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 3l3s_1_B DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIGRHXX XXXXXRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG R 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.005 0.000 1.165 9 L CA 0.000 54.848 54.840 0.013 0.000 0.813 9 L CB 0.000 42.068 42.059 0.014 0.000 0.961 10 L N 3.316 124.541 121.223 0.002 0.000 2.455 10 L HA 0.874 5.213 4.340 -0.000 0.000 0.264 10 L C -0.036 176.831 176.870 -0.005 0.000 0.968 10 L CA -0.499 54.337 54.840 -0.007 0.000 0.827 10 L CB 2.421 44.480 42.059 0.000 0.000 1.317 10 L HN 0.781 nan 8.230 nan 0.000 0.407 11 G N 2.023 110.815 108.800 -0.012 0.000 2.343 11 G HA2 0.586 4.545 3.960 -0.000 0.000 0.319 11 G HA3 0.586 4.545 3.960 -0.000 0.000 0.319 11 G C -1.076 173.826 174.900 0.003 0.000 1.126 11 G CA -0.207 44.891 45.100 -0.005 0.000 0.889 11 G HN 0.605 nan 8.290 nan 0.000 0.457 12 E N 0.302 120.507 120.200 0.007 0.000 2.210 12 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 12 E C -0.779 175.827 176.600 0.009 0.000 0.883 12 E CA -0.814 55.593 56.400 0.012 0.000 0.761 12 E CB 2.724 32.431 29.700 0.012 0.000 1.156 12 E HN 0.456 nan 8.360 nan 0.000 0.412 13 V N 0.971 120.893 119.914 0.012 0.000 2.668 13 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 13 V C -1.143 174.954 176.094 0.005 0.000 1.071 13 V CA -1.067 61.237 62.300 0.007 0.000 0.894 13 V CB 1.376 33.206 31.823 0.010 0.000 1.008 13 V HN 0.497 nan 8.190 nan 0.000 0.425 14 L N 3.497 124.716 121.223 -0.006 0.000 2.282 14 L HA 0.893 5.232 4.340 -0.000 0.000 0.288 14 L C 0.108 176.967 176.870 -0.019 0.000 1.033 14 L CA 0.374 55.208 54.840 -0.011 0.000 0.807 14 L CB 1.734 43.781 42.059 -0.019 0.000 1.209 14 L HN 1.017 nan 8.230 nan 0.000 0.423 15 S N 4.095 119.783 115.700 -0.020 0.000 2.750 15 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 15 S C -0.649 173.929 174.600 -0.036 0.000 1.165 15 S CA -0.450 57.736 58.200 -0.024 0.000 1.047 15 S CB 0.330 63.521 63.200 -0.015 0.000 1.056 15 S HN 0.773 nan 8.310 nan 0.000 0.481 16 E N 2.998 123.171 120.200 -0.045 0.000 2.252 16 E HA -0.254 4.096 4.350 -0.000 0.000 0.218 16 E C 0.961 177.489 176.600 -0.120 0.000 1.253 16 E CA 0.771 57.132 56.400 -0.065 0.000 0.705 16 E CB -1.691 27.983 29.700 -0.042 0.000 1.172 16 E HN 1.490 nan 8.360 nan 0.000 0.369 17 G N -1.505 107.186 108.800 -0.181 0.000 2.234 17 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 17 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 17 G C 0.418 175.258 174.900 -0.101 0.000 0.987 17 G CA 0.193 45.106 45.100 -0.310 0.000 0.625 17 G HN 0.439 nan 8.290 nan 0.000 0.532 18 V N 1.682 121.566 119.914 -0.049 0.000 2.406 18 V HA 0.624 4.744 4.120 -0.000 0.000 0.272 18 V C 0.277 176.374 176.094 0.005 0.000 1.043 18 V CA -0.476 61.821 62.300 -0.006 0.000 0.915 18 V CB 1.503 33.321 31.823 -0.008 0.000 0.988 18 V HN 0.459 nan 8.190 nan 0.000 0.466 19 L N 5.756 126.994 121.223 0.025 0.000 2.276 19 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 19 L C 0.275 177.169 176.870 0.040 0.000 1.024 19 L CA 0.530 55.388 54.840 0.030 0.000 0.826 19 L CB 1.326 43.409 42.059 0.040 0.000 1.211 19 L HN 0.676 nan 8.230 nan 0.000 0.422 20 T N 6.699 121.276 114.554 0.039 0.000 2.744 20 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 20 T C 0.026 174.758 174.700 0.054 0.000 0.957 20 T CA -0.171 61.963 62.100 0.056 0.000 1.002 20 T CB 0.427 69.332 68.868 0.060 0.000 0.919 20 T HN 0.416 nan 8.240 nan 0.000 0.468 21 L N 4.149 125.409 121.223 0.062 0.000 2.272 21 L HA 0.326 4.666 4.340 -0.000 0.000 0.284 21 L C 0.373 177.261 176.870 0.030 0.000 1.045 21 L CA -0.563 54.301 54.840 0.040 0.000 0.842 21 L CB 0.523 42.605 42.059 0.039 0.000 1.224 21 L HN 0.587 nan 8.230 nan 0.000 0.430 22 T N 4.309 118.862 114.554 -0.002 0.000 2.832 22 T HA 0.313 4.663 4.350 -0.000 0.000 0.313 22 T C 0.155 174.773 174.700 -0.137 0.000 1.035 22 T CA -0.570 61.490 62.100 -0.066 0.000 0.950 22 T CB 0.470 69.312 68.868 -0.043 0.000 0.984 22 T HN 0.140 nan 8.240 nan 0.000 0.486 23 L N 3.910 124.987 121.223 -0.244 0.000 2.584 23 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 23 L C 1.310 178.054 176.870 -0.211 0.000 1.195 23 L CA 0.689 55.365 54.840 -0.273 0.000 0.920 23 L CB -0.238 41.554 42.059 -0.444 0.000 1.173 23 L HN 0.738 nan 8.230 nan 0.000 0.489 24 G N 2.792 111.574 108.800 -0.030 0.000 2.531 24 G HA2 0.300 4.260 3.960 -0.000 0.000 0.253 24 G HA3 0.300 4.260 3.960 -0.000 0.000 0.253 24 G C -0.025 174.984 174.900 0.182 0.000 1.439 24 G CA -0.716 44.424 45.100 0.067 0.000 1.056 24 G HN 0.599 nan 8.290 nan 0.000 0.555 25 R N -1.552 118.998 120.500 0.083 0.000 3.336 25 R HA -0.127 4.213 4.340 -0.000 0.000 0.260 25 R C 0.631 176.896 176.300 -0.058 0.000 1.032 25 R CA 0.537 56.652 56.100 0.026 0.000 0.693 25 R CB -2.436 27.878 30.300 0.024 0.000 1.134 25 R HN 1.097 nan 8.270 nan 0.000 0.433 26 A N 1.563 124.336 122.820 -0.078 0.000 2.520 26 A HA 0.261 4.581 4.320 -0.000 0.000 0.235 26 A C 0.224 177.679 177.584 -0.216 0.000 1.065 26 A CA -0.269 51.616 52.037 -0.252 0.000 0.764 26 A CB 0.184 19.134 19.000 -0.084 0.000 1.002 26 A HN 0.290 nan 8.150 nan 0.000 0.502 27 P HA 0.115 nan 4.420 nan 0.000 0.232 27 P C 1.123 178.082 177.300 -0.567 0.000 1.170 27 P CA 1.065 63.930 63.100 -0.391 0.000 0.824 27 P CB 0.257 31.844 31.700 -0.189 0.000 0.896 28 A N 0.134 122.743 122.820 -0.351 0.000 2.121 28 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 28 A C 0.579 178.053 177.584 -0.183 0.000 1.154 28 A CA 0.478 52.382 52.037 -0.221 0.000 0.679 28 A CB -1.464 17.472 19.000 -0.106 0.000 0.795 28 A HN 0.301 nan 8.150 nan 0.000 0.458 29 H N -1.316 117.707 119.070 -0.079 0.000 2.506 29 H HA -0.102 4.454 4.556 -0.000 0.000 0.323 29 H C -2.273 172.997 175.328 -0.098 0.000 1.076 29 H CA 0.910 56.892 56.048 -0.110 0.000 1.108 29 H CB -2.088 27.562 29.762 -0.186 0.000 1.569 29 H HN 0.512 nan 8.280 nan 0.000 0.399 30 P HA 0.060 nan 4.420 nan 0.000 0.271 30 P C 0.655 177.967 177.300 0.020 0.000 1.216 30 P CA -0.228 62.881 63.100 0.014 0.000 0.776 30 P CB 0.970 32.685 31.700 0.024 0.000 0.881 31 L N 2.460 123.687 121.223 0.005 0.000 2.423 31 L HA 0.084 4.424 4.340 -0.000 0.000 0.249 31 L C 1.467 178.410 176.870 0.121 0.000 1.276 31 L CA -0.248 54.601 54.840 0.016 0.000 1.199 31 L CB -0.692 41.312 42.059 -0.091 0.000 1.407 31 L HN 0.442 nan 8.230 nan 0.000 0.410 32 S N -0.202 115.561 115.700 0.104 0.000 2.641 32 S HA 0.201 4.671 4.470 -0.000 0.000 0.261 32 S C 1.162 175.830 174.600 0.114 0.000 1.257 32 S CA -0.686 57.592 58.200 0.130 0.000 0.983 32 S CB 1.349 64.611 63.200 0.103 0.000 0.990 32 S HN 0.477 nan 8.310 nan 0.000 0.572 33 R N 0.755 121.325 120.500 0.116 0.000 2.120 33 R HA 0.163 4.503 4.340 -0.000 0.000 0.234 33 R C 1.051 177.394 176.300 0.072 0.000 1.123 33 R CA 1.328 57.469 56.100 0.069 0.000 0.975 33 R CB -1.479 28.871 30.300 0.084 0.000 0.866 33 R HN 0.828 nan 8.270 nan 0.000 0.446 37 A N 1.147 124.020 122.820 0.088 0.000 1.898 37 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 37 A C 2.326 179.962 177.584 0.086 0.000 1.181 37 A CA 2.173 54.266 52.037 0.093 0.000 0.620 37 A CB -0.596 18.440 19.000 0.060 0.000 0.819 37 A HN 0.438 nan 8.150 nan 0.000 0.442 38 A N -0.432 122.427 122.820 0.064 0.000 1.930 38 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 38 A C 2.150 179.770 177.584 0.061 0.000 1.175 38 A CA 1.415 53.482 52.037 0.050 0.000 0.627 38 A CB -0.529 18.491 19.000 0.034 0.000 0.815 38 A HN 0.457 nan 8.150 nan 0.000 0.443 39 L N -1.968 119.294 121.223 0.065 0.000 2.156 39 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 39 L C 2.519 179.457 176.870 0.114 0.000 1.095 39 L CA 1.460 56.336 54.840 0.061 0.000 0.770 39 L CB -0.447 41.629 42.059 0.028 0.000 0.914 39 L HN 0.614 nan 8.230 nan 0.000 0.439 40 H N -0.915 118.168 119.070 0.022 0.000 2.403 40 H HA -0.145 4.410 4.556 -0.000 0.000 0.298 40 H C 1.762 177.104 175.328 0.023 0.000 1.059 40 H CA 0.730 56.793 56.048 0.024 0.000 1.363 40 H CB 0.517 30.293 29.762 0.023 0.000 1.410 40 H HN 0.254 nan 8.280 nan 0.000 0.528 41 D N 0.127 120.597 120.400 0.118 0.000 2.144 41 D HA -0.098 4.541 4.640 -0.000 0.000 0.200 41 D C 2.094 178.426 176.300 0.054 0.000 0.978 41 D CA 0.979 55.005 54.000 0.042 0.000 0.833 41 D CB 0.016 40.833 40.800 0.028 0.000 0.961 41 D HN 0.465 nan 8.370 nan 0.000 0.470 42 A N 0.521 123.382 122.820 0.068 0.000 2.014 42 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 42 A C 2.099 179.726 177.584 0.071 0.000 1.163 42 A CA 0.685 52.757 52.037 0.058 0.000 0.652 42 A CB -0.329 18.702 19.000 0.050 0.000 0.808 42 A HN 0.232 nan 8.150 nan 0.000 0.449 43 L N -0.598 120.686 121.223 0.101 0.000 2.162 43 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 43 L C 2.338 179.273 176.870 0.109 0.000 1.086 43 L CA 1.444 56.351 54.840 0.112 0.000 0.778 43 L CB -0.427 41.716 42.059 0.141 0.000 0.928 43 L HN 0.276 nan 8.230 nan 0.000 0.446 44 R N -0.770 119.793 120.500 0.106 0.000 2.096 44 R HA -0.082 4.257 4.340 -0.000 0.000 0.235 44 R C 2.299 178.626 176.300 0.046 0.000 1.127 44 R CA 1.426 57.562 56.100 0.059 0.000 0.968 44 R CB -0.221 30.076 30.300 -0.004 0.000 0.861 44 R HN 0.372 nan 8.270 nan 0.000 0.440 45 R N 0.283 120.810 120.500 0.045 0.000 2.119 45 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 45 R C 1.120 177.452 176.300 0.053 0.000 1.088 45 R CA 0.599 56.724 56.100 0.041 0.000 0.984 45 R CB -0.059 30.262 30.300 0.034 0.000 0.884 45 R HN 0.099 nan 8.270 nan 0.000 0.447 49 D N 0.944 121.387 120.400 0.073 0.000 2.329 49 D HA 0.409 5.049 4.640 -0.000 0.000 0.232 49 D C 0.379 176.749 176.300 0.116 0.000 1.088 49 D CA -0.438 53.622 54.000 0.100 0.000 0.835 49 D CB 1.636 42.499 40.800 0.105 0.000 1.078 49 D HN -0.069 nan 8.370 nan 0.000 0.495 50 D N 1.302 121.763 120.400 0.102 0.000 2.264 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 50 D C 1.191 177.552 176.300 0.102 0.000 0.966 50 D CA 1.066 55.104 54.000 0.063 0.000 0.864 50 D CB 0.132 40.925 40.800 -0.013 0.000 0.933 50 D HN 0.559 nan 8.370 nan 0.000 0.499 51 H N -1.001 118.133 119.070 0.107 0.000 2.436 51 H HA 0.120 4.675 4.556 -0.000 0.000 0.294 51 H C 0.226 175.547 175.328 -0.012 0.000 1.048 51 H CA 0.318 56.387 56.048 0.035 0.000 1.353 51 H CB 0.365 30.125 29.762 -0.005 0.000 1.414 51 H HN -0.085 nan 8.280 nan 0.000 0.536 52 V N 1.792 121.821 119.914 0.190 0.000 2.405 52 V HA -0.005 4.115 4.120 -0.000 0.000 0.264 52 V C 0.482 176.731 176.094 0.259 0.000 1.048 52 V CA 0.405 62.789 62.300 0.141 0.000 0.966 52 V CB 0.636 32.526 31.823 0.111 0.000 1.015 52 V HN 0.591 nan 8.190 nan 0.000 0.477 53 H N 3.187 122.276 119.070 0.031 0.000 2.460 53 H HA 0.287 4.843 4.556 -0.000 0.000 0.297 53 H C 0.361 175.699 175.328 0.017 0.000 1.023 53 H CA 0.504 56.561 56.048 0.015 0.000 1.321 53 H CB 1.397 31.161 29.762 0.003 0.000 1.455 53 H HN 0.555 nan 8.280 nan 0.000 0.539 54 V N 0.010 120.011 119.914 0.146 0.000 2.925 54 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 54 V C -0.961 175.175 176.094 0.070 0.000 1.104 54 V CA -1.159 61.194 62.300 0.088 0.000 0.954 54 V CB 2.968 34.832 31.823 0.069 0.000 1.022 54 V HN 0.003 nan 8.190 nan 0.000 0.427 55 L N 3.466 124.729 121.223 0.067 0.000 2.317 55 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 55 L C -0.408 176.505 176.870 0.072 0.000 1.024 55 L CA -0.508 54.372 54.840 0.067 0.000 0.810 55 L CB 1.777 43.877 42.059 0.069 0.000 1.240 55 L HN 0.641 nan 8.230 nan 0.000 0.427 56 V N 4.840 124.798 119.914 0.073 0.000 2.487 56 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 56 V C 0.038 176.200 176.094 0.114 0.000 1.028 56 V CA -0.438 61.914 62.300 0.088 0.000 0.860 56 V CB 2.474 34.334 31.823 0.062 0.000 0.991 56 V HN 0.501 nan 8.190 nan 0.000 0.427 57 I N 4.769 125.434 120.570 0.158 0.000 2.354 57 I HA 0.419 4.588 4.170 -0.000 0.000 0.286 57 I C -0.264 176.051 176.117 0.330 0.000 1.007 57 I CA -0.262 61.155 61.300 0.196 0.000 1.167 57 I CB 0.813 38.934 38.000 0.202 0.000 1.320 57 I HN 0.664 nan 8.210 nan 0.000 0.458 58 H N 5.078 124.216 119.070 0.114 0.000 2.539 58 H HA 0.514 5.069 4.556 -0.001 0.000 0.332 58 H C -0.227 175.046 175.328 -0.091 0.000 1.031 58 H CA -0.755 55.371 56.048 0.130 0.000 1.206 58 H CB 1.731 31.536 29.762 0.072 0.000 1.446 58 H HN 0.744 nan 8.280 nan 0.000 0.496 59 G N 6.089 114.857 108.800 -0.053 0.000 2.716 59 G HA2 0.262 4.222 3.960 -0.000 0.000 0.333 59 G HA3 0.262 4.222 3.960 -0.000 0.000 0.333 59 G C -2.976 171.753 174.900 -0.286 0.000 1.168 59 G CA -1.344 43.376 45.100 -0.633 0.000 1.064 59 G HN 0.400 nan 8.290 nan 0.000 0.479 60 P HA 0.382 nan 4.420 nan 0.000 0.269 60 P C 1.040 178.418 177.300 0.131 0.000 1.215 60 P CA 1.088 64.039 63.100 -0.249 0.000 0.780 60 P CB 1.163 32.651 31.700 -0.354 0.000 0.898 61 G N 1.569 110.444 108.800 0.124 0.000 2.584 61 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.229 61 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.229 61 G C 1.035 175.997 174.900 0.104 0.000 1.320 61 G CA 0.239 45.406 45.100 0.111 0.000 0.891 61 G HN 0.628 nan 8.290 nan 0.000 0.573 62 R N -0.153 120.380 120.500 0.056 0.000 2.133 62 R HA -0.060 4.279 4.340 -0.000 0.000 0.247 62 R C 0.955 177.278 176.300 0.038 0.000 1.151 62 R CA 1.985 58.102 56.100 0.030 0.000 0.971 62 R CB -0.326 29.974 30.300 0.000 0.000 0.866 62 R HN 0.556 nan 8.270 nan 0.000 0.447 63 I N 0.393 120.998 120.570 0.058 0.000 2.436 63 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 63 I C 0.171 176.419 176.117 0.219 0.000 1.010 63 I CA -0.775 60.575 61.300 0.085 0.000 1.098 63 I CB 1.737 39.740 38.000 0.005 0.000 1.266 63 I HN -0.002 nan 8.210 nan 0.000 0.434 64 F N 5.854 125.852 119.950 0.080 0.000 2.098 64 F HA 0.079 4.606 4.527 -0.001 0.000 0.294 64 F C 0.720 176.609 175.800 0.149 0.000 1.107 64 F CA 0.402 58.466 58.000 0.106 0.000 1.234 64 F CB 0.319 39.355 39.000 0.061 0.000 1.002 64 F HN 0.494 nan 8.300 nan 0.000 0.472 65 C N 0.044 119.371 119.300 0.044 0.000 3.178 65 C HA 0.596 5.056 4.460 -0.000 0.000 0.428 65 C C 0.846 175.861 174.990 0.041 0.000 0.967 65 C CA -0.493 58.494 59.018 -0.052 0.000 1.205 65 C CB 0.203 27.796 27.740 -0.245 0.000 1.584 65 C HN 0.630 nan 8.230 nan 0.000 0.591 66 A N 3.494 126.321 122.820 0.012 0.000 2.169 66 A HA 0.597 4.917 4.320 -0.000 0.000 0.212 66 A C 1.529 179.119 177.584 0.011 0.000 1.153 66 A CA 1.808 53.854 52.037 0.016 0.000 0.756 66 A CB -0.694 18.307 19.000 0.002 0.000 0.813 66 A HN 2.818 nan 8.150 nan 0.000 0.471 67 G N -1.379 107.407 108.800 -0.024 0.000 2.451 67 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 67 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 67 G C -0.516 174.334 174.900 -0.085 0.000 1.248 67 G CA -0.259 44.782 45.100 -0.098 0.000 0.989 67 G HN 0.695 nan 8.290 nan 0.000 0.559 68 H N 1.996 121.122 119.070 0.094 0.000 2.815 68 H HA 0.410 4.966 4.556 -0.001 0.000 0.350 68 H C 0.295 175.672 175.328 0.082 0.000 1.080 68 H CA 0.638 56.745 56.048 0.097 0.000 1.433 68 H CB 0.602 30.454 29.762 0.150 0.000 1.432 68 H HN 0.684 nan 8.280 nan 0.000 0.592 69 D N 3.263 123.778 120.400 0.192 0.000 2.308 69 D HA 0.028 4.668 4.640 -0.000 0.000 0.251 69 D C -0.225 176.154 176.300 0.133 0.000 1.127 69 D CA -0.587 53.487 54.000 0.123 0.000 0.876 69 D CB 0.927 41.774 40.800 0.079 0.000 1.176 69 D HN 0.438 nan 8.370 nan 0.000 0.446 70 L N 2.285 123.570 121.223 0.103 0.000 2.451 70 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 70 L C 0.862 177.766 176.870 0.057 0.000 1.258 70 L CA -0.254 54.640 54.840 0.090 0.000 1.132 70 L CB -0.888 41.215 42.059 0.074 0.000 1.361 70 L HN 0.307 nan 8.230 nan 0.000 0.438 71 K N 0.325 120.762 120.400 0.062 0.000 2.123 71 K HA 0.606 4.926 4.320 -0.000 0.000 0.248 71 K C -0.605 175.967 176.600 -0.046 0.000 0.969 71 K CA -0.981 55.307 56.287 0.001 0.000 0.882 71 K CB 1.820 34.314 32.500 -0.010 0.000 1.080 71 K HN -0.039 nan 8.250 nan 0.000 0.441 72 E N 1.957 122.095 120.200 -0.104 0.000 2.113 72 E HA 0.305 4.655 4.350 -0.000 0.000 0.273 72 E C -1.281 175.182 176.600 -0.227 0.000 0.924 72 E CA -0.427 55.895 56.400 -0.131 0.000 0.764 72 E CB 0.831 30.480 29.700 -0.085 0.000 1.104 72 E HN 0.515 nan 8.360 nan 0.000 0.406 73 I N 4.024 124.434 120.570 -0.267 0.000 2.410 73 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 73 I C -0.080 175.918 176.117 -0.198 0.000 1.009 73 I CA -0.625 60.487 61.300 -0.313 0.000 1.111 73 I CB 1.894 39.559 38.000 -0.559 0.000 1.262 73 I HN 0.651 nan 8.210 nan 0.000 0.443 74 G N 4.509 113.204 108.800 -0.176 0.000 3.329 74 G HA2 0.529 4.488 3.960 -0.000 0.000 0.313 74 G HA3 0.529 4.488 3.960 -0.000 0.000 0.313 74 G C 0.047 174.853 174.900 -0.157 0.000 1.611 74 G CA -0.026 44.975 45.100 -0.165 0.000 0.991 74 G HN 0.690 nan 8.290 nan 0.000 0.508 75 R N 1.223 121.588 120.500 -0.225 0.000 2.196 75 R HA 0.386 4.726 4.340 -0.000 0.000 0.186 75 R C 1.189 177.430 176.300 -0.099 0.000 1.163 75 R CA 1.209 57.233 56.100 -0.127 0.000 1.146 75 R CB -0.917 29.355 30.300 -0.045 0.000 1.113 75 R HN 0.765 nan 8.270 nan 0.000 0.513 85 A N 1.133 124.130 122.820 0.295 0.000 1.986 85 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 85 A C 1.708 179.363 177.584 0.119 0.000 1.171 85 A CA 1.799 53.905 52.037 0.115 0.000 0.640 85 A CB -0.534 18.480 19.000 0.024 0.000 0.811 85 A HN 0.352 nan 8.150 nan 0.000 0.451 86 F N -0.300 119.681 119.950 0.052 0.000 2.149 86 F HA -0.011 4.516 4.527 -0.001 0.000 0.294 86 F C 2.189 177.900 175.800 -0.149 0.000 1.095 86 F CA 1.571 59.547 58.000 -0.040 0.000 1.276 86 F CB -0.320 38.654 39.000 -0.042 0.000 1.023 86 F HN -0.002 nan 8.300 nan 0.000 0.480 87 V N -0.052 119.689 119.914 -0.288 0.000 2.515 87 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 87 V C 2.203 177.995 176.094 -0.504 0.000 1.058 87 V CA 2.399 64.362 62.300 -0.562 0.000 1.064 87 V CB -0.637 31.067 31.823 -0.198 0.000 0.675 87 V HN 0.476 nan 8.190 nan 0.000 0.461 88 T N -0.753 113.686 114.554 -0.193 0.000 2.857 88 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 88 T C 1.626 176.248 174.700 -0.130 0.000 1.048 88 T CA 1.685 63.744 62.100 -0.070 0.000 1.139 88 T CB -0.228 68.637 68.868 -0.004 0.000 0.874 88 T HN 0.665 nan 8.240 nan 0.000 0.455 89 D N 0.520 120.793 120.400 -0.212 0.000 2.123 89 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 89 D C 2.021 178.150 176.300 -0.283 0.000 0.976 89 D CA 0.475 54.359 54.000 -0.194 0.000 0.831 89 D CB -0.220 40.481 40.800 -0.164 0.000 0.974 89 D HN 0.143 nan 8.370 nan 0.000 0.469 90 L N -0.392 120.490 121.223 -0.569 0.000 1.976 90 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 90 L C 1.836 178.480 176.870 -0.377 0.000 1.071 90 L CA 1.723 56.171 54.840 -0.653 0.000 0.746 90 L CB -0.858 40.495 42.059 -1.177 0.000 0.890 90 L HN 0.049 nan 8.230 nan 0.000 0.432 91 F N 0.264 120.086 119.950 -0.213 0.000 2.186 91 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 91 F C 2.534 178.306 175.800 -0.047 0.000 1.090 91 F CA 1.254 59.184 58.000 -0.117 0.000 1.307 91 F CB -1.025 37.909 39.000 -0.111 0.000 1.019 91 F HN 0.227 nan 8.300 nan 0.000 0.489 92 E N -0.097 120.166 120.200 0.105 0.000 2.150 92 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 92 E C 2.342 178.978 176.600 0.062 0.000 0.985 92 E CA 0.947 57.389 56.400 0.070 0.000 0.814 92 E CB -0.230 29.492 29.700 0.037 0.000 0.752 92 E HN 0.332 nan 8.360 nan 0.000 0.466 93 A N 0.338 123.183 122.820 0.041 0.000 1.970 93 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 93 A C 2.266 179.895 177.584 0.074 0.000 1.170 93 A CA 0.764 52.840 52.037 0.065 0.000 0.645 93 A CB -0.702 18.319 19.000 0.036 0.000 0.816 93 A HN 0.452 nan 8.150 nan 0.000 0.447 94 C N -0.671 118.687 119.300 0.097 0.000 2.466 94 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 94 C C 3.016 178.050 174.990 0.074 0.000 1.288 94 C CA 1.622 60.720 59.018 0.133 0.000 1.722 94 C CB -1.127 26.811 27.740 0.330 0.000 2.017 94 C HN 0.521 nan 8.230 nan 0.000 0.488 95 S N 0.678 116.427 115.700 0.082 0.000 2.383 95 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 95 S C 2.135 176.732 174.600 -0.004 0.000 1.026 95 S CA 1.249 59.471 58.200 0.037 0.000 0.981 95 S CB -0.421 62.808 63.200 0.048 0.000 0.818 95 S HN 0.820 nan 8.310 nan 0.000 0.472 96 A N 1.008 123.838 122.820 0.015 0.000 1.969 96 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 96 A C 1.166 178.667 177.584 -0.138 0.000 1.169 96 A CA 0.606 52.660 52.037 0.028 0.000 0.635 96 A CB -0.494 18.595 19.000 0.149 0.000 0.810 96 A HN 0.435 nan 8.150 nan 0.000 0.445 100 D N 0.730 121.083 120.400 -0.077 0.000 2.149 100 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 100 D C 1.769 178.076 176.300 0.012 0.000 0.990 100 D CA 1.516 55.524 54.000 0.014 0.000 0.839 100 D CB 0.153 40.992 40.800 0.065 0.000 0.948 100 D HN 0.170 nan 8.370 nan 0.000 0.460 101 L N 0.061 121.259 121.223 -0.042 0.000 2.109 101 L HA 0.089 4.428 4.340 -0.000 0.000 0.207 101 L C 1.952 178.824 176.870 0.003 0.000 1.086 101 L CA 1.461 56.294 54.840 -0.013 0.000 0.760 101 L CB -0.516 41.525 42.059 -0.030 0.000 0.910 101 L HN -0.027 nan 8.230 nan 0.000 0.437 102 A N -1.911 120.886 122.820 -0.037 0.000 1.970 102 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 102 A C 1.615 179.261 177.584 0.104 0.000 1.170 102 A CA 1.022 53.050 52.037 -0.016 0.000 0.645 102 A CB -0.706 18.236 19.000 -0.096 0.000 0.816 102 A HN 0.586 nan 8.150 nan 0.000 0.447 103 H N -1.414 117.656 119.070 -0.001 0.000 2.524 103 H HA 0.137 4.692 4.556 -0.000 0.000 0.280 103 H C 0.311 175.645 175.328 0.009 0.000 1.018 103 H CA -1.237 54.811 56.048 0.001 0.000 1.165 103 H CB -0.842 28.924 29.762 0.006 0.000 1.411 103 H HN 0.395 nan 8.280 nan 0.000 0.569 104 C N 2.948 122.322 119.300 0.123 0.000 2.627 104 C HA 0.104 4.564 4.460 -0.000 0.000 0.404 104 C C -0.653 174.373 174.990 0.059 0.000 1.340 104 C CA -1.343 57.724 59.018 0.082 0.000 1.758 104 C CB 0.390 28.171 27.740 0.067 0.000 2.501 104 C HN 0.293 nan 8.230 nan 0.000 0.588 105 P HA -0.094 nan 4.420 nan 0.000 0.218 105 P C -0.189 177.124 177.300 0.023 0.000 1.148 105 P CA 1.389 64.505 63.100 0.026 0.000 0.822 105 P CB 0.067 31.779 31.700 0.022 0.000 0.784 106 K N 0.049 120.469 120.400 0.033 0.000 2.205 106 K HA 0.271 4.591 4.320 -0.000 0.000 0.279 106 K C -2.437 174.188 176.600 0.041 0.000 1.027 106 K CA -2.266 54.043 56.287 0.035 0.000 0.932 106 K CB 0.017 32.547 32.500 0.051 0.000 1.032 106 K HN -0.093 nan 8.250 nan 0.000 0.466 107 P HA -0.056 nan 4.420 nan 0.000 0.264 107 P C -0.793 176.541 177.300 0.056 0.000 1.193 107 P CA 0.102 63.228 63.100 0.044 0.000 0.763 107 P CB 0.454 32.178 31.700 0.041 0.000 0.810 108 T N 1.556 116.144 114.554 0.057 0.000 2.792 108 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 108 T C -0.325 174.422 174.700 0.078 0.000 0.990 108 T CA -0.705 61.435 62.100 0.067 0.000 0.960 108 T CB 0.290 69.194 68.868 0.060 0.000 0.939 108 T HN 0.101 nan 8.240 nan 0.000 0.439 109 I N 2.483 123.112 120.570 0.098 0.000 2.465 109 I HA 0.633 4.803 4.170 -0.000 0.000 0.291 109 I C 0.118 176.317 176.117 0.137 0.000 1.014 109 I CA -1.292 60.086 61.300 0.131 0.000 1.093 109 I CB 1.988 40.086 38.000 0.164 0.000 1.267 109 I HN 0.891 nan 8.210 nan 0.000 0.431 110 A N 7.120 130.010 122.820 0.118 0.000 2.276 110 A HA 0.689 5.008 4.320 -0.000 0.000 0.316 110 A C -0.863 176.765 177.584 0.072 0.000 1.229 110 A CA -0.448 51.652 52.037 0.106 0.000 0.851 110 A CB 0.871 19.870 19.000 -0.002 0.000 1.165 110 A HN 0.771 nan 8.150 nan 0.000 0.513 111 L N 4.287 125.584 121.223 0.123 0.000 2.277 111 L HA 0.547 4.886 4.340 -0.000 0.000 0.284 111 L C -1.259 175.672 176.870 0.102 0.000 1.028 111 L CA -0.530 54.352 54.840 0.070 0.000 0.835 111 L CB 1.081 43.079 42.059 -0.102 0.000 1.215 111 L HN 0.441 nan 8.230 nan 0.000 0.425 112 V N 5.083 124.972 119.914 -0.042 0.000 2.384 112 V HA 0.289 4.408 4.120 -0.000 0.000 0.287 112 V C 0.334 176.465 176.094 0.062 0.000 1.020 112 V CA -0.317 61.929 62.300 -0.090 0.000 0.850 112 V CB 1.491 33.128 31.823 -0.311 0.000 0.987 112 V HN 0.818 nan 8.190 nan 0.000 0.436 113 E N 2.760 123.051 120.200 0.151 0.000 2.465 113 E HA 0.320 4.670 4.350 -0.000 0.000 0.209 113 E C 1.018 177.656 176.600 0.065 0.000 0.951 113 E CA 0.493 56.964 56.400 0.119 0.000 0.997 113 E CB 1.293 31.099 29.700 0.175 0.000 1.025 113 E HN 0.839 nan 8.360 nan 0.000 0.500 114 G N 0.768 109.606 108.800 0.064 0.000 3.214 114 G HA2 0.418 4.378 3.960 -0.000 0.000 0.188 114 G HA3 0.418 4.378 3.960 -0.000 0.000 0.188 114 G C -1.186 173.657 174.900 -0.094 0.000 1.126 114 G CA -0.812 44.289 45.100 0.000 0.000 0.796 114 G HN 0.085 nan 8.290 nan 0.000 0.631 115 I N 1.399 121.932 120.570 -0.061 0.000 2.416 115 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 115 I C 0.169 176.292 176.117 0.010 0.000 1.051 115 I CA -0.571 60.662 61.300 -0.111 0.000 1.375 115 I CB 1.115 39.068 38.000 -0.079 0.000 1.407 115 I HN 0.427 nan 8.210 nan 0.000 0.516 116 A N 5.964 128.760 122.820 -0.041 0.000 2.316 116 A HA 0.524 4.843 4.320 -0.000 0.000 0.324 116 A C -0.214 177.450 177.584 0.134 0.000 1.375 116 A CA -0.407 51.730 52.037 0.167 0.000 0.882 116 A CB 0.768 19.896 19.000 0.213 0.000 1.152 116 A HN 0.697 nan 8.150 nan 0.000 0.512 117 T N 1.667 116.289 114.554 0.113 0.000 2.863 117 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 117 T C 0.725 175.464 174.700 0.064 0.000 1.009 117 T CA 1.067 63.213 62.100 0.077 0.000 0.989 117 T CB 1.015 69.906 68.868 0.040 0.000 1.004 117 T HN 2.499 nan 8.240 nan 0.000 0.455 118 A N 3.489 126.339 122.820 0.051 0.000 5.295 118 A HA -0.164 4.156 4.320 -0.000 0.000 0.313 118 A C 1.991 179.589 177.584 0.023 0.000 1.912 118 A CA 1.766 53.823 52.037 0.033 0.000 0.714 118 A CB -2.191 16.835 19.000 0.044 0.000 1.319 118 A HN 2.189 nan 8.150 nan 0.000 0.375 119 A N -0.775 122.026 122.820 -0.032 0.000 2.178 119 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 119 A C 2.492 180.051 177.584 -0.042 0.000 1.157 119 A CA 2.101 54.075 52.037 -0.104 0.000 0.689 119 A CB -1.332 17.403 19.000 -0.441 0.000 0.787 119 A HN 2.285 nan 8.150 nan 0.000 0.465 120 G N -0.685 108.127 108.800 0.019 0.000 2.464 120 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 120 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 120 G C 1.330 176.381 174.900 0.252 0.000 1.138 120 G CA 0.945 46.117 45.100 0.120 0.000 0.793 120 G HN 0.456 nan 8.290 nan 0.000 0.539 121 L N 0.241 121.571 121.223 0.177 0.000 2.270 121 L HA 0.182 4.522 4.340 -0.000 0.000 0.210 121 L C 2.662 179.608 176.870 0.126 0.000 1.104 121 L CA 1.714 56.666 54.840 0.185 0.000 0.804 121 L CB -0.359 41.800 42.059 0.166 0.000 0.937 121 L HN 0.366 nan 8.230 nan 0.000 0.450 122 Q N -0.530 119.323 119.800 0.088 0.000 2.079 122 Q HA -0.151 4.188 4.340 -0.000 0.000 0.200 122 Q C 1.213 177.252 176.000 0.066 0.000 0.974 122 Q CA 0.945 56.780 55.803 0.053 0.000 0.840 122 Q CB -0.157 28.598 28.738 0.028 0.000 0.898 122 Q HN 0.422 nan 8.270 nan 0.000 0.430 126 A N -0.425 122.400 122.820 0.007 0.000 2.119 126 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 126 A C 1.043 178.630 177.584 0.006 0.000 1.152 126 A CA 1.064 53.099 52.037 -0.003 0.000 0.708 126 A CB -0.858 18.139 19.000 -0.006 0.000 0.805 126 A HN 0.714 nan 8.150 nan 0.000 0.460 127 C N 0.619 119.930 119.300 0.019 0.000 2.604 127 C HA 0.197 4.657 4.460 -0.000 0.000 0.396 127 C C 1.416 176.407 174.990 0.002 0.000 1.282 127 C CA -0.552 58.481 59.018 0.025 0.000 2.292 127 C CB 0.332 28.099 27.740 0.045 0.000 2.633 127 C HN 0.592 nan 8.230 nan 0.000 0.620 128 D N 0.555 120.962 120.400 0.013 0.000 2.097 128 D HA -0.006 4.634 4.640 -0.000 0.000 0.197 128 D C 0.386 176.673 176.300 -0.022 0.000 0.984 128 D CA 1.435 55.436 54.000 0.001 0.000 0.826 128 D CB 0.118 40.929 40.800 0.019 0.000 0.973 128 D HN 0.462 nan 8.370 nan 0.000 0.460 129 L N -0.539 120.680 121.223 -0.007 0.000 2.323 129 L HA 0.683 5.023 4.340 -0.000 0.000 0.265 129 L C -0.616 176.180 176.870 -0.123 0.000 1.012 129 L CA -1.010 53.790 54.840 -0.066 0.000 0.820 129 L CB 2.331 44.444 42.059 0.090 0.000 1.334 129 L HN -0.196 nan 8.230 nan 0.000 0.427 130 A N 1.527 124.124 122.820 -0.371 0.000 2.437 130 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 130 A C -1.941 175.295 177.584 -0.580 0.000 1.038 130 A CA -0.329 51.519 52.037 -0.315 0.000 0.708 130 A CB 0.905 19.764 19.000 -0.235 0.000 1.251 130 A HN 0.534 nan 8.150 nan 0.000 0.409 131 Y N 1.005 121.287 120.300 -0.029 0.000 2.350 131 Y HA 0.685 5.234 4.550 -0.001 0.000 0.338 131 Y C 0.532 176.421 175.900 -0.019 0.000 0.961 131 Y CA -0.168 57.921 58.100 -0.019 0.000 1.100 131 Y CB 2.313 40.783 38.460 0.017 0.000 1.179 131 Y HN 0.967 nan 8.280 nan 0.000 0.454 132 A N 1.582 124.465 122.820 0.105 0.000 2.386 132 A HA 0.821 5.141 4.320 -0.000 0.000 0.308 132 A C -0.365 177.272 177.584 0.087 0.000 1.128 132 A CA -0.647 51.456 52.037 0.110 0.000 0.789 132 A CB 1.099 20.226 19.000 0.211 0.000 1.325 132 A HN 0.701 nan 8.150 nan 0.000 0.437 133 S N 0.125 115.870 115.700 0.074 0.000 2.713 133 S HA 0.553 5.023 4.470 -0.000 0.000 0.283 133 S C -2.211 172.426 174.600 0.061 0.000 1.161 133 S CA -1.057 57.175 58.200 0.053 0.000 0.999 133 S CB 1.076 64.304 63.200 0.047 0.000 1.039 133 S HN 0.310 nan 8.310 nan 0.000 0.548 134 P HA 0.077 nan 4.420 nan 0.000 0.220 134 P C 1.141 178.470 177.300 0.048 0.000 1.148 134 P CA 1.438 64.572 63.100 0.056 0.000 0.803 134 P CB -0.146 31.579 31.700 0.041 0.000 0.782 135 A N -0.557 122.278 122.820 0.026 0.000 2.206 135 A HA 0.272 4.591 4.320 -0.000 0.000 0.211 135 A C 1.218 178.777 177.584 -0.041 0.000 1.158 135 A CA 0.330 52.368 52.037 0.002 0.000 0.761 135 A CB -1.113 17.888 19.000 0.003 0.000 0.801 135 A HN 0.204 nan 8.150 nan 0.000 0.473 136 A N 0.696 123.483 122.820 -0.056 0.000 2.491 136 A HA 0.489 4.808 4.320 -0.000 0.000 0.261 136 A C 0.478 177.799 177.584 -0.438 0.000 1.101 136 A CA -0.126 51.769 52.037 -0.237 0.000 0.772 136 A CB -0.041 18.850 19.000 -0.182 0.000 1.043 136 A HN 0.561 nan 8.150 nan 0.000 0.501 137 R N 0.981 121.133 120.500 -0.580 0.000 2.732 137 R HA 0.684 5.024 4.340 -0.000 0.000 0.278 137 R C -1.572 174.246 176.300 -0.803 0.000 0.976 137 R CA -0.350 55.463 56.100 -0.478 0.000 0.963 137 R CB 1.570 31.758 30.300 -0.188 0.000 1.150 137 R HN 0.638 nan 8.270 nan 0.000 0.478 138 F N 0.391 120.389 119.950 0.079 0.000 2.540 138 F HA 0.570 5.097 4.527 -0.001 0.000 0.317 138 F C -0.154 175.703 175.800 0.095 0.000 1.104 138 F CA -0.813 57.240 58.000 0.089 0.000 0.913 138 F CB 1.939 41.006 39.000 0.112 0.000 1.170 138 F HN 0.388 nan 8.300 nan 0.000 0.450 139 C N 3.916 123.340 119.300 0.207 0.000 3.239 139 C HA 0.773 5.233 4.460 -0.000 0.000 0.317 139 C C -1.568 173.473 174.990 0.085 0.000 1.310 139 C CA -0.849 58.246 59.018 0.128 0.000 1.371 139 C CB 1.555 29.322 27.740 0.045 0.000 1.714 139 C HN 0.847 nan 8.230 nan 0.000 0.473 140 L N 4.827 126.073 121.223 0.038 0.000 2.481 140 L HA 0.355 4.694 4.340 -0.000 0.000 0.255 140 L C -1.761 175.073 176.870 -0.060 0.000 1.192 140 L CA -0.853 53.972 54.840 -0.024 0.000 0.924 140 L CB 1.861 43.879 42.059 -0.068 0.000 1.179 140 L HN 0.606 nan 8.230 nan 0.000 0.491 141 P HA 0.057 nan 4.420 nan 0.000 0.255 141 P C 1.294 178.569 177.300 -0.041 0.000 1.357 141 P CA 0.122 63.199 63.100 -0.039 0.000 0.839 141 P CB 0.633 32.323 31.700 -0.016 0.000 1.356 142 G N 1.752 110.510 108.800 -0.069 0.000 2.476 142 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 142 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 142 G C 1.569 176.466 174.900 -0.006 0.000 1.164 142 G CA 1.437 46.514 45.100 -0.038 0.000 0.768 142 G HN 0.279 nan 8.290 nan 0.000 0.560 143 V N -1.178 118.715 119.914 -0.035 0.000 2.568 143 V HA -0.220 3.899 4.120 -0.000 0.000 0.253 143 V C 2.414 178.519 176.094 0.020 0.000 1.072 143 V CA 2.323 64.635 62.300 0.021 0.000 1.084 143 V CB -0.853 30.977 31.823 0.012 0.000 0.676 143 V HN 0.515 nan 8.190 nan 0.000 0.469 144 Q N 0.801 120.601 119.800 0.000 0.000 2.311 144 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 144 Q C 1.409 177.416 176.000 0.012 0.000 0.954 144 Q CA 1.190 56.993 55.803 0.001 0.000 0.885 144 Q CB -0.211 28.520 28.738 -0.012 0.000 0.963 144 Q HN 0.666 nan 8.270 nan 0.000 0.471 145 N N -0.357 118.355 118.700 0.020 0.000 2.230 145 N HA 0.100 4.840 4.740 -0.000 0.000 0.202 145 N C 0.330 175.864 175.510 0.041 0.000 1.119 145 N CA 0.811 53.880 53.050 0.030 0.000 0.851 145 N CB 1.487 39.997 38.487 0.037 0.000 0.990 145 N HN 0.325 nan 8.380 nan 0.000 0.497 146 G N -0.095 108.732 108.800 0.045 0.000 2.171 146 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.238 146 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.238 146 G C 0.345 175.288 174.900 0.072 0.000 1.039 146 G CA 0.194 45.327 45.100 0.054 0.000 0.759 146 G HN 0.657 nan 8.290 nan 0.000 0.501 147 G N -1.514 107.339 108.800 0.088 0.000 3.107 147 G HA2 0.934 4.893 3.960 -0.000 0.000 0.233 147 G HA3 0.934 4.893 3.960 -0.000 0.000 0.233 147 G C -0.903 174.122 174.900 0.208 0.000 1.168 147 G CA -0.262 44.910 45.100 0.120 0.000 0.801 147 G HN 1.118 nan 8.290 nan 0.000 0.605 151 T N 1.333 115.869 114.554 -0.029 0.000 2.777 151 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 151 T C -0.973 173.731 174.700 0.007 0.000 1.040 151 T CA 1.492 63.576 62.100 -0.027 0.000 1.141 151 T CB -1.660 67.169 68.868 -0.064 0.000 0.868 151 T HN 0.262 nan 8.240 nan 0.000 0.444 152 P HA 0.230 nan 4.420 nan 0.000 0.221 152 P C 1.561 178.870 177.300 0.015 0.000 1.150 152 P CA 1.058 64.168 63.100 0.016 0.000 0.800 152 P CB -0.329 31.380 31.700 0.015 0.000 0.787 153 A N -0.794 122.039 122.820 0.023 0.000 2.168 153 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 153 A C 2.113 179.717 177.584 0.032 0.000 1.152 153 A CA 1.004 53.061 52.037 0.033 0.000 0.716 153 A CB -1.422 17.622 19.000 0.074 0.000 0.794 153 A HN 0.008 nan 8.150 nan 0.000 0.465 154 V N -0.274 119.655 119.914 0.024 0.000 2.270 154 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 154 V C 3.035 179.129 176.094 -0.001 0.000 1.043 154 V CA 2.010 64.317 62.300 0.012 0.000 1.014 154 V CB -1.118 30.707 31.823 0.004 0.000 0.645 154 V HN 0.572 nan 8.190 nan 0.000 0.447 155 A N -0.402 122.415 122.820 -0.005 0.000 1.929 155 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 155 A C 2.335 179.910 177.584 -0.014 0.000 1.176 155 A CA 1.735 53.764 52.037 -0.014 0.000 0.628 155 A CB -0.559 18.434 19.000 -0.012 0.000 0.816 155 A HN 0.333 nan 8.150 nan 0.000 0.444 156 V N 1.106 121.016 119.914 -0.007 0.000 2.358 156 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 156 V C 2.868 178.949 176.094 -0.021 0.000 1.047 156 V CA 2.219 64.511 62.300 -0.014 0.000 1.035 156 V CB -0.950 30.873 31.823 0.000 0.000 0.658 156 V HN 0.787 nan 8.190 nan 0.000 0.452 157 S N 0.212 115.907 115.700 -0.007 0.000 2.500 157 S HA -0.174 4.296 4.470 -0.000 0.000 0.239 157 S C 1.900 176.488 174.600 -0.019 0.000 0.989 157 S CA 1.004 59.200 58.200 -0.007 0.000 0.951 157 S CB -0.329 62.877 63.200 0.011 0.000 0.759 157 S HN 0.450 nan 8.310 nan 0.000 0.523 158 R N 0.843 121.328 120.500 -0.024 0.000 2.246 158 R HA 0.248 4.588 4.340 -0.000 0.000 0.199 158 R C 1.958 178.231 176.300 -0.045 0.000 0.984 158 R CA 0.852 56.936 56.100 -0.028 0.000 1.015 158 R CB -0.119 30.169 30.300 -0.020 0.000 0.930 158 R HN 0.579 nan 8.270 nan 0.000 0.475 159 V N -2.135 117.743 119.914 -0.061 0.000 3.645 159 V HA 0.410 4.529 4.120 -0.000 0.000 0.275 159 V C 0.657 176.679 176.094 -0.119 0.000 1.356 159 V CA -0.107 62.140 62.300 -0.089 0.000 1.051 159 V CB -0.434 31.329 31.823 -0.099 0.000 0.828 159 V HN 0.075 nan 8.190 nan 0.000 0.441 160 I N -2.192 118.311 120.570 -0.110 0.000 3.042 160 I HA 0.949 5.119 4.170 -0.000 0.000 0.310 160 I C 0.530 176.583 176.117 -0.107 0.000 1.117 160 I CA -0.839 60.373 61.300 -0.147 0.000 1.003 160 I CB 1.562 39.451 38.000 -0.186 0.000 1.228 160 I HN 0.035 nan 8.210 nan 0.000 0.443 161 G N 1.388 110.114 108.800 -0.124 0.000 2.664 161 G HA2 0.132 4.092 3.960 -0.000 0.000 0.242 161 G HA3 0.132 4.092 3.960 -0.000 0.000 0.242 161 G C 0.465 175.339 174.900 -0.043 0.000 1.225 161 G CA -0.440 44.611 45.100 -0.081 0.000 0.849 161 G HN 0.921 nan 8.290 nan 0.000 0.581 162 R N -0.301 120.186 120.500 -0.022 0.000 2.127 162 R HA -0.071 4.268 4.340 -0.000 0.000 0.238 162 R C 2.488 178.799 176.300 0.018 0.000 1.134 162 R CA 0.966 57.067 56.100 0.002 0.000 0.975 162 R CB -0.061 30.242 30.300 0.005 0.000 0.865 162 R HN 0.439 nan 8.270 nan 0.000 0.447 163 R N -0.298 120.210 120.500 0.014 0.000 2.093 163 R HA 0.019 4.358 4.340 -0.000 0.000 0.224 163 R C 2.131 178.473 176.300 0.070 0.000 1.101 163 R CA 1.149 57.273 56.100 0.040 0.000 0.979 163 R CB -0.491 29.829 30.300 0.033 0.000 0.877 163 R HN 0.236 nan 8.270 nan 0.000 0.441 164 A N 1.022 123.873 122.820 0.050 0.000 1.877 164 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 164 A C 2.372 180.032 177.584 0.126 0.000 1.186 164 A CA 1.817 53.928 52.037 0.124 0.000 0.620 164 A CB -0.602 18.363 19.000 -0.059 0.000 0.822 164 A HN 0.113 nan 8.150 nan 0.000 0.443 165 V N -0.742 119.205 119.914 0.057 0.000 2.427 165 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 165 V C 2.483 178.606 176.094 0.048 0.000 1.051 165 V CA 2.277 64.601 62.300 0.041 0.000 1.048 165 V CB -1.756 30.084 31.823 0.030 0.000 0.666 165 V HN 0.523 nan 8.190 nan 0.000 0.456 166 T N -0.782 113.812 114.554 0.067 0.000 2.821 166 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 166 T C 0.990 175.739 174.700 0.080 0.000 1.046 166 T CA 0.987 63.139 62.100 0.086 0.000 1.139 166 T CB -0.010 68.909 68.868 0.084 0.000 0.871 166 T HN 0.658 nan 8.240 nan 0.000 0.454 170 L N 1.014 122.194 121.223 -0.072 0.000 2.095 170 L HA -0.040 4.300 4.340 -0.000 0.000 0.204 170 L C 2.850 179.725 176.870 0.009 0.000 1.080 170 L CA 2.154 57.016 54.840 0.037 0.000 0.759 170 L CB -0.460 41.663 42.059 0.107 0.000 0.914 170 L HN 0.703 nan 8.230 nan 0.000 0.439 171 T N -3.846 110.710 114.554 0.004 0.000 3.035 171 T HA 0.102 4.451 4.350 -0.000 0.000 0.259 171 T C 1.560 176.235 174.700 -0.042 0.000 1.078 171 T CA 0.620 62.714 62.100 -0.010 0.000 1.132 171 T CB 0.208 69.072 68.868 -0.007 0.000 0.900 171 T HN 0.440 nan 8.240 nan 0.000 0.480 172 G N 1.683 110.455 108.800 -0.048 0.000 2.168 172 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.257 172 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.257 172 G C 0.308 175.162 174.900 -0.077 0.000 0.997 172 G CA 0.182 45.246 45.100 -0.061 0.000 0.708 172 G HN 1.202 nan 8.290 nan 0.000 0.520 173 A N -0.063 122.681 122.820 -0.127 0.000 2.332 173 A HA 0.755 5.075 4.320 -0.000 0.000 0.258 173 A C 0.962 178.334 177.584 -0.353 0.000 1.087 173 A CA 0.911 52.767 52.037 -0.302 0.000 0.802 173 A CB 0.335 19.024 19.000 -0.518 0.000 1.042 173 A HN 1.713 nan 8.150 nan 0.000 0.489 174 T N -0.554 113.781 114.554 -0.366 0.000 2.806 174 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 174 T C -0.768 173.680 174.700 -0.421 0.000 0.966 174 T CA -0.118 61.839 62.100 -0.238 0.000 1.060 174 T CB 0.228 69.012 68.868 -0.140 0.000 0.927 174 T HN 0.359 nan 8.240 nan 0.000 0.485 175 Y N 1.752 121.975 120.300 -0.129 0.000 2.409 175 Y HA 0.430 4.980 4.550 0.000 0.000 0.339 175 Y C 0.695 176.668 175.900 0.121 0.000 1.033 175 Y CA -1.122 56.886 58.100 -0.154 0.000 1.094 175 Y CB 1.378 39.562 38.460 -0.460 0.000 1.210 175 Y HN 0.807 nan 8.280 nan 0.000 0.456 176 D N 0.750 121.324 120.400 0.290 0.000 2.414 176 D HA 0.225 4.865 4.640 -0.000 0.000 0.259 176 D C 0.966 177.561 176.300 0.491 0.000 1.269 176 D CA -0.174 54.003 54.000 0.294 0.000 1.028 176 D CB 0.530 41.435 40.800 0.174 0.000 1.093 176 D HN 0.559 nan 8.370 nan 0.000 0.545 177 A N -0.268 122.787 122.820 0.392 0.000 1.969 177 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 177 A C 1.695 179.422 177.584 0.239 0.000 1.169 177 A CA 1.441 53.726 52.037 0.413 0.000 0.635 177 A CB -0.604 18.554 19.000 0.265 0.000 0.810 177 A HN 0.566 nan 8.150 nan 0.000 0.445 178 D N -1.468 119.056 120.400 0.206 0.000 2.144 178 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 178 D C 1.613 178.004 176.300 0.152 0.000 0.978 178 D CA 1.193 55.279 54.000 0.143 0.000 0.833 178 D CB -0.319 40.558 40.800 0.128 0.000 0.961 178 D HN 0.770 nan 8.370 nan 0.000 0.470 179 W N 1.872 123.204 121.300 0.053 0.000 2.381 179 W HA -0.051 4.609 4.660 -0.000 0.000 0.301 179 W C 2.377 178.849 176.519 -0.079 0.000 1.205 179 W CA 1.931 59.291 57.345 0.024 0.000 1.285 179 W CB -0.107 29.430 29.460 0.127 0.000 1.133 179 W HN -0.069 nan 8.180 nan 0.000 0.521 180 A N 0.081 123.005 122.820 0.174 0.000 1.930 180 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 180 A C 1.885 179.295 177.584 -0.291 0.000 1.175 180 A CA 1.691 53.612 52.037 -0.193 0.000 0.627 180 A CB -1.042 17.619 19.000 -0.565 0.000 0.815 180 A HN 0.410 nan 8.150 nan 0.000 0.443 181 L N -0.350 120.771 121.223 -0.169 0.000 2.027 181 L HA 0.024 4.363 4.340 -0.000 0.000 0.206 181 L C 2.614 179.362 176.870 -0.203 0.000 1.074 181 L CA 2.148 56.891 54.840 -0.162 0.000 0.745 181 L CB -0.691 41.321 42.059 -0.079 0.000 0.898 181 L HN 0.302 nan 8.230 nan 0.000 0.433 182 A N -0.833 121.852 122.820 -0.225 0.000 2.015 182 A HA 0.060 4.379 4.320 -0.000 0.000 0.219 182 A C 2.296 179.652 177.584 -0.380 0.000 1.163 182 A CA 1.383 53.262 52.037 -0.263 0.000 0.646 182 A CB -0.846 18.009 19.000 -0.242 0.000 0.806 182 A HN 0.539 nan 8.150 nan 0.000 0.448 183 A N -2.044 120.448 122.820 -0.548 0.000 2.081 183 A HA 0.423 4.742 4.320 -0.000 0.000 0.214 183 A C 1.759 179.101 177.584 -0.403 0.000 1.158 183 A CA 1.254 52.915 52.037 -0.627 0.000 0.724 183 A CB -0.543 17.794 19.000 -1.105 0.000 0.826 183 A HN 1.822 nan 8.150 nan 0.000 0.463 184 G N -1.556 107.043 108.800 -0.334 0.000 2.130 184 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 184 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 184 G C 0.591 175.334 174.900 -0.262 0.000 0.999 184 G CA 0.421 45.368 45.100 -0.255 0.000 0.686 184 G HN 0.687 nan 8.290 nan 0.000 0.515 185 L N 0.579 121.607 121.223 -0.325 0.000 2.209 185 L HA 0.516 4.855 4.340 -0.000 0.000 0.207 185 L C 1.459 178.118 176.870 -0.352 0.000 1.094 185 L CA 1.789 56.424 54.840 -0.342 0.000 0.790 185 L CB -0.058 41.733 42.059 -0.447 0.000 0.932 185 L HN 0.610 nan 8.230 nan 0.000 0.447 186 I N -5.544 114.814 120.570 -0.354 0.000 3.002 186 I HA 0.389 4.559 4.170 -0.000 0.000 0.310 186 I C 0.465 176.398 176.117 -0.307 0.000 1.087 186 I CA -0.801 60.305 61.300 -0.324 0.000 1.017 186 I CB 1.397 39.235 38.000 -0.269 0.000 1.226 186 I HN -0.197 nan 8.210 nan 0.000 0.443 187 N N 1.072 119.522 118.700 -0.416 0.000 2.387 187 N HA 0.125 4.864 4.740 -0.000 0.000 0.176 187 N C 0.149 175.542 175.510 -0.195 0.000 1.022 187 N CA 0.614 53.445 53.050 -0.365 0.000 0.883 187 N CB 0.572 38.714 38.487 -0.575 0.000 1.019 187 N HN 0.533 nan 8.380 nan 0.000 0.435 188 R N 0.101 120.504 120.500 -0.163 0.000 2.629 188 R HA 0.411 4.751 4.340 -0.000 0.000 0.266 188 R C -1.771 174.537 176.300 0.015 0.000 1.051 188 R CA -0.456 55.648 56.100 0.007 0.000 0.895 188 R CB 1.604 32.000 30.300 0.160 0.000 1.246 188 R HN -0.115 nan 8.270 nan 0.000 0.459 189 I N 4.734 125.302 120.570 -0.002 0.000 2.336 189 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 189 I C -0.730 175.372 176.117 -0.025 0.000 0.991 189 I CA -0.636 60.669 61.300 0.009 0.000 1.227 189 I CB 1.387 39.401 38.000 0.022 0.000 1.366 189 I HN 0.347 nan 8.210 nan 0.000 0.466 190 L N 8.215 129.419 121.223 -0.033 0.000 2.370 190 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 190 L C -2.332 174.525 176.870 -0.022 0.000 1.002 190 L CA -1.667 53.133 54.840 -0.068 0.000 0.818 190 L CB 2.096 44.054 42.059 -0.168 0.000 1.325 190 L HN 0.351 nan 8.230 nan 0.000 0.418 191 P HA 0.021 nan 4.420 nan 0.000 0.268 191 P C 0.031 177.336 177.300 0.008 0.000 1.204 191 P CA -0.194 62.908 63.100 0.002 0.000 0.768 191 P CB 0.563 32.265 31.700 0.003 0.000 0.842 192 E N 2.696 122.907 120.200 0.018 0.000 2.333 192 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 192 E C 1.345 177.962 176.600 0.027 0.000 1.010 192 E CA 1.614 58.030 56.400 0.027 0.000 0.841 192 E CB -0.893 28.828 29.700 0.035 0.000 0.757 192 E HN 0.522 nan 8.360 nan 0.000 0.508 193 A N 1.025 123.857 122.820 0.021 0.000 2.081 193 A HA 0.408 4.728 4.320 -0.000 0.000 0.214 193 A C 2.265 179.860 177.584 0.017 0.000 1.158 193 A CA 0.864 52.913 52.037 0.020 0.000 0.724 193 A CB 0.045 19.055 19.000 0.017 0.000 0.826 193 A HN 0.326 nan 8.150 nan 0.000 0.463 194 A N -1.062 121.766 122.820 0.013 0.000 2.220 194 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 194 A C 1.772 179.369 177.584 0.021 0.000 1.176 194 A CA 0.575 52.621 52.037 0.016 0.000 0.834 194 A CB -0.323 18.683 19.000 0.011 0.000 0.868 194 A HN 0.403 nan 8.150 nan 0.000 0.488 195 L N 0.206 121.434 121.223 0.010 0.000 2.012 195 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 195 L C 2.652 179.524 176.870 0.004 0.000 1.073 195 L CA 2.285 57.130 54.840 0.008 0.000 0.748 195 L CB -0.668 41.400 42.059 0.015 0.000 0.891 195 L HN 0.360 nan 8.230 nan 0.000 0.431 196 A N -1.426 121.389 122.820 -0.009 0.000 1.902 196 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 196 A C 2.342 179.909 177.584 -0.027 0.000 1.181 196 A CA 2.443 54.460 52.037 -0.035 0.000 0.623 196 A CB -1.294 17.698 19.000 -0.013 0.000 0.818 196 A HN 0.612 nan 8.150 nan 0.000 0.443 197 T N -2.984 111.566 114.554 -0.006 0.000 2.777 197 T HA -0.189 4.160 4.350 -0.000 0.000 0.266 197 T C 1.830 176.510 174.700 -0.033 0.000 1.040 197 T CA 1.700 63.791 62.100 -0.015 0.000 1.141 197 T CB -0.666 68.201 68.868 -0.002 0.000 0.868 197 T HN 0.642 nan 8.240 nan 0.000 0.444 198 H N 1.132 120.134 119.070 -0.113 0.000 2.319 198 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 198 H C 2.088 177.261 175.328 -0.258 0.000 1.097 198 H CA 2.090 58.032 56.048 -0.176 0.000 1.285 198 H CB -0.564 29.084 29.762 -0.190 0.000 1.368 198 H HN 0.202 nan 8.280 nan 0.000 0.495 199 V N 0.498 120.323 119.914 -0.148 0.000 2.358 199 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 199 V C 2.706 178.704 176.094 -0.160 0.000 1.047 199 V CA 1.599 63.776 62.300 -0.204 0.000 1.035 199 V CB -1.160 30.605 31.823 -0.096 0.000 0.658 199 V HN 0.695 nan 8.190 nan 0.000 0.452 200 A N -0.147 122.605 122.820 -0.113 0.000 1.933 200 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 200 A C 1.980 179.505 177.584 -0.099 0.000 1.175 200 A CA 2.001 53.988 52.037 -0.083 0.000 0.628 200 A CB -0.513 18.453 19.000 -0.056 0.000 0.814 200 A HN 0.552 nan 8.150 nan 0.000 0.444 201 D N -0.528 119.790 120.400 -0.138 0.000 2.162 201 D HA -0.061 4.578 4.640 -0.000 0.000 0.203 201 D C 1.917 178.114 176.300 -0.171 0.000 0.967 201 D CA 0.899 54.814 54.000 -0.142 0.000 0.840 201 D CB -0.308 40.398 40.800 -0.155 0.000 0.972 201 D HN 0.414 nan 8.370 nan 0.000 0.482 202 L N 0.609 121.675 121.223 -0.261 0.000 2.056 202 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 202 L C 2.205 178.996 176.870 -0.132 0.000 1.078 202 L CA 1.358 56.046 54.840 -0.254 0.000 0.749 202 L CB -0.131 41.672 42.059 -0.426 0.000 0.901 202 L HN -0.059 nan 8.230 nan 0.000 0.433 203 A N -0.565 122.191 122.820 -0.107 0.000 1.897 203 A HA -0.051 4.268 4.320 -0.000 0.000 0.215 203 A C 2.290 179.857 177.584 -0.029 0.000 1.181 203 A CA 1.304 53.315 52.037 -0.043 0.000 0.620 203 A CB -1.404 17.579 19.000 -0.027 0.000 0.821 203 A HN 0.501 nan 8.150 nan 0.000 0.443 204 G N -0.415 108.358 108.800 -0.046 0.000 2.422 204 G HA2 0.005 3.964 3.960 -0.000 0.000 0.218 204 G HA3 0.005 3.964 3.960 -0.000 0.000 0.218 204 G C 1.687 176.573 174.900 -0.024 0.000 1.146 204 G CA 1.398 46.477 45.100 -0.033 0.000 0.769 204 G HN 0.769 nan 8.290 nan 0.000 0.547 205 A N 0.237 123.032 122.820 -0.041 0.000 1.929 205 A HA 0.225 4.544 4.320 -0.000 0.000 0.216 205 A C 2.382 179.955 177.584 -0.018 0.000 1.176 205 A CA 0.912 52.927 52.037 -0.035 0.000 0.628 205 A CB -0.327 18.640 19.000 -0.056 0.000 0.816 205 A HN 0.345 nan 8.150 nan 0.000 0.444 206 L N -0.826 120.387 121.223 -0.015 0.000 2.093 206 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 206 L C 2.966 179.855 176.870 0.031 0.000 1.085 206 L CA 1.035 55.876 54.840 0.001 0.000 0.755 206 L CB -0.312 41.750 42.059 0.006 0.000 0.904 206 L HN 0.452 nan 8.230 nan 0.000 0.435 207 A N -0.643 122.213 122.820 0.060 0.000 2.014 207 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 207 A C 2.294 179.990 177.584 0.187 0.000 1.163 207 A CA 1.279 53.410 52.037 0.158 0.000 0.652 207 A CB -0.412 18.643 19.000 0.093 0.000 0.808 207 A HN 0.407 nan 8.150 nan 0.000 0.449 208 A N -0.065 122.799 122.820 0.074 0.000 2.169 208 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 208 A C 1.392 178.988 177.584 0.020 0.000 1.153 208 A CA -0.163 51.903 52.037 0.048 0.000 0.756 208 A CB -0.123 18.884 19.000 0.013 0.000 0.813 208 A HN 0.555 nan 8.150 nan 0.000 0.471 209 R N -0.160 120.340 120.500 0.001 0.000 2.580 209 R HA 0.183 4.522 4.340 -0.000 0.000 0.267 209 R C -0.506 175.761 176.300 -0.054 0.000 1.125 209 R CA -0.846 55.235 56.100 -0.033 0.000 1.188 209 R CB -0.079 30.192 30.300 -0.047 0.000 1.155 209 R HN 0.178 nan 8.270 nan 0.000 0.586 210 N N 1.716 120.372 118.700 -0.072 0.000 2.423 210 N HA -0.084 4.656 4.740 -0.000 0.000 0.275 210 N C 0.780 176.224 175.510 -0.111 0.000 1.283 210 N CA 0.314 53.311 53.050 -0.088 0.000 0.932 210 N CB 0.694 39.128 38.487 -0.089 0.000 1.185 210 N HN 0.378 nan 8.380 nan 0.000 0.483 211 Q N 3.150 122.864 119.800 -0.142 0.000 2.050 211 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 211 Q C 1.678 177.603 176.000 -0.124 0.000 0.980 211 Q CA 1.789 57.486 55.803 -0.177 0.000 0.840 211 Q CB -0.698 27.846 28.738 -0.323 0.000 0.898 211 Q HN 0.773 nan 8.270 nan 0.000 0.424 212 A N 1.503 124.267 122.820 -0.093 0.000 1.908 212 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 212 A C -0.351 177.219 177.584 -0.022 0.000 1.181 212 A CA 1.494 53.504 52.037 -0.046 0.000 0.627 212 A CB -1.499 17.487 19.000 -0.023 0.000 0.818 212 A HN 0.293 nan 8.150 nan 0.000 0.445 213 P HA -0.028 nan 4.420 nan 0.000 0.225 213 P C 1.604 178.770 177.300 -0.222 0.000 1.156 213 P CA 0.331 63.331 63.100 -0.167 0.000 0.787 213 P CB 0.013 31.520 31.700 -0.322 0.000 0.802 214 L N -0.589 120.547 121.223 -0.144 0.000 2.005 214 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 214 L C 2.318 179.155 176.870 -0.054 0.000 1.072 214 L CA 1.761 56.538 54.840 -0.105 0.000 0.744 214 L CB -0.157 41.848 42.059 -0.089 0.000 0.895 214 L HN -0.113 nan 8.230 nan 0.000 0.433 215 R N -0.777 119.699 120.500 -0.039 0.000 2.075 215 R HA -0.179 4.160 4.340 -0.000 0.000 0.232 215 R C 2.336 178.645 176.300 0.014 0.000 1.126 215 R CA 1.276 57.369 56.100 -0.013 0.000 0.963 215 R CB -0.249 30.040 30.300 -0.018 0.000 0.858 215 R HN 0.176 nan 8.270 nan 0.000 0.435 216 R N 0.337 120.864 120.500 0.044 0.000 2.092 216 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 216 R C 2.110 178.489 176.300 0.131 0.000 1.119 216 R CA 1.651 57.810 56.100 0.098 0.000 0.970 216 R CB -0.741 29.662 30.300 0.171 0.000 0.864 216 R HN 0.315 nan 8.270 nan 0.000 0.440 217 G N 0.068 108.941 108.800 0.122 0.000 2.408 217 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.217 217 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.217 217 G C 1.415 176.344 174.900 0.048 0.000 1.150 217 G CA 0.490 45.661 45.100 0.118 0.000 0.776 217 G HN 0.307 nan 8.290 nan 0.000 0.542 218 L N -0.140 121.089 121.223 0.010 0.000 2.072 218 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 218 L C 2.806 179.658 176.870 -0.030 0.000 1.079 218 L CA 1.505 56.337 54.840 -0.012 0.000 0.752 218 L CB -0.205 41.850 42.059 -0.007 0.000 0.906 218 L HN 0.369 nan 8.230 nan 0.000 0.436 219 E N -0.826 119.364 120.200 -0.017 0.000 2.077 219 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 219 E C 1.845 178.405 176.600 -0.066 0.000 0.989 219 E CA 1.899 58.276 56.400 -0.039 0.000 0.800 219 E CB 0.127 29.816 29.700 -0.018 0.000 0.746 219 E HN 0.390 nan 8.360 nan 0.000 0.452 220 T N 1.373 115.912 114.554 -0.025 0.000 2.821 220 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 220 T C 1.725 176.343 174.700 -0.137 0.000 1.046 220 T CA 1.047 63.140 62.100 -0.012 0.000 1.139 220 T CB -0.237 68.677 68.868 0.076 0.000 0.871 220 T HN 0.129 nan 8.240 nan 0.000 0.454 221 L N 2.085 123.186 121.223 -0.204 0.000 2.017 221 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 221 L C 1.918 178.453 176.870 -0.558 0.000 1.073 221 L CA 1.737 56.276 54.840 -0.502 0.000 0.745 221 L CB -0.846 41.094 42.059 -0.199 0.000 0.894 221 L HN 0.089 nan 8.230 nan 0.000 0.432 222 N N 0.009 118.545 118.700 -0.274 0.000 2.142 222 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 222 N C 1.964 177.351 175.510 -0.205 0.000 1.023 222 N CA 1.474 54.411 53.050 -0.187 0.000 0.852 222 N CB -0.268 38.156 38.487 -0.105 0.000 0.998 222 N HN 0.423 nan 8.380 nan 0.000 0.424 223 R N 0.074 120.446 120.500 -0.213 0.000 2.075 223 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 223 R C 1.986 178.244 176.300 -0.069 0.000 1.126 223 R CA 1.412 57.425 56.100 -0.146 0.000 0.963 223 R CB -0.402 29.834 30.300 -0.107 0.000 0.858 223 R HN 0.554 nan 8.270 nan 0.000 0.435 224 H N -0.427 118.606 119.070 -0.063 0.000 2.529 224 H HA 0.065 4.621 4.556 -0.000 0.000 0.277 224 H C 1.577 176.865 175.328 -0.067 0.000 0.999 224 H CA 0.671 56.676 56.048 -0.071 0.000 1.256 224 H CB -0.393 29.310 29.762 -0.097 0.000 1.402 224 H HN 0.108 nan 8.280 nan 0.000 0.566 225 L N 0.215 121.436 121.223 -0.003 0.000 2.465 225 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 225 L C 1.127 178.013 176.870 0.027 0.000 1.145 225 L CA 1.095 55.955 54.840 0.034 0.000 0.834 225 L CB -0.045 41.981 42.059 -0.055 0.000 0.944 225 L HN 0.418 nan 8.230 nan 0.000 0.451 226 E N -0.663 119.548 120.200 0.018 0.000 2.548 226 E HA 0.254 4.603 4.350 -0.000 0.000 0.206 226 E C -0.186 176.426 176.600 0.019 0.000 1.005 226 E CA -0.118 56.293 56.400 0.017 0.000 0.951 226 E CB 0.679 30.387 29.700 0.015 0.000 1.035 226 E HN 0.346 nan 8.360 nan 0.000 0.470 227 L N 1.798 123.039 121.223 0.029 0.000 2.319 227 L HA 0.506 4.846 4.340 -0.000 0.000 0.267 227 L C -2.177 174.698 176.870 0.009 0.000 1.011 227 L CA -2.294 52.558 54.840 0.020 0.000 0.818 227 L CB 1.294 43.367 42.059 0.025 0.000 1.316 227 L HN -0.119 nan 8.230 nan 0.000 0.432 228 P HA 0.139 nan 4.420 nan 0.000 0.276 228 P C 0.913 178.202 177.300 -0.018 0.000 1.252 228 P CA -0.554 62.545 63.100 -0.002 0.000 0.802 228 P CB 1.361 33.064 31.700 0.006 0.000 1.035 229 L N 0.070 121.281 121.223 -0.020 0.000 2.064 229 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 229 L C 2.544 179.438 176.870 0.039 0.000 1.077 229 L CA 1.825 56.646 54.840 -0.032 0.000 0.766 229 L CB -0.376 41.703 42.059 0.034 0.000 0.890 229 L HN 0.563 nan 8.230 nan 0.000 0.435 230 E N -0.627 119.613 120.200 0.067 0.000 2.051 230 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 230 E C 2.108 178.751 176.600 0.071 0.000 0.991 230 E CA 1.155 57.609 56.400 0.091 0.000 0.799 230 E CB 0.081 29.812 29.700 0.051 0.000 0.748 230 E HN 0.533 nan 8.360 nan 0.000 0.449 231 Q N -0.564 119.254 119.800 0.030 0.000 2.297 231 Q HA -0.034 4.305 4.340 -0.000 0.000 0.204 231 Q C 1.940 177.940 176.000 0.001 0.000 0.962 231 Q CA 0.849 56.664 55.803 0.019 0.000 0.879 231 Q CB 0.019 28.764 28.738 0.013 0.000 0.947 231 Q HN 0.221 nan 8.270 nan 0.000 0.462 232 A N -0.037 122.752 122.820 -0.053 0.000 1.898 232 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 232 A C 1.670 179.124 177.584 -0.216 0.000 1.181 232 A CA 1.035 52.973 52.037 -0.164 0.000 0.620 232 A CB -0.637 18.157 19.000 -0.343 0.000 0.819 232 A HN 0.273 nan 8.150 nan 0.000 0.442 233 Y N -0.198 120.044 120.300 -0.096 0.000 2.373 233 Y HA 0.057 4.606 4.550 -0.000 0.000 0.293 233 Y C 2.801 178.670 175.900 -0.052 0.000 1.129 233 Y CA 0.353 58.402 58.100 -0.084 0.000 1.226 233 Y CB -0.473 37.943 38.460 -0.075 0.000 1.000 233 Y HN 0.331 nan 8.280 nan 0.000 0.549 234 A N -0.624 122.260 122.820 0.107 0.000 1.930 234 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 234 A C 2.157 179.762 177.584 0.036 0.000 1.175 234 A CA 1.490 53.562 52.037 0.057 0.000 0.627 234 A CB -0.848 18.175 19.000 0.038 0.000 0.815 234 A HN 0.421 nan 8.150 nan 0.000 0.443 235 L N -0.656 120.584 121.223 0.028 0.000 2.049 235 L HA 0.145 4.484 4.340 -0.000 0.000 0.203 235 L C 2.670 179.556 176.870 0.026 0.000 1.074 235 L CA 1.945 56.799 54.840 0.024 0.000 0.749 235 L CB -0.645 41.433 42.059 0.031 0.000 0.907 235 L HN 0.279 nan 8.230 nan 0.000 0.439 236 A N -1.261 121.576 122.820 0.028 0.000 1.933 236 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 236 A C 2.226 179.830 177.584 0.034 0.000 1.175 236 A CA 2.254 54.313 52.037 0.037 0.000 0.628 236 A CB -1.259 17.732 19.000 -0.014 0.000 0.814 236 A HN 0.524 nan 8.150 nan 0.000 0.444 237 T N 0.661 115.249 114.554 0.055 0.000 2.684 237 T HA -0.091 4.258 4.350 -0.000 0.000 0.267 237 T C -0.057 174.631 174.700 -0.020 0.000 1.036 237 T CA 1.943 64.060 62.100 0.029 0.000 1.148 237 T CB -1.234 67.653 68.868 0.033 0.000 0.863 237 T HN 0.436 nan 8.240 nan 0.000 0.436 238 P HA 0.101 nan 4.420 nan 0.000 0.221 238 P C 0.594 177.845 177.300 -0.082 0.000 1.150 238 P CA 0.356 63.432 63.100 -0.040 0.000 0.800 238 P CB -0.074 31.612 31.700 -0.024 0.000 0.787 242 E N 0.482 120.665 120.200 -0.028 0.000 2.160 242 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 242 E C 1.914 178.576 176.600 0.103 0.000 0.991 242 E CA 1.889 58.290 56.400 0.002 0.000 0.810 242 E CB -0.020 29.648 29.700 -0.053 0.000 0.742 242 E HN 0.768 nan 8.360 nan 0.000 0.466 243 H N -0.753 118.393 119.070 0.127 0.000 2.389 243 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 243 H C 0.712 176.054 175.328 0.023 0.000 1.081 243 H CA 0.643 56.738 56.048 0.080 0.000 1.345 243 H CB -0.539 29.296 29.762 0.122 0.000 1.393 243 H HN 0.086 nan 8.280 nan 0.000 0.520 247 P HA 0.061 nan 4.420 nan 0.000 0.223 247 P C 1.062 178.346 177.300 -0.027 0.000 1.151 247 P CA 0.459 63.551 63.100 -0.014 0.000 0.787 247 P CB 0.224 31.919 31.700 -0.009 0.000 0.788 248 G N -0.696 108.082 108.800 -0.037 0.000 3.088 248 G HA2 0.170 4.130 3.960 -0.000 0.000 0.212 248 G HA3 0.170 4.130 3.960 -0.000 0.000 0.212 248 G C 0.997 175.856 174.900 -0.069 0.000 1.173 248 G CA -0.047 45.024 45.100 -0.048 0.000 0.779 248 G HN 0.536 nan 8.290 nan 0.000 0.540 249 R N 0.000 120.450 120.500 -0.084 0.000 2.786 249 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 249 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 249 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535