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 3bh6_1_A DATA FIRST_RESID 17 DATA SEQUENCE EVRILLLGLD NAGKTTLLKQ LASEDISHIT PTQGFNIKSV QSQGFKLNVW DATA SEQUENCE DIGGLRKIRP YWRSYFENTD ILIYVIDSAD RKRFEETGQE LTELLEEEKL DATA SEQUENCE SCVPVLIFAN KQDLLTAAPA SEIAEGLNLH TIRDRVWQIQ SCSALTGEGV DATA SEQUENCE QDGMNWVCKN V 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.672 176.600 0.120 0.000 1.382 17 E CA 0.000 56.480 56.400 0.134 0.000 0.976 17 E CB 0.000 29.763 29.700 0.105 0.000 0.812 18 V N 4.210 124.197 119.914 0.121 0.000 2.439 18 V HA 0.519 4.633 4.120 -0.009 0.000 0.282 18 V C 0.346 176.497 176.094 0.094 0.000 1.039 18 V CA -0.705 61.633 62.300 0.064 0.000 0.913 18 V CB 1.440 33.250 31.823 -0.021 0.000 0.983 18 V HN 0.562 nan 8.190 nan 0.000 0.460 19 R N 4.694 125.240 120.500 0.076 0.000 2.215 19 R HA 0.532 4.866 4.340 -0.009 0.000 0.337 19 R C -1.080 175.271 176.300 0.085 0.000 1.010 19 R CA -0.306 55.858 56.100 0.108 0.000 0.871 19 R CB 0.719 31.041 30.300 0.038 0.000 1.134 19 R HN 0.684 nan 8.270 nan 0.000 0.477 20 I N 4.870 125.540 120.570 0.166 0.000 2.377 20 I HA 0.217 4.381 4.170 -0.009 0.000 0.293 20 I C -0.373 175.843 176.117 0.166 0.000 0.987 20 I CA -1.055 60.326 61.300 0.136 0.000 1.185 20 I CB 1.723 39.801 38.000 0.130 0.000 1.341 20 I HN 0.215 nan 8.210 nan 0.000 0.455 21 L N 7.521 128.791 121.223 0.078 0.000 2.272 21 L HA 0.453 4.788 4.340 -0.009 0.000 0.289 21 L C -0.918 175.965 176.870 0.022 0.000 1.032 21 L CA -0.507 54.360 54.840 0.044 0.000 0.810 21 L CB 1.363 43.423 42.059 0.003 0.000 1.205 21 L HN 0.405 nan 8.230 nan 0.000 0.422 22 L N 6.512 127.732 121.223 -0.004 0.000 2.277 22 L HA 0.582 4.917 4.340 -0.009 0.000 0.284 22 L C -0.988 175.771 176.870 -0.185 0.000 1.028 22 L CA 0.204 55.020 54.840 -0.041 0.000 0.835 22 L CB 0.543 42.605 42.059 0.006 0.000 1.215 22 L HN 0.564 nan 8.230 nan 0.000 0.425 23 L N 3.506 124.574 121.223 -0.259 0.000 2.183 23 L HA 1.030 5.365 4.340 -0.009 0.000 0.253 23 L C 0.191 176.729 176.870 -0.553 0.000 1.048 23 L CA -0.712 53.808 54.840 -0.533 0.000 0.890 23 L CB 2.059 43.669 42.059 -0.749 0.000 1.476 23 L HN 0.669 nan 8.230 nan 0.000 0.455 24 G N -0.025 108.443 108.800 -0.553 0.000 2.334 24 G HA2 0.056 4.010 3.960 -0.009 0.000 0.566 24 G HA3 0.056 4.010 3.960 -0.009 0.000 0.566 24 G C -1.401 173.543 174.900 0.072 0.000 1.413 24 G CA -1.123 43.630 45.100 -0.579 0.000 0.993 24 G HN 0.426 nan 8.290 nan 0.000 0.642 25 L N 1.387 122.680 121.223 0.116 0.000 2.483 25 L HA 0.205 4.539 4.340 -0.009 0.000 0.275 25 L C 0.989 177.944 176.870 0.141 0.000 1.220 25 L CA -0.449 54.508 54.840 0.196 0.000 0.833 25 L CB 0.235 42.386 42.059 0.152 0.000 1.102 25 L HN 0.829 nan 8.230 nan 0.000 0.490 26 D N 1.947 122.437 120.400 0.149 0.000 2.629 26 D HA -0.193 4.442 4.640 -0.009 0.000 0.228 26 D C 0.556 176.898 176.300 0.070 0.000 1.127 26 D CA 0.254 54.318 54.000 0.107 0.000 0.855 26 D CB 0.151 41.006 40.800 0.092 0.000 1.180 26 D HN 0.737 nan 8.370 nan 0.000 0.484 27 N N 0.298 119.029 118.700 0.051 0.000 2.965 27 N HA -0.250 4.485 4.740 -0.009 0.000 0.232 27 N C 0.869 176.394 175.510 0.025 0.000 0.913 27 N CA 1.559 54.628 53.050 0.032 0.000 0.981 27 N CB -1.247 37.258 38.487 0.031 0.000 1.077 27 N HN 0.562 nan 8.380 nan 0.000 0.589 28 A N -0.069 122.765 122.820 0.024 0.000 2.067 28 A HA 0.504 4.818 4.320 -0.009 0.000 0.217 28 A C 1.777 179.357 177.584 -0.007 0.000 1.156 28 A CA 1.724 53.769 52.037 0.014 0.000 0.683 28 A CB -0.344 18.652 19.000 -0.008 0.000 0.808 28 A HN 1.512 nan 8.150 nan 0.000 0.455 29 G N -1.029 107.762 108.800 -0.015 0.000 2.145 29 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.145 29 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.145 29 G C 0.675 175.548 174.900 -0.046 0.000 1.017 29 G CA 0.434 45.514 45.100 -0.033 0.000 0.682 29 G HN 0.419 nan 8.290 nan 0.000 0.504 30 K N -0.158 120.221 120.400 -0.035 0.000 2.009 30 K HA -0.078 4.236 4.320 -0.009 0.000 0.210 30 K C 2.561 179.143 176.600 -0.031 0.000 1.049 30 K CA 2.037 58.302 56.287 -0.037 0.000 0.929 30 K CB -0.321 32.156 32.500 -0.038 0.000 0.714 30 K HN 0.317 nan 8.250 nan 0.000 0.440 31 T N 0.709 115.251 114.554 -0.021 0.000 2.821 31 T HA -0.108 4.236 4.350 -0.009 0.000 0.267 31 T C 1.959 176.640 174.700 -0.031 0.000 1.046 31 T CA 1.703 63.790 62.100 -0.021 0.000 1.139 31 T CB -0.412 68.449 68.868 -0.012 0.000 0.871 31 T HN 0.265 nan 8.240 nan 0.000 0.454 32 T N 2.279 116.811 114.554 -0.037 0.000 2.746 32 T HA 0.016 4.361 4.350 -0.009 0.000 0.267 32 T C 1.919 176.580 174.700 -0.065 0.000 1.039 32 T CA 0.771 62.843 62.100 -0.048 0.000 1.142 32 T CB -0.454 68.382 68.868 -0.052 0.000 0.866 32 T HN 0.190 nan 8.240 nan 0.000 0.444 33 L N 0.378 121.551 121.223 -0.084 0.000 2.017 33 L HA -0.034 4.300 4.340 -0.009 0.000 0.208 33 L C 2.334 179.166 176.870 -0.062 0.000 1.073 33 L CA 1.081 55.853 54.840 -0.112 0.000 0.745 33 L CB -0.311 41.659 42.059 -0.149 0.000 0.894 33 L HN 0.203 nan 8.230 nan 0.000 0.432 34 L N -0.280 120.921 121.223 -0.037 0.000 2.042 34 L HA -0.256 4.078 4.340 -0.009 0.000 0.210 34 L C 2.402 179.258 176.870 -0.023 0.000 1.076 34 L CA 1.860 56.689 54.840 -0.019 0.000 0.749 34 L CB -0.478 41.570 42.059 -0.019 0.000 0.893 34 L HN 0.138 nan 8.230 nan 0.000 0.432 35 K N -1.279 119.104 120.400 -0.029 0.000 2.228 35 K HA -0.065 4.250 4.320 -0.009 0.000 0.202 35 K C 2.067 178.653 176.600 -0.023 0.000 1.051 35 K CA 0.611 56.883 56.287 -0.024 0.000 0.960 35 K CB -0.086 32.401 32.500 -0.022 0.000 0.743 35 K HN 0.412 nan 8.250 nan 0.000 0.458 36 Q N 0.992 120.772 119.800 -0.033 0.000 2.084 36 Q HA -0.085 4.250 4.340 -0.009 0.000 0.202 36 Q C 2.249 178.238 176.000 -0.019 0.000 0.978 36 Q CA 1.170 56.953 55.803 -0.033 0.000 0.844 36 Q CB -0.187 28.517 28.738 -0.056 0.000 0.898 36 Q HN 0.353 nan 8.270 nan 0.000 0.426 37 L N -0.175 121.040 121.223 -0.014 0.000 2.083 37 L HA -0.125 4.209 4.340 -0.009 0.000 0.209 37 L C 2.118 178.995 176.870 0.011 0.000 1.083 37 L CA 1.113 55.958 54.840 0.009 0.000 0.752 37 L CB -0.450 41.624 42.059 0.025 0.000 0.899 37 L HN 0.063 nan 8.230 nan 0.000 0.433 38 A N -1.499 121.322 122.820 0.001 0.000 2.238 38 A HA 0.052 4.366 4.320 -0.009 0.000 0.208 38 A C 1.146 178.729 177.584 -0.002 0.000 1.177 38 A CA 0.203 52.239 52.037 -0.001 0.000 0.804 38 A CB -0.173 18.820 19.000 -0.010 0.000 0.823 38 A HN 0.265 nan 8.150 nan 0.000 0.482 39 S N 0.183 115.881 115.700 -0.003 0.000 3.436 39 S HA -0.134 4.331 4.470 -0.009 0.000 0.393 39 S C -0.158 174.439 174.600 -0.005 0.000 0.914 39 S CA 1.286 59.484 58.200 -0.004 0.000 1.317 39 S CB -1.059 62.141 63.200 0.001 0.000 0.920 39 S HN 0.800 nan 8.310 nan 0.000 0.564 40 E N 0.199 120.394 120.200 -0.007 0.000 2.445 40 E HA 0.353 4.698 4.350 -0.009 0.000 0.273 40 E C -0.738 175.862 176.600 -0.000 0.000 0.961 40 E CA -1.180 55.218 56.400 -0.003 0.000 0.807 40 E CB 0.674 30.370 29.700 -0.006 0.000 1.362 40 E HN 0.256 nan 8.360 nan 0.000 0.453 41 D N 1.563 121.971 120.400 0.013 0.000 2.458 41 D HA 0.023 4.657 4.640 -0.009 0.000 0.243 41 D C 0.510 176.818 176.300 0.013 0.000 1.146 41 D CA 0.290 54.304 54.000 0.023 0.000 0.877 41 D CB 0.685 41.528 40.800 0.071 0.000 1.176 41 D HN 0.538 nan 8.370 nan 0.000 0.461 42 I N 0.449 121.009 120.570 -0.018 0.000 4.082 42 I HA 0.096 4.261 4.170 -0.009 0.000 0.337 42 I C 1.258 177.331 176.117 -0.072 0.000 1.352 42 I CA -0.288 60.992 61.300 -0.035 0.000 1.097 42 I CB 0.231 38.206 38.000 -0.042 0.000 1.048 42 I HN 0.178 nan 8.210 nan 0.000 0.393 43 S N -0.551 115.064 115.700 -0.142 0.000 2.593 43 S HA 0.073 4.538 4.470 -0.009 0.000 0.217 43 S C 0.808 175.151 174.600 -0.429 0.000 0.966 43 S CA 0.203 58.231 58.200 -0.287 0.000 0.914 43 S CB -0.815 62.170 63.200 -0.358 0.000 0.776 43 S HN 0.691 nan 8.310 nan 0.000 0.523 44 H N 0.029 119.089 119.070 -0.016 0.000 2.567 44 H HA 0.481 5.032 4.556 -0.009 0.000 0.267 44 H C -0.478 174.841 175.328 -0.016 0.000 1.148 44 H CA -0.616 55.423 56.048 -0.015 0.000 1.031 44 H CB 0.235 29.987 29.762 -0.016 0.000 1.691 44 H HN 0.325 nan 8.280 nan 0.000 0.588 45 I N 1.817 122.415 120.570 0.047 0.000 2.517 45 I HA -0.030 4.134 4.170 -0.009 0.000 0.285 45 I C 0.748 176.879 176.117 0.024 0.000 1.106 45 I CA 0.410 61.725 61.300 0.026 0.000 1.402 45 I CB 0.826 38.826 38.000 0.001 0.000 1.399 45 I HN 0.191 nan 8.210 nan 0.000 0.535 46 T N 7.208 121.777 114.554 0.026 0.000 2.928 46 T HA 0.420 4.765 4.350 -0.009 0.000 0.284 46 T C -2.251 172.462 174.700 0.021 0.000 1.008 46 T CA -1.604 60.510 62.100 0.023 0.000 1.057 46 T CB 1.026 69.907 68.868 0.023 0.000 1.018 46 T HN 0.281 nan 8.240 nan 0.000 0.493 47 P HA 0.168 nan 4.420 nan 0.000 0.265 47 P C -0.806 176.518 177.300 0.041 0.000 1.187 47 P CA -0.081 63.040 63.100 0.036 0.000 0.766 47 P CB 0.166 31.890 31.700 0.040 0.000 0.820 48 T N 3.354 117.940 114.554 0.054 0.000 2.729 48 T HA 0.218 4.562 4.350 -0.009 0.000 0.296 48 T C 0.000 174.752 174.700 0.087 0.000 0.928 48 T CA -0.442 61.694 62.100 0.060 0.000 1.045 48 T CB 0.112 69.021 68.868 0.069 0.000 0.902 48 T HN 0.334 nan 8.240 nan 0.000 0.500 49 Q N 1.983 121.826 119.800 0.071 0.000 2.256 49 Q HA 0.582 4.917 4.340 -0.009 0.000 0.257 49 Q C 1.116 177.177 176.000 0.102 0.000 0.936 49 Q CA -0.483 55.375 55.803 0.092 0.000 0.903 49 Q CB 1.776 30.553 28.738 0.065 0.000 1.263 49 Q HN 0.932 nan 8.270 nan 0.000 0.440 50 G N 2.272 111.170 108.800 0.163 0.000 2.559 50 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.282 50 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.282 50 G C -0.517 174.628 174.900 0.407 0.000 1.177 50 G CA 0.229 45.495 45.100 0.276 0.000 0.960 50 G HN 0.975 nan 8.290 nan 0.000 0.540 51 F N -1.166 118.805 119.950 0.034 0.000 2.842 51 F HA 0.718 5.240 4.527 -0.009 0.000 0.319 51 F C -1.371 174.403 175.800 -0.044 0.000 1.159 51 F CA -1.125 56.869 58.000 -0.010 0.000 0.902 51 F CB 0.856 39.841 39.000 -0.025 0.000 1.311 51 F HN 0.590 nan 8.300 nan 0.000 0.453 52 N N 1.847 120.470 118.700 -0.128 0.000 2.225 52 N HA 0.671 5.406 4.740 -0.009 0.000 0.298 52 N C -1.472 173.912 175.510 -0.211 0.000 1.076 52 N CA -0.528 52.370 53.050 -0.253 0.000 0.792 52 N CB 2.890 41.291 38.487 -0.143 0.000 1.498 52 N HN 0.883 nan 8.380 nan 0.000 0.474 53 I N -2.103 118.271 120.570 -0.327 0.000 2.474 53 I HA 0.628 4.793 4.170 -0.009 0.000 0.294 53 I C -0.662 175.307 176.117 -0.248 0.000 1.005 53 I CA -0.544 60.519 61.300 -0.396 0.000 1.113 53 I CB 1.794 39.428 38.000 -0.609 0.000 1.289 53 I HN 0.102 nan 8.210 nan 0.000 0.436 54 K N 3.787 124.072 120.400 -0.190 0.000 2.550 54 K HA 0.441 4.756 4.320 -0.009 0.000 0.252 54 K C -1.211 175.355 176.600 -0.056 0.000 0.943 54 K CA -0.650 55.574 56.287 -0.104 0.000 0.806 54 K CB 2.605 35.065 32.500 -0.068 0.000 1.289 54 K HN 0.748 nan 8.250 nan 0.000 0.435 55 S N 1.426 117.106 115.700 -0.033 0.000 2.537 55 S HA 0.477 4.941 4.470 -0.009 0.000 0.275 55 S C -0.554 174.057 174.600 0.019 0.000 1.272 55 S CA -0.688 57.517 58.200 0.008 0.000 1.050 55 S CB 1.291 64.498 63.200 0.012 0.000 0.961 55 S HN 0.277 nan 8.310 nan 0.000 0.496 56 V N 3.144 123.084 119.914 0.043 0.000 2.668 56 V HA 0.318 4.432 4.120 -0.009 0.000 0.304 56 V C -0.744 175.393 176.094 0.071 0.000 1.071 56 V CA -0.788 61.541 62.300 0.049 0.000 0.894 56 V CB 2.125 33.980 31.823 0.053 0.000 1.008 56 V HN 0.776 nan 8.190 nan 0.000 0.425 57 Q N 2.161 121.999 119.800 0.064 0.000 2.279 57 Q HA 0.644 4.979 4.340 -0.009 0.000 0.256 57 Q C -0.343 175.712 176.000 0.092 0.000 0.937 57 Q CA 0.352 56.202 55.803 0.079 0.000 0.933 57 Q CB 1.645 30.414 28.738 0.052 0.000 1.189 57 Q HN 0.774 nan 8.270 nan 0.000 0.417 58 S N 2.626 118.407 115.700 0.136 0.000 2.619 58 S HA 0.238 4.702 4.470 -0.009 0.000 0.280 58 S C -0.664 174.052 174.600 0.192 0.000 1.150 58 S CA -0.297 57.987 58.200 0.141 0.000 0.978 58 S CB 0.664 63.947 63.200 0.139 0.000 1.041 58 S HN 0.779 nan 8.310 nan 0.000 0.485 59 Q N 2.260 122.136 119.800 0.127 0.000 2.374 59 Q HA -0.216 4.118 4.340 -0.009 0.000 0.218 59 Q C 0.789 176.798 176.000 0.015 0.000 0.691 59 Q CA 1.362 57.237 55.803 0.119 0.000 1.340 59 Q CB -1.664 27.206 28.738 0.221 0.000 1.498 59 Q HN 1.837 nan 8.270 nan 0.000 0.739 60 G N -1.015 107.769 108.800 -0.027 0.000 2.168 60 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.197 60 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.197 60 G C -0.266 174.445 174.900 -0.315 0.000 0.997 60 G CA 0.042 45.027 45.100 -0.192 0.000 0.658 60 G HN 0.188 nan 8.290 nan 0.000 0.513 61 F N 1.686 121.645 119.950 0.014 0.000 2.480 61 F HA 0.564 5.086 4.527 -0.007 0.000 0.329 61 F C 0.808 176.623 175.800 0.025 0.000 1.091 61 F CA -1.062 56.949 58.000 0.017 0.000 0.972 61 F CB 1.546 40.557 39.000 0.018 0.000 1.150 61 F HN -0.042 nan 8.300 nan 0.000 0.467 62 K N 4.795 125.331 120.400 0.226 0.000 2.250 62 K HA 0.380 4.695 4.320 -0.009 0.000 0.280 62 K C -1.235 175.457 176.600 0.154 0.000 1.098 62 K CA -0.052 56.324 56.287 0.149 0.000 0.916 62 K CB 0.495 33.056 32.500 0.102 0.000 1.209 62 K HN 0.658 nan 8.250 nan 0.000 0.461 63 L N 3.503 124.805 121.223 0.132 0.000 2.257 63 L HA 0.239 4.573 4.340 -0.009 0.000 0.290 63 L C -0.152 176.784 176.870 0.110 0.000 1.044 63 L CA -0.678 54.231 54.840 0.115 0.000 0.810 63 L CB 0.630 42.748 42.059 0.099 0.000 1.193 63 L HN 0.454 nan 8.230 nan 0.000 0.425 64 N N 3.818 122.605 118.700 0.145 0.000 2.469 64 N HA 0.198 4.933 4.740 -0.009 0.000 0.239 64 N C -0.567 175.094 175.510 0.252 0.000 1.053 64 N CA -0.213 52.938 53.050 0.167 0.000 0.937 64 N CB 1.772 40.413 38.487 0.258 0.000 1.163 64 N HN 0.213 nan 8.380 nan 0.000 0.509 65 V N 2.221 122.220 119.914 0.141 0.000 2.432 65 V HA 0.247 4.362 4.120 -0.009 0.000 0.275 65 V C -0.348 175.830 176.094 0.139 0.000 1.043 65 V CA -0.691 61.718 62.300 0.182 0.000 0.925 65 V CB 0.342 32.222 31.823 0.096 0.000 0.985 65 V HN 0.487 nan 8.190 nan 0.000 0.466 66 W N 2.849 124.159 121.300 0.016 0.000 2.291 66 W HA 0.475 5.130 4.660 -0.009 0.000 0.312 66 W C -0.032 176.448 176.519 -0.066 0.000 1.061 66 W CA -0.953 56.394 57.345 0.003 0.000 1.296 66 W CB 0.763 30.203 29.460 -0.034 0.000 1.223 66 W HN 0.557 nan 8.180 nan 0.000 0.421 67 D N 3.703 124.166 120.400 0.104 0.000 2.412 67 D HA 0.399 5.033 4.640 -0.009 0.000 0.224 67 D C -0.917 175.400 176.300 0.029 0.000 1.093 67 D CA -0.230 53.787 54.000 0.029 0.000 0.850 67 D CB 0.422 41.224 40.800 0.004 0.000 1.046 67 D HN 0.153 nan 8.370 nan 0.000 0.507 68 I N 2.541 123.073 120.570 -0.063 0.000 2.460 68 I HA 0.421 4.586 4.170 -0.009 0.000 0.298 68 I C 1.345 177.517 176.117 0.090 0.000 0.989 68 I CA -0.834 60.427 61.300 -0.064 0.000 1.173 68 I CB 2.015 39.794 38.000 -0.369 0.000 1.338 68 I HN 0.426 nan 8.210 nan 0.000 0.456 69 G N 3.030 111.955 108.800 0.208 0.000 2.321 69 G HA2 0.319 4.274 3.960 -0.009 0.000 0.237 69 G HA3 0.319 4.274 3.960 -0.009 0.000 0.237 69 G C 0.721 175.880 174.900 0.433 0.000 1.282 69 G CA 0.090 45.346 45.100 0.260 0.000 0.886 69 G HN 0.961 nan 8.290 nan 0.000 0.528 70 G N 1.502 110.516 108.800 0.358 0.000 3.441 70 G HA2 0.389 4.344 3.960 -0.009 0.000 0.263 70 G HA3 0.389 4.344 3.960 -0.009 0.000 0.263 70 G C 0.467 175.526 174.900 0.265 0.000 1.014 70 G CA -0.131 45.266 45.100 0.496 0.000 0.833 70 G HN 0.767 nan 8.290 nan 0.000 0.514 71 L N -1.713 119.612 121.223 0.171 0.000 2.464 71 L HA 0.556 4.891 4.340 -0.009 0.000 0.264 71 L C 1.610 178.486 176.870 0.010 0.000 1.199 71 L CA -0.809 54.082 54.840 0.085 0.000 0.818 71 L CB 0.104 42.207 42.059 0.074 0.000 1.102 71 L HN 0.048 nan 8.230 nan 0.000 0.473 72 R N 0.798 121.286 120.500 -0.019 0.000 2.113 72 R HA -0.262 4.073 4.340 -0.009 0.000 0.244 72 R C 1.946 178.194 176.300 -0.087 0.000 1.142 72 R CA 2.302 58.358 56.100 -0.073 0.000 0.953 72 R CB -0.124 30.150 30.300 -0.043 0.000 0.860 72 R HN 0.878 nan 8.270 nan 0.000 0.438 73 K N 1.104 121.483 120.400 -0.035 0.000 2.209 73 K HA -0.125 4.189 4.320 -0.009 0.000 0.204 73 K C 1.743 178.327 176.600 -0.027 0.000 1.048 73 K CA 1.858 58.129 56.287 -0.027 0.000 0.940 73 K CB -0.183 32.323 32.500 0.010 0.000 0.729 73 K HN 0.594 nan 8.250 nan 0.000 0.451 74 I N -3.588 116.990 120.570 0.014 0.000 4.018 74 I HA 0.171 4.335 4.170 -0.009 0.000 0.337 74 I C 1.118 177.245 176.117 0.016 0.000 1.327 74 I CA -0.407 60.966 61.300 0.121 0.000 1.100 74 I CB 0.084 38.270 38.000 0.309 0.000 1.025 74 I HN -0.097 nan 8.210 nan 0.000 0.396 75 R N 1.944 122.273 120.500 -0.285 0.000 2.154 75 R HA -0.107 4.228 4.340 -0.009 0.000 0.248 75 R C -0.596 175.414 176.300 -0.483 0.000 1.155 75 R CA 1.505 57.100 56.100 -0.841 0.000 0.979 75 R CB -2.029 27.679 30.300 -0.987 0.000 0.869 75 R HN 0.418 nan 8.270 nan 0.000 0.452 76 P HA -0.131 nan 4.420 nan 0.000 0.226 76 P C 0.438 177.609 177.300 -0.215 0.000 1.146 76 P CA 1.170 64.115 63.100 -0.259 0.000 0.773 76 P CB -0.154 31.352 31.700 -0.324 0.000 0.772 77 Y N -3.547 116.764 120.300 0.018 0.000 2.523 77 Y HA -0.033 4.512 4.550 -0.009 0.000 0.279 77 Y C 1.892 177.919 175.900 0.211 0.000 1.139 77 Y CA -0.397 57.752 58.100 0.082 0.000 1.296 77 Y CB -0.305 38.261 38.460 0.176 0.000 1.045 77 Y HN -0.076 nan 8.280 nan 0.000 0.538 78 W N 0.964 122.360 121.300 0.159 0.000 2.302 78 W HA -0.230 4.422 4.660 -0.013 0.000 0.320 78 W C 2.301 178.522 176.519 -0.495 0.000 1.241 78 W CA 1.150 58.555 57.345 0.100 0.000 1.264 78 W CB -1.194 28.376 29.460 0.183 0.000 1.154 78 W HN 0.034 nan 8.180 nan 0.000 0.483 79 R N 0.281 120.439 120.500 -0.571 0.000 2.159 79 R HA -0.236 4.099 4.340 -0.009 0.000 0.252 79 R C 2.174 178.019 176.300 -0.758 0.000 1.144 79 R CA 2.616 58.054 56.100 -1.103 0.000 0.961 79 R CB -1.075 28.999 30.300 -0.377 0.000 0.877 79 R HN 0.249 nan 8.270 nan 0.000 0.444 80 S N -0.746 114.683 115.700 -0.452 0.000 2.547 80 S HA -0.115 4.349 4.470 -0.009 0.000 0.235 80 S C 1.201 175.439 174.600 -0.603 0.000 0.980 80 S CA 0.801 58.723 58.200 -0.464 0.000 0.941 80 S CB -0.205 62.738 63.200 -0.428 0.000 0.763 80 S HN 0.412 nan 8.310 nan 0.000 0.532 81 Y N -0.663 119.436 120.300 -0.334 0.000 2.442 81 Y HA 0.400 4.944 4.550 -0.010 0.000 0.250 81 Y C 1.306 177.106 175.900 -0.166 0.000 1.113 81 Y CA -0.816 57.102 58.100 -0.304 0.000 1.273 81 Y CB -0.187 38.123 38.460 -0.250 0.000 1.138 81 Y HN 0.144 nan 8.280 nan 0.000 0.522 82 F N 0.957 120.911 119.950 0.006 0.000 2.307 82 F HA -0.135 4.388 4.527 -0.006 0.000 0.301 82 F C 1.241 176.991 175.800 -0.084 0.000 1.076 82 F CA 0.300 58.284 58.000 -0.027 0.000 1.383 82 F CB -0.995 38.010 39.000 0.008 0.000 1.055 82 F HN -0.023 nan 8.300 nan 0.000 0.526 83 E N 1.469 121.700 120.200 0.052 0.000 2.498 83 E HA -0.077 4.268 4.350 -0.009 0.000 0.252 83 E C 0.758 177.317 176.600 -0.068 0.000 1.025 83 E CA 0.371 56.759 56.400 -0.020 0.000 0.938 83 E CB -0.569 29.089 29.700 -0.070 0.000 0.947 83 E HN 0.190 nan 8.360 nan 0.000 0.478 84 N N 2.755 121.434 118.700 -0.035 0.000 2.782 84 N HA -0.184 4.550 4.740 -0.009 0.000 0.251 84 N C -0.921 174.555 175.510 -0.055 0.000 1.101 84 N CA 0.997 54.022 53.050 -0.042 0.000 0.764 84 N CB -0.854 37.606 38.487 -0.045 0.000 1.122 84 N HN 0.416 nan 8.380 nan 0.000 0.561 85 T N 0.691 115.215 114.554 -0.050 0.000 2.834 85 T HA 0.063 4.408 4.350 -0.009 0.000 0.298 85 T C 1.088 175.769 174.700 -0.032 0.000 0.966 85 T CA -0.208 61.862 62.100 -0.050 0.000 1.141 85 T CB 1.037 69.888 68.868 -0.029 0.000 0.905 85 T HN 0.052 nan 8.240 nan 0.000 0.535 86 D N 2.027 122.412 120.400 -0.024 0.000 2.149 86 D HA 0.108 4.743 4.640 -0.009 0.000 0.206 86 D C 0.386 176.669 176.300 -0.028 0.000 0.967 86 D CA 0.874 54.857 54.000 -0.028 0.000 0.848 86 D CB 0.375 41.157 40.800 -0.030 0.000 0.998 86 D HN 0.336 nan 8.370 nan 0.000 0.474 87 I N 0.781 121.345 120.570 -0.010 0.000 2.498 87 I HA 0.166 4.330 4.170 -0.009 0.000 0.290 87 I C -1.067 175.070 176.117 0.033 0.000 1.032 87 I CA -0.826 60.483 61.300 0.016 0.000 1.073 87 I CB 2.653 40.665 38.000 0.020 0.000 1.251 87 I HN -0.216 nan 8.210 nan 0.000 0.426 88 L N 7.918 129.167 121.223 0.043 0.000 2.257 88 L HA 0.583 4.917 4.340 -0.009 0.000 0.290 88 L C -0.821 176.094 176.870 0.074 0.000 1.044 88 L CA 0.148 55.012 54.840 0.041 0.000 0.810 88 L CB 0.342 42.405 42.059 0.007 0.000 1.193 88 L HN 0.392 nan 8.230 nan 0.000 0.425 89 I N 5.787 126.404 120.570 0.078 0.000 2.336 89 I HA 0.229 4.394 4.170 -0.009 0.000 0.292 89 I C -1.249 174.938 176.117 0.116 0.000 0.991 89 I CA -0.625 60.728 61.300 0.088 0.000 1.227 89 I CB 1.134 39.213 38.000 0.131 0.000 1.366 89 I HN 0.579 nan 8.210 nan 0.000 0.466 90 Y N 6.741 127.035 120.300 -0.009 0.000 2.331 90 Y HA 0.547 5.095 4.550 -0.003 0.000 0.334 90 Y C -0.848 175.091 175.900 0.065 0.000 0.960 90 Y CA -0.679 57.420 58.100 -0.002 0.000 1.130 90 Y CB 1.366 39.806 38.460 -0.033 0.000 1.164 90 Y HN 0.218 nan 8.280 nan 0.000 0.458 91 V N 7.722 127.437 119.914 -0.331 0.000 2.435 91 V HA 0.468 4.583 4.120 -0.009 0.000 0.290 91 V C -0.186 175.813 176.094 -0.159 0.000 1.030 91 V CA -0.738 61.507 62.300 -0.091 0.000 0.881 91 V CB 1.454 33.243 31.823 -0.057 0.000 0.983 91 V HN 0.644 nan 8.190 nan 0.000 0.445 92 I N 2.714 123.306 120.570 0.037 0.000 2.509 92 I HA 0.345 4.510 4.170 -0.009 0.000 0.293 92 I C -0.434 175.754 176.117 0.119 0.000 1.020 92 I CA -0.588 60.770 61.300 0.097 0.000 1.088 92 I CB 2.126 40.217 38.000 0.151 0.000 1.267 92 I HN 0.521 nan 8.210 nan 0.000 0.430 93 D N 4.075 124.558 120.400 0.139 0.000 2.383 93 D HA 0.082 4.717 4.640 -0.009 0.000 0.245 93 D C 0.926 177.370 176.300 0.241 0.000 1.263 93 D CA 0.373 54.454 54.000 0.134 0.000 0.936 93 D CB 0.928 41.783 40.800 0.091 0.000 1.053 93 D HN 0.443 nan 8.370 nan 0.000 0.507 94 S N 2.469 118.300 115.700 0.217 0.000 2.419 94 S HA -0.121 4.344 4.470 -0.009 0.000 0.233 94 S C 1.538 176.287 174.600 0.249 0.000 1.016 94 S CA 0.942 59.321 58.200 0.299 0.000 0.974 94 S CB 0.180 63.488 63.200 0.180 0.000 0.786 94 S HN 0.620 nan 8.310 nan 0.000 0.492 95 A N 0.613 123.500 122.820 0.111 0.000 2.532 95 A HA 0.275 4.589 4.320 -0.009 0.000 0.273 95 A C 0.312 177.865 177.584 -0.053 0.000 1.342 95 A CA -0.160 51.892 52.037 0.026 0.000 0.929 95 A CB 0.069 19.081 19.000 0.020 0.000 1.051 95 A HN 0.172 nan 8.150 nan 0.000 0.521 96 D N -0.322 120.011 120.400 -0.111 0.000 2.613 96 D HA 0.251 4.886 4.640 -0.009 0.000 0.312 96 D C 1.122 177.096 176.300 -0.544 0.000 1.202 96 D CA -0.322 53.555 54.000 -0.204 0.000 0.825 96 D CB 0.080 40.836 40.800 -0.074 0.000 1.113 96 D HN 0.257 nan 8.370 nan 0.000 0.502 97 R N 0.455 120.473 120.500 -0.803 0.000 2.139 97 R HA -0.167 4.167 4.340 -0.009 0.000 0.243 97 R C 1.655 177.545 176.300 -0.683 0.000 1.145 97 R CA 1.022 56.310 56.100 -1.354 0.000 0.976 97 R CB 0.172 30.057 30.300 -0.691 0.000 0.866 97 R HN 0.010 nan 8.270 nan 0.000 0.449 98 K N 0.833 121.027 120.400 -0.344 0.000 2.218 98 K HA -0.110 4.204 4.320 -0.009 0.000 0.205 98 K C 1.338 177.888 176.600 -0.084 0.000 1.046 98 K CA 1.437 57.630 56.287 -0.157 0.000 0.933 98 K CB 0.173 32.611 32.500 -0.103 0.000 0.728 98 K HN 0.102 nan 8.250 nan 0.000 0.454 99 R N -1.089 119.361 120.500 -0.083 0.000 2.432 99 R HA 0.111 4.446 4.340 -0.009 0.000 0.260 99 R C 1.079 177.502 176.300 0.205 0.000 0.935 99 R CA -0.172 55.959 56.100 0.052 0.000 1.080 99 R CB 0.142 30.477 30.300 0.058 0.000 1.155 99 R HN 0.092 nan 8.270 nan 0.000 0.531 100 F N 2.227 122.201 119.950 0.040 0.000 2.115 100 F HA -0.238 4.286 4.527 -0.005 0.000 0.300 100 F C 2.417 178.241 175.800 0.039 0.000 1.092 100 F CA 1.281 59.307 58.000 0.043 0.000 1.245 100 F CB -0.561 38.458 39.000 0.032 0.000 0.995 100 F HN 0.179 nan 8.300 nan 0.000 0.481 101 E N 0.044 120.382 120.200 0.230 0.000 2.072 101 E HA -0.213 4.132 4.350 -0.009 0.000 0.191 101 E C 2.212 178.873 176.600 0.102 0.000 0.985 101 E CA 1.055 57.531 56.400 0.127 0.000 0.801 101 E CB -0.161 29.591 29.700 0.088 0.000 0.750 101 E HN 0.503 nan 8.360 nan 0.000 0.452 102 E N -0.379 119.887 120.200 0.110 0.000 2.072 102 E HA -0.164 4.180 4.350 -0.009 0.000 0.191 102 E C 1.974 178.653 176.600 0.131 0.000 0.985 102 E CA 1.465 57.922 56.400 0.095 0.000 0.801 102 E CB -0.034 29.715 29.700 0.081 0.000 0.750 102 E HN 0.160 nan 8.360 nan 0.000 0.452 103 T N -0.797 113.868 114.554 0.186 0.000 2.857 103 T HA -0.041 4.304 4.350 -0.009 0.000 0.266 103 T C 1.692 176.498 174.700 0.177 0.000 1.048 103 T CA 1.322 63.577 62.100 0.258 0.000 1.139 103 T CB -0.464 68.596 68.868 0.320 0.000 0.874 103 T HN 0.355 nan 8.240 nan 0.000 0.455 104 G N 1.046 109.908 108.800 0.104 0.000 2.513 104 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.219 104 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.219 104 G C 1.460 176.357 174.900 -0.005 0.000 1.160 104 G CA 1.505 46.613 45.100 0.013 0.000 0.767 104 G HN 0.715 nan 8.290 nan 0.000 0.571 105 Q N -0.245 119.573 119.800 0.030 0.000 2.083 105 Q HA -0.022 4.313 4.340 -0.009 0.000 0.198 105 Q C 2.219 178.234 176.000 0.026 0.000 0.969 105 Q CA 1.646 57.458 55.803 0.015 0.000 0.838 105 Q CB -0.255 28.494 28.738 0.019 0.000 0.900 105 Q HN 0.351 nan 8.270 nan 0.000 0.436 106 E N 0.783 121.033 120.200 0.083 0.000 2.085 106 E HA -0.186 4.159 4.350 -0.009 0.000 0.194 106 E C 2.076 178.735 176.600 0.098 0.000 0.994 106 E CA 1.142 57.635 56.400 0.154 0.000 0.801 106 E CB -0.378 29.510 29.700 0.314 0.000 0.743 106 E HN 0.390 nan 8.360 nan 0.000 0.453 107 L N 1.304 122.475 121.223 -0.087 0.000 2.012 107 L HA -0.156 4.178 4.340 -0.009 0.000 0.210 107 L C 2.185 178.914 176.870 -0.234 0.000 1.073 107 L CA 2.085 56.679 54.840 -0.410 0.000 0.748 107 L CB -0.943 40.732 42.059 -0.641 0.000 0.891 107 L HN 0.064 nan 8.230 nan 0.000 0.431 108 T N -1.123 113.340 114.554 -0.152 0.000 2.833 108 T HA -0.174 4.171 4.350 -0.009 0.000 0.269 108 T C 1.691 176.343 174.700 -0.080 0.000 1.054 108 T CA 1.645 63.671 62.100 -0.123 0.000 1.135 108 T CB -0.304 68.509 68.868 -0.093 0.000 0.869 108 T HN 0.474 nan 8.240 nan 0.000 0.466 109 E N 0.633 120.812 120.200 -0.035 0.000 2.152 109 E HA 0.062 4.407 4.350 -0.009 0.000 0.192 109 E C 2.145 178.748 176.600 0.004 0.000 0.983 109 E CA 0.442 56.844 56.400 0.002 0.000 0.818 109 E CB -0.226 29.500 29.700 0.043 0.000 0.758 109 E HN 0.411 nan 8.360 nan 0.000 0.467 110 L N 0.641 121.861 121.223 -0.005 0.000 2.017 110 L HA -0.192 4.143 4.340 -0.009 0.000 0.208 110 L C 2.279 179.051 176.870 -0.163 0.000 1.073 110 L CA 1.013 55.808 54.840 -0.074 0.000 0.745 110 L CB -0.267 41.749 42.059 -0.072 0.000 0.894 110 L HN 0.192 nan 8.230 nan 0.000 0.432 111 L N -0.887 120.245 121.223 -0.151 0.000 2.376 111 L HA -0.134 4.201 4.340 -0.009 0.000 0.219 111 L C 2.118 178.922 176.870 -0.111 0.000 1.133 111 L CA 0.704 55.455 54.840 -0.148 0.000 0.816 111 L CB -0.404 41.557 42.059 -0.163 0.000 0.933 111 L HN 0.301 nan 8.230 nan 0.000 0.449 112 E N -0.308 119.839 120.200 -0.088 0.000 2.285 112 E HA -0.053 4.292 4.350 -0.009 0.000 0.194 112 E C 0.383 176.953 176.600 -0.050 0.000 0.997 112 E CA 0.015 56.381 56.400 -0.057 0.000 0.845 112 E CB 0.314 29.993 29.700 -0.036 0.000 0.782 112 E HN 0.276 nan 8.360 nan 0.000 0.491 113 E N 1.497 121.652 120.200 -0.076 0.000 2.493 113 E HA -0.130 4.215 4.350 -0.009 0.000 0.255 113 E C 0.747 177.304 176.600 -0.072 0.000 0.999 113 E CA 0.327 56.685 56.400 -0.070 0.000 0.934 113 E CB 0.878 30.451 29.700 -0.211 0.000 0.940 113 E HN 0.333 nan 8.360 nan 0.000 0.473 114 E N 4.212 124.406 120.200 -0.010 0.000 2.077 114 E HA -0.220 4.125 4.350 -0.009 0.000 0.193 114 E C 0.831 177.426 176.600 -0.008 0.000 0.989 114 E CA 1.174 57.571 56.400 -0.006 0.000 0.800 114 E CB 0.155 29.865 29.700 0.015 0.000 0.746 114 E HN 0.309 nan 8.360 nan 0.000 0.452 115 K N -0.011 120.404 120.400 0.026 0.000 2.362 115 K HA -0.007 4.308 4.320 -0.009 0.000 0.200 115 K C 1.737 178.318 176.600 -0.032 0.000 1.046 115 K CA 0.594 56.908 56.287 0.045 0.000 0.952 115 K CB 0.101 32.706 32.500 0.175 0.000 0.753 115 K HN 0.240 nan 8.250 nan 0.000 0.466 116 L N 1.075 122.213 121.223 -0.142 0.000 2.667 116 L HA 0.079 4.414 4.340 -0.009 0.000 0.232 116 L C 0.233 177.035 176.870 -0.115 0.000 1.138 116 L CA -0.444 54.283 54.840 -0.189 0.000 0.921 116 L CB 0.222 42.054 42.059 -0.379 0.000 1.180 116 L HN 0.043 nan 8.230 nan 0.000 0.487 117 S N -1.728 113.927 115.700 -0.076 0.000 2.558 117 S HA -0.049 4.416 4.470 -0.009 0.000 0.293 117 S C 1.138 175.716 174.600 -0.037 0.000 1.292 117 S CA -0.278 57.892 58.200 -0.050 0.000 1.063 117 S CB 0.695 63.876 63.200 -0.032 0.000 0.831 117 S HN 0.402 nan 8.310 nan 0.000 0.499 118 C N 1.073 120.357 119.300 -0.026 0.000 5.189 118 C HA -0.152 4.303 4.460 -0.009 0.000 0.253 118 C C 0.748 175.731 174.990 -0.011 0.000 1.601 118 C CA 0.437 59.447 59.018 -0.013 0.000 1.533 118 C CB -2.575 25.157 27.740 -0.014 0.000 2.164 118 C HN 0.896 nan 8.230 nan 0.000 0.604 119 V N 2.530 122.431 119.914 -0.023 0.000 2.470 119 V HA 0.231 4.346 4.120 -0.009 0.000 0.276 119 V C -1.638 174.469 176.094 0.020 0.000 1.040 119 V CA -0.336 61.953 62.300 -0.018 0.000 1.008 119 V CB 0.818 32.616 31.823 -0.042 0.000 0.990 119 V HN 0.148 nan 8.190 nan 0.000 0.477 120 P HA 0.063 nan 4.420 nan 0.000 0.264 120 P C -0.641 176.778 177.300 0.198 0.000 1.193 120 P CA 0.353 63.533 63.100 0.133 0.000 0.763 120 P CB 0.653 32.367 31.700 0.024 0.000 0.810 121 V N 5.896 125.970 119.914 0.266 0.000 2.495 121 V HA 0.492 4.606 4.120 -0.009 0.000 0.298 121 V C -0.900 175.256 176.094 0.103 0.000 1.031 121 V CA -0.980 61.417 62.300 0.162 0.000 0.871 121 V CB 1.449 33.300 31.823 0.046 0.000 0.988 121 V HN 0.290 nan 8.190 nan 0.000 0.432 122 L N 7.784 129.006 121.223 -0.002 0.000 2.296 122 L HA 0.680 5.015 4.340 -0.009 0.000 0.286 122 L C -0.655 176.073 176.870 -0.238 0.000 1.023 122 L CA 0.198 54.844 54.840 -0.324 0.000 0.812 122 L CB 1.384 43.245 42.059 -0.331 0.000 1.223 122 L HN 0.623 nan 8.230 nan 0.000 0.421 123 I N 5.515 125.937 120.570 -0.247 0.000 2.331 123 I HA 0.296 4.461 4.170 -0.009 0.000 0.292 123 I C -0.754 175.255 176.117 -0.180 0.000 0.998 123 I CA 0.151 61.396 61.300 -0.092 0.000 1.267 123 I CB 0.915 38.903 38.000 -0.021 0.000 1.386 123 I HN 0.402 nan 8.210 nan 0.000 0.476 124 F N 5.311 125.270 119.950 0.016 0.000 2.371 124 F HA 0.499 5.021 4.527 -0.008 0.000 0.363 124 F C 0.653 176.458 175.800 0.007 0.000 1.122 124 F CA -0.950 57.048 58.000 -0.004 0.000 1.129 124 F CB 1.148 40.144 39.000 -0.008 0.000 1.173 124 F HN 0.477 nan 8.300 nan 0.000 0.489 125 A N 4.344 127.300 122.820 0.227 0.000 2.671 125 A HA 0.248 4.562 4.320 -0.009 0.000 0.306 125 A C 0.235 177.901 177.584 0.137 0.000 1.473 125 A CA -0.297 51.825 52.037 0.141 0.000 1.155 125 A CB -0.779 18.274 19.000 0.088 0.000 1.123 125 A HN 0.702 nan 8.150 nan 0.000 0.545 126 N N 1.347 120.114 118.700 0.111 0.000 2.495 126 N HA 0.331 5.066 4.740 -0.009 0.000 0.280 126 N C -0.147 175.386 175.510 0.037 0.000 1.168 126 N CA -0.161 52.911 53.050 0.038 0.000 0.978 126 N CB 0.307 38.787 38.487 -0.012 0.000 1.191 126 N HN 0.495 nan 8.380 nan 0.000 0.497 127 K N 0.231 120.633 120.400 0.004 0.000 3.200 127 K HA -0.160 4.155 4.320 -0.009 0.000 0.272 127 K C -0.126 176.488 176.600 0.024 0.000 1.150 127 K CA 0.188 56.480 56.287 0.009 0.000 0.801 127 K CB -1.253 31.258 32.500 0.018 0.000 1.269 127 K HN 0.650 nan 8.250 nan 0.000 0.500 128 Q N 0.331 120.145 119.800 0.024 0.000 2.435 128 Q HA -0.097 4.237 4.340 -0.009 0.000 0.207 128 Q C 1.187 177.200 176.000 0.021 0.000 0.956 128 Q CA 1.852 57.675 55.803 0.032 0.000 0.917 128 Q CB 0.011 28.772 28.738 0.038 0.000 0.997 128 Q HN 0.695 nan 8.270 nan 0.000 0.497 129 D N -0.747 119.659 120.400 0.009 0.000 2.384 129 D HA -0.102 4.533 4.640 -0.009 0.000 0.222 129 D C 0.634 176.937 176.300 0.006 0.000 0.976 129 D CA 0.581 54.584 54.000 0.004 0.000 0.915 129 D CB 0.110 40.907 40.800 -0.006 0.000 0.896 129 D HN 0.079 nan 8.370 nan 0.000 0.523 130 L N 0.034 121.264 121.223 0.011 0.000 2.365 130 L HA 0.325 4.659 4.340 -0.009 0.000 0.267 130 L C 1.255 178.134 176.870 0.015 0.000 1.033 130 L CA -0.980 53.867 54.840 0.010 0.000 0.802 130 L CB 1.588 43.653 42.059 0.010 0.000 1.267 130 L HN 0.074 nan 8.230 nan 0.000 0.457 131 L N -0.862 120.368 121.223 0.010 0.000 2.189 131 L HA 0.044 4.379 4.340 -0.009 0.000 0.199 131 L C 2.098 178.977 176.870 0.015 0.000 1.074 131 L CA 1.202 56.049 54.840 0.011 0.000 0.783 131 L CB -0.950 41.113 42.059 0.005 0.000 0.955 131 L HN 0.767 nan 8.230 nan 0.000 0.460 132 T N -0.428 114.131 114.554 0.009 0.000 3.219 132 T HA 0.188 4.532 4.350 -0.009 0.000 0.264 132 T C 0.842 175.559 174.700 0.028 0.000 1.178 132 T CA 0.184 62.288 62.100 0.007 0.000 1.057 132 T CB -1.172 67.687 68.868 -0.016 0.000 0.919 132 T HN 0.531 nan 8.240 nan 0.000 0.545 133 A N 1.091 123.936 122.820 0.042 0.000 2.396 133 A HA 0.685 5.000 4.320 -0.009 0.000 0.279 133 A C 0.796 178.439 177.584 0.099 0.000 1.165 133 A CA -0.272 51.809 52.037 0.073 0.000 0.824 133 A CB -0.403 18.633 19.000 0.061 0.000 1.100 133 A HN 0.805 nan 8.150 nan 0.000 0.516 134 A N 5.942 128.861 122.820 0.164 0.000 2.409 134 A HA 0.595 4.910 4.320 -0.009 0.000 0.262 134 A C -2.022 175.641 177.584 0.131 0.000 1.113 134 A CA -1.344 50.803 52.037 0.183 0.000 0.790 134 A CB -0.242 18.960 19.000 0.336 0.000 1.046 134 A HN 0.679 nan 8.150 nan 0.000 0.496 135 P HA 0.149 nan 4.420 nan 0.000 0.272 135 P C 0.885 178.212 177.300 0.046 0.000 1.230 135 P CA 0.410 63.547 63.100 0.062 0.000 0.788 135 P CB 0.863 32.594 31.700 0.052 0.000 0.949 136 A N 2.181 125.024 122.820 0.039 0.000 1.948 136 A HA -0.201 4.114 4.320 -0.009 0.000 0.220 136 A C 2.344 179.944 177.584 0.027 0.000 1.177 136 A CA 2.249 54.301 52.037 0.025 0.000 0.636 136 A CB -1.740 17.276 19.000 0.027 0.000 0.815 136 A HN 0.580 nan 8.150 nan 0.000 0.449 137 S N -0.732 114.992 115.700 0.041 0.000 2.377 137 S HA -0.267 4.197 4.470 -0.009 0.000 0.224 137 S C 2.011 176.641 174.600 0.050 0.000 1.042 137 S CA 1.717 59.951 58.200 0.056 0.000 1.086 137 S CB -0.400 62.829 63.200 0.049 0.000 0.995 137 S HN 0.761 nan 8.310 nan 0.000 0.428 138 E N 0.515 120.735 120.200 0.033 0.000 2.072 138 E HA -0.111 4.234 4.350 -0.009 0.000 0.191 138 E C 2.075 178.650 176.600 -0.041 0.000 0.985 138 E CA 0.970 57.384 56.400 0.023 0.000 0.801 138 E CB -0.167 29.566 29.700 0.053 0.000 0.750 138 E HN 0.527 nan 8.360 nan 0.000 0.452 139 I N 1.119 121.624 120.570 -0.108 0.000 2.179 139 I HA -0.247 3.918 4.170 -0.009 0.000 0.242 139 I C 2.696 178.700 176.117 -0.188 0.000 1.088 139 I CA 0.926 62.064 61.300 -0.270 0.000 1.357 139 I CB -0.531 37.281 38.000 -0.313 0.000 1.051 139 I HN 0.111 nan 8.210 nan 0.000 0.409 140 A N 2.010 124.771 122.820 -0.099 0.000 1.859 140 A HA -0.295 4.020 4.320 -0.009 0.000 0.218 140 A C 2.153 179.667 177.584 -0.116 0.000 1.209 140 A CA 2.612 54.583 52.037 -0.111 0.000 0.639 140 A CB -0.901 18.103 19.000 0.007 0.000 0.835 140 A HN 0.624 nan 8.150 nan 0.000 0.450 141 E N -0.349 119.898 120.200 0.077 0.000 2.358 141 E HA 0.189 4.533 4.350 -0.009 0.000 0.195 141 E C 1.641 178.252 176.600 0.020 0.000 1.010 141 E CA 0.930 57.420 56.400 0.150 0.000 0.856 141 E CB -1.039 28.798 29.700 0.228 0.000 0.795 141 E HN 0.395 nan 8.360 nan 0.000 0.504 142 G N 1.214 109.993 108.800 -0.036 0.000 2.462 142 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.220 142 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.220 142 G C 1.219 176.065 174.900 -0.090 0.000 1.121 142 G CA 0.805 45.868 45.100 -0.063 0.000 0.758 142 G HN 0.321 nan 8.290 nan 0.000 0.559 143 L N 0.118 121.258 121.223 -0.138 0.000 2.910 143 L HA 0.233 4.567 4.340 -0.009 0.000 0.252 143 L C 0.157 176.920 176.870 -0.178 0.000 1.195 143 L CA -0.353 54.390 54.840 -0.162 0.000 1.003 143 L CB -0.337 41.591 42.059 -0.218 0.000 1.328 143 L HN 0.124 nan 8.230 nan 0.000 0.540 144 N N 1.503 120.138 118.700 -0.109 0.000 2.702 144 N HA -0.215 4.520 4.740 -0.009 0.000 0.255 144 N C 1.054 176.437 175.510 -0.212 0.000 0.983 144 N CA 0.512 53.523 53.050 -0.065 0.000 0.768 144 N CB -0.934 37.526 38.487 -0.045 0.000 0.918 144 N HN 0.481 nan 8.380 nan 0.000 0.540 145 L N -0.234 120.723 121.223 -0.444 0.000 2.265 145 L HA -0.131 4.204 4.340 -0.009 0.000 0.215 145 L C 1.948 178.289 176.870 -0.882 0.000 1.117 145 L CA 0.863 55.178 54.840 -0.875 0.000 0.782 145 L CB -0.381 40.887 42.059 -1.318 0.000 0.914 145 L HN 0.435 nan 8.230 nan 0.000 0.441 146 H N -0.770 118.153 119.070 -0.245 0.000 2.559 146 H HA -0.032 4.509 4.556 -0.025 0.000 0.273 146 H C 1.752 177.082 175.328 0.003 0.000 1.000 146 H CA 1.461 57.541 56.048 0.054 0.000 1.195 146 H CB -0.130 29.697 29.762 0.108 0.000 1.368 146 H HN 0.427 nan 8.280 nan 0.000 0.592 147 T N -1.436 113.099 114.554 -0.031 0.000 3.145 147 T HA 0.244 4.589 4.350 -0.009 0.000 0.255 147 T C 0.656 175.300 174.700 -0.093 0.000 1.039 147 T CA -0.248 61.833 62.100 -0.032 0.000 0.928 147 T CB -0.552 68.293 68.868 -0.039 0.000 1.029 147 T HN 0.052 nan 8.240 nan 0.000 0.554 148 I N 2.587 123.045 120.570 -0.187 0.000 2.337 148 I HA 0.365 4.530 4.170 -0.009 0.000 0.291 148 I C 0.965 177.102 176.117 0.032 0.000 1.046 148 I CA -0.636 60.557 61.300 -0.178 0.000 1.324 148 I CB 0.725 38.439 38.000 -0.477 0.000 1.409 148 I HN 0.049 nan 8.210 nan 0.000 0.494 149 R N 3.700 124.222 120.500 0.036 0.000 2.549 149 R HA 0.098 4.432 4.340 -0.009 0.000 0.344 149 R C 0.478 176.811 176.300 0.055 0.000 0.979 149 R CA -0.006 56.141 56.100 0.078 0.000 1.140 149 R CB -0.043 30.292 30.300 0.058 0.000 1.377 149 R HN 0.578 nan 8.270 nan 0.000 0.541 150 D N 1.736 122.155 120.400 0.032 0.000 2.347 150 D HA -0.041 4.594 4.640 -0.009 0.000 0.215 150 D C 0.130 176.451 176.300 0.036 0.000 0.976 150 D CA 0.697 54.708 54.000 0.017 0.000 0.884 150 D CB 0.455 41.247 40.800 -0.013 0.000 0.915 150 D HN 0.222 nan 8.370 nan 0.000 0.526 151 R N -2.850 117.697 120.500 0.080 0.000 2.774 151 R HA 0.364 4.699 4.340 -0.009 0.000 0.279 151 R C -1.668 174.748 176.300 0.193 0.000 1.022 151 R CA -0.970 55.190 56.100 0.100 0.000 0.855 151 R CB 0.739 31.086 30.300 0.077 0.000 1.279 151 R HN -0.248 nan 8.270 nan 0.000 0.485 152 V N 2.120 122.141 119.914 0.178 0.000 2.649 152 V HA 0.530 4.644 4.120 -0.009 0.000 0.292 152 V C -0.184 176.177 176.094 0.444 0.000 1.055 152 V CA 0.301 62.744 62.300 0.238 0.000 1.023 152 V CB 0.800 32.697 31.823 0.122 0.000 0.992 152 V HN 0.711 nan 8.190 nan 0.000 0.480 153 W N 4.382 125.830 121.300 0.246 0.000 3.137 153 W HA 0.785 5.448 4.660 0.005 0.000 0.324 153 W C -1.520 174.842 176.519 -0.262 0.000 1.253 153 W CA -1.064 56.292 57.345 0.017 0.000 1.183 153 W CB 1.971 31.378 29.460 -0.089 0.000 1.424 153 W HN 0.551 nan 8.180 nan 0.000 0.566 154 Q N 2.159 121.641 119.800 -0.530 0.000 2.426 154 Q HA 0.588 4.922 4.340 -0.009 0.000 0.278 154 Q C -2.356 173.371 176.000 -0.454 0.000 1.007 154 Q CA -0.572 54.690 55.803 -0.902 0.000 0.850 154 Q CB 2.793 30.379 28.738 -1.920 0.000 1.427 154 Q HN 0.644 nan 8.270 nan 0.000 0.391 155 I N 2.712 123.116 120.570 -0.277 0.000 2.354 155 I HA 0.484 4.649 4.170 -0.009 0.000 0.292 155 I C -1.188 174.805 176.117 -0.206 0.000 0.989 155 I CA -0.502 60.706 61.300 -0.154 0.000 1.188 155 I CB 1.290 39.304 38.000 0.024 0.000 1.342 155 I HN 0.526 nan 8.210 nan 0.000 0.457 156 Q N 5.386 125.072 119.800 -0.190 0.000 2.339 156 Q HA 0.378 4.712 4.340 -0.009 0.000 0.268 156 Q C -0.868 175.215 176.000 0.139 0.000 1.027 156 Q CA -0.401 55.367 55.803 -0.059 0.000 0.759 156 Q CB 1.949 30.618 28.738 -0.115 0.000 1.244 156 Q HN 0.673 nan 8.270 nan 0.000 0.464 157 S N 2.018 117.776 115.700 0.098 0.000 2.537 157 S HA 0.297 4.761 4.470 -0.009 0.000 0.286 157 S C 0.349 175.035 174.600 0.143 0.000 1.299 157 S CA -0.155 58.113 58.200 0.114 0.000 1.067 157 S CB -0.366 62.875 63.200 0.067 0.000 0.864 157 S HN 0.760 nan 8.310 nan 0.000 0.494 158 C N 1.293 120.663 119.300 0.115 0.000 3.332 158 C HA 0.906 5.361 4.460 -0.009 0.000 0.329 158 C C -0.500 174.470 174.990 -0.032 0.000 1.434 158 C CA -0.954 58.080 59.018 0.026 0.000 1.314 158 C CB 1.225 28.916 27.740 -0.081 0.000 1.664 158 C HN 0.651 nan 8.230 nan 0.000 0.457 159 S N -0.132 115.523 115.700 -0.075 0.000 2.779 159 S HA 0.643 5.108 4.470 -0.009 0.000 0.293 159 S C 0.523 175.053 174.600 -0.116 0.000 1.150 159 S CA 0.324 58.480 58.200 -0.073 0.000 1.057 159 S CB 1.215 64.393 63.200 -0.037 0.000 1.021 159 S HN 2.052 nan 8.310 nan 0.000 0.485 160 A N 5.374 128.110 122.820 -0.139 0.000 2.168 160 A HA 0.140 4.454 4.320 -0.009 0.000 0.215 160 A C 1.801 179.330 177.584 -0.091 0.000 1.152 160 A CA 0.486 52.436 52.037 -0.146 0.000 0.716 160 A CB -0.392 18.514 19.000 -0.157 0.000 0.794 160 A HN 0.819 nan 8.150 nan 0.000 0.465 161 L N 0.032 121.214 121.223 -0.068 0.000 1.973 161 L HA -0.127 4.208 4.340 -0.009 0.000 0.208 161 L C 2.811 179.654 176.870 -0.046 0.000 1.073 161 L CA 2.463 57.273 54.840 -0.051 0.000 0.746 161 L CB -0.678 41.358 42.059 -0.040 0.000 0.891 161 L HN 0.602 nan 8.230 nan 0.000 0.433 162 T N -4.001 110.528 114.554 -0.041 0.000 3.067 162 T HA 0.130 4.475 4.350 -0.009 0.000 0.257 162 T C 1.386 176.066 174.700 -0.034 0.000 1.105 162 T CA 0.733 62.815 62.100 -0.031 0.000 1.104 162 T CB 0.331 69.185 68.868 -0.022 0.000 0.925 162 T HN 0.629 nan 8.240 nan 0.000 0.498 163 G N 1.103 109.873 108.800 -0.050 0.000 2.176 163 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.253 163 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.253 163 G C -0.149 174.728 174.900 -0.039 0.000 0.979 163 G CA 0.223 45.291 45.100 -0.053 0.000 0.641 163 G HN 0.822 nan 8.290 nan 0.000 0.530 164 E N 0.399 120.582 120.200 -0.029 0.000 2.344 164 E HA 0.416 4.760 4.350 -0.009 0.000 0.270 164 E C 1.523 178.122 176.600 -0.002 0.000 1.021 164 E CA 0.829 57.224 56.400 -0.008 0.000 0.887 164 E CB -0.086 29.612 29.700 -0.003 0.000 0.997 164 E HN 1.413 nan 8.360 nan 0.000 0.429 165 G N 2.806 111.624 108.800 0.029 0.000 2.199 165 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.254 165 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.254 165 G C 0.862 175.837 174.900 0.124 0.000 0.982 165 G CA 0.280 45.423 45.100 0.072 0.000 0.632 165 G HN 0.480 nan 8.290 nan 0.000 0.529 166 V N 0.491 120.429 119.914 0.041 0.000 2.270 166 V HA -0.168 3.947 4.120 -0.009 0.000 0.245 166 V C 2.684 178.888 176.094 0.183 0.000 1.043 166 V CA 2.822 65.143 62.300 0.036 0.000 1.014 166 V CB -0.399 31.371 31.823 -0.089 0.000 0.645 166 V HN 0.461 nan 8.190 nan 0.000 0.447 167 Q N 0.540 120.409 119.800 0.114 0.000 2.112 167 Q HA -0.247 4.088 4.340 -0.009 0.000 0.206 167 Q C 1.801 177.888 176.000 0.145 0.000 0.987 167 Q CA 2.123 57.996 55.803 0.118 0.000 0.858 167 Q CB -0.675 28.110 28.738 0.078 0.000 0.905 167 Q HN 0.639 nan 8.270 nan 0.000 0.420 168 D N -1.281 119.205 120.400 0.143 0.000 2.182 168 D HA -0.110 4.524 4.640 -0.009 0.000 0.201 168 D C 1.597 177.991 176.300 0.158 0.000 0.986 168 D CA 1.421 55.501 54.000 0.134 0.000 0.847 168 D CB -0.550 40.314 40.800 0.107 0.000 0.942 168 D HN 0.483 nan 8.370 nan 0.000 0.467 169 G N 0.370 109.303 108.800 0.223 0.000 2.394 169 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.214 169 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.214 169 G C 1.527 176.539 174.900 0.186 0.000 1.176 169 G CA 0.388 45.556 45.100 0.115 0.000 0.786 169 G HN 0.096 nan 8.290 nan 0.000 0.533 170 M N 1.361 121.110 119.600 0.248 0.000 2.159 170 M HA -0.018 4.456 4.480 -0.009 0.000 0.263 170 M C 2.172 178.562 176.300 0.151 0.000 1.063 170 M CA 0.744 56.160 55.300 0.194 0.000 1.110 170 M CB -1.337 31.370 32.600 0.179 0.000 1.374 170 M HN 0.123 nan 8.290 nan 0.000 0.411 171 N N -0.383 118.409 118.700 0.153 0.000 2.104 171 N HA -0.209 4.526 4.740 -0.009 0.000 0.190 171 N C 1.426 177.009 175.510 0.122 0.000 1.024 171 N CA 1.216 54.341 53.050 0.126 0.000 0.853 171 N CB -0.602 37.956 38.487 0.118 0.000 1.008 171 N HN 0.567 nan 8.380 nan 0.000 0.424 172 W N 1.357 122.639 121.300 -0.030 0.000 2.388 172 W HA -0.073 4.582 4.660 -0.008 0.000 0.294 172 W C 1.897 178.365 176.519 -0.085 0.000 1.212 172 W CA 0.754 58.059 57.345 -0.066 0.000 1.271 172 W CB -0.190 29.212 29.460 -0.095 0.000 1.126 172 W HN -0.224 nan 8.180 nan 0.000 0.535 173 V N 0.144 120.160 119.914 0.170 0.000 2.295 173 V HA -0.386 3.729 4.120 -0.009 0.000 0.246 173 V C 2.285 178.225 176.094 -0.257 0.000 1.049 173 V CA 2.050 64.340 62.300 -0.016 0.000 1.024 173 V CB -1.196 30.679 31.823 0.086 0.000 0.648 173 V HN 0.347 nan 8.190 nan 0.000 0.447 174 C N -0.534 118.648 119.300 -0.197 0.000 2.446 174 C HA -0.145 4.309 4.460 -0.009 0.000 0.277 174 C C 2.744 177.582 174.990 -0.253 0.000 1.275 174 C CA 1.157 59.994 59.018 -0.301 0.000 1.727 174 C CB -0.956 26.784 27.740 -0.001 0.000 2.010 174 C HN 0.587 nan 8.230 nan 0.000 0.486 175 K N 1.017 121.288 120.400 -0.215 0.000 2.113 175 K HA -0.156 4.159 4.320 -0.009 0.000 0.208 175 K C 1.142 177.529 176.600 -0.356 0.000 1.047 175 K CA 1.474 57.614 56.287 -0.243 0.000 0.928 175 K CB -0.183 32.147 32.500 -0.283 0.000 0.716 175 K HN 0.587 nan 8.250 nan 0.000 0.446 176 N N 0.516 118.891 118.700 -0.542 0.000 2.214 176 N HA 0.043 4.777 4.740 -0.009 0.000 0.214 176 N C -0.271 175.008 175.510 -0.385 0.000 1.132 176 N CA -0.132 52.590 53.050 -0.547 0.000 0.856 176 N CB 1.022 38.951 38.487 -0.930 0.000 1.020 176 N HN -0.072 nan 8.380 nan 0.000 0.509 177 V N 0.000 119.690 119.914 -0.373 0.000 2.409 177 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 177 V CA 0.000 62.106 62.300 -0.323 0.000 1.235 177 V CB 0.000 31.470 31.823 -0.588 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556