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 1qyn_1_C DATA FIRST_RESID 9 DATA SEQUENCE MTFQIQRIYT KDISFEAPNA PHVFQKDWQP EVKLDLDTAS SQLADDVYEV DATA SEQUENCE VLRVTVTASL GEETAFLCEV QQGGIFSIAG IEGTQMAHCL GAYCPNILFP DATA SEQUENCE YARECITSMV SRGTFPQLNL APVNFDALFM NY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.338 176.300 0.063 0.000 1.140 9 M CA 0.000 55.311 55.300 0.019 0.000 0.988 9 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 10 T N 4.678 119.286 114.554 0.090 0.000 2.929 10 T HA 0.465 4.815 4.350 -0.000 0.000 0.331 10 T C -1.102 173.700 174.700 0.171 0.000 1.120 10 T CA -0.109 62.058 62.100 0.112 0.000 0.973 10 T CB -0.137 68.777 68.868 0.076 0.000 1.036 10 T HN 0.391 nan 8.240 nan 0.000 0.502 11 F N 2.967 122.944 119.950 0.045 0.000 2.450 11 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 11 F C 0.063 175.937 175.800 0.124 0.000 1.093 11 F CA -0.621 57.431 58.000 0.087 0.000 1.003 11 F CB 1.348 40.391 39.000 0.072 0.000 1.151 11 F HN 0.383 nan 8.300 nan 0.000 0.474 12 Q N 6.475 126.107 119.800 -0.281 0.000 2.313 12 Q HA 0.366 4.706 4.340 -0.000 0.000 0.255 12 Q C -1.772 174.115 176.000 -0.187 0.000 0.944 12 Q CA -0.554 55.197 55.803 -0.087 0.000 0.881 12 Q CB 1.516 30.240 28.738 -0.023 0.000 1.375 12 Q HN 0.740 nan 8.270 nan 0.000 0.422 13 I N 4.430 124.984 120.570 -0.028 0.000 2.452 13 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 13 I C 1.087 177.106 176.117 -0.164 0.000 1.079 13 I CA 0.120 61.362 61.300 -0.097 0.000 1.387 13 I CB 1.063 39.090 38.000 0.044 0.000 1.404 13 I HN 0.702 nan 8.210 nan 0.000 0.522 14 Q N 5.693 125.330 119.800 -0.272 0.000 2.373 14 Q HA 0.239 4.579 4.340 -0.000 0.000 0.210 14 Q C 0.561 176.461 176.000 -0.168 0.000 0.913 14 Q CA 0.500 56.195 55.803 -0.180 0.000 0.911 14 Q CB 0.993 29.637 28.738 -0.158 0.000 1.040 14 Q HN 0.590 nan 8.270 nan 0.000 0.521 15 R N -0.412 119.946 120.500 -0.236 0.000 2.833 15 R HA 0.395 4.734 4.340 -0.000 0.000 0.259 15 R C -2.000 174.212 176.300 -0.145 0.000 1.047 15 R CA -0.240 55.788 56.100 -0.119 0.000 0.916 15 R CB 1.033 31.301 30.300 -0.052 0.000 1.259 15 R HN -0.001 nan 8.270 nan 0.000 0.482 16 I N 4.380 124.893 120.570 -0.094 0.000 2.533 16 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 16 I C -1.392 174.664 176.117 -0.102 0.000 1.056 16 I CA -0.787 60.331 61.300 -0.304 0.000 1.057 16 I CB 1.941 39.580 38.000 -0.602 0.000 1.240 16 I HN 0.649 nan 8.210 nan 0.000 0.423 17 Y N 2.092 122.264 120.300 -0.213 0.000 2.604 17 Y HA 0.546 5.095 4.550 -0.000 0.000 0.331 17 Y C -0.591 175.262 175.900 -0.078 0.000 1.158 17 Y CA -1.327 56.699 58.100 -0.123 0.000 1.056 17 Y CB 0.783 39.184 38.460 -0.098 0.000 1.330 17 Y HN 0.489 nan 8.280 nan 0.000 0.457 18 T N -0.114 114.469 114.554 0.047 0.000 2.743 18 T HA 0.371 4.721 4.350 -0.000 0.000 0.293 18 T C 0.173 174.945 174.700 0.120 0.000 0.945 18 T CA -0.870 61.243 62.100 0.022 0.000 1.030 18 T CB 1.344 70.234 68.868 0.037 0.000 0.912 18 T HN 0.826 nan 8.240 nan 0.000 0.483 19 K N 1.798 122.256 120.400 0.097 0.000 2.262 19 K HA 0.110 4.430 4.320 -0.000 0.000 0.200 19 K C 0.328 176.979 176.600 0.084 0.000 1.049 19 K CA 0.299 56.669 56.287 0.139 0.000 0.979 19 K CB 0.272 32.850 32.500 0.131 0.000 0.773 19 K HN 0.709 nan 8.250 nan 0.000 0.474 20 D N -0.100 120.338 120.400 0.063 0.000 2.886 20 D HA 0.342 4.982 4.640 -0.000 0.000 0.216 20 D C -1.496 174.837 176.300 0.056 0.000 1.256 20 D CA -0.420 53.614 54.000 0.057 0.000 0.844 20 D CB 1.822 42.654 40.800 0.054 0.000 1.669 20 D HN -0.127 nan 8.370 nan 0.000 0.513 21 I N 1.562 122.168 120.570 0.060 0.000 2.619 21 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 21 I C -0.681 175.487 176.117 0.085 0.000 1.100 21 I CA -0.672 60.669 61.300 0.070 0.000 1.043 21 I CB 2.228 40.264 38.000 0.061 0.000 1.239 21 I HN 0.197 nan 8.210 nan 0.000 0.420 22 S N 6.149 121.914 115.700 0.109 0.000 2.614 22 S HA 0.685 5.155 4.470 -0.000 0.000 0.275 22 S C -1.696 173.020 174.600 0.194 0.000 1.161 22 S CA -0.428 57.848 58.200 0.126 0.000 0.969 22 S CB 1.246 64.497 63.200 0.084 0.000 1.059 22 S HN 0.472 nan 8.310 nan 0.000 0.482 23 F N 3.367 123.341 119.950 0.039 0.000 2.561 23 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 23 F C -0.979 174.860 175.800 0.064 0.000 1.126 23 F CA -0.332 57.692 58.000 0.041 0.000 0.918 23 F CB 1.644 40.651 39.000 0.012 0.000 1.199 23 F HN 0.663 nan 8.300 nan 0.000 0.444 24 E N 4.574 124.449 120.200 -0.542 0.000 2.275 24 E HA 0.684 5.033 4.350 -0.000 0.000 0.270 24 E C -1.465 174.851 176.600 -0.473 0.000 0.882 24 E CA -1.177 55.030 56.400 -0.323 0.000 0.758 24 E CB 2.098 31.722 29.700 -0.126 0.000 1.195 24 E HN 0.652 nan 8.360 nan 0.000 0.419 25 A N 4.040 126.745 122.820 -0.191 0.000 2.893 25 A HA 0.417 4.737 4.320 -0.000 0.000 0.333 25 A C -2.124 175.483 177.584 0.037 0.000 1.152 25 A CA -1.266 50.756 52.037 -0.026 0.000 0.782 25 A CB 0.290 19.467 19.000 0.294 0.000 1.108 25 A HN 0.395 nan 8.150 nan 0.000 0.469 26 P HA -0.186 nan 4.420 nan 0.000 0.216 26 P C 0.419 177.727 177.300 0.013 0.000 1.157 26 P CA 1.676 64.779 63.100 0.005 0.000 0.880 26 P CB 0.041 31.734 31.700 -0.012 0.000 0.791 27 N N -1.415 117.293 118.700 0.015 0.000 2.376 27 N HA 0.337 5.077 4.740 -0.000 0.000 0.249 27 N C 1.103 176.575 175.510 -0.064 0.000 1.140 27 N CA 0.094 53.154 53.050 0.017 0.000 0.870 27 N CB 0.046 38.574 38.487 0.068 0.000 1.124 27 N HN 0.005 nan 8.380 nan 0.000 0.505 28 A N 2.243 125.000 122.820 -0.104 0.000 1.870 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 28 A C -0.253 176.805 177.584 -0.876 0.000 1.224 28 A CA 1.759 53.560 52.037 -0.393 0.000 0.650 28 A CB -1.525 17.412 19.000 -0.106 0.000 0.836 28 A HN 0.228 nan 8.150 nan 0.000 0.454 29 P HA -0.226 nan 4.420 nan 0.000 0.208 29 P C 1.501 178.705 177.300 -0.161 0.000 1.189 29 P CA 1.886 64.890 63.100 -0.160 0.000 0.931 29 P CB -0.369 31.346 31.700 0.025 0.000 0.783 30 H N -0.461 118.541 119.070 -0.112 0.000 2.321 30 H HA -0.142 4.414 4.556 -0.000 0.000 0.295 30 H C 1.823 177.129 175.328 -0.036 0.000 1.102 30 H CA 1.769 57.791 56.048 -0.043 0.000 1.266 30 H CB -1.036 28.713 29.762 -0.021 0.000 1.363 30 H HN -0.148 nan 8.280 nan 0.000 0.492 31 V N 0.078 119.804 119.914 -0.313 0.000 2.828 31 V HA -0.211 3.909 4.120 -0.000 0.000 0.260 31 V C 1.542 177.592 176.094 -0.074 0.000 1.101 31 V CA 1.671 63.831 62.300 -0.233 0.000 1.123 31 V CB -0.926 30.888 31.823 -0.015 0.000 0.704 31 V HN 0.413 nan 8.190 nan 0.000 0.493 32 F N 0.752 120.663 119.950 -0.066 0.000 2.502 32 F HA -0.024 4.502 4.527 -0.000 0.000 0.298 32 F C 2.175 177.929 175.800 -0.076 0.000 1.111 32 F CA 1.079 59.020 58.000 -0.099 0.000 1.445 32 F CB -0.551 38.365 39.000 -0.140 0.000 1.081 32 F HN 0.482 nan 8.300 nan 0.000 0.558 33 Q N 0.079 119.915 119.800 0.061 0.000 2.201 33 Q HA 0.184 4.524 4.340 -0.000 0.000 0.236 33 Q C 0.086 176.082 176.000 -0.008 0.000 0.857 33 Q CA -0.305 55.515 55.803 0.028 0.000 1.025 33 Q CB 0.343 29.099 28.738 0.029 0.000 1.124 33 Q HN 0.089 nan 8.270 nan 0.000 0.473 34 K N 1.020 121.426 120.400 0.009 0.000 2.123 34 K HA 0.180 4.499 4.320 -0.000 0.000 0.248 34 K C -1.065 175.617 176.600 0.136 0.000 0.969 34 K CA -0.701 55.607 56.287 0.035 0.000 0.882 34 K CB 1.386 33.890 32.500 0.007 0.000 1.080 34 K HN 0.025 nan 8.250 nan 0.000 0.441 35 D N 2.655 123.122 120.400 0.113 0.000 2.349 35 D HA -0.074 4.566 4.640 -0.000 0.000 0.266 35 D C -0.764 175.644 176.300 0.180 0.000 1.293 35 D CA 0.057 54.136 54.000 0.133 0.000 0.926 35 D CB 0.259 41.104 40.800 0.074 0.000 1.090 35 D HN 0.426 nan 8.370 nan 0.000 0.502 36 W N 5.136 126.468 121.300 0.052 0.000 2.611 36 W HA 0.106 4.766 4.660 -0.000 0.000 0.444 36 W C -0.555 175.994 176.519 0.050 0.000 1.103 36 W CA -0.323 57.064 57.345 0.069 0.000 1.638 36 W CB 0.098 29.612 29.460 0.090 0.000 1.697 36 W HN 0.466 nan 8.180 nan 0.000 0.409 37 Q N 5.009 124.580 119.800 -0.382 0.000 2.903 37 Q HA 0.268 4.608 4.340 -0.000 0.000 0.342 37 Q C -2.341 173.384 176.000 -0.458 0.000 0.808 37 Q CA -1.272 54.313 55.803 -0.363 0.000 1.004 37 Q CB 1.008 29.654 28.738 -0.153 0.000 1.470 37 Q HN 0.137 nan 8.270 nan 0.000 0.387 38 P HA 0.098 nan 4.420 nan 0.000 0.274 38 P C -0.805 176.269 177.300 -0.376 0.000 1.237 38 P CA -0.387 62.340 63.100 -0.622 0.000 0.793 38 P CB 0.726 31.853 31.700 -0.955 0.000 0.977 39 E N 1.490 121.517 120.200 -0.288 0.000 2.121 39 E HA 0.258 4.608 4.350 -0.000 0.000 0.255 39 E C -1.148 175.344 176.600 -0.181 0.000 0.906 39 E CA -0.578 55.708 56.400 -0.191 0.000 0.745 39 E CB 0.425 30.034 29.700 -0.152 0.000 1.155 39 E HN 0.090 nan 8.360 nan 0.000 0.424 40 V N 5.057 124.885 119.914 -0.143 0.000 2.455 40 V HA 0.179 4.299 4.120 -0.000 0.000 0.273 40 V C 0.185 176.245 176.094 -0.057 0.000 1.045 40 V CA -0.052 62.190 62.300 -0.097 0.000 0.976 40 V CB 0.714 32.523 31.823 -0.023 0.000 0.993 40 V HN 0.535 nan 8.190 nan 0.000 0.475 41 K N 4.607 124.974 120.400 -0.055 0.000 2.274 41 K HA 0.625 4.944 4.320 -0.000 0.000 0.262 41 K C -0.997 175.606 176.600 0.004 0.000 0.961 41 K CA -0.740 55.529 56.287 -0.029 0.000 0.833 41 K CB 2.098 34.572 32.500 -0.044 0.000 1.102 41 K HN 0.499 nan 8.250 nan 0.000 0.436 42 L N 2.117 123.351 121.223 0.019 0.000 2.325 42 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 42 L C -1.296 175.595 176.870 0.035 0.000 1.023 42 L CA -0.017 54.850 54.840 0.045 0.000 0.811 42 L CB 1.657 43.753 42.059 0.061 0.000 1.249 42 L HN 0.623 nan 8.230 nan 0.000 0.431 43 D N 3.551 123.981 120.400 0.051 0.000 2.936 43 D HA 0.507 5.147 4.640 -0.000 0.000 0.238 43 D C -1.738 174.601 176.300 0.066 0.000 1.248 43 D CA -0.151 53.874 54.000 0.043 0.000 0.903 43 D CB 1.221 42.041 40.800 0.034 0.000 1.544 43 D HN 0.557 nan 8.370 nan 0.000 0.543 44 L N 2.864 124.123 121.223 0.059 0.000 2.329 44 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 44 L C -0.662 176.256 176.870 0.080 0.000 1.014 44 L CA -0.804 54.091 54.840 0.093 0.000 0.814 44 L CB 1.965 44.072 42.059 0.080 0.000 1.257 44 L HN 0.398 nan 8.230 nan 0.000 0.424 45 D N 0.336 120.794 120.400 0.096 0.000 2.819 45 D HA 0.532 5.172 4.640 -0.000 0.000 0.232 45 D C -1.290 175.057 176.300 0.078 0.000 1.160 45 D CA -0.109 53.932 54.000 0.068 0.000 0.858 45 D CB 2.500 43.329 40.800 0.049 0.000 1.610 45 D HN 0.354 nan 8.370 nan 0.000 0.481 46 T N 1.041 115.624 114.554 0.049 0.000 2.921 46 T HA 0.806 5.156 4.350 -0.000 0.000 0.297 46 T C -1.540 173.160 174.700 0.000 0.000 1.013 46 T CA -0.303 61.817 62.100 0.034 0.000 0.990 46 T CB 0.931 69.824 68.868 0.043 0.000 1.023 46 T HN 0.449 nan 8.240 nan 0.000 0.447 47 A N 2.801 125.627 122.820 0.010 0.000 2.515 47 A HA 0.963 5.282 4.320 -0.000 0.000 0.296 47 A C -0.400 177.203 177.584 0.031 0.000 1.094 47 A CA -0.594 51.451 52.037 0.013 0.000 0.718 47 A CB 1.715 20.730 19.000 0.025 0.000 1.307 47 A HN 1.302 nan 8.150 nan 0.000 0.408 48 S N -0.291 115.438 115.700 0.047 0.000 2.607 48 S HA 0.920 5.390 4.470 -0.000 0.000 0.273 48 S C -0.617 174.050 174.600 0.111 0.000 1.148 48 S CA 0.090 58.340 58.200 0.084 0.000 0.833 48 S CB 1.463 64.705 63.200 0.071 0.000 1.130 48 S HN 2.429 nan 8.310 nan 0.000 0.470 49 S N 0.165 115.960 115.700 0.159 0.000 2.558 49 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 49 S C -1.549 173.149 174.600 0.163 0.000 1.143 49 S CA -0.766 57.521 58.200 0.145 0.000 0.865 49 S CB 1.407 64.662 63.200 0.091 0.000 1.102 49 S HN 1.012 nan 8.310 nan 0.000 0.454 50 Q N 1.239 121.095 119.800 0.092 0.000 2.261 50 Q HA 0.535 4.875 4.340 -0.000 0.000 0.252 50 Q C -0.059 175.873 176.000 -0.114 0.000 0.915 50 Q CA -0.581 55.149 55.803 -0.123 0.000 0.915 50 Q CB 0.959 29.598 28.738 -0.166 0.000 1.204 50 Q HN 0.837 nan 8.270 nan 0.000 0.421 51 L N 1.943 123.060 121.223 -0.178 0.000 2.388 51 L HA 0.474 4.814 4.340 -0.000 0.000 0.209 51 L C 0.448 177.245 176.870 -0.122 0.000 1.061 51 L CA 0.397 55.174 54.840 -0.105 0.000 0.834 51 L CB 0.467 42.482 42.059 -0.074 0.000 1.029 51 L HN 0.705 nan 8.230 nan 0.000 0.473 52 A N -1.074 121.635 122.820 -0.185 0.000 2.588 52 A HA 0.325 4.645 4.320 -0.000 0.000 0.309 52 A C -1.667 175.799 177.584 -0.197 0.000 1.173 52 A CA -0.540 51.410 52.037 -0.146 0.000 0.631 52 A CB 0.341 19.279 19.000 -0.102 0.000 1.364 52 A HN -0.017 nan 8.150 nan 0.000 0.526 53 D N 1.296 121.622 120.400 -0.123 0.000 2.434 53 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 53 D C -0.118 176.119 176.300 -0.105 0.000 1.185 53 D CA 1.469 55.411 54.000 -0.096 0.000 0.886 53 D CB -0.113 40.661 40.800 -0.042 0.000 1.148 53 D HN 0.437 nan 8.370 nan 0.000 0.483 54 D N 1.712 122.049 120.400 -0.105 0.000 3.039 54 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 54 D C -0.571 175.726 176.300 -0.003 0.000 1.179 54 D CA 0.605 54.643 54.000 0.062 0.000 0.880 54 D CB -1.123 39.744 40.800 0.112 0.000 1.115 54 D HN 0.153 nan 8.370 nan 0.000 0.416 55 V N 1.217 120.937 119.914 -0.324 0.000 2.378 55 V HA 0.398 4.518 4.120 -0.000 0.000 0.288 55 V C -0.262 175.593 176.094 -0.397 0.000 1.016 55 V CA -0.674 61.512 62.300 -0.191 0.000 0.840 55 V CB 1.046 32.792 31.823 -0.127 0.000 0.994 55 V HN -0.029 nan 8.190 nan 0.000 0.431 56 Y N 1.787 122.130 120.300 0.072 0.000 2.446 56 Y HA 0.564 5.114 4.550 -0.000 0.000 0.345 56 Y C 0.242 176.240 175.900 0.163 0.000 0.984 56 Y CA -1.028 57.134 58.100 0.103 0.000 1.058 56 Y CB 1.715 40.235 38.460 0.101 0.000 1.220 56 Y HN 0.613 nan 8.280 nan 0.000 0.455 57 E N 2.069 122.430 120.200 0.268 0.000 2.175 57 E HA 0.635 4.985 4.350 -0.000 0.000 0.278 57 E C -1.753 174.990 176.600 0.238 0.000 0.969 57 E CA -0.570 55.972 56.400 0.237 0.000 0.796 57 E CB 1.290 31.090 29.700 0.167 0.000 1.104 57 E HN 0.506 nan 8.360 nan 0.000 0.395 58 V N 4.668 124.742 119.914 0.267 0.000 2.555 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 58 V C -0.554 175.592 176.094 0.086 0.000 1.038 58 V CA -0.767 61.631 62.300 0.164 0.000 0.887 58 V CB 1.926 33.821 31.823 0.120 0.000 0.991 58 V HN 0.527 nan 8.190 nan 0.000 0.434 59 V N 5.657 125.594 119.914 0.038 0.000 2.531 59 V HA 0.487 4.607 4.120 -0.000 0.000 0.301 59 V C -0.506 175.594 176.094 0.011 0.000 1.034 59 V CA -0.553 61.749 62.300 0.003 0.000 0.865 59 V CB 1.984 33.818 31.823 0.018 0.000 0.995 59 V HN 0.673 nan 8.190 nan 0.000 0.424 60 L N 5.600 126.829 121.223 0.009 0.000 2.305 60 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 60 L C -0.151 176.762 176.870 0.073 0.000 1.013 60 L CA -0.498 54.375 54.840 0.054 0.000 0.819 60 L CB 1.235 43.335 42.059 0.068 0.000 1.227 60 L HN 0.664 nan 8.230 nan 0.000 0.417 61 R N 4.399 124.952 120.500 0.088 0.000 2.338 61 R HA 0.614 4.954 4.340 -0.000 0.000 0.317 61 R C -1.716 174.653 176.300 0.115 0.000 0.968 61 R CA -0.467 55.683 56.100 0.084 0.000 0.849 61 R CB 1.716 32.055 30.300 0.065 0.000 1.128 61 R HN 0.459 nan 8.270 nan 0.000 0.448 62 V N 3.388 123.372 119.914 0.117 0.000 2.540 62 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 62 V C -0.377 175.782 176.094 0.109 0.000 1.035 62 V CA -0.679 61.703 62.300 0.137 0.000 0.873 62 V CB 2.115 34.036 31.823 0.164 0.000 0.992 62 V HN 0.787 nan 8.190 nan 0.000 0.428 63 T N 4.049 118.663 114.554 0.101 0.000 2.809 63 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 63 T C -0.595 174.160 174.700 0.091 0.000 0.992 63 T CA -0.422 61.729 62.100 0.086 0.000 0.957 63 T CB 1.656 70.560 68.868 0.060 0.000 0.942 63 T HN 0.364 nan 8.240 nan 0.000 0.439 64 V N 3.536 123.518 119.914 0.113 0.000 2.540 64 V HA 0.620 4.740 4.120 -0.000 0.000 0.302 64 V C -0.069 176.079 176.094 0.091 0.000 1.035 64 V CA -0.721 61.655 62.300 0.127 0.000 0.873 64 V CB 2.086 34.041 31.823 0.220 0.000 0.992 64 V HN 0.977 nan 8.190 nan 0.000 0.428 65 T N 3.712 118.261 114.554 -0.008 0.000 2.824 65 T HA 0.748 5.098 4.350 -0.000 0.000 0.282 65 T C -0.248 174.289 174.700 -0.272 0.000 0.993 65 T CA -0.400 61.624 62.100 -0.127 0.000 0.967 65 T CB 1.705 70.513 68.868 -0.101 0.000 0.960 65 T HN 0.921 nan 8.240 nan 0.000 0.441 66 A N 2.566 125.049 122.820 -0.562 0.000 2.310 66 A HA 0.769 5.089 4.320 -0.000 0.000 0.304 66 A C -0.177 177.086 177.584 -0.534 0.000 1.231 66 A CA -0.642 50.979 52.037 -0.692 0.000 0.799 66 A CB 0.857 19.025 19.000 -1.386 0.000 1.162 66 A HN 0.672 nan 8.150 nan 0.000 0.486 67 S N 1.364 116.848 115.700 -0.360 0.000 2.542 67 S HA 0.570 5.040 4.470 -0.000 0.000 0.293 67 S C -0.021 174.436 174.600 -0.238 0.000 1.089 67 S CA -0.481 57.565 58.200 -0.257 0.000 0.961 67 S CB 1.320 64.412 63.200 -0.181 0.000 1.062 67 S HN 0.580 nan 8.310 nan 0.000 0.483 68 L N 2.509 123.629 121.223 -0.172 0.000 3.034 68 L HA 0.494 4.833 4.340 -0.000 0.000 0.245 68 L C 1.222 178.037 176.870 -0.092 0.000 1.295 68 L CA -0.097 54.658 54.840 -0.143 0.000 1.068 68 L CB -0.553 41.453 42.059 -0.088 0.000 1.426 68 L HN 1.031 nan 8.230 nan 0.000 0.531 69 G N 0.794 109.536 108.800 -0.096 0.000 1.920 69 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.210 69 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.210 69 G C 0.427 175.289 174.900 -0.063 0.000 1.302 69 G CA 0.175 45.235 45.100 -0.068 0.000 1.333 69 G HN 0.223 nan 8.290 nan 0.000 0.452 70 E N 0.717 120.889 120.200 -0.047 0.000 2.511 70 E HA 0.314 4.664 4.350 -0.000 0.000 0.209 70 E C 0.557 177.132 176.600 -0.040 0.000 0.986 70 E CA 0.608 56.983 56.400 -0.043 0.000 0.974 70 E CB 0.559 30.241 29.700 -0.029 0.000 1.030 70 E HN 0.355 nan 8.360 nan 0.000 0.490 71 E N 0.883 121.062 120.200 -0.035 0.000 1.932 71 E HA 0.076 4.426 4.350 -0.000 0.000 0.275 71 E C -0.995 175.573 176.600 -0.053 0.000 1.159 71 E CA -0.035 56.354 56.400 -0.019 0.000 0.905 71 E CB 0.237 29.946 29.700 0.015 0.000 1.059 71 E HN -0.104 nan 8.360 nan 0.000 0.400 72 T N 4.254 118.769 114.554 -0.066 0.000 2.817 72 T HA 0.216 4.566 4.350 -0.000 0.000 0.295 72 T C 1.081 175.712 174.700 -0.114 0.000 0.958 72 T CA 0.298 62.327 62.100 -0.118 0.000 1.157 72 T CB 1.259 70.060 68.868 -0.112 0.000 0.898 72 T HN 0.601 nan 8.240 nan 0.000 0.536 73 A N 4.023 126.716 122.820 -0.211 0.000 1.861 73 A HA 0.447 4.767 4.320 -0.000 0.000 0.212 73 A C 0.435 177.840 177.584 -0.297 0.000 1.199 73 A CA 0.701 52.638 52.037 -0.166 0.000 0.613 73 A CB -0.136 18.733 19.000 -0.219 0.000 0.846 73 A HN 0.848 nan 8.150 nan 0.000 0.446 74 F N -3.760 115.953 119.950 -0.394 0.000 2.744 74 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 74 F C -1.597 173.976 175.800 -0.378 0.000 1.144 74 F CA -1.720 55.957 58.000 -0.538 0.000 0.938 74 F CB 0.996 39.462 39.000 -0.891 0.000 1.292 74 F HN 0.025 nan 8.300 nan 0.000 0.444 75 L N 2.944 124.116 121.223 -0.085 0.000 2.381 75 L HA 0.698 5.038 4.340 -0.000 0.000 0.274 75 L C -1.585 175.296 176.870 0.019 0.000 0.988 75 L CA -0.377 54.451 54.840 -0.020 0.000 0.824 75 L CB 1.195 43.212 42.059 -0.071 0.000 1.263 75 L HN 1.080 nan 8.230 nan 0.000 0.410 76 C N 5.128 124.519 119.300 0.151 0.000 2.482 76 C HA 0.685 5.145 4.460 -0.000 0.000 0.317 76 C C -0.487 174.584 174.990 0.136 0.000 1.197 76 C CA -0.340 58.784 59.018 0.176 0.000 1.432 76 C CB 1.648 29.548 27.740 0.267 0.000 2.062 76 C HN 0.979 nan 8.230 nan 0.000 0.471 77 E N 3.486 123.756 120.200 0.117 0.000 2.292 77 E HA 0.764 5.114 4.350 -0.000 0.000 0.272 77 E C -1.805 174.847 176.600 0.088 0.000 0.881 77 E CA -0.430 56.025 56.400 0.093 0.000 0.754 77 E CB 2.099 31.841 29.700 0.071 0.000 1.201 77 E HN 0.542 nan 8.360 nan 0.000 0.425 78 V N 3.495 123.457 119.914 0.080 0.000 2.760 78 V HA 0.302 4.422 4.120 -0.000 0.000 0.309 78 V C -0.936 175.193 176.094 0.057 0.000 1.077 78 V CA -0.794 61.546 62.300 0.066 0.000 0.910 78 V CB 2.025 33.885 31.823 0.060 0.000 1.008 78 V HN 0.704 nan 8.190 nan 0.000 0.424 79 Q N 2.801 122.626 119.800 0.043 0.000 2.394 79 Q HA 0.482 4.821 4.340 -0.000 0.000 0.259 79 Q C -0.944 175.050 176.000 -0.010 0.000 1.021 79 Q CA -0.543 55.276 55.803 0.027 0.000 0.805 79 Q CB 2.133 30.892 28.738 0.034 0.000 1.226 79 Q HN 0.628 nan 8.270 nan 0.000 0.476 80 Q N 1.490 121.271 119.800 -0.032 0.000 2.340 80 Q HA 0.538 4.878 4.340 -0.000 0.000 0.259 80 Q C -0.683 175.190 176.000 -0.211 0.000 0.964 80 Q CA -0.198 55.541 55.803 -0.107 0.000 0.900 80 Q CB 1.411 30.122 28.738 -0.044 0.000 1.228 80 Q HN 0.696 nan 8.270 nan 0.000 0.449 81 G N 1.158 109.673 108.800 -0.475 0.000 2.509 81 G HA2 0.798 4.758 3.960 -0.000 0.000 0.328 81 G HA3 0.798 4.758 3.960 -0.000 0.000 0.328 81 G C -0.886 173.488 174.900 -0.876 0.000 1.194 81 G CA -0.525 44.163 45.100 -0.688 0.000 0.967 81 G HN 0.744 nan 8.290 nan 0.000 0.488 82 G N -0.614 107.867 108.800 -0.533 0.000 2.768 82 G HA2 0.464 4.423 3.960 -0.000 0.000 0.297 82 G HA3 0.464 4.423 3.960 -0.000 0.000 0.297 82 G C -1.237 173.455 174.900 -0.347 0.000 1.430 82 G CA -0.577 44.230 45.100 -0.488 0.000 1.030 82 G HN 0.479 nan 8.290 nan 0.000 0.553 83 I N 1.626 121.928 120.570 -0.447 0.000 2.336 83 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 83 I C -0.860 174.894 176.117 -0.605 0.000 0.991 83 I CA -0.998 60.155 61.300 -0.244 0.000 1.227 83 I CB 0.760 38.708 38.000 -0.087 0.000 1.366 83 I HN 0.264 nan 8.210 nan 0.000 0.466 84 F N 2.748 122.684 119.950 -0.023 0.000 2.551 84 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 84 F C 0.524 176.266 175.800 -0.097 0.000 1.089 84 F CA -0.778 57.129 58.000 -0.156 0.000 0.915 84 F CB 1.777 40.624 39.000 -0.256 0.000 1.186 84 F HN 0.215 nan 8.300 nan 0.000 0.456 85 S N 3.835 119.523 115.700 -0.021 0.000 2.452 85 S HA 0.697 5.167 4.470 -0.000 0.000 0.284 85 S C -0.468 174.131 174.600 -0.002 0.000 1.171 85 S CA -0.441 57.767 58.200 0.014 0.000 1.064 85 S CB 0.066 63.248 63.200 -0.030 0.000 0.967 85 S HN 0.392 nan 8.310 nan 0.000 0.484 86 I N 2.521 123.194 120.570 0.172 0.000 2.512 86 I HA 0.692 4.861 4.170 -0.000 0.000 0.287 86 I C -0.330 175.900 176.117 0.188 0.000 1.069 86 I CA -0.666 60.722 61.300 0.147 0.000 1.056 86 I CB 1.748 39.778 38.000 0.050 0.000 1.229 86 I HN 0.643 nan 8.210 nan 0.000 0.429 87 A N 3.661 126.554 122.820 0.120 0.000 2.515 87 A HA 0.894 5.214 4.320 -0.000 0.000 0.298 87 A C 0.394 178.018 177.584 0.066 0.000 1.059 87 A CA 0.177 52.274 52.037 0.100 0.000 0.698 87 A CB 1.787 20.837 19.000 0.084 0.000 1.289 87 A HN 1.179 nan 8.150 nan 0.000 0.404 88 G N 0.042 108.873 108.800 0.052 0.000 2.397 88 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 88 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 88 G C 0.420 175.331 174.900 0.018 0.000 1.077 88 G CA 0.333 45.453 45.100 0.032 0.000 0.649 88 G HN 2.004 nan 8.290 nan 0.000 0.511 89 I N -1.221 119.355 120.570 0.010 0.000 2.793 89 I HA 1.002 5.172 4.170 -0.000 0.000 0.313 89 I C -0.176 175.940 176.117 -0.002 0.000 0.998 89 I CA -0.960 60.336 61.300 -0.008 0.000 1.140 89 I CB 1.955 39.933 38.000 -0.037 0.000 1.327 89 I HN 0.190 nan 8.210 nan 0.000 0.491 90 E N 1.321 121.521 120.200 -0.001 0.000 2.422 90 E HA 0.582 4.932 4.350 -0.000 0.000 0.280 90 E C -0.219 176.394 176.600 0.020 0.000 1.091 90 E CA 0.444 56.851 56.400 0.013 0.000 0.849 90 E CB 1.222 30.939 29.700 0.029 0.000 1.353 90 E HN 1.242 nan 8.360 nan 0.000 0.449 91 G N 0.508 109.329 108.800 0.035 0.000 2.531 91 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.274 91 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.274 91 G C 1.061 176.003 174.900 0.070 0.000 1.159 91 G CA 1.750 46.879 45.100 0.048 0.000 0.969 91 G HN 1.250 nan 8.290 nan 0.000 0.554 92 T N -1.409 113.191 114.554 0.077 0.000 2.788 92 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 92 T C 2.223 176.991 174.700 0.115 0.000 1.044 92 T CA 2.266 64.443 62.100 0.128 0.000 1.139 92 T CB -0.397 68.536 68.868 0.108 0.000 0.867 92 T HN 0.746 nan 8.240 nan 0.000 0.454 93 Q N 0.365 120.191 119.800 0.043 0.000 2.030 93 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 93 Q C 2.380 178.368 176.000 -0.020 0.000 0.986 93 Q CA 1.818 57.619 55.803 -0.003 0.000 0.843 93 Q CB -0.390 28.330 28.738 -0.030 0.000 0.904 93 Q HN 0.464 nan 8.270 nan 0.000 0.420 94 M N 0.714 120.299 119.600 -0.026 0.000 2.117 94 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 94 M C 1.992 178.247 176.300 -0.074 0.000 1.065 94 M CA 1.826 57.078 55.300 -0.080 0.000 1.114 94 M CB -0.403 32.149 32.600 -0.080 0.000 1.361 94 M HN 0.184 nan 8.290 nan 0.000 0.408 95 A N -0.809 122.031 122.820 0.033 0.000 1.883 95 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 95 A C 2.351 179.912 177.584 -0.038 0.000 1.186 95 A CA 2.099 54.214 52.037 0.130 0.000 0.624 95 A CB -1.470 17.730 19.000 0.334 0.000 0.822 95 A HN 0.787 nan 8.150 nan 0.000 0.444 96 H N -0.887 118.005 119.070 -0.298 0.000 2.389 96 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 96 H C 2.270 177.272 175.328 -0.543 0.000 1.081 96 H CA 1.846 57.360 56.048 -0.889 0.000 1.345 96 H CB -0.444 28.979 29.762 -0.566 0.000 1.393 96 H HN 0.516 nan 8.280 nan 0.000 0.520 97 C N 0.654 119.760 119.300 -0.323 0.000 2.429 97 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 97 C C 2.980 177.802 174.990 -0.280 0.000 1.262 97 C CA 0.756 59.605 59.018 -0.280 0.000 1.733 97 C CB -1.306 26.310 27.740 -0.207 0.000 2.010 97 C HN 0.534 nan 8.230 nan 0.000 0.483 98 L N 0.210 121.273 121.223 -0.267 0.000 2.179 98 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 98 L C 2.681 179.424 176.870 -0.212 0.000 1.096 98 L CA 1.522 56.232 54.840 -0.216 0.000 0.779 98 L CB -0.725 41.247 42.059 -0.145 0.000 0.922 98 L HN 0.508 nan 8.230 nan 0.000 0.443 99 G N -1.414 107.234 108.800 -0.253 0.000 2.939 99 G HA2 0.286 4.245 3.960 -0.000 0.000 0.210 99 G HA3 0.286 4.245 3.960 -0.000 0.000 0.210 99 G C 1.108 175.878 174.900 -0.217 0.000 1.160 99 G CA 0.784 45.801 45.100 -0.139 0.000 0.770 99 G HN 0.411 nan 8.290 nan 0.000 0.543 100 A N -0.756 121.767 122.820 -0.496 0.000 1.786 100 A HA 0.351 4.671 4.320 -0.000 0.000 0.208 100 A C 1.640 178.984 177.584 -0.399 0.000 1.787 100 A CA 0.482 52.279 52.037 -0.399 0.000 1.125 100 A CB -0.537 18.137 19.000 -0.544 0.000 1.082 100 A HN 0.083 nan 8.150 nan 0.000 0.534 101 Y N 1.108 121.058 120.300 -0.583 0.000 2.070 101 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 101 Y C 2.637 178.288 175.900 -0.414 0.000 1.148 101 Y CA 2.438 60.283 58.100 -0.425 0.000 1.125 101 Y CB -0.655 37.550 38.460 -0.426 0.000 0.975 101 Y HN 0.422 nan 8.280 nan 0.000 0.492 102 C N 0.220 119.325 119.300 -0.325 0.000 2.429 102 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 102 C C 0.095 174.837 174.990 -0.413 0.000 1.262 102 C CA 1.250 59.974 59.018 -0.489 0.000 1.733 102 C CB -1.825 25.500 27.740 -0.691 0.000 2.010 102 C HN 0.469 nan 8.230 nan 0.000 0.483 103 P HA -0.121 nan 4.420 nan 0.000 0.217 103 P C 1.367 178.152 177.300 -0.859 0.000 1.150 103 P CA 1.321 64.028 63.100 -0.654 0.000 0.832 103 P CB -0.416 30.759 31.700 -0.874 0.000 0.787 104 N N -0.267 117.921 118.700 -0.854 0.000 2.223 104 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 104 N C 1.371 176.776 175.510 -0.175 0.000 1.016 104 N CA 1.062 53.831 53.050 -0.470 0.000 0.863 104 N CB -0.136 38.183 38.487 -0.280 0.000 0.983 104 N HN -0.059 nan 8.380 nan 0.000 0.429 105 I N 1.328 121.767 120.570 -0.218 0.000 2.439 105 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 105 I C 2.113 178.328 176.117 0.162 0.000 1.139 105 I CA 0.702 61.992 61.300 -0.016 0.000 1.438 105 I CB -0.923 37.098 38.000 0.035 0.000 1.085 105 I HN 0.196 nan 8.210 nan 0.000 0.427 106 L N -1.310 119.961 121.223 0.080 0.000 2.375 106 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 106 L C 2.423 179.430 176.870 0.229 0.000 1.108 106 L CA 0.365 55.290 54.840 0.142 0.000 0.830 106 L CB -0.572 41.502 42.059 0.026 0.000 0.959 106 L HN 0.057 nan 8.230 nan 0.000 0.457 107 F N 2.388 122.369 119.950 0.053 0.000 2.120 107 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 107 F C -0.516 175.367 175.800 0.138 0.000 1.095 107 F CA 1.592 59.680 58.000 0.146 0.000 1.249 107 F CB -1.364 37.802 39.000 0.276 0.000 0.995 107 F HN 0.037 nan 8.300 nan 0.000 0.480 108 P HA -0.187 nan 4.420 nan 0.000 0.215 108 P C 1.210 178.349 177.300 -0.267 0.000 1.153 108 P CA 1.938 64.892 63.100 -0.242 0.000 0.853 108 P CB -0.291 31.303 31.700 -0.177 0.000 0.788 109 Y N -0.502 119.724 120.300 -0.123 0.000 2.242 109 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 109 Y C 2.563 178.390 175.900 -0.121 0.000 1.137 109 Y CA 1.095 59.136 58.100 -0.099 0.000 1.181 109 Y CB -1.529 36.894 38.460 -0.062 0.000 0.989 109 Y HN -0.107 nan 8.280 nan 0.000 0.527 110 A N 0.360 123.199 122.820 0.032 0.000 1.930 110 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 110 A C 2.309 179.821 177.584 -0.121 0.000 1.175 110 A CA 1.598 53.624 52.037 -0.018 0.000 0.627 110 A CB -0.682 18.342 19.000 0.040 0.000 0.815 110 A HN 0.427 nan 8.150 nan 0.000 0.443 111 R N -0.387 119.910 120.500 -0.338 0.000 2.070 111 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 111 R C 2.220 178.408 176.300 -0.187 0.000 1.137 111 R CA 1.758 57.637 56.100 -0.370 0.000 0.945 111 R CB -0.317 29.548 30.300 -0.725 0.000 0.845 111 R HN 0.501 nan 8.270 nan 0.000 0.430 112 E N 0.660 120.751 120.200 -0.183 0.000 2.058 112 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 112 E C 1.951 178.505 176.600 -0.076 0.000 0.997 112 E CA 1.503 57.830 56.400 -0.122 0.000 0.801 112 E CB -0.584 29.035 29.700 -0.135 0.000 0.746 112 E HN 0.466 nan 8.360 nan 0.000 0.450 113 C N 0.428 119.697 119.300 -0.051 0.000 2.401 113 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 113 C C 2.852 177.825 174.990 -0.028 0.000 1.233 113 C CA 0.858 59.861 59.018 -0.024 0.000 1.753 113 C CB -1.206 26.539 27.740 0.008 0.000 2.029 113 C HN 0.458 nan 8.230 nan 0.000 0.478 114 I N 0.107 120.666 120.570 -0.019 0.000 2.179 114 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 114 I C 2.623 178.723 176.117 -0.028 0.000 1.088 114 I CA 2.035 63.338 61.300 0.006 0.000 1.357 114 I CB -0.989 37.037 38.000 0.043 0.000 1.051 114 I HN 0.329 nan 8.210 nan 0.000 0.409 115 T N -0.103 114.429 114.554 -0.036 0.000 2.665 115 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 115 T C 2.111 176.765 174.700 -0.077 0.000 1.035 115 T CA 2.129 64.204 62.100 -0.041 0.000 1.151 115 T CB -0.350 68.492 68.868 -0.043 0.000 0.862 115 T HN 0.357 nan 8.240 nan 0.000 0.438 116 S N 0.076 115.724 115.700 -0.087 0.000 2.356 116 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 116 S C 2.077 176.569 174.600 -0.180 0.000 1.032 116 S CA 1.205 59.339 58.200 -0.111 0.000 1.005 116 S CB -0.335 62.812 63.200 -0.089 0.000 0.867 116 S HN 0.179 nan 8.310 nan 0.000 0.449 117 M N 1.273 120.749 119.600 -0.206 0.000 2.080 117 M HA -0.016 4.464 4.480 -0.000 0.000 0.260 117 M C 2.134 178.051 176.300 -0.638 0.000 1.068 117 M CA 1.321 56.377 55.300 -0.406 0.000 1.109 117 M CB -1.207 31.248 32.600 -0.240 0.000 1.342 117 M HN 0.211 nan 8.290 nan 0.000 0.405 118 V N -0.959 118.738 119.914 -0.362 0.000 2.407 118 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 118 V C 2.528 178.528 176.094 -0.156 0.000 1.055 118 V CA 1.986 64.107 62.300 -0.299 0.000 1.049 118 V CB -1.064 30.616 31.823 -0.239 0.000 0.662 118 V HN 0.623 nan 8.190 nan 0.000 0.455 119 S N -0.141 115.464 115.700 -0.159 0.000 2.368 119 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 119 S C 2.160 176.664 174.600 -0.160 0.000 1.029 119 S CA 1.324 59.450 58.200 -0.124 0.000 0.988 119 S CB -0.257 62.878 63.200 -0.108 0.000 0.838 119 S HN 0.570 nan 8.310 nan 0.000 0.462 120 R N 0.031 120.393 120.500 -0.229 0.000 2.152 120 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 120 R C 2.314 178.487 176.300 -0.211 0.000 1.117 120 R CA 1.139 57.100 56.100 -0.231 0.000 0.981 120 R CB -0.599 29.531 30.300 -0.282 0.000 0.870 120 R HN 0.532 nan 8.270 nan 0.000 0.451 121 G N 0.188 108.848 108.800 -0.234 0.000 2.920 121 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.208 121 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.208 121 G C 0.327 175.258 174.900 0.051 0.000 1.159 121 G CA 0.608 45.772 45.100 0.106 0.000 0.784 121 G HN 0.362 nan 8.290 nan 0.000 0.535 122 T N -2.639 111.835 114.554 -0.133 0.000 4.131 122 T HA -0.246 4.103 4.350 -0.000 0.000 0.347 122 T C 0.061 174.488 174.700 -0.455 0.000 0.755 122 T CA 0.628 62.529 62.100 -0.332 0.000 1.936 122 T CB -2.907 65.644 68.868 -0.530 0.000 1.861 122 T HN 0.168 nan 8.240 nan 0.000 0.863 123 F N 0.647 120.548 119.950 -0.081 0.000 2.497 123 F HA 0.682 5.209 4.527 -0.000 0.000 0.331 123 F C -1.799 173.869 175.800 -0.220 0.000 1.060 123 F CA -2.802 55.149 58.000 -0.082 0.000 0.989 123 F CB 0.978 40.092 39.000 0.189 0.000 1.245 123 F HN -0.036 nan 8.300 nan 0.000 0.486 124 P HA 0.011 nan 4.420 nan 0.000 0.268 124 P C -0.926 176.398 177.300 0.040 0.000 1.205 124 P CA -0.254 62.707 63.100 -0.231 0.000 0.771 124 P CB 0.383 31.721 31.700 -0.603 0.000 0.858 125 Q N 1.300 121.116 119.800 0.026 0.000 2.485 125 Q HA -0.056 4.284 4.340 -0.000 0.000 0.348 125 Q C -0.513 175.575 176.000 0.146 0.000 1.097 125 Q CA 0.884 56.726 55.803 0.065 0.000 1.079 125 Q CB 0.087 28.849 28.738 0.039 0.000 1.108 125 Q HN 0.280 nan 8.270 nan 0.000 0.400 126 L N 5.076 126.380 121.223 0.135 0.000 2.415 126 L HA 0.332 4.671 4.340 -0.000 0.000 0.268 126 L C -1.131 175.807 176.870 0.113 0.000 0.984 126 L CA -0.076 54.870 54.840 0.176 0.000 0.853 126 L CB 1.105 43.311 42.059 0.244 0.000 1.215 126 L HN 0.442 nan 8.230 nan 0.000 0.419 127 N N 6.576 125.340 118.700 0.107 0.000 2.511 127 N HA 0.357 5.097 4.740 -0.000 0.000 0.249 127 N C -0.880 174.694 175.510 0.106 0.000 0.971 127 N CA -0.547 52.551 53.050 0.080 0.000 0.938 127 N CB 2.088 40.614 38.487 0.065 0.000 1.131 127 N HN 0.536 nan 8.380 nan 0.000 0.505 128 L N 1.888 123.181 121.223 0.117 0.000 2.462 128 L HA 0.144 4.483 4.340 -0.000 0.000 0.272 128 L C 1.223 178.236 176.870 0.239 0.000 1.166 128 L CA -0.235 54.720 54.840 0.192 0.000 0.880 128 L CB 0.280 42.492 42.059 0.255 0.000 1.142 128 L HN 0.454 nan 8.230 nan 0.000 0.473 129 A N 6.116 129.045 122.820 0.181 0.000 2.425 129 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 129 A C -2.091 175.588 177.584 0.158 0.000 1.077 129 A CA -1.009 51.109 52.037 0.135 0.000 0.781 129 A CB -0.440 18.598 19.000 0.063 0.000 1.020 129 A HN 0.516 nan 8.150 nan 0.000 0.494 130 P HA 0.241 nan 4.420 nan 0.000 0.267 130 P C -0.914 176.240 177.300 -0.244 0.000 1.201 130 P CA 0.034 63.148 63.100 0.023 0.000 0.775 130 P CB 0.453 32.176 31.700 0.037 0.000 0.854 131 V N 2.897 122.481 119.914 -0.551 0.000 2.540 131 V HA 0.277 4.397 4.120 -0.000 0.000 0.302 131 V C 0.271 176.049 176.094 -0.527 0.000 1.035 131 V CA -0.572 61.296 62.300 -0.721 0.000 0.873 131 V CB 1.726 32.732 31.823 -1.361 0.000 0.992 131 V HN 0.502 nan 8.190 nan 0.000 0.428 132 N N 3.459 121.924 118.700 -0.392 0.000 2.868 132 N HA 0.230 4.970 4.740 -0.000 0.000 0.252 132 N C 0.657 176.050 175.510 -0.194 0.000 1.130 132 N CA -0.139 52.797 53.050 -0.190 0.000 1.026 132 N CB 0.197 38.622 38.487 -0.102 0.000 1.335 132 N HN 0.580 nan 8.380 nan 0.000 0.516 133 F N 0.765 120.663 119.950 -0.087 0.000 2.333 133 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 133 F C 1.632 177.452 175.800 0.033 0.000 1.083 133 F CA 0.737 58.706 58.000 -0.052 0.000 1.395 133 F CB 0.226 39.166 39.000 -0.100 0.000 1.056 133 F HN 0.332 nan 8.300 nan 0.000 0.529 134 D N -0.033 120.491 120.400 0.208 0.000 2.149 134 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 134 D C 2.315 178.753 176.300 0.230 0.000 0.972 134 D CA 1.237 55.393 54.000 0.260 0.000 0.835 134 D CB -0.363 40.575 40.800 0.229 0.000 0.966 134 D HN 0.193 nan 8.370 nan 0.000 0.476 135 A N 0.315 123.206 122.820 0.119 0.000 1.898 135 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 135 A C 2.169 179.804 177.584 0.085 0.000 1.181 135 A CA 0.822 52.905 52.037 0.077 0.000 0.620 135 A CB -0.707 18.299 19.000 0.010 0.000 0.819 135 A HN 0.195 nan 8.150 nan 0.000 0.442 136 L N -2.191 119.074 121.223 0.070 0.000 2.083 136 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 136 L C 2.468 179.443 176.870 0.175 0.000 1.083 136 L CA 1.426 56.310 54.840 0.074 0.000 0.752 136 L CB -0.623 41.447 42.059 0.019 0.000 0.899 136 L HN 0.439 nan 8.230 nan 0.000 0.433 137 F N 0.461 120.476 119.950 0.108 0.000 2.171 137 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 137 F C 2.507 178.413 175.800 0.177 0.000 1.090 137 F CA 1.339 59.440 58.000 0.169 0.000 1.293 137 F CB -0.055 39.052 39.000 0.177 0.000 1.013 137 F HN -0.019 nan 8.300 nan 0.000 0.486 138 M N 0.347 120.050 119.600 0.172 0.000 2.080 138 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 138 M C 2.009 178.285 176.300 -0.041 0.000 1.068 138 M CA 1.409 56.739 55.300 0.049 0.000 1.109 138 M CB -1.742 30.904 32.600 0.077 0.000 1.342 138 M HN 0.183 nan 8.290 nan 0.000 0.405 139 N N -0.139 118.561 118.700 -0.001 0.000 2.018 139 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 139 N C 1.016 176.500 175.510 -0.043 0.000 1.043 139 N CA 0.911 53.954 53.050 -0.012 0.000 0.856 139 N CB -0.829 37.670 38.487 0.019 0.000 1.042 139 N HN 0.358 nan 8.380 nan 0.000 0.423 140 Y N 0.000 120.207 120.300 -0.156 0.000 2.660 140 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 140 Y CA 0.000 57.983 58.100 -0.196 0.000 1.940 140 Y CB 0.000 38.320 38.460 -0.233 0.000 1.050 140 Y HN 0.000 nan 8.280 nan 0.000 0.758