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 1dgr_1_C DATA FIRST_RESID 46 DATA SEQUENCE NNPYLFRSNK FLTLFKNQHG SLRLLQRFNE DTEKLENLRD YRVLEYCSKP DATA SEQUENCE NTLLLPHHSD SDLLVLVLEG QAILVLVNPD GRDTYKLDQG DAIKIQAGTP DATA SEQUENCE FYLINPDNNQ NLRILKFAIT FRRPGTVEDF FLSSTKRLPS YLSAFSKNFL DATA SEQUENCE EASYDSPYDE IEQTLLQEEQ EGVIVKMP 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.473 175.510 -0.062 0.000 1.280 46 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 46 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 47 N N 3.939 122.591 118.700 -0.079 0.000 2.564 47 N HA 0.414 5.154 4.740 -0.000 0.000 0.248 47 N C -1.984 173.413 175.510 -0.189 0.000 0.986 47 N CA -1.868 51.133 53.050 -0.082 0.000 0.921 47 N CB 1.666 40.146 38.487 -0.011 0.000 1.136 47 N HN 0.498 nan 8.380 nan 0.000 0.509 48 P HA -0.030 nan 4.420 nan 0.000 0.233 48 P C 0.256 177.308 177.300 -0.414 0.000 1.167 48 P CA 0.763 63.608 63.100 -0.425 0.000 0.770 48 P CB 0.147 31.557 31.700 -0.484 0.000 0.837 49 Y N -0.565 119.740 120.300 0.009 0.000 2.466 49 Y HA 0.237 4.787 4.550 0.000 0.000 0.272 49 Y C 1.215 177.226 175.900 0.186 0.000 1.169 49 Y CA -0.598 57.595 58.100 0.155 0.000 1.285 49 Y CB -0.375 38.156 38.460 0.118 0.000 1.078 49 Y HN -0.085 nan 8.280 nan 0.000 0.523 50 L N 0.059 121.297 121.223 0.025 0.000 2.295 50 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 50 L C -1.543 175.152 176.870 -0.291 0.000 1.035 50 L CA -0.735 54.124 54.840 0.031 0.000 0.806 50 L CB 0.415 42.477 42.059 0.006 0.000 1.214 50 L HN -0.078 nan 8.230 nan 0.000 0.426 51 F N 4.765 124.798 119.950 0.139 0.000 2.610 51 F HA 0.530 5.057 4.527 -0.000 0.000 0.355 51 F C 0.222 176.114 175.800 0.154 0.000 1.140 51 F CA -0.807 57.267 58.000 0.123 0.000 1.037 51 F CB 0.792 39.866 39.000 0.123 0.000 1.287 51 F HN 0.340 nan 8.300 nan 0.000 0.457 52 R N 0.624 121.254 120.500 0.217 0.000 2.649 52 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 52 R C 1.181 177.660 176.300 0.299 0.000 1.105 52 R CA -0.101 56.121 56.100 0.204 0.000 1.193 52 R CB 0.565 30.933 30.300 0.114 0.000 1.120 52 R HN 0.541 nan 8.270 nan 0.000 0.561 53 S N 1.523 117.364 115.700 0.236 0.000 2.400 53 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 53 S C 1.536 176.301 174.600 0.275 0.000 1.025 53 S CA 1.608 59.946 58.200 0.229 0.000 0.993 53 S CB -0.287 62.938 63.200 0.041 0.000 0.808 53 S HN 0.678 nan 8.310 nan 0.000 0.478 54 N N 1.816 120.624 118.700 0.180 0.000 2.289 54 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 54 N C 0.852 176.463 175.510 0.168 0.000 1.016 54 N CA 0.914 54.048 53.050 0.140 0.000 0.872 54 N CB -0.285 38.251 38.487 0.082 0.000 0.973 54 N HN 0.363 nan 8.380 nan 0.000 0.433 55 K N -0.351 120.172 120.400 0.204 0.000 2.569 55 K HA 0.086 4.406 4.320 -0.000 0.000 0.193 55 K C -0.610 176.039 176.600 0.081 0.000 1.026 55 K CA -0.034 56.332 56.287 0.133 0.000 1.093 55 K CB -0.130 32.449 32.500 0.131 0.000 0.849 55 K HN 0.093 nan 8.250 nan 0.000 0.509 56 F N 1.491 121.473 119.950 0.053 0.000 2.391 56 F HA 0.233 4.760 4.527 0.000 0.000 0.359 56 F C 0.266 176.081 175.800 0.026 0.000 1.122 56 F CA -0.876 57.147 58.000 0.038 0.000 1.120 56 F CB 0.651 39.678 39.000 0.045 0.000 1.142 56 F HN -0.194 nan 8.300 nan 0.000 0.483 57 L N 2.913 124.212 121.223 0.127 0.000 2.367 57 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 57 L C 0.690 177.636 176.870 0.127 0.000 1.129 57 L CA -0.411 54.482 54.840 0.089 0.000 0.839 57 L CB 0.632 42.710 42.059 0.033 0.000 1.133 57 L HN 0.497 nan 8.230 nan 0.000 0.453 58 T N 3.528 118.141 114.554 0.097 0.000 2.727 58 T HA 0.324 4.674 4.350 -0.000 0.000 0.298 58 T C 1.104 175.853 174.700 0.081 0.000 0.942 58 T CA -0.431 61.724 62.100 0.092 0.000 0.997 58 T CB 0.274 69.170 68.868 0.046 0.000 0.917 58 T HN 0.543 nan 8.240 nan 0.000 0.487 59 L N 4.500 125.795 121.223 0.119 0.000 2.156 59 L HA 0.329 4.669 4.340 -0.000 0.000 0.208 59 L C 0.335 177.323 176.870 0.196 0.000 1.095 59 L CA 0.600 55.516 54.840 0.127 0.000 0.770 59 L CB 0.046 42.186 42.059 0.135 0.000 0.914 59 L HN 0.704 nan 8.230 nan 0.000 0.439 60 F N 0.075 120.034 119.950 0.014 0.000 2.767 60 F HA 0.322 4.849 4.527 -0.000 0.000 0.341 60 F C -0.670 175.138 175.800 0.014 0.000 1.192 60 F CA -0.974 57.021 58.000 -0.009 0.000 1.127 60 F CB 0.711 39.683 39.000 -0.047 0.000 1.388 60 F HN -0.337 nan 8.300 nan 0.000 0.574 61 K N 5.077 125.091 120.400 -0.643 0.000 2.208 61 K HA 0.590 4.910 4.320 -0.000 0.000 0.247 61 K C -1.442 174.678 176.600 -0.801 0.000 0.953 61 K CA -0.718 55.278 56.287 -0.485 0.000 0.837 61 K CB 1.649 33.992 32.500 -0.262 0.000 1.131 61 K HN 0.800 nan 8.250 nan 0.000 0.431 62 N N 1.148 119.603 118.700 -0.409 0.000 2.823 62 N HA -0.034 4.706 4.740 -0.000 0.000 0.251 62 N C -0.457 174.994 175.510 -0.098 0.000 1.392 62 N CA -0.277 52.624 53.050 -0.248 0.000 0.864 62 N CB 1.662 40.138 38.487 -0.019 0.000 1.481 62 N HN 0.722 nan 8.380 nan 0.000 0.508 63 Q N 0.188 119.941 119.800 -0.079 0.000 2.482 63 Q HA 0.054 4.394 4.340 -0.000 0.000 0.209 63 Q C -0.008 175.817 176.000 -0.291 0.000 0.961 63 Q CA 1.309 57.005 55.803 -0.179 0.000 0.945 63 Q CB -0.217 28.391 28.738 -0.216 0.000 1.012 63 Q HN 0.603 nan 8.270 nan 0.000 0.515 64 H N -0.585 118.494 119.070 0.014 0.000 2.885 64 H HA 0.451 5.007 4.556 -0.000 0.000 0.260 64 H C 0.437 175.778 175.328 0.022 0.000 0.985 64 H CA 0.381 56.449 56.048 0.034 0.000 1.210 64 H CB 1.584 31.390 29.762 0.073 0.000 1.466 64 H HN 0.386 nan 8.280 nan 0.000 0.493 65 G N -0.684 108.183 108.800 0.112 0.000 2.320 65 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 65 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 65 G C -1.441 173.490 174.900 0.051 0.000 1.306 65 G CA -0.315 44.801 45.100 0.026 0.000 0.836 65 G HN 0.326 nan 8.290 nan 0.000 0.517 66 S N -1.599 114.107 115.700 0.011 0.000 2.570 66 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 66 S C -1.778 172.941 174.600 0.200 0.000 1.149 66 S CA -0.778 57.482 58.200 0.100 0.000 0.837 66 S CB 2.086 65.289 63.200 0.004 0.000 1.124 66 S HN 1.836 nan 8.310 nan 0.000 0.465 67 L N 1.392 122.794 121.223 0.299 0.000 2.406 67 L HA 0.730 5.070 4.340 -0.000 0.000 0.272 67 L C -0.910 176.107 176.870 0.245 0.000 0.980 67 L CA -0.287 54.760 54.840 0.345 0.000 0.831 67 L CB 1.513 43.801 42.059 0.381 0.000 1.253 67 L HN 0.900 nan 8.230 nan 0.000 0.406 68 R N 4.048 124.694 120.500 0.244 0.000 2.740 68 R HA 0.804 5.144 4.340 -0.000 0.000 0.282 68 R C -1.601 174.901 176.300 0.336 0.000 0.969 68 R CA -0.931 55.333 56.100 0.274 0.000 0.918 68 R CB 2.199 32.662 30.300 0.271 0.000 1.175 68 R HN 0.550 nan 8.270 nan 0.000 0.464 69 L N 2.711 124.085 121.223 0.251 0.000 2.349 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 69 L C -1.395 175.400 176.870 -0.124 0.000 0.996 69 L CA -0.871 54.023 54.840 0.089 0.000 0.825 69 L CB 1.616 43.696 42.059 0.034 0.000 1.243 69 L HN 0.553 nan 8.230 nan 0.000 0.412 70 L N 4.498 125.455 121.223 -0.443 0.000 2.426 70 L HA 0.346 4.685 4.340 -0.000 0.000 0.271 70 L C 0.293 176.875 176.870 -0.479 0.000 1.169 70 L CA 0.366 54.721 54.840 -0.808 0.000 0.836 70 L CB 0.894 42.302 42.059 -1.086 0.000 1.112 70 L HN 0.868 nan 8.230 nan 0.000 0.465 71 Q N 3.822 123.407 119.800 -0.358 0.000 2.432 71 Q HA 0.162 4.502 4.340 -0.000 0.000 0.264 71 Q C -0.538 175.268 176.000 -0.323 0.000 1.035 71 Q CA -0.285 55.387 55.803 -0.218 0.000 0.908 71 Q CB 0.227 28.922 28.738 -0.071 0.000 1.280 71 Q HN 0.555 nan 8.270 nan 0.000 0.455 72 R N 0.848 121.224 120.500 -0.207 0.000 2.638 72 R HA -0.057 4.283 4.340 -0.000 0.000 0.268 72 R C 0.264 176.483 176.300 -0.136 0.000 1.006 72 R CA 0.003 55.988 56.100 -0.192 0.000 1.088 72 R CB 0.081 30.347 30.300 -0.058 0.000 0.950 72 R HN 0.639 nan 8.270 nan 0.000 0.419 73 F N 1.401 121.339 119.950 -0.020 0.000 2.293 73 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 73 F C 1.949 177.849 175.800 0.168 0.000 1.086 73 F CA 1.189 59.203 58.000 0.023 0.000 1.375 73 F CB -0.181 38.800 39.000 -0.032 0.000 1.045 73 F HN 0.584 nan 8.300 nan 0.000 0.516 74 N N -0.095 118.765 118.700 0.268 0.000 2.279 74 N HA -0.022 4.718 4.740 -0.000 0.000 0.226 74 N C 1.161 176.740 175.510 0.116 0.000 1.126 74 N CA 0.268 53.428 53.050 0.183 0.000 0.846 74 N CB -0.026 38.546 38.487 0.141 0.000 1.050 74 N HN 0.220 nan 8.380 nan 0.000 0.502 75 E N 1.376 121.645 120.200 0.115 0.000 2.015 75 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 75 E C 0.397 177.026 176.600 0.048 0.000 0.991 75 E CA 1.568 58.005 56.400 0.063 0.000 0.802 75 E CB -0.036 29.696 29.700 0.052 0.000 0.759 75 E HN 0.201 nan 8.360 nan 0.000 0.447 76 D N -0.905 119.527 120.400 0.053 0.000 2.349 76 D HA 0.108 4.748 4.640 -0.000 0.000 0.214 76 D C -0.298 176.001 176.300 -0.001 0.000 1.063 76 D CA 0.359 54.363 54.000 0.008 0.000 0.847 76 D CB 0.853 41.634 40.800 -0.032 0.000 0.933 76 D HN 0.041 nan 8.370 nan 0.000 0.513 77 T N 0.366 114.939 114.554 0.032 0.000 2.982 77 T HA 0.110 4.460 4.350 -0.000 0.000 0.321 77 T C 0.064 174.792 174.700 0.046 0.000 1.229 77 T CA -0.588 61.520 62.100 0.013 0.000 1.044 77 T CB 1.735 70.583 68.868 -0.033 0.000 1.184 77 T HN -0.154 nan 8.240 nan 0.000 0.477 78 E N 3.188 123.407 120.200 0.031 0.000 2.489 78 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 78 E C 0.801 177.437 176.600 0.061 0.000 1.057 78 E CA 0.278 56.706 56.400 0.046 0.000 0.866 78 E CB 0.026 29.745 29.700 0.032 0.000 0.916 78 E HN 0.668 nan 8.360 nan 0.000 0.500 79 K N 0.518 120.953 120.400 0.060 0.000 2.459 79 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 79 K C 0.906 177.604 176.600 0.163 0.000 1.030 79 K CA 0.321 56.667 56.287 0.099 0.000 1.026 79 K CB 0.304 32.837 32.500 0.055 0.000 0.809 79 K HN 0.120 nan 8.250 nan 0.000 0.504 80 L N 0.866 122.183 121.223 0.157 0.000 3.168 80 L HA 0.163 4.503 4.340 -0.000 0.000 0.277 80 L C 0.820 177.779 176.870 0.149 0.000 1.308 80 L CA -0.248 54.698 54.840 0.177 0.000 0.976 80 L CB 0.561 42.765 42.059 0.242 0.000 1.383 80 L HN -0.047 nan 8.230 nan 0.000 0.572 81 E N 1.427 121.697 120.200 0.116 0.000 2.204 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 81 E C 1.679 178.341 176.600 0.103 0.000 0.990 81 E CA 0.941 57.400 56.400 0.099 0.000 0.821 81 E CB -0.004 29.739 29.700 0.073 0.000 0.750 81 E HN 0.644 nan 8.360 nan 0.000 0.477 82 N N 0.549 119.312 118.700 0.105 0.000 2.571 82 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 82 N C 1.267 176.886 175.510 0.182 0.000 1.154 82 N CA 0.455 53.574 53.050 0.116 0.000 0.907 82 N CB -0.099 38.440 38.487 0.086 0.000 0.977 82 N HN 0.231 nan 8.380 nan 0.000 0.449 83 L N 0.608 121.942 121.223 0.185 0.000 2.857 83 L HA 0.257 4.597 4.340 -0.000 0.000 0.249 83 L C 2.226 179.307 176.870 0.353 0.000 1.172 83 L CA -0.255 54.764 54.840 0.299 0.000 0.980 83 L CB 0.130 42.180 42.059 -0.015 0.000 1.299 83 L HN 0.130 nan 8.230 nan 0.000 0.535 84 R N -0.579 120.036 120.500 0.191 0.000 2.152 84 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 84 R C 0.492 176.784 176.300 -0.014 0.000 1.117 84 R CA 1.520 57.684 56.100 0.106 0.000 0.981 84 R CB -0.254 30.081 30.300 0.059 0.000 0.870 84 R HN 0.206 nan 8.270 nan 0.000 0.451 85 D N -0.187 120.102 120.400 -0.185 0.000 2.349 85 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 85 D C -0.487 175.447 176.300 -0.610 0.000 1.029 85 D CA 0.605 54.346 54.000 -0.432 0.000 0.879 85 D CB 0.063 40.518 40.800 -0.576 0.000 0.906 85 D HN 0.250 nan 8.370 nan 0.000 0.528 86 Y N 0.197 120.494 120.300 -0.005 0.000 2.377 86 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 86 Y C 0.728 176.579 175.900 -0.081 0.000 1.011 86 Y CA -0.953 57.063 58.100 -0.140 0.000 1.093 86 Y CB 1.336 39.705 38.460 -0.152 0.000 1.201 86 Y HN -0.445 nan 8.280 nan 0.000 0.455 87 R N 1.550 121.983 120.500 -0.113 0.000 2.686 87 R HA 0.689 5.029 4.340 -0.000 0.000 0.286 87 R C -1.592 174.630 176.300 -0.131 0.000 0.969 87 R CA -1.163 54.838 56.100 -0.164 0.000 0.898 87 R CB 2.264 32.474 30.300 -0.151 0.000 1.183 87 R HN 0.502 nan 8.270 nan 0.000 0.456 88 V N 4.072 123.918 119.914 -0.114 0.000 2.459 88 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 88 V C -0.344 175.805 176.094 0.092 0.000 1.029 88 V CA -0.767 61.580 62.300 0.078 0.000 0.874 88 V CB 1.594 33.502 31.823 0.142 0.000 0.985 88 V HN 0.453 nan 8.190 nan 0.000 0.438 89 L N 3.712 125.058 121.223 0.206 0.000 2.323 89 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 89 L C -0.265 176.802 176.870 0.328 0.000 1.012 89 L CA -0.310 54.688 54.840 0.264 0.000 0.820 89 L CB 1.951 44.134 42.059 0.206 0.000 1.334 89 L HN 0.745 nan 8.230 nan 0.000 0.427 90 E N 0.595 120.998 120.200 0.339 0.000 2.272 90 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 90 E C -2.084 174.679 176.600 0.273 0.000 0.877 90 E CA -0.670 55.878 56.400 0.247 0.000 0.755 90 E CB 1.972 31.724 29.700 0.086 0.000 1.192 90 E HN 0.493 nan 8.360 nan 0.000 0.422 91 Y N 3.914 124.286 120.300 0.120 0.000 2.361 91 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 91 Y C -1.614 174.345 175.900 0.099 0.000 0.965 91 Y CA -1.120 57.057 58.100 0.128 0.000 1.091 91 Y CB 1.407 39.965 38.460 0.164 0.000 1.182 91 Y HN 0.674 nan 8.280 nan 0.000 0.450 92 C N 6.175 125.142 119.300 -0.555 0.000 2.482 92 C HA 0.918 5.378 4.460 -0.000 0.000 0.317 92 C C -1.148 173.488 174.990 -0.590 0.000 1.197 92 C CA 0.127 58.874 59.018 -0.451 0.000 1.432 92 C CB -0.012 27.609 27.740 -0.198 0.000 2.062 92 C HN 1.008 nan 8.230 nan 0.000 0.471 93 S N 4.925 120.378 115.700 -0.411 0.000 2.564 93 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 93 S C -1.206 173.368 174.600 -0.043 0.000 1.124 93 S CA -0.805 57.274 58.200 -0.202 0.000 0.869 93 S CB 1.258 64.381 63.200 -0.128 0.000 1.105 93 S HN 0.876 nan 8.310 nan 0.000 0.472 94 K N 0.770 121.187 120.400 0.028 0.000 2.117 94 K HA 0.497 4.817 4.320 -0.000 0.000 0.240 94 K C -2.694 173.953 176.600 0.078 0.000 1.031 94 K CA -2.162 54.153 56.287 0.046 0.000 0.909 94 K CB -0.036 32.494 32.500 0.050 0.000 1.097 94 K HN 0.376 nan 8.250 nan 0.000 0.492 95 P HA -0.039 nan 4.420 nan 0.000 0.266 95 P C -1.155 176.199 177.300 0.090 0.000 1.193 95 P CA 0.447 63.590 63.100 0.072 0.000 0.770 95 P CB 0.141 31.874 31.700 0.054 0.000 0.836 96 N N -1.168 117.581 118.700 0.082 0.000 2.696 96 N HA -0.150 4.590 4.740 -0.000 0.000 0.256 96 N C -0.585 174.972 175.510 0.079 0.000 1.031 96 N CA 1.209 54.305 53.050 0.077 0.000 0.730 96 N CB -1.756 36.769 38.487 0.063 0.000 0.894 96 N HN 0.523 nan 8.380 nan 0.000 0.544 97 T N -2.701 111.913 114.554 0.100 0.000 2.907 97 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 97 T C -0.660 174.119 174.700 0.131 0.000 1.043 97 T CA -1.066 61.092 62.100 0.098 0.000 1.003 97 T CB 2.547 71.502 68.868 0.144 0.000 1.084 97 T HN 0.229 nan 8.240 nan 0.000 0.483 98 L N 1.900 123.189 121.223 0.110 0.000 2.410 98 L HA 0.765 5.105 4.340 -0.000 0.000 0.270 98 L C -1.592 175.363 176.870 0.142 0.000 0.983 98 L CA -1.108 53.812 54.840 0.132 0.000 0.822 98 L CB 1.849 43.945 42.059 0.062 0.000 1.285 98 L HN 0.802 nan 8.230 nan 0.000 0.409 99 L N 5.584 126.916 121.223 0.182 0.000 2.260 99 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 99 L C -0.638 176.315 176.870 0.138 0.000 1.057 99 L CA -0.031 54.893 54.840 0.140 0.000 0.811 99 L CB 0.667 42.746 42.059 0.034 0.000 1.184 99 L HN 0.640 nan 8.230 nan 0.000 0.429 100 L N 7.351 128.648 121.223 0.124 0.000 2.506 100 L HA 0.166 4.506 4.340 -0.000 0.000 0.281 100 L C -1.683 175.287 176.870 0.165 0.000 1.228 100 L CA -1.524 53.389 54.840 0.121 0.000 0.850 100 L CB -0.149 41.985 42.059 0.124 0.000 1.110 100 L HN 0.543 nan 8.230 nan 0.000 0.496 101 P HA 0.003 nan 4.420 nan 0.000 0.264 101 P C -1.056 176.223 177.300 -0.036 0.000 1.183 101 P CA 0.588 63.721 63.100 0.057 0.000 0.763 101 P CB 0.406 32.168 31.700 0.104 0.000 0.807 102 H N 0.359 119.161 119.070 -0.447 0.000 2.987 102 H HA 0.347 4.903 4.556 -0.000 0.000 0.316 102 H C -1.124 173.993 175.328 -0.352 0.000 1.380 102 H CA -0.757 54.970 56.048 -0.534 0.000 1.160 102 H CB 1.021 29.936 29.762 -1.412 0.000 1.865 102 H HN 0.635 nan 8.280 nan 0.000 0.521 103 H N 0.398 119.347 119.070 -0.202 0.000 2.569 103 H HA 0.631 5.187 4.556 -0.000 0.000 0.357 103 H C -1.142 174.237 175.328 0.085 0.000 1.153 103 H CA -0.629 55.366 56.048 -0.088 0.000 1.193 103 H CB 2.295 32.047 29.762 -0.017 0.000 1.602 103 H HN 0.499 nan 8.280 nan 0.000 0.523 104 S N 0.206 116.032 115.700 0.209 0.000 2.651 104 S HA 0.061 4.531 4.470 -0.000 0.000 0.291 104 S C 0.719 175.449 174.600 0.218 0.000 1.141 104 S CA -0.402 57.913 58.200 0.191 0.000 1.027 104 S CB 0.924 64.250 63.200 0.210 0.000 1.043 104 S HN 0.820 nan 8.310 nan 0.000 0.530 105 D N 1.346 121.836 120.400 0.150 0.000 2.339 105 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 105 D C 0.060 176.264 176.300 -0.161 0.000 1.050 105 D CA -0.011 54.023 54.000 0.056 0.000 0.856 105 D CB 0.062 40.898 40.800 0.059 0.000 0.922 105 D HN 0.219 nan 8.370 nan 0.000 0.518 106 S N -0.214 115.451 115.700 -0.060 0.000 2.677 106 S HA 0.328 4.798 4.470 -0.000 0.000 0.304 106 S C -0.761 173.915 174.600 0.128 0.000 1.108 106 S CA -0.871 57.283 58.200 -0.077 0.000 0.944 106 S CB 1.962 65.100 63.200 -0.102 0.000 1.127 106 S HN 0.001 nan 8.310 nan 0.000 0.511 107 D N 1.579 122.107 120.400 0.214 0.000 2.308 107 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 107 D C -0.691 175.665 176.300 0.094 0.000 1.127 107 D CA 0.117 54.217 54.000 0.166 0.000 0.876 107 D CB 0.613 41.522 40.800 0.182 0.000 1.176 107 D HN 0.257 nan 8.370 nan 0.000 0.446 108 L N 2.209 123.459 121.223 0.046 0.000 2.346 108 L HA 0.392 4.731 4.340 -0.000 0.000 0.276 108 L C -0.580 176.311 176.870 0.035 0.000 1.006 108 L CA -1.104 53.756 54.840 0.034 0.000 0.817 108 L CB 1.830 43.872 42.059 -0.028 0.000 1.272 108 L HN 0.090 nan 8.230 nan 0.000 0.421 109 L N 4.386 125.677 121.223 0.113 0.000 2.301 109 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 109 L C -0.611 176.314 176.870 0.091 0.000 1.022 109 L CA -0.283 54.620 54.840 0.105 0.000 0.854 109 L CB 1.422 43.600 42.059 0.199 0.000 1.226 109 L HN 0.233 nan 8.230 nan 0.000 0.429 110 V N 6.009 125.930 119.914 0.013 0.000 2.432 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 110 V C -0.329 175.781 176.094 0.027 0.000 1.043 110 V CA -0.456 61.856 62.300 0.020 0.000 0.925 110 V CB 1.367 33.164 31.823 -0.044 0.000 0.985 110 V HN 0.596 nan 8.190 nan 0.000 0.466 111 L N 6.677 127.937 121.223 0.062 0.000 2.404 111 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 111 L C -0.328 176.583 176.870 0.068 0.000 0.980 111 L CA -0.179 54.691 54.840 0.049 0.000 0.836 111 L CB 1.949 44.034 42.059 0.043 0.000 1.238 111 L HN 0.416 nan 8.230 nan 0.000 0.408 112 V N 7.173 127.121 119.914 0.057 0.000 2.397 112 V HA 0.073 4.193 4.120 -0.000 0.000 0.262 112 V C 1.467 177.594 176.094 0.055 0.000 1.047 112 V CA 0.133 62.475 62.300 0.069 0.000 1.003 112 V CB 0.463 32.323 31.823 0.062 0.000 1.037 112 V HN 0.797 nan 8.190 nan 0.000 0.480 113 L N 2.908 124.167 121.223 0.060 0.000 2.162 113 L HA 0.240 4.580 4.340 -0.000 0.000 0.205 113 L C 1.095 177.985 176.870 0.035 0.000 1.086 113 L CA 1.091 55.957 54.840 0.044 0.000 0.778 113 L CB 0.189 42.275 42.059 0.045 0.000 0.928 113 L HN 0.678 nan 8.230 nan 0.000 0.446 114 E N -1.126 119.097 120.200 0.039 0.000 2.352 114 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 114 E C -0.634 175.989 176.600 0.039 0.000 0.930 114 E CA 0.171 56.589 56.400 0.031 0.000 0.765 114 E CB 1.968 31.679 29.700 0.019 0.000 1.219 114 E HN 0.111 nan 8.360 nan 0.000 0.434 115 G N 2.468 111.290 108.800 0.037 0.000 2.548 115 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.208 115 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.208 115 G C -1.016 173.916 174.900 0.053 0.000 1.308 115 G CA -0.092 45.035 45.100 0.044 0.000 0.924 115 G HN 0.622 nan 8.290 nan 0.000 0.540 116 Q N -0.630 119.208 119.800 0.063 0.000 2.423 116 Q HA 0.739 5.079 4.340 -0.000 0.000 0.278 116 Q C -0.519 175.534 176.000 0.090 0.000 1.097 116 Q CA -0.297 55.546 55.803 0.068 0.000 0.809 116 Q CB 1.975 30.748 28.738 0.059 0.000 1.391 116 Q HN 2.143 nan 8.270 nan 0.000 0.428 117 A N 2.727 125.604 122.820 0.096 0.000 2.572 117 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 117 A C -1.694 175.958 177.584 0.113 0.000 1.072 117 A CA -0.613 51.496 52.037 0.120 0.000 0.691 117 A CB 1.418 20.504 19.000 0.144 0.000 1.291 117 A HN 0.572 nan 8.150 nan 0.000 0.404 118 I N 1.586 122.230 120.570 0.124 0.000 2.378 118 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 118 I C -0.887 175.296 176.117 0.109 0.000 0.992 118 I CA -0.557 60.808 61.300 0.109 0.000 1.154 118 I CB 1.121 39.184 38.000 0.106 0.000 1.315 118 I HN 0.574 nan 8.210 nan 0.000 0.448 119 L N 8.144 129.424 121.223 0.096 0.000 2.349 119 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 119 L C -0.930 175.938 176.870 -0.002 0.000 0.996 119 L CA -0.385 54.501 54.840 0.077 0.000 0.825 119 L CB 1.751 43.876 42.059 0.111 0.000 1.243 119 L HN 0.277 nan 8.230 nan 0.000 0.412 120 V N 6.640 126.423 119.914 -0.217 0.000 2.357 120 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 120 V C -0.129 175.823 176.094 -0.237 0.000 1.018 120 V CA -0.508 61.565 62.300 -0.379 0.000 0.841 120 V CB 1.447 32.694 31.823 -0.961 0.000 0.991 120 V HN 0.580 nan 8.190 nan 0.000 0.437 121 L N 5.712 126.904 121.223 -0.052 0.000 2.265 121 L HA 0.518 4.858 4.340 -0.000 0.000 0.289 121 L C -0.327 176.557 176.870 0.022 0.000 1.033 121 L CA -0.677 54.184 54.840 0.035 0.000 0.814 121 L CB 1.614 43.727 42.059 0.090 0.000 1.203 121 L HN 0.348 nan 8.230 nan 0.000 0.423 122 V N 3.826 123.771 119.914 0.052 0.000 2.432 122 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 122 V C 0.184 176.309 176.094 0.052 0.000 1.046 122 V CA -0.563 61.775 62.300 0.063 0.000 0.945 122 V CB 0.930 32.816 31.823 0.106 0.000 0.992 122 V HN 0.716 nan 8.190 nan 0.000 0.471 123 N N 6.926 125.647 118.700 0.036 0.000 2.432 123 N HA 0.458 5.198 4.740 -0.000 0.000 0.292 123 N C -1.804 173.719 175.510 0.021 0.000 1.193 123 N CA -1.602 51.462 53.050 0.024 0.000 0.878 123 N CB 1.674 40.171 38.487 0.017 0.000 1.252 123 N HN 0.293 nan 8.380 nan 0.000 0.520 124 P HA -0.056 nan 4.420 nan 0.000 0.233 124 P C 0.307 177.612 177.300 0.009 0.000 1.167 124 P CA 1.116 64.222 63.100 0.009 0.000 0.770 124 P CB 0.538 32.236 31.700 -0.002 0.000 0.837 125 D N -0.533 119.872 120.400 0.008 0.000 2.262 125 D HA 0.151 4.791 4.640 -0.000 0.000 0.212 125 D C 1.261 177.566 176.300 0.008 0.000 0.964 125 D CA 1.227 55.230 54.000 0.006 0.000 0.875 125 D CB 0.395 41.196 40.800 0.003 0.000 0.996 125 D HN 0.178 nan 8.370 nan 0.000 0.497 126 G N -1.046 107.761 108.800 0.012 0.000 2.539 126 G HA2 0.397 4.357 3.960 -0.000 0.000 0.138 126 G HA3 0.397 4.357 3.960 -0.000 0.000 0.138 126 G C -1.389 173.519 174.900 0.014 0.000 1.148 126 G CA -0.265 44.842 45.100 0.012 0.000 1.057 126 G HN 0.342 nan 8.290 nan 0.000 0.511 127 R N -0.521 119.980 120.500 0.001 0.000 2.716 127 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 127 R C -2.338 173.930 176.300 -0.054 0.000 1.028 127 R CA -0.905 55.190 56.100 -0.010 0.000 0.883 127 R CB 1.747 32.051 30.300 0.008 0.000 1.250 127 R HN 0.397 nan 8.270 nan 0.000 0.465 128 D N 1.001 121.348 120.400 -0.087 0.000 2.646 128 D HA 0.367 5.007 4.640 -0.000 0.000 0.245 128 D C -0.908 175.195 176.300 -0.330 0.000 1.099 128 D CA -0.387 53.482 54.000 -0.219 0.000 0.849 128 D CB 2.620 43.321 40.800 -0.166 0.000 1.448 128 D HN 0.464 nan 8.370 nan 0.000 0.489 129 T N 1.640 115.914 114.554 -0.467 0.000 2.823 129 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 129 T C -0.868 173.468 174.700 -0.607 0.000 0.998 129 T CA -0.446 61.429 62.100 -0.374 0.000 0.994 129 T CB 0.726 69.479 68.868 -0.191 0.000 0.960 129 T HN 0.149 nan 8.240 nan 0.000 0.448 130 Y N 1.154 121.436 120.300 -0.030 0.000 2.477 130 Y HA 0.502 5.052 4.550 -0.000 0.000 0.347 130 Y C 0.173 176.073 175.900 -0.001 0.000 0.981 130 Y CA -1.167 56.923 58.100 -0.017 0.000 1.033 130 Y CB 1.878 40.322 38.460 -0.027 0.000 1.245 130 Y HN 0.416 nan 8.280 nan 0.000 0.455 131 K N 4.275 124.774 120.400 0.164 0.000 2.293 131 K HA 0.586 4.906 4.320 -0.000 0.000 0.267 131 K C -1.602 175.062 176.600 0.107 0.000 1.010 131 K CA -0.283 56.069 56.287 0.107 0.000 0.875 131 K CB 0.458 33.001 32.500 0.073 0.000 1.106 131 K HN 0.708 nan 8.250 nan 0.000 0.450 132 L N 3.569 124.848 121.223 0.094 0.000 2.309 132 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 132 L C -0.219 176.687 176.870 0.061 0.000 1.036 132 L CA -0.925 53.957 54.840 0.069 0.000 0.806 132 L CB 1.491 43.588 42.059 0.063 0.000 1.220 132 L HN 0.617 nan 8.230 nan 0.000 0.429 133 D N 0.873 121.301 120.400 0.046 0.000 2.340 133 D HA 0.132 4.772 4.640 -0.000 0.000 0.243 133 D C -0.270 176.052 176.300 0.036 0.000 0.988 133 D CA -0.483 53.542 54.000 0.041 0.000 0.959 133 D CB 1.445 42.265 40.800 0.034 0.000 1.226 133 D HN 0.290 nan 8.370 nan 0.000 0.509 134 Q N 0.492 120.313 119.800 0.035 0.000 2.320 134 Q HA 0.150 4.490 4.340 -0.000 0.000 0.311 134 Q C 0.750 176.764 176.000 0.023 0.000 1.083 134 Q CA 1.226 57.048 55.803 0.031 0.000 1.001 134 Q CB 0.165 28.919 28.738 0.027 0.000 1.074 134 Q HN 0.815 nan 8.270 nan 0.000 0.379 135 G N 4.281 113.094 108.800 0.021 0.000 2.238 135 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 135 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 135 G C -0.182 174.722 174.900 0.006 0.000 0.996 135 G CA 0.036 45.143 45.100 0.012 0.000 0.632 135 G HN 0.619 nan 8.290 nan 0.000 0.503 136 D N 1.179 121.585 120.400 0.010 0.000 2.339 136 D HA 0.681 5.321 4.640 -0.000 0.000 0.245 136 D C 0.554 176.849 176.300 -0.010 0.000 1.115 136 D CA 1.178 55.176 54.000 -0.002 0.000 0.917 136 D CB 1.492 42.295 40.800 0.004 0.000 1.192 136 D HN 0.936 nan 8.370 nan 0.000 0.428 137 A N 1.285 124.087 122.820 -0.031 0.000 2.539 137 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 137 A C -1.090 176.449 177.584 -0.076 0.000 1.073 137 A CA -0.628 51.386 52.037 -0.038 0.000 0.700 137 A CB 1.408 20.389 19.000 -0.031 0.000 1.296 137 A HN 0.536 nan 8.150 nan 0.000 0.405 138 I N 0.085 120.600 120.570 -0.091 0.000 2.908 138 I HA 0.466 4.636 4.170 -0.000 0.000 0.300 138 I C -1.218 174.825 176.117 -0.124 0.000 1.385 138 I CA -0.627 60.584 61.300 -0.148 0.000 1.004 138 I CB 2.024 39.877 38.000 -0.245 0.000 1.309 138 I HN 0.755 nan 8.210 nan 0.000 0.449 139 K N 6.939 127.263 120.400 -0.126 0.000 2.159 139 K HA 0.625 4.945 4.320 -0.000 0.000 0.266 139 K C -1.567 174.952 176.600 -0.135 0.000 0.975 139 K CA -0.550 55.682 56.287 -0.092 0.000 0.865 139 K CB 1.189 33.659 32.500 -0.050 0.000 1.087 139 K HN 0.556 nan 8.250 nan 0.000 0.446 140 I N 4.526 125.008 120.570 -0.147 0.000 2.382 140 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 140 I C -0.091 175.970 176.117 -0.093 0.000 1.002 140 I CA -0.805 60.376 61.300 -0.199 0.000 1.135 140 I CB 1.868 39.607 38.000 -0.434 0.000 1.288 140 I HN 0.589 nan 8.210 nan 0.000 0.448 141 Q N 3.886 123.658 119.800 -0.046 0.000 2.352 141 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 141 Q C 0.315 176.354 176.000 0.065 0.000 0.976 141 Q CA -0.532 55.280 55.803 0.015 0.000 0.881 141 Q CB 1.351 30.091 28.738 0.005 0.000 1.235 141 Q HN 0.773 nan 8.270 nan 0.000 0.419 142 A N 1.434 124.341 122.820 0.144 0.000 2.561 142 A HA 0.317 4.637 4.320 -0.000 0.000 0.234 142 A C 1.252 178.927 177.584 0.152 0.000 1.055 142 A CA 0.835 52.996 52.037 0.207 0.000 0.756 142 A CB -0.523 18.722 19.000 0.409 0.000 0.986 142 A HN 1.044 nan 8.150 nan 0.000 0.505 143 G N 1.357 110.254 108.800 0.162 0.000 2.225 143 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 143 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 143 G C 0.455 175.355 174.900 -0.000 0.000 0.988 143 G CA 0.596 45.714 45.100 0.029 0.000 0.625 143 G HN 1.334 nan 8.290 nan 0.000 0.527 144 T N 3.808 118.416 114.554 0.090 0.000 2.737 144 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 144 T C -2.235 172.587 174.700 0.204 0.000 0.922 144 T CA -0.581 61.578 62.100 0.097 0.000 1.079 144 T CB 1.798 70.707 68.868 0.067 0.000 0.892 144 T HN 0.118 nan 8.240 nan 0.000 0.514 145 P HA 0.407 nan 4.420 nan 0.000 0.271 145 P C -0.823 176.573 177.300 0.160 0.000 1.216 145 P CA -0.352 62.821 63.100 0.121 0.000 0.776 145 P CB 0.306 32.073 31.700 0.111 0.000 0.881 146 F N 1.100 120.973 119.950 -0.129 0.000 2.678 146 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 146 F C -1.848 173.933 175.800 -0.031 0.000 1.118 146 F CA -1.551 56.373 58.000 -0.127 0.000 0.959 146 F CB 0.862 39.762 39.000 -0.168 0.000 1.305 146 F HN 0.348 nan 8.300 nan 0.000 0.443 147 Y N 1.252 121.571 120.300 0.030 0.000 2.545 147 Y HA 0.881 5.431 4.550 -0.000 0.000 0.348 147 Y C -2.078 173.919 175.900 0.162 0.000 1.002 147 Y CA -1.810 56.291 58.100 0.002 0.000 1.039 147 Y CB 1.481 39.948 38.460 0.012 0.000 1.271 147 Y HN 0.815 nan 8.280 nan 0.000 0.467 148 L N 3.375 124.781 121.223 0.304 0.000 2.362 148 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 148 L C -1.105 175.928 176.870 0.272 0.000 1.002 148 L CA -1.319 53.673 54.840 0.253 0.000 0.818 148 L CB 1.702 43.878 42.059 0.196 0.000 1.298 148 L HN 0.772 nan 8.230 nan 0.000 0.420 149 I N 3.198 123.913 120.570 0.242 0.000 2.545 149 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 149 I C -0.683 175.546 176.117 0.187 0.000 1.040 149 I CA -0.775 60.655 61.300 0.216 0.000 1.068 149 I CB 2.121 40.239 38.000 0.198 0.000 1.251 149 I HN 0.512 nan 8.210 nan 0.000 0.424 150 N N 7.856 126.660 118.700 0.173 0.000 2.589 150 N HA 0.311 5.051 4.740 -0.000 0.000 0.232 150 N C -1.858 173.717 175.510 0.109 0.000 1.015 150 N CA -2.432 50.702 53.050 0.140 0.000 0.931 150 N CB 1.310 39.877 38.487 0.133 0.000 1.150 150 N HN 0.283 nan 8.380 nan 0.000 0.512 151 P HA -0.018 nan 4.420 nan 0.000 0.224 151 P C 0.007 177.345 177.300 0.064 0.000 1.157 151 P CA 0.311 63.458 63.100 0.078 0.000 0.799 151 P CB 0.401 32.145 31.700 0.074 0.000 0.809 152 D N 0.071 120.509 120.400 0.062 0.000 2.390 152 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 152 D C 1.269 177.598 176.300 0.048 0.000 1.189 152 D CA 0.364 54.395 54.000 0.051 0.000 0.887 152 D CB 0.449 41.277 40.800 0.047 0.000 1.198 152 D HN -0.125 nan 8.370 nan 0.000 0.444 153 N N 1.401 120.125 118.700 0.040 0.000 2.250 153 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 153 N C 0.091 175.620 175.510 0.032 0.000 1.116 153 N CA 0.099 53.171 53.050 0.037 0.000 0.881 153 N CB 0.245 38.752 38.487 0.032 0.000 1.006 153 N HN 0.389 nan 8.380 nan 0.000 0.491 154 N N 0.078 118.795 118.700 0.029 0.000 2.419 154 N HA -0.006 4.734 4.740 -0.000 0.000 0.216 154 N C 0.288 175.811 175.510 0.020 0.000 1.118 154 N CA 0.030 53.093 53.050 0.022 0.000 0.850 154 N CB 1.078 39.576 38.487 0.018 0.000 1.292 154 N HN 0.187 nan 8.380 nan 0.000 0.467 155 Q N 1.329 121.143 119.800 0.024 0.000 2.235 155 Q HA 0.230 4.570 4.340 -0.000 0.000 0.250 155 Q C -0.704 175.310 176.000 0.025 0.000 0.909 155 Q CA -0.523 55.293 55.803 0.022 0.000 0.910 155 Q CB 0.980 29.733 28.738 0.024 0.000 1.223 155 Q HN 0.061 nan 8.270 nan 0.000 0.432 156 N N 1.653 120.362 118.700 0.014 0.000 2.347 156 N HA 0.294 5.034 4.740 -0.000 0.000 0.253 156 N C -1.043 174.476 175.510 0.016 0.000 1.274 156 N CA -0.260 52.794 53.050 0.008 0.000 0.941 156 N CB 0.472 38.951 38.487 -0.013 0.000 1.200 156 N HN 0.428 nan 8.380 nan 0.000 0.514 157 L N 0.386 121.612 121.223 0.005 0.000 2.349 157 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 157 L C -0.752 176.114 176.870 -0.006 0.000 0.996 157 L CA -0.307 54.551 54.840 0.031 0.000 0.825 157 L CB 0.911 43.022 42.059 0.086 0.000 1.243 157 L HN 0.372 nan 8.230 nan 0.000 0.412 158 R N 6.026 126.543 120.500 0.029 0.000 2.480 158 R HA 0.700 5.040 4.340 -0.000 0.000 0.306 158 R C -1.348 175.009 176.300 0.095 0.000 0.958 158 R CA -0.642 55.474 56.100 0.027 0.000 0.861 158 R CB 1.886 32.191 30.300 0.008 0.000 1.171 158 R HN 0.624 nan 8.270 nan 0.000 0.445 159 I N 3.592 124.257 120.570 0.157 0.000 2.582 159 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 159 I C -1.046 175.189 176.117 0.196 0.000 1.066 159 I CA -1.136 60.282 61.300 0.196 0.000 1.053 159 I CB 2.304 40.476 38.000 0.287 0.000 1.241 159 I HN 0.289 nan 8.210 nan 0.000 0.421 160 L N 6.947 128.267 121.223 0.162 0.000 2.282 160 L HA 0.440 4.779 4.340 -0.000 0.000 0.288 160 L C -0.681 176.306 176.870 0.196 0.000 1.033 160 L CA -0.025 54.923 54.840 0.180 0.000 0.807 160 L CB 0.657 42.806 42.059 0.149 0.000 1.209 160 L HN 0.429 nan 8.230 nan 0.000 0.423 161 K N 5.541 126.079 120.400 0.230 0.000 2.339 161 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 161 K C -1.394 175.372 176.600 0.276 0.000 0.986 161 K CA -0.467 55.951 56.287 0.219 0.000 0.866 161 K CB 1.333 33.951 32.500 0.196 0.000 1.103 161 K HN 0.399 nan 8.250 nan 0.000 0.441 162 F N 2.783 122.794 119.950 0.102 0.000 2.391 162 F HA 0.404 4.931 4.527 0.000 0.000 0.359 162 F C -0.306 175.574 175.800 0.133 0.000 1.122 162 F CA -0.813 57.259 58.000 0.120 0.000 1.120 162 F CB 0.737 39.792 39.000 0.092 0.000 1.142 162 F HN 0.522 nan 8.300 nan 0.000 0.483 163 A N 6.734 129.422 122.820 -0.220 0.000 2.301 163 A HA 0.710 5.030 4.320 -0.000 0.000 0.312 163 A C -0.985 176.467 177.584 -0.221 0.000 1.182 163 A CA -0.529 51.424 52.037 -0.141 0.000 0.826 163 A CB 0.303 19.252 19.000 -0.084 0.000 1.134 163 A HN 0.657 nan 8.150 nan 0.000 0.501 164 I N 2.614 123.155 120.570 -0.049 0.000 2.405 164 I HA 0.258 4.428 4.170 -0.000 0.000 0.280 164 I C 0.845 176.964 176.117 0.003 0.000 1.027 164 I CA 0.097 61.389 61.300 -0.014 0.000 1.161 164 I CB 1.694 39.791 38.000 0.161 0.000 1.300 164 I HN 0.704 nan 8.210 nan 0.000 0.463 165 T N 2.104 116.581 114.554 -0.130 0.000 2.913 165 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 165 T C 0.457 175.134 174.700 -0.038 0.000 1.008 165 T CA -0.108 61.892 62.100 -0.167 0.000 1.067 165 T CB 1.117 69.863 68.868 -0.204 0.000 0.996 165 T HN 0.527 nan 8.240 nan 0.000 0.513 166 F N -0.854 119.057 119.950 -0.066 0.000 2.706 166 F HA 0.425 4.952 4.527 -0.000 0.000 0.370 166 F C 1.951 177.733 175.800 -0.030 0.000 0.828 166 F CA -0.717 57.252 58.000 -0.052 0.000 1.028 166 F CB -0.155 38.822 39.000 -0.038 0.000 0.981 166 F HN 0.583 nan 8.300 nan 0.000 0.617 167 R N 1.568 121.805 120.500 -0.439 0.000 2.061 167 R HA 0.113 4.453 4.340 -0.000 0.000 0.230 167 R C 0.509 176.753 176.300 -0.093 0.000 1.140 167 R CA 1.337 57.334 56.100 -0.172 0.000 0.940 167 R CB 0.039 30.173 30.300 -0.276 0.000 0.839 167 R HN 0.295 nan 8.270 nan 0.000 0.429 168 R N 0.926 121.342 120.500 -0.141 0.000 2.472 168 R HA 0.318 4.658 4.340 -0.000 0.000 0.294 168 R C -2.593 173.649 176.300 -0.096 0.000 1.243 168 R CA -2.208 53.842 56.100 -0.085 0.000 1.023 168 R CB 1.699 31.957 30.300 -0.071 0.000 1.157 168 R HN 0.054 nan 8.270 nan 0.000 0.530 169 P HA -0.101 nan 4.420 nan 0.000 0.257 169 P C 0.543 177.794 177.300 -0.081 0.000 1.153 169 P CA 1.795 64.847 63.100 -0.080 0.000 0.762 169 P CB 0.594 32.264 31.700 -0.050 0.000 0.743 170 G N 2.040 110.776 108.800 -0.106 0.000 2.234 170 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 170 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 170 G C 0.236 175.078 174.900 -0.096 0.000 0.987 170 G CA 0.249 45.294 45.100 -0.091 0.000 0.625 170 G HN 0.593 nan 8.290 nan 0.000 0.532 171 T N 0.430 114.923 114.554 -0.101 0.000 2.794 171 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 171 T C -0.405 174.229 174.700 -0.111 0.000 0.987 171 T CA 0.172 62.214 62.100 -0.095 0.000 0.993 171 T CB 2.583 71.402 68.868 -0.081 0.000 0.939 171 T HN 1.039 nan 8.240 nan 0.000 0.449 172 V N 3.464 123.322 119.914 -0.092 0.000 2.540 172 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 172 V C -1.175 174.881 176.094 -0.063 0.000 1.035 172 V CA -0.594 61.659 62.300 -0.079 0.000 0.873 172 V CB 1.677 33.467 31.823 -0.055 0.000 0.992 172 V HN 0.776 nan 8.190 nan 0.000 0.428 173 E N 3.882 124.047 120.200 -0.058 0.000 2.227 173 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 173 E C -1.608 174.943 176.600 -0.083 0.000 0.907 173 E CA -0.612 55.721 56.400 -0.111 0.000 0.786 173 E CB 2.296 31.901 29.700 -0.158 0.000 1.191 173 E HN 0.720 nan 8.360 nan 0.000 0.411 174 D N 0.978 121.271 120.400 -0.179 0.000 2.498 174 D HA 0.404 5.044 4.640 -0.000 0.000 0.247 174 D C -0.960 175.156 176.300 -0.307 0.000 1.070 174 D CA -0.375 53.567 54.000 -0.097 0.000 0.842 174 D CB 0.944 41.771 40.800 0.045 0.000 1.361 174 D HN 0.162 nan 8.370 nan 0.000 0.484 175 F N 1.900 121.644 119.950 -0.343 0.000 2.403 175 F HA 0.395 4.922 4.527 -0.000 0.000 0.355 175 F C -0.184 175.598 175.800 -0.030 0.000 1.119 175 F CA -0.765 57.079 58.000 -0.261 0.000 1.007 175 F CB 0.664 39.184 39.000 -0.800 0.000 1.194 175 F HN 0.114 nan 8.300 nan 0.000 0.443 176 F N 3.657 123.762 119.950 0.259 0.000 2.408 176 F HA 0.272 4.799 4.527 -0.000 0.000 0.344 176 F C 0.958 176.888 175.800 0.217 0.000 1.112 176 F CA -0.610 57.507 58.000 0.195 0.000 1.096 176 F CB 1.208 40.197 39.000 -0.020 0.000 1.129 176 F HN 0.312 nan 8.300 nan 0.000 0.486 177 L N 1.479 122.861 121.223 0.264 0.000 2.217 177 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 177 L C 0.895 177.749 176.870 -0.026 0.000 1.107 177 L CA 1.170 56.007 54.840 -0.005 0.000 0.783 177 L CB -0.747 41.328 42.059 0.027 0.000 0.919 177 L HN 0.387 nan 8.230 nan 0.000 0.442 178 S N -1.208 114.533 115.700 0.069 0.000 2.586 178 S HA 0.265 4.735 4.470 -0.000 0.000 0.274 178 S C 0.376 174.970 174.600 -0.010 0.000 1.281 178 S CA -0.489 57.716 58.200 0.009 0.000 1.035 178 S CB 1.331 64.535 63.200 0.006 0.000 0.962 178 S HN 0.136 nan 8.310 nan 0.000 0.512 179 S N 1.954 117.634 115.700 -0.034 0.000 2.513 179 S HA 0.659 5.129 4.470 -0.000 0.000 0.276 179 S C 0.447 175.018 174.600 -0.048 0.000 1.254 179 S CA -0.632 57.549 58.200 -0.032 0.000 1.053 179 S CB 0.620 63.804 63.200 -0.027 0.000 0.958 179 S HN 0.879 nan 8.310 nan 0.000 0.491 180 T N 0.799 115.319 114.554 -0.056 0.000 2.654 180 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 180 T C 0.716 175.397 174.700 -0.033 0.000 1.062 180 T CA -0.913 61.151 62.100 -0.059 0.000 1.041 180 T CB 0.970 69.766 68.868 -0.120 0.000 1.417 180 T HN 0.350 nan 8.240 nan 0.000 0.510 181 K N -0.113 120.280 120.400 -0.011 0.000 2.007 181 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 181 K C 2.509 179.107 176.600 -0.003 0.000 1.047 181 K CA 0.714 57.002 56.287 0.002 0.000 0.937 181 K CB -0.239 32.272 32.500 0.018 0.000 0.718 181 K HN 0.505 nan 8.250 nan 0.000 0.438 182 R N 0.646 121.149 120.500 0.005 0.000 2.113 182 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 182 R C -0.115 176.164 176.300 -0.034 0.000 1.142 182 R CA 1.255 57.353 56.100 -0.002 0.000 0.953 182 R CB -0.012 30.293 30.300 0.007 0.000 0.860 182 R HN 0.058 nan 8.270 nan 0.000 0.438 183 L N -0.528 120.661 121.223 -0.056 0.000 2.591 183 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 183 L C -2.626 174.227 176.870 -0.028 0.000 0.935 183 L CA -2.022 52.793 54.840 -0.042 0.000 0.873 183 L CB 2.668 44.693 42.059 -0.056 0.000 1.397 183 L HN -0.040 nan 8.230 nan 0.000 0.414 184 P HA 0.181 nan 4.420 nan 0.000 0.278 184 P C -0.807 176.516 177.300 0.039 0.000 1.258 184 P CA -0.393 62.714 63.100 0.012 0.000 0.811 184 P CB 1.400 33.113 31.700 0.021 0.000 1.063 185 S N 1.308 117.020 115.700 0.021 0.000 2.544 185 S HA -0.051 4.419 4.470 -0.000 0.000 0.290 185 S C 1.284 175.912 174.600 0.047 0.000 1.276 185 S CA -0.334 57.865 58.200 -0.001 0.000 1.075 185 S CB -0.578 62.575 63.200 -0.077 0.000 0.849 185 S HN 0.440 nan 8.310 nan 0.000 0.494 186 Y N 4.202 124.590 120.300 0.147 0.000 2.465 186 Y HA -0.030 4.520 4.550 -0.000 0.000 0.289 186 Y C 1.374 177.377 175.900 0.173 0.000 1.150 186 Y CA 0.940 59.132 58.100 0.154 0.000 1.293 186 Y CB -0.669 37.948 38.460 0.262 0.000 0.977 186 Y HN 0.598 nan 8.280 nan 0.000 0.556 187 L N 0.641 121.868 121.223 0.005 0.000 2.201 187 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 187 L C 2.678 179.736 176.870 0.312 0.000 1.105 187 L CA 1.371 56.358 54.840 0.246 0.000 0.775 187 L CB -0.615 41.489 42.059 0.074 0.000 0.913 187 L HN 0.522 nan 8.230 nan 0.000 0.440 188 S N -0.126 115.676 115.700 0.170 0.000 2.481 188 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 188 S C 2.041 176.732 174.600 0.151 0.000 0.996 188 S CA 0.626 58.929 58.200 0.173 0.000 0.942 188 S CB -0.181 63.085 63.200 0.109 0.000 0.768 188 S HN 0.321 nan 8.310 nan 0.000 0.520 189 A N 0.464 123.332 122.820 0.080 0.000 2.121 189 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 189 A C 0.504 178.029 177.584 -0.098 0.000 1.154 189 A CA 0.243 52.254 52.037 -0.044 0.000 0.679 189 A CB -0.678 18.247 19.000 -0.125 0.000 0.795 189 A HN 0.506 nan 8.150 nan 0.000 0.458 190 F N 0.948 120.970 119.950 0.120 0.000 2.410 190 F HA 0.325 4.852 4.527 -0.000 0.000 0.334 190 F C 1.480 177.307 175.800 0.045 0.000 1.134 190 F CA -0.070 57.983 58.000 0.089 0.000 1.227 190 F CB 0.772 39.889 39.000 0.195 0.000 1.194 190 F HN 0.153 nan 8.300 nan 0.000 0.571 191 S N 1.787 117.575 115.700 0.147 0.000 2.589 191 S HA 0.085 4.555 4.470 -0.000 0.000 0.265 191 S C 1.259 175.932 174.600 0.121 0.000 1.342 191 S CA -0.535 57.684 58.200 0.032 0.000 1.005 191 S CB 0.753 63.883 63.200 -0.116 0.000 0.909 191 S HN 0.813 nan 8.310 nan 0.000 0.555 192 K N 1.366 121.764 120.400 -0.003 0.000 2.057 192 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 192 K C 1.572 178.253 176.600 0.134 0.000 1.049 192 K CA 1.967 58.234 56.287 -0.033 0.000 0.931 192 K CB -0.540 31.790 32.500 -0.283 0.000 0.714 192 K HN 0.732 nan 8.250 nan 0.000 0.440 193 N N 0.187 118.972 118.700 0.142 0.000 2.084 193 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 193 N C 1.555 177.251 175.510 0.309 0.000 1.030 193 N CA 1.550 54.726 53.050 0.209 0.000 0.849 193 N CB -0.376 38.243 38.487 0.221 0.000 1.012 193 N HN 0.070 nan 8.380 nan 0.000 0.423 194 F N 0.996 120.979 119.950 0.055 0.000 2.126 194 F HA -0.037 4.490 4.527 0.000 0.000 0.299 194 F C 1.987 177.780 175.800 -0.012 0.000 1.096 194 F CA 0.707 58.712 58.000 0.008 0.000 1.255 194 F CB -0.775 38.244 39.000 0.031 0.000 0.997 194 F HN 0.022 nan 8.300 nan 0.000 0.479 195 L N -0.612 120.790 121.223 0.298 0.000 2.027 195 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 195 L C 2.364 179.392 176.870 0.263 0.000 1.074 195 L CA 1.438 56.457 54.840 0.299 0.000 0.745 195 L CB -0.687 41.629 42.059 0.428 0.000 0.898 195 L HN 0.117 nan 8.230 nan 0.000 0.433 196 E N 0.038 120.380 120.200 0.238 0.000 2.077 196 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 196 E C 2.265 178.919 176.600 0.090 0.000 0.989 196 E CA 1.216 57.723 56.400 0.178 0.000 0.800 196 E CB -0.127 29.670 29.700 0.163 0.000 0.746 196 E HN 0.496 nan 8.360 nan 0.000 0.452 197 A N 0.709 123.551 122.820 0.036 0.000 1.898 197 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 197 A C 2.337 179.857 177.584 -0.107 0.000 1.181 197 A CA 1.544 53.555 52.037 -0.043 0.000 0.620 197 A CB -0.426 18.517 19.000 -0.095 0.000 0.819 197 A HN 0.111 nan 8.150 nan 0.000 0.442 198 S N -1.120 114.473 115.700 -0.178 0.000 2.351 198 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 198 S C 1.786 176.154 174.600 -0.387 0.000 1.035 198 S CA 1.785 59.770 58.200 -0.359 0.000 1.031 198 S CB -0.576 62.291 63.200 -0.555 0.000 0.928 198 S HN 0.661 nan 8.310 nan 0.000 0.433 199 Y N 1.128 121.410 120.300 -0.030 0.000 2.544 199 Y HA 0.139 4.689 4.550 -0.000 0.000 0.286 199 Y C 0.753 176.643 175.900 -0.016 0.000 1.141 199 Y CA 0.094 58.181 58.100 -0.022 0.000 1.299 199 Y CB -0.338 38.114 38.460 -0.014 0.000 1.030 199 Y HN 0.185 nan 8.280 nan 0.000 0.543 200 D N 0.518 120.967 120.400 0.082 0.000 2.746 200 D HA -0.182 4.458 4.640 -0.000 0.000 0.241 200 D C -1.050 175.293 176.300 0.072 0.000 1.140 200 D CA 0.777 54.809 54.000 0.052 0.000 0.707 200 D CB -1.015 39.797 40.800 0.019 0.000 1.034 200 D HN 0.174 nan 8.370 nan 0.000 0.423 201 S N 0.355 116.111 115.700 0.093 0.000 2.547 201 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 201 S C -2.715 171.933 174.600 0.079 0.000 1.150 201 S CA -1.079 57.163 58.200 0.070 0.000 0.850 201 S CB 2.609 65.844 63.200 0.057 0.000 1.118 201 S HN 0.146 nan 8.310 nan 0.000 0.461 202 P HA 0.040 nan 4.420 nan 0.000 0.268 202 P C 0.082 177.435 177.300 0.089 0.000 1.205 202 P CA -0.098 63.051 63.100 0.081 0.000 0.771 202 P CB 0.423 32.156 31.700 0.054 0.000 0.858 203 Y N 4.444 124.770 120.300 0.042 0.000 2.053 203 Y HA -0.327 4.223 4.550 0.000 0.000 0.277 203 Y C 1.970 177.884 175.900 0.024 0.000 1.159 203 Y CA 2.878 61.004 58.100 0.044 0.000 1.125 203 Y CB -0.918 37.573 38.460 0.051 0.000 0.969 203 Y HN 0.424 nan 8.280 nan 0.000 0.492 204 D N -0.444 119.955 120.400 -0.002 0.000 2.311 204 D HA -0.246 4.394 4.640 -0.000 0.000 0.212 204 D C 1.738 177.940 176.300 -0.163 0.000 0.972 204 D CA 1.595 55.536 54.000 -0.098 0.000 0.887 204 D CB -0.627 40.204 40.800 0.051 0.000 0.915 204 D HN 0.703 nan 8.370 nan 0.000 0.497 205 E N -0.157 119.962 120.200 -0.135 0.000 2.190 205 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 205 E C 1.965 178.458 176.600 -0.178 0.000 0.978 205 E CA 0.216 56.546 56.400 -0.117 0.000 0.839 205 E CB -0.010 29.652 29.700 -0.063 0.000 0.787 205 E HN 0.375 nan 8.360 nan 0.000 0.473 206 I N 1.146 121.564 120.570 -0.253 0.000 2.233 206 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 206 I C 2.600 178.506 176.117 -0.352 0.000 1.093 206 I CA 1.207 62.327 61.300 -0.299 0.000 1.380 206 I CB -0.273 37.557 38.000 -0.284 0.000 1.067 206 I HN 0.239 nan 8.210 nan 0.000 0.413 207 E N 1.505 121.391 120.200 -0.524 0.000 2.049 207 E HA -0.329 4.021 4.350 -0.000 0.000 0.198 207 E C 2.121 178.590 176.600 -0.218 0.000 1.007 207 E CA 1.981 58.130 56.400 -0.418 0.000 0.809 207 E CB -0.137 29.262 29.700 -0.503 0.000 0.749 207 E HN 0.628 nan 8.360 nan 0.000 0.450 208 Q N -0.835 118.855 119.800 -0.182 0.000 2.435 208 Q HA -0.016 4.324 4.340 -0.000 0.000 0.207 208 Q C 1.539 177.473 176.000 -0.110 0.000 0.956 208 Q CA 1.390 57.124 55.803 -0.115 0.000 0.917 208 Q CB 0.259 28.946 28.738 -0.084 0.000 0.997 208 Q HN 0.125 nan 8.270 nan 0.000 0.497 209 T N 0.975 115.447 114.554 -0.137 0.000 3.031 209 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 209 T C 1.040 175.660 174.700 -0.134 0.000 1.060 209 T CA 0.976 63.000 62.100 -0.126 0.000 1.135 209 T CB 0.211 68.997 68.868 -0.136 0.000 0.896 209 T HN 0.428 nan 8.240 nan 0.000 0.472 210 L N -2.515 118.612 121.223 -0.161 0.000 3.699 210 L HA 0.550 4.890 4.340 -0.000 0.000 0.344 210 L C 1.135 177.928 176.870 -0.129 0.000 1.196 210 L CA 0.429 55.179 54.840 -0.150 0.000 1.202 210 L CB -0.444 41.500 42.059 -0.191 0.000 1.592 210 L HN 0.029 nan 8.230 nan 0.000 0.631 211 L N -0.535 120.612 121.223 -0.126 0.000 2.470 211 L HA 0.300 4.639 4.340 -0.000 0.000 0.219 211 L C 1.011 177.849 176.870 -0.053 0.000 1.071 211 L CA 0.136 54.928 54.840 -0.080 0.000 0.850 211 L CB 0.309 42.326 42.059 -0.069 0.000 1.040 211 L HN 0.315 nan 8.230 nan 0.000 0.475 212 Q N 2.100 121.861 119.800 -0.064 0.000 2.274 212 Q HA -0.069 4.271 4.340 -0.000 0.000 0.280 212 Q C 0.166 176.145 176.000 -0.035 0.000 1.047 212 Q CA 0.194 55.972 55.803 -0.042 0.000 0.907 212 Q CB 0.507 29.216 28.738 -0.049 0.000 1.171 212 Q HN 0.088 nan 8.270 nan 0.000 0.381 213 E N 2.998 123.185 120.200 -0.022 0.000 2.603 213 E HA -0.188 4.162 4.350 -0.000 0.000 0.242 213 E C 0.014 176.599 176.600 -0.024 0.000 1.083 213 E CA -0.002 56.386 56.400 -0.021 0.000 0.950 213 E CB 0.475 30.168 29.700 -0.012 0.000 0.952 213 E HN 0.587 nan 8.360 nan 0.000 0.498 214 E N 3.588 123.769 120.200 -0.031 0.000 2.068 214 E HA -0.014 4.336 4.350 -0.000 0.000 0.201 214 E C -0.062 176.523 176.600 -0.025 0.000 0.947 214 E CA 0.242 56.624 56.400 -0.030 0.000 0.909 214 E CB 0.106 29.783 29.700 -0.039 0.000 1.015 214 E HN 0.434 nan 8.360 nan 0.000 0.484 215 Q N 0.904 120.685 119.800 -0.032 0.000 2.524 215 Q HA -0.022 4.318 4.340 -0.000 0.000 0.246 215 Q C 0.759 176.753 176.000 -0.011 0.000 1.063 215 Q CA 0.409 56.196 55.803 -0.027 0.000 0.945 215 Q CB 0.763 29.475 28.738 -0.044 0.000 1.292 215 Q HN 0.343 nan 8.270 nan 0.000 0.518 216 E N 0.319 120.528 120.200 0.015 0.000 2.021 216 E HA 0.022 4.372 4.350 -0.000 0.000 0.189 216 E C 0.529 177.179 176.600 0.082 0.000 0.980 216 E CA 1.282 57.711 56.400 0.049 0.000 0.803 216 E CB -0.062 29.682 29.700 0.074 0.000 0.766 216 E HN 0.669 nan 8.360 nan 0.000 0.449 217 G N -1.240 107.625 108.800 0.108 0.000 3.105 217 G HA2 0.367 4.327 3.960 -0.000 0.000 0.277 217 G HA3 0.367 4.327 3.960 -0.000 0.000 0.277 217 G C 0.407 175.152 174.900 -0.258 0.000 1.375 217 G CA -0.067 45.090 45.100 0.095 0.000 0.962 217 G HN 0.282 nan 8.290 nan 0.000 0.541 218 V N -2.198 117.232 119.914 -0.806 0.000 3.306 218 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 218 V C 0.749 176.663 176.094 -0.299 0.000 1.149 218 V CA 0.511 62.409 62.300 -0.671 0.000 1.143 218 V CB -0.839 30.264 31.823 -1.199 0.000 0.767 218 V HN 0.361 nan 8.190 nan 0.000 0.476 219 I N 2.703 123.182 120.570 -0.151 0.000 2.354 219 I HA 0.533 4.703 4.170 -0.000 0.000 0.286 219 I C -0.186 175.965 176.117 0.057 0.000 1.007 219 I CA -0.682 60.677 61.300 0.099 0.000 1.167 219 I CB 1.614 39.811 38.000 0.328 0.000 1.320 219 I HN 0.181 nan 8.210 nan 0.000 0.458 220 V N 3.884 123.782 119.914 -0.027 0.000 3.204 220 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 220 V C -0.694 175.267 176.094 -0.221 0.000 1.160 220 V CA -0.851 61.358 62.300 -0.152 0.000 1.044 220 V CB 2.006 33.770 31.823 -0.098 0.000 1.136 220 V HN 0.669 nan 8.190 nan 0.000 0.455 221 K N 1.555 121.780 120.400 -0.292 0.000 2.274 221 K HA 0.504 4.824 4.320 -0.000 0.000 0.262 221 K C -0.624 175.934 176.600 -0.071 0.000 0.961 221 K CA -0.779 55.394 56.287 -0.190 0.000 0.833 221 K CB 1.613 33.979 32.500 -0.223 0.000 1.102 221 K HN 0.686 nan 8.250 nan 0.000 0.436 222 M N 4.475 124.065 119.600 -0.018 0.000 2.252 222 M HA 0.101 4.581 4.480 -0.000 0.000 0.348 222 M C -1.486 174.817 176.300 0.005 0.000 1.334 222 M CA -1.144 54.158 55.300 0.003 0.000 1.071 222 M CB -0.337 32.281 32.600 0.031 0.000 1.763 222 M HN 0.580 nan 8.290 nan 0.000 0.452 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.102 63.100 0.004 0.000 0.800 223 P CB 0.000 31.698 31.700 -0.003 0.000 0.726