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 3nh2_1_B DATA FIRST_RESID 9 DATA SEQUENCE GLCDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSEYEALHE IFKVVRKGIK DATA SEQUENCE ASGCNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDST QAHSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAAEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.823 3.960 -0.228 0.000 0.244 9 G C 0.000 174.919 174.900 0.031 0.000 0.946 9 G CA 0.000 45.119 45.100 0.031 0.000 0.502 10 L N 1.042 122.303 121.223 0.063 0.000 2.042 10 L HA -0.075 4.128 4.340 -0.228 0.000 0.210 10 L C 3.039 179.984 176.870 0.126 0.000 1.076 10 L CA 3.254 58.152 54.840 0.097 0.000 0.749 10 L CB -0.633 41.526 42.059 0.167 0.000 0.893 10 L HN 0.969 nan 8.230 nan 0.000 0.432 11 C N -2.308 117.071 119.300 0.132 0.000 2.472 11 C HA 0.030 4.353 4.460 -0.228 0.000 0.278 11 C C 1.947 177.005 174.990 0.113 0.000 1.447 11 C CA 0.217 59.323 59.018 0.147 0.000 1.773 11 C CB -1.213 26.598 27.740 0.118 0.000 1.793 11 C HN 0.532 nan 8.230 nan 0.000 0.544 12 D N 0.700 121.143 120.400 0.072 0.000 2.301 12 D HA -0.005 4.498 4.640 -0.228 0.000 0.206 12 D C 2.315 178.638 176.300 0.039 0.000 0.979 12 D CA 0.649 54.696 54.000 0.078 0.000 0.874 12 D CB -0.350 40.504 40.800 0.090 0.000 0.968 12 D HN 0.408 nan 8.370 nan 0.000 0.510 13 R N 0.377 120.785 120.500 -0.154 0.000 2.092 13 R HA -0.022 4.181 4.340 -0.228 0.000 0.231 13 R C 0.653 176.411 176.300 -0.903 0.000 1.119 13 R CA 1.079 56.779 56.100 -0.665 0.000 0.970 13 R CB -0.418 29.285 30.300 -0.996 0.000 0.864 13 R HN 0.102 nan 8.270 nan 0.000 0.440 14 F N 0.164 120.083 119.950 -0.052 0.000 2.818 14 F HA 0.433 4.822 4.527 -0.230 0.000 0.369 14 F C -0.098 175.661 175.800 -0.068 0.000 1.327 14 F CA -0.744 57.234 58.000 -0.036 0.000 1.211 14 F CB 0.487 39.590 39.000 0.171 0.000 1.036 14 F HN -0.155 nan 8.300 nan 0.000 0.510 15 R N 0.715 121.262 120.500 0.078 0.000 3.322 15 R HA -0.241 3.962 4.340 -0.228 0.000 0.253 15 R C 1.210 177.613 176.300 0.172 0.000 0.987 15 R CA 0.721 56.859 56.100 0.063 0.000 0.666 15 R CB -1.879 28.394 30.300 -0.044 0.000 1.072 15 R HN 0.870 nan 8.270 nan 0.000 0.447 16 G N -1.000 107.950 108.800 0.249 0.000 2.176 16 G HA2 -0.336 3.487 3.960 -0.228 0.000 0.253 16 G HA3 -0.336 3.487 3.960 -0.228 0.000 0.253 16 G C 0.184 175.363 174.900 0.466 0.000 0.979 16 G CA 0.145 45.426 45.100 0.302 0.000 0.641 16 G HN 0.416 nan 8.290 nan 0.000 0.530 17 F N 0.170 120.215 119.950 0.159 0.000 2.438 17 F HA 0.464 4.856 4.527 -0.225 0.000 0.356 17 F C 0.664 176.571 175.800 0.178 0.000 1.099 17 F CA -1.210 56.852 58.000 0.103 0.000 1.185 17 F CB 0.693 39.699 39.000 0.010 0.000 1.115 17 F HN 0.120 nan 8.300 nan 0.000 0.526 18 Y N 7.285 127.621 120.300 0.061 0.000 2.594 18 Y HA 0.287 4.701 4.550 -0.226 0.000 0.342 18 Y C -2.256 173.624 175.900 -0.033 0.000 1.010 18 Y CA -3.428 54.689 58.100 0.029 0.000 1.270 18 Y CB 0.280 38.698 38.460 -0.070 0.000 1.125 18 Y HN 0.243 nan 8.280 nan 0.000 0.513 19 P HA 0.069 nan 4.420 nan 0.000 0.276 19 P C -1.059 176.079 177.300 -0.270 0.000 1.253 19 P CA 0.254 63.226 63.100 -0.213 0.000 0.766 19 P CB 1.458 33.091 31.700 -0.111 0.000 0.845 20 V N 5.199 125.039 119.914 -0.123 0.000 2.407 20 V HA 0.152 4.135 4.120 -0.228 0.000 0.291 20 V C 0.475 176.589 176.094 0.034 0.000 1.018 20 V CA -0.907 61.395 62.300 0.003 0.000 0.842 20 V CB 1.970 33.925 31.823 0.221 0.000 0.996 20 V HN 0.260 nan 8.190 nan 0.000 0.426 21 V N 6.316 126.225 119.914 -0.009 0.000 2.555 21 V HA 0.358 4.341 4.120 -0.228 0.000 0.286 21 V C 0.117 176.240 176.094 0.048 0.000 1.044 21 V CA 0.090 62.385 62.300 -0.008 0.000 1.026 21 V CB 0.850 32.676 31.823 0.004 0.000 0.981 21 V HN 0.568 nan 8.190 nan 0.000 0.480 22 I N 3.728 124.321 120.570 0.039 0.000 2.647 22 I HA 0.561 4.594 4.170 -0.228 0.000 0.295 22 I C -0.826 175.329 176.117 0.064 0.000 1.078 22 I CA -0.402 60.925 61.300 0.045 0.000 1.048 22 I CB 2.192 40.185 38.000 -0.012 0.000 1.239 22 I HN 0.730 nan 8.210 nan 0.000 0.421 23 D N 3.672 124.114 120.400 0.071 0.000 2.859 23 D HA 0.638 5.141 4.640 -0.228 0.000 0.223 23 D C -1.358 174.991 176.300 0.082 0.000 1.218 23 D CA -0.312 53.745 54.000 0.096 0.000 0.850 23 D CB 2.504 43.362 40.800 0.098 0.000 1.656 23 D HN 0.366 nan 8.370 nan 0.000 0.484 24 V N 0.164 120.138 119.914 0.100 0.000 2.823 24 V HA 0.762 4.745 4.120 -0.228 0.000 0.312 24 V C -0.820 175.307 176.094 0.055 0.000 1.072 24 V CA -0.755 61.573 62.300 0.046 0.000 0.937 24 V CB 1.963 33.767 31.823 -0.031 0.000 1.013 24 V HN 0.484 nan 8.190 nan 0.000 0.430 25 E N 2.589 122.801 120.200 0.021 0.000 2.204 25 E HA 0.709 4.922 4.350 -0.228 0.000 0.276 25 E C -0.052 176.507 176.600 -0.068 0.000 0.974 25 E CA -0.127 56.288 56.400 0.025 0.000 0.815 25 E CB 2.232 31.969 29.700 0.062 0.000 1.119 25 E HN 1.114 nan 8.360 nan 0.000 0.393 26 T N -2.524 111.965 114.554 -0.107 0.000 2.716 26 T HA 0.693 4.907 4.350 -0.228 0.000 0.286 26 T C -0.219 174.430 174.700 -0.085 0.000 1.052 26 T CA -0.709 61.273 62.100 -0.196 0.000 1.024 26 T CB 1.490 69.997 68.868 -0.603 0.000 1.349 26 T HN 0.254 nan 8.240 nan 0.000 0.525 27 A N -0.246 122.548 122.820 -0.044 0.000 2.793 27 A HA 0.836 5.019 4.320 -0.228 0.000 0.301 27 A C 0.768 178.334 177.584 -0.029 0.000 1.172 27 A CA 0.178 52.202 52.037 -0.022 0.000 0.973 27 A CB -0.843 18.162 19.000 0.008 0.000 1.164 27 A HN 1.834 nan 8.150 nan 0.000 0.542 28 G N -1.908 106.830 108.800 -0.104 0.000 2.341 28 G HA2 0.335 4.158 3.960 -0.228 0.000 0.293 28 G HA3 0.335 4.158 3.960 -0.228 0.000 0.293 28 G C -0.550 174.317 174.900 -0.054 0.000 1.298 28 G CA -0.606 44.425 45.100 -0.114 0.000 0.868 28 G HN 0.107 nan 8.290 nan 0.000 0.540 29 F N 0.389 120.571 119.950 0.388 0.000 2.678 29 F HA 0.399 4.789 4.527 -0.228 0.000 0.305 29 F C 1.184 177.193 175.800 0.349 0.000 1.090 29 F CA -0.606 57.717 58.000 0.539 0.000 1.272 29 F CB 0.720 39.942 39.000 0.369 0.000 1.060 29 F HN 0.281 nan 8.300 nan 0.000 0.576 30 N N 1.102 120.001 118.700 0.331 0.000 2.462 30 N HA 0.282 4.885 4.740 -0.228 0.000 0.242 30 N C 0.972 176.309 175.510 -0.289 0.000 1.010 30 N CA 0.275 53.346 53.050 0.035 0.000 0.939 30 N CB 1.583 40.115 38.487 0.075 0.000 1.127 30 N HN 0.130 nan 8.380 nan 0.000 0.509 31 A N 4.383 126.695 122.820 -0.846 0.000 2.019 31 A HA -0.129 4.054 4.320 -0.228 0.000 0.219 31 A C 1.912 179.187 177.584 -0.515 0.000 1.164 31 A CA 1.358 52.598 52.037 -1.330 0.000 0.644 31 A CB -0.027 18.237 19.000 -1.228 0.000 0.805 31 A HN 0.722 nan 8.150 nan 0.000 0.449 32 K N -0.940 119.288 120.400 -0.288 0.000 2.116 32 K HA -0.053 4.131 4.320 -0.228 0.000 0.203 32 K C 2.074 178.681 176.600 0.012 0.000 1.052 32 K CA 1.657 57.848 56.287 -0.159 0.000 0.952 32 K CB -0.101 32.335 32.500 -0.107 0.000 0.729 32 K HN 0.682 nan 8.250 nan 0.000 0.446 33 T N -1.725 112.886 114.554 0.095 0.000 3.023 33 T HA 0.071 4.284 4.350 -0.228 0.000 0.249 33 T C 0.427 175.308 174.700 0.303 0.000 1.050 33 T CA -0.197 62.038 62.100 0.225 0.000 1.088 33 T CB 0.144 69.084 68.868 0.120 0.000 0.946 33 T HN -0.169 nan 8.240 nan 0.000 0.480 34 D N 2.281 122.849 120.400 0.279 0.000 2.210 34 D HA 0.597 5.100 4.640 -0.228 0.000 0.249 34 D C -0.072 176.485 176.300 0.429 0.000 1.062 34 D CA -0.290 53.884 54.000 0.291 0.000 0.891 34 D CB 1.634 42.611 40.800 0.295 0.000 1.186 34 D HN 0.498 nan 8.370 nan 0.000 0.432 35 A N 1.903 124.856 122.820 0.222 0.000 2.511 35 A HA 0.162 4.345 4.320 -0.228 0.000 0.242 35 A C -0.001 177.724 177.584 0.236 0.000 1.069 35 A CA -0.231 51.931 52.037 0.209 0.000 0.763 35 A CB 0.048 19.057 19.000 0.015 0.000 1.001 35 A HN 0.506 nan 8.150 nan 0.000 0.498 36 L N 3.234 124.626 121.223 0.281 0.000 2.313 36 L HA 0.394 4.597 4.340 -0.228 0.000 0.282 36 L C 0.384 177.311 176.870 0.096 0.000 1.092 36 L CA 0.344 55.270 54.840 0.144 0.000 0.831 36 L CB 0.389 42.546 42.059 0.165 0.000 1.159 36 L HN 0.724 nan 8.230 nan 0.000 0.442 37 L N 3.328 124.580 121.223 0.049 0.000 2.537 37 L HA 0.441 4.644 4.340 -0.228 0.000 0.224 37 L C 0.424 177.356 176.870 0.102 0.000 1.065 37 L CA 0.042 54.928 54.840 0.077 0.000 0.860 37 L CB 0.297 42.394 42.059 0.064 0.000 1.086 37 L HN 0.697 nan 8.230 nan 0.000 0.482 38 E N 0.196 120.435 120.200 0.065 0.000 2.375 38 E HA 0.494 4.707 4.350 -0.228 0.000 0.280 38 E C -1.776 174.849 176.600 0.041 0.000 0.972 38 E CA -0.498 55.935 56.400 0.055 0.000 0.782 38 E CB 3.146 32.872 29.700 0.044 0.000 1.229 38 E HN -0.001 nan 8.360 nan 0.000 0.439 39 I N 2.227 122.836 120.570 0.064 0.000 2.722 39 I HA 0.764 4.797 4.170 -0.228 0.000 0.292 39 I C -1.929 174.263 176.117 0.124 0.000 1.267 39 I CA -0.419 60.929 61.300 0.080 0.000 1.036 39 I CB 1.689 39.730 38.000 0.068 0.000 1.281 39 I HN 0.646 nan 8.210 nan 0.000 0.423 40 A N 5.468 128.343 122.820 0.093 0.000 2.401 40 A HA 0.994 5.178 4.320 -0.228 0.000 0.310 40 A C -1.380 176.262 177.584 0.098 0.000 1.075 40 A CA -0.306 51.788 52.037 0.094 0.000 0.746 40 A CB 1.826 20.837 19.000 0.018 0.000 1.277 40 A HN 1.108 nan 8.150 nan 0.000 0.425 41 A N 1.521 124.407 122.820 0.111 0.000 2.408 41 A HA 0.717 4.900 4.320 -0.228 0.000 0.295 41 A C -1.146 176.499 177.584 0.102 0.000 1.040 41 A CA -0.217 51.895 52.037 0.125 0.000 0.707 41 A CB 0.744 19.857 19.000 0.189 0.000 1.235 41 A HN 0.735 nan 8.150 nan 0.000 0.418 42 I N 2.861 123.482 120.570 0.085 0.000 2.418 42 I HA 0.339 4.373 4.170 -0.228 0.000 0.287 42 I C 0.594 176.745 176.117 0.056 0.000 1.008 42 I CA -0.485 60.856 61.300 0.068 0.000 1.104 42 I CB 2.401 40.434 38.000 0.055 0.000 1.264 42 I HN 0.797 nan 8.210 nan 0.000 0.438 43 T N 4.959 119.549 114.554 0.061 0.000 2.904 43 T HA 0.642 4.855 4.350 -0.228 0.000 0.290 43 T C -0.213 174.477 174.700 -0.016 0.000 1.018 43 T CA -0.651 61.452 62.100 0.006 0.000 1.075 43 T CB 1.261 70.202 68.868 0.122 0.000 0.986 43 T HN 0.311 nan 8.240 nan 0.000 0.523 44 L N 1.581 122.733 121.223 -0.119 0.000 2.330 44 L HA 0.692 4.895 4.340 -0.228 0.000 0.271 44 L C 0.203 177.083 176.870 0.017 0.000 1.013 44 L CA -1.216 53.618 54.840 -0.009 0.000 0.816 44 L CB 1.749 43.838 42.059 0.050 0.000 1.287 44 L HN 0.861 nan 8.230 nan 0.000 0.435 45 K N 1.600 122.050 120.400 0.084 0.000 2.477 45 K HA 0.724 4.907 4.320 -0.228 0.000 0.255 45 K C -1.348 175.320 176.600 0.114 0.000 0.952 45 K CA -0.868 55.484 56.287 0.108 0.000 0.826 45 K CB 2.889 35.456 32.500 0.112 0.000 1.331 45 K HN 0.513 nan 8.250 nan 0.000 0.437 46 M N 2.879 122.543 119.600 0.107 0.000 2.383 46 M HA 0.209 4.552 4.480 -0.228 0.000 0.325 46 M C -1.008 175.347 176.300 0.092 0.000 1.092 46 M CA -0.396 54.962 55.300 0.096 0.000 0.961 46 M CB 1.603 34.236 32.600 0.056 0.000 1.672 46 M HN 0.927 nan 8.290 nan 0.000 0.438 47 D N 2.531 123.000 120.400 0.115 0.000 2.425 47 D HA 0.101 4.605 4.640 -0.228 0.000 0.274 47 D C 0.293 176.633 176.300 0.067 0.000 1.242 47 D CA 0.055 54.122 54.000 0.112 0.000 1.060 47 D CB 0.346 41.249 40.800 0.171 0.000 1.112 47 D HN 0.599 nan 8.370 nan 0.000 0.561 48 E N -1.434 118.809 120.200 0.072 0.000 2.285 48 E HA -0.054 4.159 4.350 -0.228 0.000 0.194 48 E C 1.726 178.327 176.600 0.001 0.000 0.997 48 E CA 0.938 57.361 56.400 0.039 0.000 0.845 48 E CB -0.175 29.555 29.700 0.050 0.000 0.782 48 E HN 0.390 nan 8.360 nan 0.000 0.491 49 Q N -0.883 118.917 119.800 0.000 0.000 2.425 49 Q HA 0.240 4.443 4.340 -0.228 0.000 0.204 49 Q C 0.746 176.472 176.000 -0.456 0.000 0.933 49 Q CA 0.674 56.393 55.803 -0.141 0.000 0.939 49 Q CB 0.872 29.637 28.738 0.045 0.000 1.044 49 Q HN 0.319 nan 8.270 nan 0.000 0.513 50 G N -0.667 107.939 108.800 -0.324 0.000 2.131 50 G HA2 -0.206 3.617 3.960 -0.228 0.000 0.201 50 G HA3 -0.206 3.617 3.960 -0.228 0.000 0.201 50 G C -0.714 173.954 174.900 -0.387 0.000 1.000 50 G CA -0.501 44.399 45.100 -0.333 0.000 0.680 50 G HN 0.237 nan 8.290 nan 0.000 0.514 51 W N -0.474 120.846 121.300 0.033 0.000 2.315 51 W HA 0.701 5.210 4.660 -0.252 0.000 0.316 51 W C 0.413 176.947 176.519 0.024 0.000 1.211 51 W CA -1.261 56.098 57.345 0.024 0.000 1.201 51 W CB 0.940 30.417 29.460 0.027 0.000 1.184 51 W HN 0.168 nan 8.180 nan 0.000 0.544 52 L N 6.208 127.588 121.223 0.260 0.000 2.312 52 L HA 0.595 4.798 4.340 -0.228 0.000 0.281 52 L C 0.022 176.991 176.870 0.165 0.000 1.070 52 L CA -0.730 54.210 54.840 0.168 0.000 0.805 52 L CB 0.486 42.614 42.059 0.115 0.000 1.174 52 L HN 0.525 nan 8.230 nan 0.000 0.434 53 M N 3.717 123.405 119.600 0.147 0.000 2.603 53 M HA 0.609 4.952 4.480 -0.228 0.000 0.275 53 M C -2.872 173.497 176.300 0.115 0.000 1.226 53 M CA -1.796 53.579 55.300 0.125 0.000 0.870 53 M CB 1.752 34.418 32.600 0.110 0.000 1.716 53 M HN 0.184 nan 8.290 nan 0.000 0.482 54 P HA 0.169 nan 4.420 nan 0.000 0.266 54 P C -1.044 176.303 177.300 0.079 0.000 1.195 54 P CA 0.420 63.574 63.100 0.090 0.000 0.768 54 P CB 0.671 32.419 31.700 0.080 0.000 0.838 55 D N 0.790 121.234 120.400 0.073 0.000 3.012 55 D HA 0.106 4.609 4.640 -0.228 0.000 0.230 55 D C -0.271 176.070 176.300 0.069 0.000 1.477 55 D CA 0.799 54.844 54.000 0.076 0.000 1.329 55 D CB 0.086 40.940 40.800 0.090 0.000 0.951 55 D HN 0.182 nan 8.370 nan 0.000 0.224 56 T N -0.257 114.343 114.554 0.077 0.000 2.867 56 T HA 0.532 4.746 4.350 -0.228 0.000 0.282 56 T C -0.408 174.329 174.700 0.063 0.000 1.000 56 T CA -0.445 61.696 62.100 0.069 0.000 1.042 56 T CB 1.521 70.439 68.868 0.083 0.000 0.973 56 T HN 0.173 nan 8.240 nan 0.000 0.465 57 T N 3.148 117.728 114.554 0.044 0.000 2.841 57 T HA 0.694 4.907 4.350 -0.228 0.000 0.285 57 T C -1.246 173.463 174.700 0.015 0.000 0.991 57 T CA -0.716 61.405 62.100 0.034 0.000 0.966 57 T CB 0.168 69.044 68.868 0.013 0.000 0.962 57 T HN 0.288 nan 8.240 nan 0.000 0.438 58 L N 4.937 126.175 121.223 0.024 0.000 2.354 58 L HA 0.778 4.981 4.340 -0.228 0.000 0.269 58 L C -0.400 176.441 176.870 -0.049 0.000 1.005 58 L CA -0.886 53.920 54.840 -0.058 0.000 0.819 58 L CB 2.113 44.199 42.059 0.046 0.000 1.311 58 L HN 0.973 nan 8.230 nan 0.000 0.423 59 H N -0.145 118.683 119.070 -0.403 0.000 3.029 59 H HA 0.765 5.184 4.556 -0.228 0.000 0.358 59 H C -1.941 173.020 175.328 -0.612 0.000 1.129 59 H CA -0.844 55.001 56.048 -0.338 0.000 1.230 59 H CB 1.107 30.712 29.762 -0.262 0.000 1.827 59 H HN 0.283 nan 8.280 nan 0.000 0.530 60 F N 0.691 120.554 119.950 -0.145 0.000 2.603 60 F HA 0.418 4.808 4.527 -0.229 0.000 0.317 60 F C -0.209 175.492 175.800 -0.165 0.000 1.066 60 F CA -0.842 57.058 58.000 -0.166 0.000 0.941 60 F CB 1.989 40.940 39.000 -0.083 0.000 1.291 60 F HN 0.636 nan 8.300 nan 0.000 0.472 61 H N 0.190 119.390 119.070 0.217 0.000 2.473 61 H HA 0.674 5.093 4.556 -0.228 0.000 0.327 61 H C -0.844 174.564 175.328 0.135 0.000 1.105 61 H CA -0.587 55.555 56.048 0.157 0.000 1.280 61 H CB 1.477 31.306 29.762 0.112 0.000 1.450 61 H HN 0.283 nan 8.280 nan 0.000 0.492 62 V N 3.079 123.116 119.914 0.205 0.000 2.555 62 V HA 0.173 4.156 4.120 -0.228 0.000 0.302 62 V C 0.011 176.171 176.094 0.110 0.000 1.038 62 V CA -1.001 61.375 62.300 0.127 0.000 0.887 62 V CB 1.741 33.616 31.823 0.086 0.000 0.991 62 V HN 0.809 nan 8.190 nan 0.000 0.434 63 E N 4.642 124.895 120.200 0.087 0.000 2.338 63 E HA 0.269 4.483 4.350 -0.228 0.000 0.272 63 E C -2.502 174.143 176.600 0.075 0.000 1.029 63 E CA -1.626 54.814 56.400 0.067 0.000 0.872 63 E CB 0.529 30.260 29.700 0.053 0.000 1.015 63 E HN 0.458 nan 8.360 nan 0.000 0.417 64 P HA -0.070 nan 4.420 nan 0.000 0.267 64 P C -0.578 176.710 177.300 -0.019 0.000 1.209 64 P CA 0.041 63.138 63.100 -0.005 0.000 0.763 64 P CB 0.030 31.675 31.700 -0.092 0.000 0.816 65 F N 2.245 122.208 119.950 0.022 0.000 2.586 65 F HA 0.148 4.538 4.527 -0.228 0.000 0.344 65 F C 0.189 175.995 175.800 0.010 0.000 1.188 65 F CA -1.051 56.957 58.000 0.013 0.000 1.359 65 F CB -0.379 38.628 39.000 0.011 0.000 1.129 65 F HN 0.007 nan 8.300 nan 0.000 0.609 66 V N 3.328 123.305 119.914 0.105 0.000 2.557 66 V HA 0.258 4.241 4.120 -0.228 0.000 0.301 66 V C 1.181 177.235 176.094 -0.066 0.000 1.026 66 V CA 1.245 63.547 62.300 0.003 0.000 1.137 66 V CB -0.073 31.787 31.823 0.061 0.000 0.917 66 V HN 1.368 nan 8.190 nan 0.000 0.484 67 G N 3.773 112.484 108.800 -0.149 0.000 2.148 67 G HA2 -0.125 3.698 3.960 -0.228 0.000 0.254 67 G HA3 -0.125 3.698 3.960 -0.228 0.000 0.254 67 G C 0.394 175.123 174.900 -0.285 0.000 0.981 67 G CA 0.179 45.199 45.100 -0.133 0.000 0.670 67 G HN 1.564 nan 8.290 nan 0.000 0.528 68 A N -0.353 122.065 122.820 -0.670 0.000 2.445 68 A HA 0.567 4.750 4.320 -0.228 0.000 0.242 68 A C 0.589 177.962 177.584 -0.352 0.000 1.075 68 A CA 0.172 51.642 52.037 -0.945 0.000 0.777 68 A CB 0.333 18.421 19.000 -1.520 0.000 1.013 68 A HN 0.454 nan 8.150 nan 0.000 0.493 69 N N 0.916 119.510 118.700 -0.176 0.000 2.514 69 N HA 0.342 4.945 4.740 -0.228 0.000 0.277 69 N C -1.157 174.329 175.510 -0.040 0.000 1.126 69 N CA -0.208 52.807 53.050 -0.059 0.000 0.978 69 N CB 0.658 39.154 38.487 0.016 0.000 1.106 69 N HN 0.404 nan 8.380 nan 0.000 0.461 70 L N 3.694 124.899 121.223 -0.030 0.000 2.353 70 L HA 0.291 4.494 4.340 -0.228 0.000 0.270 70 L C -0.173 176.699 176.870 0.003 0.000 1.003 70 L CA -0.589 54.242 54.840 -0.015 0.000 0.862 70 L CB 1.125 43.169 42.059 -0.026 0.000 1.221 70 L HN 0.396 nan 8.230 nan 0.000 0.430 71 Q N 4.250 124.057 119.800 0.012 0.000 2.286 71 Q HA 0.171 4.375 4.340 -0.228 0.000 0.267 71 Q C -1.447 174.564 176.000 0.018 0.000 1.028 71 Q CA -1.542 54.272 55.803 0.018 0.000 0.901 71 Q CB 1.302 30.050 28.738 0.017 0.000 1.183 71 Q HN 0.317 nan 8.270 nan 0.000 0.392 72 P HA -0.177 nan 4.420 nan 0.000 0.217 72 P C 1.065 178.392 177.300 0.044 0.000 1.150 72 P CA 0.915 64.034 63.100 0.030 0.000 0.832 72 P CB 0.378 32.096 31.700 0.029 0.000 0.787 73 E N 0.296 120.526 120.200 0.050 0.000 2.110 73 E HA -0.178 4.035 4.350 -0.228 0.000 0.193 73 E C 1.773 178.421 176.600 0.079 0.000 0.988 73 E CA 1.544 57.986 56.400 0.070 0.000 0.804 73 E CB -0.444 29.302 29.700 0.077 0.000 0.745 73 E HN 0.105 nan 8.360 nan 0.000 0.458 74 A N 0.969 123.808 122.820 0.031 0.000 1.930 74 A HA -0.010 4.173 4.320 -0.228 0.000 0.215 74 A C 2.398 180.037 177.584 0.092 0.000 1.176 74 A CA 0.659 52.704 52.037 0.013 0.000 0.632 74 A CB -0.460 18.480 19.000 -0.102 0.000 0.819 74 A HN 0.281 nan 8.150 nan 0.000 0.445 75 L N -0.821 120.438 121.223 0.060 0.000 2.217 75 L HA -0.116 4.087 4.340 -0.228 0.000 0.211 75 L C 2.957 179.866 176.870 0.065 0.000 1.107 75 L CA 0.842 55.715 54.840 0.056 0.000 0.783 75 L CB -0.479 41.599 42.059 0.032 0.000 0.919 75 L HN 0.436 nan 8.230 nan 0.000 0.442 76 A N -0.216 122.653 122.820 0.082 0.000 1.968 76 A HA -0.218 3.965 4.320 -0.228 0.000 0.217 76 A C 2.120 179.767 177.584 0.106 0.000 1.169 76 A CA 1.088 53.173 52.037 0.079 0.000 0.638 76 A CB -0.570 18.480 19.000 0.083 0.000 0.812 76 A HN 0.393 nan 8.150 nan 0.000 0.446 77 F N 2.384 122.339 119.950 0.009 0.000 2.163 77 F HA -0.143 4.247 4.527 -0.229 0.000 0.297 77 F C 1.879 177.688 175.800 0.014 0.000 1.094 77 F CA 1.919 59.928 58.000 0.016 0.000 1.290 77 F CB -0.110 38.900 39.000 0.016 0.000 1.017 77 F HN 0.436 nan 8.300 nan 0.000 0.483 78 N N -0.492 118.244 118.700 0.061 0.000 2.325 78 N HA 0.165 4.768 4.740 -0.228 0.000 0.182 78 N C 1.489 176.977 175.510 -0.038 0.000 1.088 78 N CA 0.894 53.926 53.050 -0.030 0.000 0.879 78 N CB -0.264 38.284 38.487 0.102 0.000 0.983 78 N HN 0.345 nan 8.380 nan 0.000 0.471 79 G N 0.140 108.930 108.800 -0.016 0.000 2.162 79 G HA2 -0.287 3.537 3.960 -0.228 0.000 0.260 79 G HA3 -0.287 3.537 3.960 -0.228 0.000 0.260 79 G C -0.149 174.751 174.900 0.001 0.000 0.976 79 G CA 0.340 45.430 45.100 -0.017 0.000 0.655 79 G HN 0.411 nan 8.290 nan 0.000 0.533 80 I N 1.237 121.820 120.570 0.021 0.000 2.496 80 I HA 0.265 4.299 4.170 -0.228 0.000 0.285 80 I C 0.051 176.179 176.117 0.018 0.000 1.080 80 I CA -0.274 61.044 61.300 0.029 0.000 1.404 80 I CB 1.000 39.033 38.000 0.056 0.000 1.403 80 I HN 0.093 nan 8.210 nan 0.000 0.539 81 D N 9.008 129.412 120.400 0.007 0.000 2.427 81 D HA 0.279 4.783 4.640 -0.228 0.000 0.226 81 D C -1.866 174.434 176.300 -0.000 0.000 1.076 81 D CA -2.374 51.627 54.000 0.001 0.000 0.849 81 D CB 1.603 42.399 40.800 -0.007 0.000 1.052 81 D HN 0.143 nan 8.370 nan 0.000 0.515 82 P HA -0.018 nan 4.420 nan 0.000 0.229 82 P C -0.133 177.165 177.300 -0.004 0.000 1.150 82 P CA 0.881 63.984 63.100 0.005 0.000 0.765 82 P CB 0.127 31.827 31.700 0.001 0.000 0.783 83 N N -1.566 117.128 118.700 -0.009 0.000 2.204 83 N HA 0.011 4.614 4.740 -0.228 0.000 0.219 83 N C -0.043 175.457 175.510 -0.017 0.000 1.151 83 N CA -0.273 52.770 53.050 -0.012 0.000 0.867 83 N CB 0.114 38.594 38.487 -0.011 0.000 1.043 83 N HN -0.015 nan 8.380 nan 0.000 0.516 84 D N 1.456 121.842 120.400 -0.023 0.000 2.417 84 D HA 0.028 4.531 4.640 -0.228 0.000 0.250 84 D C -1.466 174.814 176.300 -0.035 0.000 1.166 84 D CA -1.625 52.356 54.000 -0.031 0.000 0.881 84 D CB 1.308 42.081 40.800 -0.044 0.000 1.164 84 D HN 0.070 nan 8.370 nan 0.000 0.467 85 P HA -0.057 nan 4.420 nan 0.000 0.219 85 P C 0.383 177.664 177.300 -0.031 0.000 1.146 85 P CA 0.839 63.925 63.100 -0.024 0.000 0.808 85 P CB 0.375 32.064 31.700 -0.019 0.000 0.779 86 D N -1.471 118.903 120.400 -0.043 0.000 2.368 86 D HA 0.054 4.557 4.640 -0.228 0.000 0.218 86 D C 1.655 177.901 176.300 -0.090 0.000 1.112 86 D CA 0.089 54.060 54.000 -0.050 0.000 0.834 86 D CB 0.191 40.968 40.800 -0.040 0.000 0.953 86 D HN 0.321 nan 8.370 nan 0.000 0.505 87 R N 0.097 120.523 120.500 -0.123 0.000 2.246 87 R HA 0.134 4.338 4.340 -0.228 0.000 0.199 87 R C 1.178 177.353 176.300 -0.209 0.000 0.984 87 R CA 0.602 56.545 56.100 -0.261 0.000 1.015 87 R CB -0.261 29.877 30.300 -0.271 0.000 0.930 87 R HN -0.098 nan 8.270 nan 0.000 0.475 88 G N 1.473 110.230 108.800 -0.071 0.000 2.334 88 G HA2 -0.232 3.591 3.960 -0.228 0.000 0.279 88 G HA3 -0.232 3.591 3.960 -0.228 0.000 0.279 88 G C 0.057 174.996 174.900 0.064 0.000 0.918 88 G CA 0.359 45.460 45.100 0.002 0.000 1.314 88 G HN 0.703 nan 8.290 nan 0.000 0.463 89 A N 0.406 123.266 122.820 0.068 0.000 2.327 89 A HA 0.880 5.064 4.320 -0.228 0.000 0.283 89 A C 0.751 178.400 177.584 0.108 0.000 1.127 89 A CA 0.115 52.231 52.037 0.131 0.000 0.810 89 A CB 1.301 20.367 19.000 0.111 0.000 1.066 89 A HN 2.057 nan 8.150 nan 0.000 0.492 90 V N 0.600 120.591 119.914 0.128 0.000 2.994 90 V HA 0.815 4.798 4.120 -0.228 0.000 0.318 90 V C 0.479 176.601 176.094 0.047 0.000 1.085 90 V CA -0.207 62.142 62.300 0.082 0.000 0.998 90 V CB 1.135 33.013 31.823 0.091 0.000 1.063 90 V HN 1.343 nan 8.190 nan 0.000 0.447 91 S N 0.663 116.382 115.700 0.031 0.000 2.576 91 S HA 0.159 4.492 4.470 -0.228 0.000 0.272 91 S C 0.782 175.381 174.600 -0.002 0.000 1.352 91 S CA 0.513 58.733 58.200 0.034 0.000 1.021 91 S CB 0.341 63.570 63.200 0.049 0.000 0.887 91 S HN 0.856 nan 8.310 nan 0.000 0.542 92 E N 0.307 120.517 120.200 0.017 0.000 2.118 92 E HA -0.195 4.018 4.350 -0.228 0.000 0.195 92 E C 1.563 178.103 176.600 -0.099 0.000 0.992 92 E CA 1.602 57.978 56.400 -0.041 0.000 0.804 92 E CB -0.345 29.353 29.700 -0.002 0.000 0.741 92 E HN 0.856 nan 8.360 nan 0.000 0.458 93 Y N 1.811 122.030 120.300 -0.134 0.000 2.181 93 Y HA -0.234 4.180 4.550 -0.227 0.000 0.288 93 Y C 2.430 178.221 175.900 -0.182 0.000 1.146 93 Y CA 1.581 59.591 58.100 -0.150 0.000 1.164 93 Y CB 0.173 38.566 38.460 -0.112 0.000 0.982 93 Y HN -0.072 nan 8.280 nan 0.000 0.515 94 E N 0.660 120.864 120.200 0.007 0.000 2.038 94 E HA -0.238 3.975 4.350 -0.228 0.000 0.195 94 E C 2.310 178.663 176.600 -0.412 0.000 1.000 94 E CA 1.381 57.720 56.400 -0.101 0.000 0.803 94 E CB -0.437 29.239 29.700 -0.040 0.000 0.750 94 E HN 0.562 nan 8.360 nan 0.000 0.448 95 A N 1.126 123.597 122.820 -0.581 0.000 1.855 95 A HA -0.124 4.059 4.320 -0.228 0.000 0.215 95 A C 2.532 179.606 177.584 -0.849 0.000 1.191 95 A CA 1.331 52.678 52.037 -1.149 0.000 0.613 95 A CB -0.791 17.738 19.000 -0.785 0.000 0.829 95 A HN 0.286 nan 8.150 nan 0.000 0.442 96 L N -1.360 119.480 121.223 -0.638 0.000 2.056 96 L HA -0.195 4.008 4.340 -0.228 0.000 0.207 96 L C 2.731 179.039 176.870 -0.936 0.000 1.078 96 L CA 1.562 55.909 54.840 -0.821 0.000 0.749 96 L CB -0.750 40.768 42.059 -0.901 0.000 0.901 96 L HN 0.621 nan 8.230 nan 0.000 0.433 97 H N 0.335 118.914 119.070 -0.818 0.000 2.352 97 H HA -0.231 4.188 4.556 -0.228 0.000 0.299 97 H C 2.131 177.280 175.328 -0.299 0.000 1.097 97 H CA 2.151 57.837 56.048 -0.602 0.000 1.311 97 H CB 0.387 29.717 29.762 -0.720 0.000 1.377 97 H HN 0.315 nan 8.280 nan 0.000 0.504 98 E N 0.830 120.887 120.200 -0.238 0.000 2.072 98 E HA -0.075 4.138 4.350 -0.228 0.000 0.191 98 E C 2.559 179.155 176.600 -0.006 0.000 0.985 98 E CA 1.143 57.498 56.400 -0.075 0.000 0.801 98 E CB -0.415 29.315 29.700 0.051 0.000 0.750 98 E HN 0.578 nan 8.360 nan 0.000 0.452 99 I N -0.124 120.426 120.570 -0.032 0.000 2.179 99 I HA -0.241 3.792 4.170 -0.228 0.000 0.242 99 I C 2.121 178.402 176.117 0.273 0.000 1.088 99 I CA 1.146 62.538 61.300 0.153 0.000 1.357 99 I CB -0.384 37.712 38.000 0.160 0.000 1.051 99 I HN 0.145 nan 8.210 nan 0.000 0.409 100 F N 0.972 120.888 119.950 -0.056 0.000 2.171 100 F HA -0.256 4.134 4.527 -0.228 0.000 0.300 100 F C 2.732 178.437 175.800 -0.159 0.000 1.090 100 F CA 0.873 58.819 58.000 -0.090 0.000 1.293 100 F CB -0.243 38.673 39.000 -0.141 0.000 1.013 100 F HN 0.034 nan 8.300 nan 0.000 0.486 101 K N 0.794 121.175 120.400 -0.032 0.000 2.026 101 K HA -0.144 4.039 4.320 -0.228 0.000 0.208 101 K C 1.916 178.493 176.600 -0.038 0.000 1.048 101 K CA 1.276 57.499 56.287 -0.106 0.000 0.929 101 K CB -0.225 32.161 32.500 -0.190 0.000 0.713 101 K HN 0.038 nan 8.250 nan 0.000 0.439 102 V N 0.820 120.745 119.914 0.018 0.000 2.295 102 V HA -0.231 3.752 4.120 -0.228 0.000 0.246 102 V C 2.339 178.448 176.094 0.025 0.000 1.049 102 V CA 1.547 63.872 62.300 0.042 0.000 1.024 102 V CB -0.167 31.713 31.823 0.095 0.000 0.648 102 V HN 0.170 nan 8.190 nan 0.000 0.447 103 V N -0.271 119.667 119.914 0.040 0.000 2.343 103 V HA -0.257 3.726 4.120 -0.228 0.000 0.247 103 V C 2.596 178.560 176.094 -0.216 0.000 1.051 103 V CA 2.038 64.327 62.300 -0.018 0.000 1.036 103 V CB -0.772 31.021 31.823 -0.049 0.000 0.654 103 V HN 0.466 nan 8.190 nan 0.000 0.451 104 R N -0.129 120.257 120.500 -0.191 0.000 2.083 104 R HA -0.192 4.011 4.340 -0.228 0.000 0.237 104 R C 2.517 178.685 176.300 -0.220 0.000 1.137 104 R CA 1.482 57.449 56.100 -0.222 0.000 0.951 104 R CB -0.406 29.798 30.300 -0.160 0.000 0.851 104 R HN 0.309 nan 8.270 nan 0.000 0.434 105 K N 0.411 120.718 120.400 -0.154 0.000 2.009 105 K HA -0.119 4.064 4.320 -0.228 0.000 0.210 105 K C 2.066 178.555 176.600 -0.184 0.000 1.049 105 K CA 1.925 58.137 56.287 -0.125 0.000 0.929 105 K CB -0.730 31.734 32.500 -0.061 0.000 0.714 105 K HN 0.292 nan 8.250 nan 0.000 0.440 106 G N 1.537 110.195 108.800 -0.237 0.000 2.440 106 G HA2 -0.232 3.592 3.960 -0.228 0.000 0.218 106 G HA3 -0.232 3.592 3.960 -0.228 0.000 0.218 106 G C 1.806 176.230 174.900 -0.794 0.000 1.154 106 G CA 0.960 45.835 45.100 -0.375 0.000 0.767 106 G HN 0.336 nan 8.290 nan 0.000 0.552 107 I N -0.006 120.020 120.570 -0.907 0.000 2.208 107 I HA -0.163 3.870 4.170 -0.228 0.000 0.245 107 I C 2.820 178.735 176.117 -0.337 0.000 1.097 107 I CA 1.380 62.256 61.300 -0.706 0.000 1.363 107 I CB -0.124 37.579 38.000 -0.494 0.000 1.051 107 I HN 0.104 nan 8.210 nan 0.000 0.413 108 K N 0.657 120.909 120.400 -0.247 0.000 2.103 108 K HA 0.000 4.184 4.320 -0.228 0.000 0.204 108 K C 2.151 178.692 176.600 -0.099 0.000 1.052 108 K CA 1.186 57.389 56.287 -0.140 0.000 0.945 108 K CB -0.185 32.248 32.500 -0.111 0.000 0.722 108 K HN 0.267 nan 8.250 nan 0.000 0.443 109 A N 0.545 123.303 122.820 -0.104 0.000 2.015 109 A HA -0.120 4.063 4.320 -0.228 0.000 0.219 109 A C 1.933 179.507 177.584 -0.017 0.000 1.163 109 A CA 1.921 53.930 52.037 -0.047 0.000 0.646 109 A CB -0.353 18.629 19.000 -0.030 0.000 0.806 109 A HN 0.354 nan 8.150 nan 0.000 0.448 110 S N -2.689 112.993 115.700 -0.030 0.000 2.523 110 S HA 0.419 4.752 4.470 -0.228 0.000 0.217 110 S C 1.196 175.817 174.600 0.035 0.000 0.996 110 S CA 0.973 59.198 58.200 0.041 0.000 0.921 110 S CB -0.027 63.258 63.200 0.141 0.000 0.829 110 S HN 1.896 nan 8.310 nan 0.000 0.495 111 G N 0.746 109.540 108.800 -0.010 0.000 2.212 111 G HA2 -0.227 3.596 3.960 -0.228 0.000 0.255 111 G HA3 -0.227 3.596 3.960 -0.228 0.000 0.255 111 G C 0.152 175.065 174.900 0.021 0.000 1.062 111 G CA -0.123 44.978 45.100 0.002 0.000 0.815 111 G HN 0.624 nan 8.290 nan 0.000 0.497 112 C N 0.022 119.323 119.300 0.001 0.000 2.328 112 C HA 0.646 4.969 4.460 -0.228 0.000 0.378 112 C C 1.673 176.653 174.990 -0.016 0.000 1.249 112 C CA -0.063 58.979 59.018 0.040 0.000 2.204 112 C CB 1.314 29.111 27.740 0.095 0.000 2.218 112 C HN 0.706 nan 8.230 nan 0.000 0.564 113 N N 0.501 119.204 118.700 0.005 0.000 2.197 113 N HA 0.076 4.679 4.740 -0.228 0.000 0.201 113 N C 0.041 175.470 175.510 -0.135 0.000 1.148 113 N CA -0.018 53.004 53.050 -0.047 0.000 0.883 113 N CB 0.789 39.280 38.487 0.006 0.000 1.012 113 N HN 0.856 nan 8.380 nan 0.000 0.507 114 R N -0.689 119.701 120.500 -0.184 0.000 2.829 114 R HA 0.590 4.793 4.340 -0.228 0.000 0.283 114 R C -2.071 174.021 176.300 -0.346 0.000 1.013 114 R CA -0.643 55.263 56.100 -0.324 0.000 0.848 114 R CB 0.384 30.430 30.300 -0.424 0.000 1.291 114 R HN -0.076 nan 8.270 nan 0.000 0.496 115 A N 1.234 123.774 122.820 -0.467 0.000 2.320 115 A HA 0.805 4.988 4.320 -0.228 0.000 0.334 115 A C -0.766 176.548 177.584 -0.449 0.000 1.147 115 A CA -0.927 50.829 52.037 -0.468 0.000 0.820 115 A CB 1.192 19.685 19.000 -0.846 0.000 1.218 115 A HN 0.661 nan 8.150 nan 0.000 0.482 116 I N 1.643 122.038 120.570 -0.292 0.000 2.533 116 I HA 0.418 4.451 4.170 -0.228 0.000 0.290 116 I C -0.395 175.680 176.117 -0.069 0.000 1.056 116 I CA -0.923 60.236 61.300 -0.236 0.000 1.057 116 I CB 1.669 39.341 38.000 -0.547 0.000 1.240 116 I HN 0.869 nan 8.210 nan 0.000 0.423 117 M N 7.976 127.622 119.600 0.076 0.000 2.217 117 M HA 0.299 4.642 4.480 -0.228 0.000 0.352 117 M C -1.484 174.746 176.300 -0.117 0.000 1.376 117 M CA -0.123 55.207 55.300 0.049 0.000 1.107 117 M CB 0.709 33.315 32.600 0.009 0.000 1.723 117 M HN 0.400 nan 8.290 nan 0.000 0.461 118 V N 5.923 125.753 119.914 -0.139 0.000 2.383 118 V HA 0.818 4.801 4.120 -0.228 0.000 0.275 118 V C 0.058 176.099 176.094 -0.089 0.000 1.036 118 V CA -0.256 61.910 62.300 -0.223 0.000 0.889 118 V CB 0.417 31.933 31.823 -0.513 0.000 0.985 118 V HN 0.980 nan 8.190 nan 0.000 0.459 119 A N 3.530 126.334 122.820 -0.027 0.000 2.610 119 A HA 0.669 4.852 4.320 -0.228 0.000 0.291 119 A C -1.390 176.251 177.584 0.095 0.000 1.086 119 A CA -0.721 51.351 52.037 0.059 0.000 0.677 119 A CB 1.200 20.249 19.000 0.082 0.000 1.278 119 A HN 0.877 nan 8.150 nan 0.000 0.414 120 H N 1.952 121.055 119.070 0.055 0.000 2.705 120 H HA 0.430 4.848 4.556 -0.230 0.000 0.291 120 H C -0.013 175.348 175.328 0.055 0.000 1.085 120 H CA 0.622 56.697 56.048 0.046 0.000 1.357 120 H CB 0.125 29.907 29.762 0.034 0.000 1.419 120 H HN 0.611 nan 8.280 nan 0.000 0.462 121 N N 3.240 121.822 118.700 -0.197 0.000 2.708 121 N HA -0.202 4.401 4.740 -0.228 0.000 0.255 121 N C 0.862 176.422 175.510 0.083 0.000 1.046 121 N CA 0.731 53.750 53.050 -0.052 0.000 0.715 121 N CB -1.248 37.236 38.487 -0.007 0.000 0.895 121 N HN 0.777 nan 8.380 nan 0.000 0.545 122 A N 0.715 123.567 122.820 0.052 0.000 1.986 122 A HA -0.251 3.932 4.320 -0.228 0.000 0.220 122 A C 2.077 179.753 177.584 0.152 0.000 1.171 122 A CA 1.903 53.994 52.037 0.092 0.000 0.640 122 A CB -0.379 18.633 19.000 0.020 0.000 0.811 122 A HN 0.714 nan 8.150 nan 0.000 0.451 123 N N -1.348 117.432 118.700 0.133 0.000 2.137 123 N HA -0.235 4.368 4.740 -0.228 0.000 0.190 123 N C 1.672 177.336 175.510 0.258 0.000 1.017 123 N CA 1.838 54.987 53.050 0.165 0.000 0.859 123 N CB -0.279 38.283 38.487 0.124 0.000 1.002 123 N HN 0.483 nan 8.380 nan 0.000 0.428 124 F N 1.942 121.994 119.950 0.170 0.000 2.046 124 F HA -0.200 4.190 4.527 -0.228 0.000 0.297 124 F C 1.737 177.741 175.800 0.341 0.000 1.123 124 F CA 2.250 60.412 58.000 0.270 0.000 1.199 124 F CB -0.560 38.587 39.000 0.245 0.000 0.972 124 F HN 0.085 nan 8.300 nan 0.000 0.474 125 D N -1.687 118.938 120.400 0.376 0.000 2.144 125 D HA -0.210 4.293 4.640 -0.228 0.000 0.200 125 D C 2.258 178.629 176.300 0.118 0.000 0.978 125 D CA 1.446 55.574 54.000 0.213 0.000 0.833 125 D CB -0.488 40.433 40.800 0.203 0.000 0.961 125 D HN 0.417 nan 8.370 nan 0.000 0.470 126 H N 0.602 119.689 119.070 0.028 0.000 2.353 126 H HA -0.123 4.296 4.556 -0.227 0.000 0.300 126 H C 2.021 177.323 175.328 -0.044 0.000 1.090 126 H CA 1.831 57.854 56.048 -0.042 0.000 1.327 126 H CB 0.184 29.930 29.762 -0.027 0.000 1.383 126 H HN 0.210 nan 8.280 nan 0.000 0.508 127 S N -0.065 115.651 115.700 0.026 0.000 2.356 127 S HA -0.149 4.184 4.470 -0.228 0.000 0.223 127 S C 2.159 176.605 174.600 -0.257 0.000 1.032 127 S CA 1.154 59.276 58.200 -0.129 0.000 1.005 127 S CB -1.082 62.025 63.200 -0.156 0.000 0.867 127 S HN 0.293 nan 8.310 nan 0.000 0.449 128 F N 1.356 121.158 119.950 -0.247 0.000 2.146 128 F HA 0.132 4.522 4.527 -0.229 0.000 0.298 128 F C 2.723 178.406 175.800 -0.195 0.000 1.096 128 F CA 1.524 59.384 58.000 -0.234 0.000 1.275 128 F CB -0.396 38.437 39.000 -0.277 0.000 1.008 128 F HN 0.201 nan 8.300 nan 0.000 0.480 129 M N -0.718 118.863 119.600 -0.031 0.000 2.132 129 M HA -0.211 4.132 4.480 -0.228 0.000 0.263 129 M C 2.015 178.232 176.300 -0.138 0.000 1.065 129 M CA 1.454 56.693 55.300 -0.102 0.000 1.122 129 M CB -0.030 32.461 32.600 -0.181 0.000 1.365 129 M HN 0.080 nan 8.290 nan 0.000 0.411 130 M N -0.228 119.232 119.600 -0.234 0.000 2.254 130 M HA -0.049 4.294 4.480 -0.228 0.000 0.265 130 M C 2.322 178.530 176.300 -0.153 0.000 1.066 130 M CA 1.495 56.669 55.300 -0.210 0.000 1.123 130 M CB -1.492 30.921 32.600 -0.312 0.000 1.388 130 M HN 0.405 nan 8.290 nan 0.000 0.425 131 A N 0.065 122.773 122.820 -0.187 0.000 1.929 131 A HA 0.133 4.316 4.320 -0.228 0.000 0.216 131 A C 2.405 179.866 177.584 -0.204 0.000 1.176 131 A CA 1.664 53.574 52.037 -0.212 0.000 0.628 131 A CB -0.704 18.120 19.000 -0.294 0.000 0.816 131 A HN 0.438 nan 8.150 nan 0.000 0.444 132 A N -0.086 122.640 122.820 -0.158 0.000 1.929 132 A HA 0.247 4.431 4.320 -0.228 0.000 0.216 132 A C 2.460 179.978 177.584 -0.111 0.000 1.176 132 A CA 1.757 53.711 52.037 -0.139 0.000 0.628 132 A CB -0.905 18.047 19.000 -0.079 0.000 0.816 132 A HN 0.962 nan 8.150 nan 0.000 0.444 133 A N -0.549 122.225 122.820 -0.078 0.000 1.902 133 A HA -0.188 3.995 4.320 -0.228 0.000 0.217 133 A C 2.078 179.658 177.584 -0.007 0.000 1.181 133 A CA 1.800 53.829 52.037 -0.013 0.000 0.623 133 A CB -0.426 18.657 19.000 0.138 0.000 0.818 133 A HN 0.480 nan 8.150 nan 0.000 0.443 134 E N -0.015 120.159 120.200 -0.044 0.000 2.107 134 E HA -0.133 4.080 4.350 -0.228 0.000 0.191 134 E C 2.281 178.846 176.600 -0.059 0.000 0.982 134 E CA 0.727 57.100 56.400 -0.045 0.000 0.809 134 E CB -0.190 29.467 29.700 -0.071 0.000 0.756 134 E HN 0.607 nan 8.360 nan 0.000 0.459 135 R N -0.117 120.319 120.500 -0.107 0.000 2.081 135 R HA -0.047 4.157 4.340 -0.228 0.000 0.235 135 R C 2.030 178.306 176.300 -0.040 0.000 1.131 135 R CA 1.220 57.250 56.100 -0.117 0.000 0.960 135 R CB -0.205 29.956 30.300 -0.232 0.000 0.856 135 R HN 0.019 nan 8.270 nan 0.000 0.436 136 A N 0.499 123.315 122.820 -0.006 0.000 2.276 136 A HA 0.079 4.263 4.320 -0.228 0.000 0.212 136 A C 0.562 178.227 177.584 0.135 0.000 1.230 136 A CA 0.121 52.210 52.037 0.087 0.000 0.844 136 A CB 0.036 19.117 19.000 0.135 0.000 0.860 136 A HN 0.234 nan 8.150 nan 0.000 0.486 137 S N -1.508 114.232 115.700 0.067 0.000 3.477 137 S HA -0.172 4.161 4.470 -0.228 0.000 0.357 137 S C 0.139 174.814 174.600 0.125 0.000 1.083 137 S CA 0.701 58.945 58.200 0.074 0.000 1.042 137 S CB -1.921 61.312 63.200 0.054 0.000 0.911 137 S HN 0.558 nan 8.310 nan 0.000 0.490 138 L N 1.194 122.493 121.223 0.126 0.000 2.462 138 L HA 0.160 4.363 4.340 -0.228 0.000 0.272 138 L C 0.781 177.745 176.870 0.157 0.000 1.166 138 L CA 0.814 55.740 54.840 0.143 0.000 0.880 138 L CB 0.315 42.421 42.059 0.079 0.000 1.142 138 L HN 0.171 nan 8.230 nan 0.000 0.473 139 K N 3.462 123.951 120.400 0.148 0.000 2.123 139 K HA 0.609 4.792 4.320 -0.228 0.000 0.248 139 K C 0.010 176.665 176.600 0.091 0.000 0.969 139 K CA -0.945 55.401 56.287 0.098 0.000 0.882 139 K CB 1.085 33.630 32.500 0.075 0.000 1.080 139 K HN 0.362 nan 8.250 nan 0.000 0.441 140 R N -0.036 120.475 120.500 0.018 0.000 3.656 140 R HA -0.175 4.028 4.340 -0.228 0.000 0.297 140 R C -0.327 175.894 176.300 -0.132 0.000 1.166 140 R CA 0.044 56.118 56.100 -0.044 0.000 0.799 140 R CB -2.027 28.263 30.300 -0.017 0.000 1.285 140 R HN 0.676 nan 8.270 nan 0.000 0.477 141 N N 2.290 120.890 118.700 -0.167 0.000 2.434 141 N HA 0.027 4.630 4.740 -0.228 0.000 0.268 141 N C -1.016 174.201 175.510 -0.488 0.000 1.256 141 N CA -1.483 51.238 53.050 -0.549 0.000 0.914 141 N CB 0.854 39.179 38.487 -0.269 0.000 1.088 141 N HN 0.088 nan 8.380 nan 0.000 0.478 142 P HA 0.068 nan 4.420 nan 0.000 0.249 142 P C -0.259 176.721 177.300 -0.533 0.000 1.229 142 P CA 0.200 62.985 63.100 -0.525 0.000 0.788 142 P CB 0.048 31.398 31.700 -0.583 0.000 1.072 143 F N 0.412 120.121 119.950 -0.402 0.000 2.389 143 F HA 0.198 4.588 4.527 -0.229 0.000 0.337 143 F C 1.646 177.316 175.800 -0.217 0.000 1.112 143 F CA -0.558 57.282 58.000 -0.267 0.000 1.192 143 F CB 0.150 39.033 39.000 -0.195 0.000 1.185 143 F HN -0.051 nan 8.300 nan 0.000 0.552 144 H N 5.639 124.636 119.070 -0.123 0.000 2.964 144 H HA 0.025 4.445 4.556 -0.227 0.000 0.328 144 H C -1.588 173.710 175.328 -0.050 0.000 1.030 144 H CA -1.235 54.669 56.048 -0.239 0.000 1.445 144 H CB 1.355 30.866 29.762 -0.417 0.000 1.449 144 H HN 0.318 nan 8.280 nan 0.000 0.581 145 P HA -0.076 nan 4.420 nan 0.000 0.233 145 P C 0.290 177.863 177.300 0.454 0.000 1.167 145 P CA 0.918 64.132 63.100 0.190 0.000 0.770 145 P CB -0.020 31.743 31.700 0.105 0.000 0.837 146 F N -3.712 116.460 119.950 0.370 0.000 3.064 146 F HA 0.603 4.993 4.527 -0.228 0.000 0.384 146 F C 0.082 175.804 175.800 -0.131 0.000 1.083 146 F CA -1.017 57.045 58.000 0.103 0.000 1.037 146 F CB -0.462 38.611 39.000 0.121 0.000 1.322 146 F HN -0.187 nan 8.300 nan 0.000 0.535 147 A N 1.815 124.326 122.820 -0.515 0.000 2.312 147 A HA 0.816 4.999 4.320 -0.228 0.000 0.326 147 A C 0.055 177.336 177.584 -0.505 0.000 1.172 147 A CA 0.285 51.950 52.037 -0.620 0.000 0.821 147 A CB 0.436 18.726 19.000 -1.184 0.000 1.166 147 A HN 0.530 nan 8.150 nan 0.000 0.493 148 T N -1.606 112.742 114.554 -0.344 0.000 2.843 148 T HA 0.647 4.861 4.350 -0.228 0.000 0.302 148 T C -0.796 173.844 174.700 -0.100 0.000 1.232 148 T CA -0.498 61.428 62.100 -0.291 0.000 1.009 148 T CB 0.924 69.656 68.868 -0.226 0.000 1.254 148 T HN 0.359 nan 8.240 nan 0.000 0.504 149 F N 1.515 121.348 119.950 -0.195 0.000 2.309 149 F HA 0.305 4.701 4.527 -0.218 0.000 0.366 149 F C 0.414 176.111 175.800 -0.171 0.000 1.104 149 F CA -1.074 56.799 58.000 -0.211 0.000 1.179 149 F CB 0.769 39.550 39.000 -0.365 0.000 1.437 149 F HN 0.663 nan 8.300 nan 0.000 0.528 150 D N 2.176 122.619 120.400 0.072 0.000 2.317 150 D HA 0.030 4.533 4.640 -0.228 0.000 0.252 150 D C 1.270 177.563 176.300 -0.012 0.000 1.174 150 D CA -0.128 53.870 54.000 -0.003 0.000 0.866 150 D CB 1.439 42.218 40.800 -0.034 0.000 1.127 150 D HN 0.530 nan 8.370 nan 0.000 0.467 151 T N 1.264 115.815 114.554 -0.004 0.000 2.995 151 T HA -0.014 4.200 4.350 -0.228 0.000 0.269 151 T C 1.867 176.543 174.700 -0.041 0.000 1.091 151 T CA 0.606 62.751 62.100 0.075 0.000 1.128 151 T CB -0.173 68.840 68.868 0.242 0.000 0.891 151 T HN 0.337 nan 8.240 nan 0.000 0.492 152 A N 1.987 124.593 122.820 -0.357 0.000 1.877 152 A HA 0.291 4.475 4.320 -0.228 0.000 0.216 152 A C 2.808 180.312 177.584 -0.133 0.000 1.186 152 A CA 1.856 53.653 52.037 -0.400 0.000 0.620 152 A CB -1.414 17.238 19.000 -0.579 0.000 0.822 152 A HN 0.711 nan 8.150 nan 0.000 0.443 153 A N -0.599 122.159 122.820 -0.105 0.000 1.855 153 A HA 0.022 4.205 4.320 -0.228 0.000 0.215 153 A C 1.972 179.536 177.584 -0.033 0.000 1.191 153 A CA 1.625 53.630 52.037 -0.054 0.000 0.613 153 A CB -0.567 18.405 19.000 -0.046 0.000 0.829 153 A HN 0.372 nan 8.150 nan 0.000 0.442 154 L N -0.352 120.854 121.223 -0.028 0.000 2.079 154 L HA -0.161 4.042 4.340 -0.228 0.000 0.210 154 L C 2.913 179.789 176.870 0.010 0.000 1.081 154 L CA 1.968 56.794 54.840 -0.023 0.000 0.752 154 L CB -1.565 40.496 42.059 0.004 0.000 0.896 154 L HN 0.450 nan 8.230 nan 0.000 0.433 155 A N -0.703 122.137 122.820 0.033 0.000 1.968 155 A HA 0.031 4.214 4.320 -0.228 0.000 0.217 155 A C 2.443 180.049 177.584 0.036 0.000 1.169 155 A CA 1.229 53.297 52.037 0.051 0.000 0.638 155 A CB -1.005 18.048 19.000 0.088 0.000 0.812 155 A HN 0.413 nan 8.150 nan 0.000 0.446 156 G N 0.198 109.009 108.800 0.019 0.000 2.440 156 G HA2 -0.179 3.644 3.960 -0.228 0.000 0.218 156 G HA3 -0.179 3.644 3.960 -0.228 0.000 0.218 156 G C 1.495 176.411 174.900 0.027 0.000 1.154 156 G CA 1.308 46.417 45.100 0.016 0.000 0.767 156 G HN 0.491 nan 8.290 nan 0.000 0.552 157 L N 1.320 122.559 121.223 0.028 0.000 1.961 157 L HA 0.161 4.364 4.340 -0.228 0.000 0.210 157 L C 3.020 179.941 176.870 0.086 0.000 1.072 157 L CA 2.610 57.482 54.840 0.053 0.000 0.749 157 L CB -0.863 41.218 42.059 0.036 0.000 0.889 157 L HN 0.213 nan 8.230 nan 0.000 0.432 158 A N -1.242 121.631 122.820 0.088 0.000 1.929 158 A HA 0.031 4.214 4.320 -0.228 0.000 0.216 158 A C 2.005 179.634 177.584 0.076 0.000 1.176 158 A CA 1.802 53.908 52.037 0.115 0.000 0.628 158 A CB -0.456 18.613 19.000 0.115 0.000 0.816 158 A HN 0.518 nan 8.150 nan 0.000 0.444 159 L N -2.322 118.934 121.223 0.054 0.000 2.966 159 L HA 0.324 4.527 4.340 -0.228 0.000 0.262 159 L C 1.383 178.270 176.870 0.028 0.000 1.165 159 L CA 0.337 55.200 54.840 0.038 0.000 0.978 159 L CB 0.299 42.377 42.059 0.032 0.000 1.337 159 L HN 0.477 nan 8.230 nan 0.000 0.563 160 G N 0.783 109.601 108.800 0.030 0.000 2.203 160 G HA2 -0.229 3.595 3.960 -0.228 0.000 0.263 160 G HA3 -0.229 3.595 3.960 -0.228 0.000 0.263 160 G C 0.058 174.967 174.900 0.015 0.000 1.012 160 G CA 0.202 45.315 45.100 0.021 0.000 0.749 160 G HN 0.357 nan 8.290 nan 0.000 0.512 161 Q N -0.895 118.916 119.800 0.018 0.000 2.347 161 Q HA 0.581 4.784 4.340 -0.228 0.000 0.271 161 Q C 0.943 176.962 176.000 0.032 0.000 1.064 161 Q CA 0.068 55.880 55.803 0.015 0.000 0.800 161 Q CB 1.718 30.456 28.738 0.001 0.000 1.304 161 Q HN 0.502 nan 8.270 nan 0.000 0.438 162 T N -3.306 111.269 114.554 0.034 0.000 2.990 162 T HA 0.181 4.394 4.350 -0.228 0.000 0.250 162 T C 0.802 175.598 174.700 0.159 0.000 1.041 162 T CA 0.075 62.206 62.100 0.052 0.000 1.010 162 T CB 0.314 69.185 68.868 0.005 0.000 1.003 162 T HN 0.230 nan 8.240 nan 0.000 0.499 163 V N 3.833 123.802 119.914 0.091 0.000 2.488 163 V HA 0.229 4.212 4.120 -0.228 0.000 0.277 163 V C 1.644 177.670 176.094 -0.114 0.000 1.046 163 V CA -0.607 61.726 62.300 0.054 0.000 0.986 163 V CB 0.818 32.627 31.823 -0.024 0.000 0.989 163 V HN 0.317 nan 8.190 nan 0.000 0.475 164 L N 5.813 126.801 121.223 -0.390 0.000 2.010 164 L HA -0.231 3.972 4.340 -0.228 0.000 0.219 164 L C 2.636 179.044 176.870 -0.769 0.000 1.077 164 L CA 2.854 57.208 54.840 -0.810 0.000 0.773 164 L CB -0.689 40.801 42.059 -0.948 0.000 0.892 164 L HN 0.905 nan 8.230 nan 0.000 0.436 165 S N -1.110 114.058 115.700 -0.886 0.000 2.353 165 S HA -0.273 4.060 4.470 -0.228 0.000 0.222 165 S C 2.043 176.286 174.600 -0.595 0.000 1.035 165 S CA 1.549 59.000 58.200 -1.248 0.000 1.025 165 S CB -0.681 62.128 63.200 -0.653 0.000 0.902 165 S HN 0.550 nan 8.310 nan 0.000 0.440 166 K N 1.725 121.935 120.400 -0.315 0.000 2.097 166 K HA 0.195 4.378 4.320 -0.228 0.000 0.205 166 K C 2.507 179.029 176.600 -0.130 0.000 1.050 166 K CA 1.040 57.232 56.287 -0.159 0.000 0.938 166 K CB -0.553 31.893 32.500 -0.090 0.000 0.718 166 K HN 0.504 nan 8.250 nan 0.000 0.442 167 A N 0.731 123.463 122.820 -0.146 0.000 1.902 167 A HA -0.186 3.997 4.320 -0.228 0.000 0.217 167 A C 2.327 179.862 177.584 -0.081 0.000 1.181 167 A CA 1.462 53.454 52.037 -0.076 0.000 0.623 167 A CB -1.008 17.979 19.000 -0.022 0.000 0.818 167 A HN 0.412 nan 8.150 nan 0.000 0.443 168 C N -0.917 118.285 119.300 -0.164 0.000 2.436 168 C HA -0.142 4.181 4.460 -0.228 0.000 0.277 168 C C 2.946 177.924 174.990 -0.020 0.000 1.241 168 C CA 1.287 60.257 59.018 -0.080 0.000 1.721 168 C CB -1.452 26.229 27.740 -0.099 0.000 2.043 168 C HN 0.699 nan 8.230 nan 0.000 0.472 169 Q N -0.042 119.732 119.800 -0.044 0.000 2.084 169 Q HA -0.174 4.029 4.340 -0.228 0.000 0.202 169 Q C 2.153 178.154 176.000 0.002 0.000 0.978 169 Q CA 2.064 57.871 55.803 0.005 0.000 0.844 169 Q CB -0.458 28.281 28.738 0.001 0.000 0.898 169 Q HN 0.647 nan 8.270 nan 0.000 0.426 170 T N 0.689 115.235 114.554 -0.014 0.000 2.833 170 T HA -0.112 4.101 4.350 -0.228 0.000 0.269 170 T C 1.727 176.431 174.700 0.007 0.000 1.054 170 T CA 1.150 63.248 62.100 -0.003 0.000 1.135 170 T CB -0.162 68.703 68.868 -0.006 0.000 0.869 170 T HN 0.378 nan 8.240 nan 0.000 0.466 171 A N 0.266 123.091 122.820 0.009 0.000 2.206 171 A HA 0.498 4.681 4.320 -0.228 0.000 0.211 171 A C 1.946 179.542 177.584 0.020 0.000 1.158 171 A CA 0.899 52.947 52.037 0.018 0.000 0.761 171 A CB -0.623 18.392 19.000 0.025 0.000 0.801 171 A HN 0.721 nan 8.150 nan 0.000 0.473 172 G N -1.814 106.999 108.800 0.022 0.000 2.141 172 G HA2 -0.228 3.595 3.960 -0.228 0.000 0.231 172 G HA3 -0.228 3.595 3.960 -0.228 0.000 0.231 172 G C 0.138 175.060 174.900 0.037 0.000 0.984 172 G CA 0.308 45.422 45.100 0.024 0.000 0.660 172 G HN 0.390 nan 8.290 nan 0.000 0.525 173 M N 0.793 120.425 119.600 0.053 0.000 2.283 173 M HA 0.368 4.712 4.480 -0.228 0.000 0.314 173 M C -0.183 176.180 176.300 0.105 0.000 1.153 173 M CA -0.464 54.884 55.300 0.080 0.000 1.084 173 M CB 0.497 33.160 32.600 0.105 0.000 1.468 173 M HN -0.024 nan 8.290 nan 0.000 0.474 174 D N 1.635 122.100 120.400 0.108 0.000 2.317 174 D HA 0.302 4.806 4.640 -0.228 0.000 0.252 174 D C -1.524 174.888 176.300 0.186 0.000 1.174 174 D CA 0.509 54.575 54.000 0.110 0.000 0.866 174 D CB 0.736 41.571 40.800 0.057 0.000 1.127 174 D HN 0.338 nan 8.370 nan 0.000 0.467 175 F N 2.049 122.017 119.950 0.029 0.000 2.730 175 F HA 0.067 4.457 4.527 -0.227 0.000 0.335 175 F C -0.691 175.143 175.800 0.057 0.000 1.212 175 F CA -0.879 57.146 58.000 0.042 0.000 1.016 175 F CB 1.415 40.403 39.000 -0.020 0.000 1.290 175 F HN 0.022 nan 8.300 nan 0.000 0.495 176 D N 3.642 124.043 120.400 0.001 0.000 2.422 176 D HA 0.156 4.659 4.640 -0.228 0.000 0.227 176 D C 0.734 177.132 176.300 0.164 0.000 1.190 176 D CA 0.291 54.326 54.000 0.058 0.000 0.905 176 D CB 1.470 42.235 40.800 -0.058 0.000 1.034 176 D HN 0.530 nan 8.370 nan 0.000 0.507 177 S N 1.466 117.323 115.700 0.261 0.000 2.419 177 S HA -0.165 4.168 4.470 -0.228 0.000 0.233 177 S C 2.014 176.709 174.600 0.158 0.000 1.016 177 S CA 1.453 59.821 58.200 0.281 0.000 0.974 177 S CB -0.104 63.215 63.200 0.198 0.000 0.786 177 S HN 0.734 nan 8.310 nan 0.000 0.492 178 T N -0.480 114.124 114.554 0.083 0.000 3.072 178 T HA 0.045 4.259 4.350 -0.228 0.000 0.266 178 T C 0.672 175.365 174.700 -0.012 0.000 1.127 178 T CA 0.397 62.514 62.100 0.030 0.000 1.107 178 T CB -0.079 68.793 68.868 0.007 0.000 0.910 178 T HN 0.133 nan 8.240 nan 0.000 0.513 179 Q N 1.129 120.910 119.800 -0.031 0.000 2.230 179 Q HA 0.669 4.872 4.340 -0.228 0.000 0.253 179 Q C -0.414 175.510 176.000 -0.126 0.000 0.919 179 Q CA -0.396 55.316 55.803 -0.151 0.000 0.908 179 Q CB 1.737 30.287 28.738 -0.313 0.000 1.245 179 Q HN 0.483 nan 8.270 nan 0.000 0.437 180 A N 3.474 126.184 122.820 -0.183 0.000 2.409 180 A HA 0.228 4.411 4.320 -0.228 0.000 0.262 180 A C -0.496 176.953 177.584 -0.224 0.000 1.113 180 A CA -0.153 51.790 52.037 -0.157 0.000 0.790 180 A CB 0.150 19.033 19.000 -0.195 0.000 1.046 180 A HN 0.634 nan 8.150 nan 0.000 0.496 181 H N 2.397 121.401 119.070 -0.111 0.000 2.595 181 H HA 0.287 4.706 4.556 -0.227 0.000 0.313 181 H C 0.452 175.795 175.328 0.026 0.000 1.023 181 H CA -0.044 55.973 56.048 -0.052 0.000 1.218 181 H CB 1.508 31.250 29.762 -0.034 0.000 1.403 181 H HN 0.860 nan 8.280 nan 0.000 0.477 182 S N 1.851 117.638 115.700 0.145 0.000 2.626 182 S HA 0.251 4.584 4.470 -0.228 0.000 0.257 182 S C 1.671 176.339 174.600 0.114 0.000 1.288 182 S CA -0.244 58.030 58.200 0.124 0.000 0.980 182 S CB 1.208 64.479 63.200 0.118 0.000 0.975 182 S HN 0.686 nan 8.310 nan 0.000 0.577 183 A N 0.440 123.286 122.820 0.044 0.000 1.892 183 A HA -0.102 4.081 4.320 -0.228 0.000 0.218 183 A C 2.112 179.667 177.584 -0.049 0.000 1.188 183 A CA 1.879 53.927 52.037 0.018 0.000 0.631 183 A CB -1.270 17.731 19.000 0.002 0.000 0.822 183 A HN 0.951 nan 8.150 nan 0.000 0.447 184 L N -1.348 119.746 121.223 -0.216 0.000 2.013 184 L HA -0.205 3.998 4.340 -0.228 0.000 0.212 184 L C 2.305 178.953 176.870 -0.370 0.000 1.073 184 L CA 2.207 56.786 54.840 -0.436 0.000 0.753 184 L CB -0.933 40.580 42.059 -0.910 0.000 0.890 184 L HN 0.499 nan 8.230 nan 0.000 0.432 185 Y N -1.050 119.218 120.300 -0.053 0.000 2.314 185 Y HA -0.067 4.345 4.550 -0.229 0.000 0.294 185 Y C 2.450 178.402 175.900 0.088 0.000 1.119 185 Y CA 0.965 59.068 58.100 0.006 0.000 1.179 185 Y CB -0.606 37.836 38.460 -0.030 0.000 1.025 185 Y HN 0.186 nan 8.280 nan 0.000 0.541 186 D N -0.422 120.121 120.400 0.240 0.000 2.149 186 D HA -0.142 4.361 4.640 -0.228 0.000 0.198 186 D C 2.021 178.401 176.300 0.133 0.000 0.990 186 D CA 1.775 55.886 54.000 0.185 0.000 0.839 186 D CB -0.267 40.633 40.800 0.167 0.000 0.948 186 D HN 0.249 nan 8.370 nan 0.000 0.460 187 T N 0.393 115.000 114.554 0.087 0.000 2.746 187 T HA -0.139 4.074 4.350 -0.228 0.000 0.267 187 T C 1.719 176.463 174.700 0.074 0.000 1.039 187 T CA 0.935 63.076 62.100 0.067 0.000 1.142 187 T CB -0.028 68.859 68.868 0.031 0.000 0.866 187 T HN 0.157 nan 8.240 nan 0.000 0.444 188 E N 1.056 121.293 120.200 0.061 0.000 2.072 188 E HA -0.126 4.087 4.350 -0.228 0.000 0.191 188 E C 2.482 179.153 176.600 0.118 0.000 0.985 188 E CA 0.805 57.249 56.400 0.074 0.000 0.801 188 E CB 0.014 29.745 29.700 0.052 0.000 0.750 188 E HN 0.217 nan 8.360 nan 0.000 0.452 189 R N -0.075 120.517 120.500 0.154 0.000 2.081 189 R HA -0.072 4.131 4.340 -0.228 0.000 0.235 189 R C 2.411 178.808 176.300 0.163 0.000 1.131 189 R CA 1.588 57.802 56.100 0.190 0.000 0.960 189 R CB -1.241 29.233 30.300 0.290 0.000 0.856 189 R HN 0.218 nan 8.270 nan 0.000 0.436 190 T N 1.370 116.010 114.554 0.143 0.000 2.746 190 T HA -0.111 4.102 4.350 -0.228 0.000 0.267 190 T C 1.935 176.735 174.700 0.167 0.000 1.039 190 T CA 1.543 63.726 62.100 0.137 0.000 1.142 190 T CB -0.236 68.707 68.868 0.126 0.000 0.866 190 T HN 0.376 nan 8.240 nan 0.000 0.444 191 A N 0.938 123.846 122.820 0.147 0.000 1.902 191 A HA -0.030 4.153 4.320 -0.228 0.000 0.217 191 A C 2.593 180.295 177.584 0.197 0.000 1.181 191 A CA 1.262 53.401 52.037 0.171 0.000 0.623 191 A CB -0.977 18.096 19.000 0.122 0.000 0.818 191 A HN 0.354 nan 8.150 nan 0.000 0.443 192 V N -0.240 119.765 119.914 0.152 0.000 2.343 192 V HA -0.224 3.759 4.120 -0.228 0.000 0.247 192 V C 2.485 178.657 176.094 0.130 0.000 1.051 192 V CA 1.907 64.285 62.300 0.129 0.000 1.036 192 V CB -0.791 31.098 31.823 0.110 0.000 0.654 192 V HN 0.597 nan 8.190 nan 0.000 0.451 193 L N -0.206 121.102 121.223 0.142 0.000 1.989 193 L HA -0.199 4.004 4.340 -0.228 0.000 0.211 193 L C 2.200 179.161 176.870 0.152 0.000 1.071 193 L CA 2.231 57.148 54.840 0.128 0.000 0.749 193 L CB -0.912 41.221 42.059 0.123 0.000 0.890 193 L HN 0.343 nan 8.230 nan 0.000 0.431 194 F N -0.162 119.824 119.950 0.060 0.000 2.069 194 F HA -0.299 4.098 4.527 -0.217 0.000 0.298 194 F C 2.551 178.385 175.800 0.058 0.000 1.113 194 F CA 1.958 59.986 58.000 0.045 0.000 1.214 194 F CB -0.980 38.046 39.000 0.044 0.000 0.978 194 F HN 0.228 nan 8.300 nan 0.000 0.474 195 C N 0.642 119.974 119.300 0.054 0.000 2.398 195 C HA -0.214 4.109 4.460 -0.228 0.000 0.276 195 C C 2.833 177.797 174.990 -0.042 0.000 1.222 195 C CA 1.474 60.479 59.018 -0.020 0.000 1.746 195 C CB -1.190 26.610 27.740 0.100 0.000 2.039 195 C HN 0.573 nan 8.230 nan 0.000 0.470 196 E N 0.914 121.117 120.200 0.005 0.000 2.058 196 E HA -0.166 4.047 4.350 -0.228 0.000 0.194 196 E C 1.966 178.569 176.600 0.004 0.000 0.997 196 E CA 1.465 57.874 56.400 0.015 0.000 0.801 196 E CB -0.352 29.366 29.700 0.031 0.000 0.746 196 E HN 0.653 nan 8.360 nan 0.000 0.450 197 I N 0.292 120.839 120.570 -0.038 0.000 2.142 197 I HA -0.281 3.753 4.170 -0.228 0.000 0.240 197 I C 2.591 178.680 176.117 -0.046 0.000 1.078 197 I CA 0.909 62.189 61.300 -0.033 0.000 1.343 197 I CB -0.350 37.609 38.000 -0.068 0.000 1.046 197 I HN -0.023 nan 8.210 nan 0.000 0.405 198 V N 1.211 120.988 119.914 -0.229 0.000 2.287 198 V HA -0.283 3.700 4.120 -0.228 0.000 0.248 198 V C 2.170 178.288 176.094 0.040 0.000 1.053 198 V CA 2.032 64.210 62.300 -0.202 0.000 1.027 198 V CB -0.896 30.689 31.823 -0.396 0.000 0.646 198 V HN 0.444 nan 8.190 nan 0.000 0.447 199 N N 0.000 118.753 118.700 0.089 0.000 2.120 199 N HA -0.154 4.450 4.740 -0.228 0.000 0.188 199 N C 1.978 177.670 175.510 0.303 0.000 1.024 199 N CA 1.284 54.505 53.050 0.285 0.000 0.852 199 N CB -0.464 38.178 38.487 0.258 0.000 1.003 199 N HN 0.392 nan 8.380 nan 0.000 0.424 200 R N -0.189 120.421 120.500 0.183 0.000 2.092 200 R HA -0.123 4.080 4.340 -0.228 0.000 0.231 200 R C 2.088 178.504 176.300 0.193 0.000 1.119 200 R CA 0.752 56.945 56.100 0.155 0.000 0.970 200 R CB -0.348 30.011 30.300 0.099 0.000 0.864 200 R HN 0.403 nan 8.270 nan 0.000 0.440 201 W N 2.241 123.568 121.300 0.045 0.000 2.335 201 W HA -0.271 4.404 4.660 0.027 0.000 0.311 201 W C 1.863 178.440 176.519 0.097 0.000 1.213 201 W CA 1.886 59.260 57.345 0.048 0.000 1.274 201 W CB -0.233 29.230 29.460 0.005 0.000 1.148 201 W HN 0.089 nan 8.180 nan 0.000 0.498 202 K N 0.624 121.238 120.400 0.357 0.000 2.026 202 K HA -0.270 3.913 4.320 -0.228 0.000 0.208 202 K C 2.236 178.965 176.600 0.216 0.000 1.048 202 K CA 1.819 58.266 56.287 0.267 0.000 0.929 202 K CB -0.448 32.157 32.500 0.174 0.000 0.713 202 K HN -0.134 nan 8.250 nan 0.000 0.439 203 R N 1.002 121.700 120.500 0.330 0.000 2.119 203 R HA -0.087 4.116 4.340 -0.228 0.000 0.246 203 R C 1.919 178.285 176.300 0.110 0.000 1.146 203 R CA 1.659 57.931 56.100 0.286 0.000 0.962 203 R CB -0.480 29.936 30.300 0.193 0.000 0.863 203 R HN 0.320 nan 8.270 nan 0.000 0.442 204 L N -0.946 120.287 121.223 0.017 0.000 2.599 204 L HA 0.212 4.415 4.340 -0.228 0.000 0.230 204 L C 0.967 177.764 176.870 -0.120 0.000 1.141 204 L CA 0.516 55.311 54.840 -0.075 0.000 0.877 204 L CB 0.117 42.088 42.059 -0.148 0.000 1.009 204 L HN 0.675 nan 8.230 nan 0.000 0.447 205 G N -0.655 108.095 108.800 -0.082 0.000 2.141 205 G HA2 -0.246 3.577 3.960 -0.228 0.000 0.231 205 G HA3 -0.246 3.577 3.960 -0.228 0.000 0.231 205 G C 0.864 175.682 174.900 -0.137 0.000 0.984 205 G CA 0.104 45.153 45.100 -0.084 0.000 0.660 205 G HN 0.438 nan 8.290 nan 0.000 0.525 206 G N -1.082 107.555 108.800 -0.271 0.000 2.421 206 G HA2 0.183 4.006 3.960 -0.228 0.000 0.217 206 G HA3 0.183 4.006 3.960 -0.228 0.000 0.217 206 G C 0.678 175.746 174.900 0.279 0.000 1.143 206 G CA 1.089 45.982 45.100 -0.344 0.000 0.784 206 G HN 0.627 nan 8.290 nan 0.000 0.541 207 W N 0.561 121.928 121.300 0.111 0.000 3.022 207 W HA 0.471 4.980 4.660 -0.253 0.000 0.335 207 W C -2.697 173.808 176.519 -0.023 0.000 1.133 207 W CA -2.270 55.136 57.345 0.102 0.000 1.219 207 W CB 1.942 31.490 29.460 0.147 0.000 1.409 207 W HN -0.105 nan 8.180 nan 0.000 0.507 208 P HA 0.033 nan 4.420 nan 0.000 0.271 208 P C 0.970 177.886 177.300 -0.639 0.000 1.244 208 P CA 0.194 62.642 63.100 -1.087 0.000 0.793 208 P CB 0.842 32.129 31.700 -0.689 0.000 0.984 209 L N 0.172 120.935 121.223 -0.767 0.000 2.633 209 L HA -0.099 4.104 4.340 -0.228 0.000 0.235 209 L C 1.728 178.458 176.870 -0.233 0.000 1.163 209 L CA 1.346 55.972 54.840 -0.356 0.000 0.859 209 L CB -0.720 41.147 42.059 -0.320 0.000 0.973 209 L HN 0.433 nan 8.230 nan 0.000 0.451 210 S N -1.663 113.882 115.700 -0.260 0.000 2.512 210 S HA 0.173 4.506 4.470 -0.228 0.000 0.216 210 S C 2.044 176.562 174.600 -0.138 0.000 1.006 210 S CA 0.250 58.348 58.200 -0.169 0.000 0.915 210 S CB 0.354 63.457 63.200 -0.161 0.000 0.824 210 S HN 0.223 nan 8.310 nan 0.000 0.497 211 A N 2.334 125.060 122.820 -0.157 0.000 1.917 211 A HA 0.147 4.330 4.320 -0.228 0.000 0.219 211 A C 2.442 179.977 177.584 -0.082 0.000 1.182 211 A CA 1.847 53.817 52.037 -0.112 0.000 0.633 211 A CB -1.487 17.451 19.000 -0.104 0.000 0.819 211 A HN 1.011 nan 8.150 nan 0.000 0.448 212 A N -1.419 121.351 122.820 -0.083 0.000 2.172 212 A HA 0.004 4.187 4.320 -0.228 0.000 0.216 212 A C 1.678 179.227 177.584 -0.059 0.000 1.154 212 A CA 1.884 53.879 52.037 -0.070 0.000 0.701 212 A CB -0.202 18.754 19.000 -0.073 0.000 0.789 212 A HN 0.436 nan 8.150 nan 0.000 0.465 213 E N -0.169 119.994 120.200 -0.062 0.000 2.693 213 E HA 0.158 4.372 4.350 -0.228 0.000 0.214 213 E C 0.023 176.593 176.600 -0.050 0.000 0.990 213 E CA -0.117 56.252 56.400 -0.052 0.000 1.047 213 E CB 0.175 29.843 29.700 -0.052 0.000 1.039 213 E HN 0.482 nan 8.360 nan 0.000 0.475 214 E N 0.000 120.168 120.200 -0.053 0.000 2.725 214 E HA 0.000 4.213 4.350 -0.228 0.000 0.291 214 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 214 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440