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 3ko3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.436 55.300 0.227 0.000 0.988 1 M CB 0.000 32.728 32.600 0.214 0.000 1.302 2 R N 1.056 121.660 120.500 0.173 0.000 2.562 2 R HA 0.912 5.252 4.340 -0.000 0.000 0.298 2 R C -1.218 175.083 176.300 0.002 0.000 0.961 2 R CA -0.894 55.153 56.100 -0.087 0.000 0.881 2 R CB 2.397 32.539 30.300 -0.263 0.000 1.159 2 R HN 0.941 nan 8.270 nan 0.000 0.450 3 V N 4.123 123.968 119.914 -0.116 0.000 2.656 3 V HA 0.445 4.565 4.120 -0.000 0.000 0.307 3 V C -1.013 175.104 176.094 0.039 0.000 1.051 3 V CA -0.677 61.639 62.300 0.027 0.000 0.893 3 V CB 2.188 34.049 31.823 0.064 0.000 0.999 3 V HN 0.474 nan 8.190 nan 0.000 0.426 4 V N 8.198 128.244 119.914 0.220 0.000 2.334 4 V HA 0.498 4.618 4.120 -0.000 0.000 0.281 4 V C -0.054 176.199 176.094 0.265 0.000 1.016 4 V CA -0.350 62.125 62.300 0.292 0.000 0.832 4 V CB 1.168 33.190 31.823 0.332 0.000 0.999 4 V HN 0.683 nan 8.190 nan 0.000 0.439 5 I N 4.812 125.484 120.570 0.170 0.000 2.336 5 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 5 I C -0.042 176.134 176.117 0.099 0.000 0.991 5 I CA -0.361 61.004 61.300 0.108 0.000 1.227 5 I CB 1.264 39.310 38.000 0.075 0.000 1.366 5 I HN 0.544 nan 8.210 nan 0.000 0.466 6 Q N 5.328 125.174 119.800 0.076 0.000 2.340 6 Q HA 0.457 4.797 4.340 -0.000 0.000 0.268 6 Q C -0.638 175.360 176.000 -0.002 0.000 1.031 6 Q CA -0.900 54.938 55.803 0.058 0.000 0.804 6 Q CB 3.081 31.896 28.738 0.128 0.000 1.286 6 Q HN 0.479 nan 8.270 nan 0.000 0.448 7 R N 2.070 122.534 120.500 -0.061 0.000 2.234 7 R HA 0.389 4.729 4.340 -0.000 0.000 0.324 7 R C -0.781 175.505 176.300 -0.024 0.000 1.054 7 R CA -0.229 55.796 56.100 -0.125 0.000 0.912 7 R CB 0.482 30.552 30.300 -0.383 0.000 1.030 7 R HN 0.494 nan 8.270 nan 0.000 0.455 8 V N 1.708 121.654 119.914 0.053 0.000 2.735 8 V HA 0.389 4.508 4.120 -0.000 0.000 0.310 8 V C 0.496 176.611 176.094 0.036 0.000 1.061 8 V CA -0.965 61.356 62.300 0.036 0.000 0.913 8 V CB 2.221 34.053 31.823 0.015 0.000 1.005 8 V HN 0.742 nan 8.190 nan 0.000 0.428 9 K N 2.075 122.481 120.400 0.009 0.000 2.365 9 K HA 0.341 4.661 4.320 -0.000 0.000 0.199 9 K C 0.711 177.278 176.600 -0.055 0.000 1.045 9 K CA 1.154 57.427 56.287 -0.023 0.000 0.962 9 K CB 0.366 32.862 32.500 -0.007 0.000 0.759 9 K HN 1.222 nan 8.250 nan 0.000 0.469 10 G N -0.753 108.024 108.800 -0.039 0.000 2.355 10 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 10 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 10 G C -1.947 172.937 174.900 -0.026 0.000 1.507 10 G CA -0.280 44.794 45.100 -0.043 0.000 0.823 10 G HN 0.117 nan 8.290 nan 0.000 0.569 11 A N 0.089 122.892 122.820 -0.029 0.000 2.491 11 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 11 A C -1.148 176.423 177.584 -0.020 0.000 1.047 11 A CA -0.455 51.569 52.037 -0.022 0.000 0.735 11 A CB 0.989 19.967 19.000 -0.036 0.000 1.281 11 A HN 1.014 nan 8.150 nan 0.000 0.398 12 I N 2.444 123.008 120.570 -0.010 0.000 2.378 12 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 12 I C -0.309 175.806 176.117 -0.004 0.000 0.992 12 I CA -0.430 60.866 61.300 -0.007 0.000 1.154 12 I CB 1.800 39.799 38.000 -0.001 0.000 1.315 12 I HN 0.683 nan 8.210 nan 0.000 0.448 13 L N 5.334 126.554 121.223 -0.005 0.000 2.346 13 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 13 L C -0.754 176.118 176.870 0.003 0.000 1.006 13 L CA 0.067 54.904 54.840 -0.005 0.000 0.817 13 L CB 1.628 43.681 42.059 -0.010 0.000 1.272 13 L HN 0.605 nan 8.230 nan 0.000 0.421 14 S N 2.962 118.664 115.700 0.004 0.000 2.548 14 S HA 0.772 5.242 4.470 -0.000 0.000 0.286 14 S C -0.844 173.775 174.600 0.030 0.000 1.098 14 S CA -0.527 57.687 58.200 0.022 0.000 0.930 14 S CB 2.175 65.397 63.200 0.036 0.000 1.070 14 S HN 0.612 nan 8.310 nan 0.000 0.480 15 V N 0.701 120.646 119.914 0.052 0.000 3.155 15 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 15 V C -1.158 174.990 176.094 0.091 0.000 1.162 15 V CA -1.488 60.861 62.300 0.081 0.000 1.048 15 V CB 1.602 33.464 31.823 0.064 0.000 1.092 15 V HN 0.777 nan 8.190 nan 0.000 0.447 16 R N 2.419 122.981 120.500 0.104 0.000 2.205 16 R HA 0.354 4.693 4.340 -0.000 0.000 0.342 16 R C 0.405 176.735 176.300 0.050 0.000 1.058 16 R CA -0.597 55.547 56.100 0.073 0.000 0.904 16 R CB 0.697 31.037 30.300 0.066 0.000 1.089 16 R HN 0.846 nan 8.270 nan 0.000 0.471 26 E N 0.883 121.091 120.200 0.014 0.000 2.446 26 E HA 0.606 4.956 4.350 -0.000 0.000 0.269 26 E C -0.674 175.948 176.600 0.037 0.000 0.977 26 E CA -0.894 55.519 56.400 0.022 0.000 0.854 26 E CB 0.907 30.617 29.700 0.017 0.000 1.545 26 E HN 0.466 nan 8.360 nan 0.000 0.448 27 L N 1.228 122.479 121.223 0.046 0.000 2.418 27 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 27 L C -0.160 176.735 176.870 0.042 0.000 1.143 27 L CA -0.043 54.833 54.840 0.059 0.000 0.809 27 L CB 0.393 42.496 42.059 0.074 0.000 1.124 27 L HN 0.566 nan 8.230 nan 0.000 0.456 28 E N 1.797 122.022 120.200 0.042 0.000 2.311 28 E HA 0.423 4.773 4.350 -0.000 0.000 0.281 28 E C -1.176 175.441 176.600 0.028 0.000 0.905 28 E CA -0.736 55.682 56.400 0.031 0.000 0.778 28 E CB 1.322 31.039 29.700 0.028 0.000 1.240 28 E HN 0.384 nan 8.360 nan 0.000 0.410 29 I N 4.281 124.864 120.570 0.021 0.000 2.683 29 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 29 I C 0.849 176.976 176.117 0.016 0.000 1.175 29 I CA 0.370 61.679 61.300 0.016 0.000 1.429 29 I CB 0.223 38.230 38.000 0.011 0.000 1.371 29 I HN 0.718 nan 8.210 nan 0.000 0.569 30 I N 1.629 122.208 120.570 0.016 0.000 4.442 30 I HA 0.413 4.583 4.170 -0.000 0.000 0.331 30 I C 0.191 176.316 176.117 0.014 0.000 1.364 30 I CA -0.006 61.305 61.300 0.018 0.000 1.207 30 I CB 0.800 38.815 38.000 0.026 0.000 1.298 30 I HN 0.405 nan 8.210 nan 0.000 0.463 31 S N 0.804 116.508 115.700 0.007 0.000 2.604 31 S HA 0.452 4.921 4.470 -0.000 0.000 0.296 31 S C -1.619 172.976 174.600 -0.008 0.000 1.097 31 S CA -0.466 57.734 58.200 0.000 0.000 0.883 31 S CB 1.436 64.639 63.200 0.005 0.000 1.081 31 S HN 0.473 nan 8.310 nan 0.000 0.448 32 E N 3.450 123.641 120.200 -0.016 0.000 2.381 32 E HA 0.586 4.935 4.350 -0.000 0.000 0.286 32 E C -1.400 175.182 176.600 -0.030 0.000 0.960 32 E CA -0.704 55.684 56.400 -0.021 0.000 0.793 32 E CB 1.239 30.929 29.700 -0.016 0.000 1.225 32 E HN 0.711 nan 8.360 nan 0.000 0.420 33 I N 0.233 120.781 120.570 -0.038 0.000 2.957 33 I HA 0.628 4.797 4.170 -0.000 0.000 0.310 33 I C -0.077 176.006 176.117 -0.057 0.000 1.063 33 I CA -0.975 60.296 61.300 -0.048 0.000 1.033 33 I CB 1.830 39.798 38.000 -0.052 0.000 1.230 33 I HN 0.267 nan 8.210 nan 0.000 0.447 34 K N 1.736 122.090 120.400 -0.076 0.000 2.879 34 K HA 0.340 4.660 4.320 -0.000 0.000 0.287 34 K C -0.154 176.340 176.600 -0.175 0.000 0.988 34 K CA -0.539 55.684 56.287 -0.107 0.000 1.528 34 K CB -0.305 32.132 32.500 -0.105 0.000 2.046 34 K HN 0.663 nan 8.250 nan 0.000 0.785 35 N N 0.661 119.165 118.700 -0.326 0.000 2.407 35 N HA 0.159 4.899 4.740 -0.000 0.000 0.250 35 N C 0.499 175.663 175.510 -0.577 0.000 1.236 35 N CA 0.762 53.490 53.050 -0.537 0.000 0.879 35 N CB 0.588 38.433 38.487 -1.070 0.000 1.088 35 N HN 0.628 nan 8.380 nan 0.000 0.450 36 G N 0.910 109.614 108.800 -0.161 0.000 2.534 36 G HA2 0.152 4.111 3.960 -0.000 0.000 0.142 36 G HA3 0.152 4.111 3.960 -0.000 0.000 0.142 36 G C -1.747 173.382 174.900 0.382 0.000 1.178 36 G CA -0.744 44.460 45.100 0.172 0.000 1.037 36 G HN 0.372 nan 8.290 nan 0.000 0.474 37 L N 0.812 122.178 121.223 0.239 0.000 2.381 37 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 37 L C -0.532 176.334 176.870 -0.007 0.000 0.997 37 L CA -0.906 54.016 54.840 0.137 0.000 0.818 37 L CB 2.300 44.458 42.059 0.166 0.000 1.310 37 L HN 0.665 nan 8.230 nan 0.000 0.416 38 I N 1.444 121.968 120.570 -0.077 0.000 2.474 38 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 38 I C -1.252 174.688 176.117 -0.295 0.000 1.005 38 I CA -0.185 60.975 61.300 -0.233 0.000 1.113 38 I CB 1.431 39.257 38.000 -0.291 0.000 1.289 38 I HN 0.648 nan 8.210 nan 0.000 0.436 39 C N 6.898 125.990 119.300 -0.346 0.000 2.397 39 C HA 0.506 4.966 4.460 -0.000 0.000 0.325 39 C C -0.658 174.215 174.990 -0.196 0.000 1.201 39 C CA -0.670 58.246 59.018 -0.169 0.000 1.377 39 C CB 0.635 28.369 27.740 -0.010 0.000 2.038 39 C HN 0.591 nan 8.230 nan 0.000 0.457 40 F N 3.142 123.147 119.950 0.092 0.000 2.404 40 F HA 0.589 5.116 4.527 0.000 0.000 0.354 40 F C 0.253 176.131 175.800 0.130 0.000 1.122 40 F CA -0.546 57.509 58.000 0.091 0.000 1.080 40 F CB 0.699 39.729 39.000 0.049 0.000 1.131 40 F HN 0.323 nan 8.300 nan 0.000 0.471 41 L N 3.271 124.692 121.223 0.330 0.000 2.343 41 L HA 0.626 4.965 4.340 -0.000 0.000 0.278 41 L C -0.051 177.026 176.870 0.346 0.000 0.996 41 L CA -0.486 54.550 54.840 0.328 0.000 0.831 41 L CB 1.362 43.655 42.059 0.389 0.000 1.232 41 L HN 0.763 nan 8.230 nan 0.000 0.413 42 G N 5.511 114.523 108.800 0.353 0.000 2.335 42 G HA2 0.569 4.529 3.960 -0.000 0.000 0.314 42 G HA3 0.569 4.529 3.960 -0.000 0.000 0.314 42 G C -0.675 174.586 174.900 0.602 0.000 1.129 42 G CA -0.405 44.994 45.100 0.497 0.000 0.912 42 G HN 0.526 nan 8.290 nan 0.000 0.443 43 I N 3.045 123.839 120.570 0.374 0.000 2.312 43 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 43 I C 0.731 176.687 176.117 -0.268 0.000 1.008 43 I CA -0.813 60.558 61.300 0.119 0.000 1.226 43 I CB 0.953 39.015 38.000 0.104 0.000 1.371 43 I HN 0.481 nan 8.210 nan 0.000 0.468 44 H N 6.913 125.630 119.070 -0.588 0.000 2.679 44 H HA 0.085 4.641 4.556 -0.000 0.000 0.369 44 H C 0.781 175.847 175.328 -0.437 0.000 1.178 44 H CA 0.200 55.737 56.048 -0.852 0.000 1.419 44 H CB 1.346 30.732 29.762 -0.626 0.000 1.458 44 H HN 0.697 nan 8.280 nan 0.000 0.605 45 K N 1.991 121.874 120.400 -0.861 0.000 2.288 45 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 45 K C 0.393 176.894 176.600 -0.165 0.000 1.048 45 K CA 1.180 57.197 56.287 -0.449 0.000 0.956 45 K CB 0.296 32.535 32.500 -0.435 0.000 0.746 45 K HN 0.359 nan 8.250 nan 0.000 0.461 46 N N 1.493 120.285 118.700 0.153 0.000 2.268 46 N HA 0.039 4.779 4.740 -0.000 0.000 0.204 46 N C -0.774 174.844 175.510 0.180 0.000 1.124 46 N CA 0.070 53.255 53.050 0.223 0.000 0.838 46 N CB 0.162 38.821 38.487 0.285 0.000 0.994 46 N HN 0.203 nan 8.380 nan 0.000 0.489 47 D N 1.155 121.602 120.400 0.079 0.000 2.424 47 D HA 0.062 4.702 4.640 -0.000 0.000 0.244 47 D C 0.910 177.261 176.300 0.085 0.000 1.134 47 D CA 0.592 54.614 54.000 0.035 0.000 0.881 47 D CB 1.117 41.805 40.800 -0.187 0.000 1.191 47 D HN 0.221 nan 8.370 nan 0.000 0.445 48 T N -1.443 113.260 114.554 0.249 0.000 2.927 48 T HA 0.179 4.529 4.350 -0.000 0.000 0.286 48 T C 1.147 176.145 174.700 0.496 0.000 1.040 48 T CA -0.959 61.349 62.100 0.348 0.000 1.010 48 T CB 1.123 70.121 68.868 0.217 0.000 1.177 48 T HN 0.541 nan 8.240 nan 0.000 0.546 49 W N 0.747 122.180 121.300 0.222 0.000 2.355 49 W HA -0.133 4.527 4.660 -0.000 0.000 0.309 49 W C 1.707 178.286 176.519 0.100 0.000 1.206 49 W CA 1.469 58.883 57.345 0.115 0.000 1.284 49 W CB -0.041 29.436 29.460 0.028 0.000 1.145 49 W HN 0.750 nan 8.180 nan 0.000 0.502 50 E N 0.579 120.865 120.200 0.144 0.000 2.187 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 50 E C 1.488 178.088 176.600 -0.000 0.000 1.004 50 E CA 1.637 58.056 56.400 0.032 0.000 0.813 50 E CB -0.666 29.085 29.700 0.084 0.000 0.736 50 E HN 0.445 nan 8.360 nan 0.000 0.468 51 D N 0.375 120.813 120.400 0.063 0.000 2.077 51 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 51 D C 1.921 178.240 176.300 0.031 0.000 0.986 51 D CA 1.452 55.504 54.000 0.087 0.000 0.829 51 D CB -0.208 40.698 40.800 0.177 0.000 0.983 51 D HN 0.126 nan 8.370 nan 0.000 0.453 52 A N 1.481 124.279 122.820 -0.036 0.000 1.859 52 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 52 A C 2.219 179.527 177.584 -0.461 0.000 1.209 52 A CA 1.473 53.340 52.037 -0.283 0.000 0.639 52 A CB -1.096 17.454 19.000 -0.751 0.000 0.835 52 A HN 0.204 nan 8.150 nan 0.000 0.450 53 L N -1.885 118.916 121.223 -0.703 0.000 2.151 53 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 53 L C 2.314 179.034 176.870 -0.250 0.000 1.084 53 L CA 2.241 56.765 54.840 -0.527 0.000 0.764 53 L CB -1.167 40.612 42.059 -0.465 0.000 0.891 53 L HN 0.619 nan 8.230 nan 0.000 0.435 54 Y N -0.926 119.236 120.300 -0.230 0.000 2.153 54 Y HA -0.224 4.326 4.550 -0.000 0.000 0.289 54 Y C 2.463 178.287 175.900 -0.126 0.000 1.127 54 Y CA 1.292 59.311 58.100 -0.136 0.000 1.131 54 Y CB 0.056 38.468 38.460 -0.080 0.000 0.995 54 Y HN 0.031 nan 8.280 nan 0.000 0.505 55 I N 0.583 121.184 120.570 0.051 0.000 2.113 55 I HA -0.372 3.798 4.170 -0.000 0.000 0.242 55 I C 2.389 178.430 176.117 -0.127 0.000 1.064 55 I CA 1.825 63.123 61.300 -0.002 0.000 1.320 55 I CB -1.418 36.607 38.000 0.041 0.000 1.028 55 I HN 0.336 nan 8.210 nan 0.000 0.406 56 I N 0.081 120.448 120.570 -0.339 0.000 2.127 56 I HA -0.325 3.844 4.170 -0.000 0.000 0.241 56 I C 2.826 178.788 176.117 -0.260 0.000 1.075 56 I CA 1.447 62.415 61.300 -0.555 0.000 1.334 56 I CB -0.480 36.981 38.000 -0.899 0.000 1.040 56 I HN 0.180 nan 8.210 nan 0.000 0.405 57 R N 1.221 121.561 120.500 -0.267 0.000 2.122 57 R HA -0.246 4.094 4.340 -0.000 0.000 0.236 57 R C 2.389 178.578 176.300 -0.185 0.000 1.129 57 R CA 1.838 57.805 56.100 -0.223 0.000 0.925 57 R CB -0.109 30.020 30.300 -0.285 0.000 0.850 57 R HN 0.096 nan 8.270 nan 0.000 0.431 58 K N 0.532 120.774 120.400 -0.264 0.000 2.001 58 K HA -0.242 4.078 4.320 -0.000 0.000 0.223 58 K C 2.248 178.834 176.600 -0.024 0.000 1.055 58 K CA 1.981 58.165 56.287 -0.172 0.000 0.965 58 K CB -1.268 31.119 32.500 -0.188 0.000 0.730 58 K HN 0.403 nan 8.250 nan 0.000 0.449 59 C N 1.038 120.371 119.300 0.056 0.000 2.385 59 C HA -0.145 4.314 4.460 -0.000 0.000 0.275 59 C C 2.923 178.007 174.990 0.157 0.000 1.199 59 C CA 0.817 59.934 59.018 0.165 0.000 1.782 59 C CB -1.197 26.754 27.740 0.352 0.000 2.068 59 C HN 0.376 nan 8.230 nan 0.000 0.471 60 L N 0.215 121.511 121.223 0.123 0.000 2.270 60 L HA -0.005 4.334 4.340 -0.000 0.000 0.210 60 L C 1.795 178.657 176.870 -0.015 0.000 1.104 60 L CA 1.419 56.287 54.840 0.047 0.000 0.804 60 L CB -0.495 41.577 42.059 0.022 0.000 0.937 60 L HN 0.478 nan 8.230 nan 0.000 0.450 61 N N -1.039 117.654 118.700 -0.011 0.000 2.348 61 N HA 0.162 4.902 4.740 -0.000 0.000 0.183 61 N C 0.185 175.711 175.510 0.027 0.000 1.094 61 N CA -0.266 52.775 53.050 -0.015 0.000 0.885 61 N CB 0.426 38.884 38.487 -0.049 0.000 1.065 61 N HN 0.040 nan 8.380 nan 0.000 0.472 62 L N 2.152 123.398 121.223 0.040 0.000 2.615 62 L HA -0.040 4.300 4.340 -0.000 0.000 0.284 62 L C 0.230 177.184 176.870 0.140 0.000 1.237 62 L CA 0.554 55.436 54.840 0.071 0.000 0.905 62 L CB 0.293 42.391 42.059 0.065 0.000 1.149 62 L HN 0.129 nan 8.230 nan 0.000 0.499 63 R N 5.254 125.849 120.500 0.158 0.000 2.235 63 R HA 0.270 4.610 4.340 -0.000 0.000 0.338 63 R C 0.301 176.772 176.300 0.285 0.000 1.087 63 R CA -0.172 56.056 56.100 0.214 0.000 0.948 63 R CB 0.555 30.963 30.300 0.179 0.000 1.099 63 R HN 0.610 nan 8.270 nan 0.000 0.483 64 L N 0.979 122.330 121.223 0.213 0.000 2.878 64 L HA 0.317 4.657 4.340 -0.000 0.000 0.253 64 L C 0.164 176.787 176.870 -0.411 0.000 1.135 64 L CA -0.276 54.541 54.840 -0.040 0.000 0.943 64 L CB 0.400 42.285 42.059 -0.290 0.000 1.307 64 L HN 0.439 nan 8.230 nan 0.000 0.545 65 W N 1.137 122.383 121.300 -0.091 0.000 2.496 65 W HA 0.301 4.961 4.660 -0.000 0.000 0.327 65 W C -0.133 176.264 176.519 -0.202 0.000 1.086 65 W CA -0.916 56.340 57.345 -0.149 0.000 1.222 65 W CB 0.936 30.375 29.460 -0.035 0.000 1.304 65 W HN -0.088 nan 8.180 nan 0.000 0.547 66 N N 2.573 121.246 118.700 -0.045 0.000 2.411 66 N HA -0.119 4.621 4.740 -0.000 0.000 0.261 66 N C 0.187 175.701 175.510 0.006 0.000 1.248 66 N CA 0.619 53.621 53.050 -0.079 0.000 0.885 66 N CB 0.137 38.570 38.487 -0.090 0.000 1.062 66 N HN 0.156 nan 8.380 nan 0.000 0.471 67 N N 2.532 121.229 118.700 -0.005 0.000 2.968 67 N HA -0.030 4.710 4.740 -0.000 0.000 0.271 67 N C -0.993 174.512 175.510 -0.009 0.000 1.174 67 N CA -0.314 52.733 53.050 -0.004 0.000 1.096 67 N CB -0.356 38.131 38.487 -0.000 0.000 1.403 67 N HN 0.427 nan 8.380 nan 0.000 0.522 68 D N 2.191 122.586 120.400 -0.009 0.000 4.723 68 D HA -0.210 4.430 4.640 -0.000 0.000 0.184 68 D C 0.205 176.501 176.300 -0.007 0.000 1.137 68 D CA 1.175 55.170 54.000 -0.009 0.000 0.724 68 D CB 0.128 40.925 40.800 -0.005 0.000 1.242 68 D HN 0.527 nan 8.370 nan 0.000 0.678 69 N N 0.943 119.639 118.700 -0.007 0.000 3.021 69 N HA -0.158 4.582 4.740 -0.000 0.000 0.217 69 N C -0.872 174.640 175.510 0.004 0.000 0.922 69 N CA 1.031 54.080 53.050 -0.001 0.000 1.016 69 N CB -0.834 37.653 38.487 0.001 0.000 1.050 69 N HN 0.740 nan 8.380 nan 0.000 0.560 70 K N -1.731 118.668 120.400 -0.002 0.000 2.639 70 K HA 0.513 4.833 4.320 -0.000 0.000 0.279 70 K C -0.820 175.770 176.600 -0.017 0.000 0.976 70 K CA -0.707 55.586 56.287 0.009 0.000 0.861 70 K CB 1.174 33.688 32.500 0.024 0.000 1.436 70 K HN -0.028 nan 8.250 nan 0.000 0.400 71 T N -2.465 112.088 114.554 -0.002 0.000 2.952 71 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 71 T C -0.372 174.332 174.700 0.006 0.000 1.024 71 T CA -0.709 61.314 62.100 -0.127 0.000 1.029 71 T CB 0.149 68.944 68.868 -0.123 0.000 1.094 71 T HN 0.788 nan 8.240 nan 0.000 0.515 72 W N 0.204 121.520 121.300 0.026 0.000 6.840 72 W HA -0.161 4.499 4.660 -0.000 0.000 0.413 72 W C 0.372 176.911 176.519 0.033 0.000 1.605 72 W CA 0.733 58.090 57.345 0.019 0.000 1.122 72 W CB -1.747 27.714 29.460 0.001 0.000 2.811 72 W HN 0.921 nan 8.180 nan 0.000 1.578 73 D N -0.443 120.039 120.400 0.136 0.000 2.766 73 D HA 0.048 4.688 4.640 -0.000 0.000 0.284 73 D C 0.967 177.322 176.300 0.092 0.000 1.050 73 D CA 0.887 54.948 54.000 0.101 0.000 0.945 73 D CB 0.396 41.228 40.800 0.055 0.000 1.272 73 D HN -0.212 nan 8.370 nan 0.000 0.482 74 K N 1.220 121.684 120.400 0.108 0.000 2.156 74 K HA 0.355 4.674 4.320 -0.000 0.000 0.254 74 K C -0.127 176.597 176.600 0.207 0.000 0.950 74 K CA -0.592 55.751 56.287 0.095 0.000 0.849 74 K CB 1.731 34.240 32.500 0.016 0.000 1.100 74 K HN 0.232 nan 8.250 nan 0.000 0.434 75 N N -1.254 117.508 118.700 0.105 0.000 2.671 75 N HA 0.147 4.887 4.740 -0.000 0.000 0.303 75 N C 0.852 176.339 175.510 -0.039 0.000 1.277 75 N CA -0.662 52.485 53.050 0.162 0.000 0.933 75 N CB -0.029 38.507 38.487 0.082 0.000 1.190 75 N HN 0.091 nan 8.380 nan 0.000 0.600 76 V N -0.527 119.393 119.914 0.011 0.000 2.453 76 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 76 V C 1.939 177.846 176.094 -0.312 0.000 1.048 76 V CA 1.492 63.695 62.300 -0.160 0.000 1.049 76 V CB -1.008 30.855 31.823 0.067 0.000 0.672 76 V HN 0.609 nan 8.190 nan 0.000 0.457 77 K N 0.224 120.378 120.400 -0.410 0.000 2.062 77 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 77 K C 1.934 178.379 176.600 -0.258 0.000 1.051 77 K CA 1.366 57.355 56.287 -0.497 0.000 0.941 77 K CB -0.348 31.810 32.500 -0.571 0.000 0.719 77 K HN 0.387 nan 8.250 nan 0.000 0.440 78 D N 1.251 121.505 120.400 -0.243 0.000 2.158 78 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 78 D C 1.361 177.485 176.300 -0.294 0.000 0.995 78 D CA 1.239 55.113 54.000 -0.210 0.000 0.846 78 D CB 0.045 40.746 40.800 -0.165 0.000 0.941 78 D HN 0.191 nan 8.370 nan 0.000 0.456 79 L N 0.143 121.064 121.223 -0.503 0.000 2.872 79 L HA 0.176 4.516 4.340 -0.000 0.000 0.245 79 L C 0.318 176.792 176.870 -0.661 0.000 1.211 79 L CA -0.334 54.060 54.840 -0.742 0.000 1.013 79 L CB -0.251 40.981 42.059 -1.379 0.000 1.326 79 L HN -0.130 nan 8.230 nan 0.000 0.525 80 N N 0.019 118.543 118.700 -0.293 0.000 2.735 80 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 80 N C -0.558 175.019 175.510 0.112 0.000 1.083 80 N CA 0.663 53.698 53.050 -0.025 0.000 0.703 80 N CB -0.973 37.494 38.487 -0.034 0.000 1.005 80 N HN 0.214 nan 8.380 nan 0.000 0.550 81 Y N 0.342 120.618 120.300 -0.039 0.000 2.480 81 Y HA 0.530 5.080 4.550 -0.000 0.000 0.323 81 Y C 1.301 177.246 175.900 0.075 0.000 1.267 81 Y CA -1.015 57.039 58.100 -0.077 0.000 1.336 81 Y CB 0.585 38.865 38.460 -0.299 0.000 1.361 81 Y HN 0.080 nan 8.280 nan 0.000 0.518 82 E N 0.254 120.565 120.200 0.184 0.000 2.232 82 E HA 0.632 4.982 4.350 -0.000 0.000 0.264 82 E C -1.559 175.092 176.600 0.085 0.000 0.973 82 E CA -0.779 55.680 56.400 0.099 0.000 0.849 82 E CB 1.755 31.456 29.700 0.003 0.000 1.198 82 E HN 0.246 nan 8.360 nan 0.000 0.407 83 L N 1.561 122.793 121.223 0.015 0.000 2.401 83 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 83 L C -1.498 175.292 176.870 -0.134 0.000 0.991 83 L CA -0.704 54.095 54.840 -0.068 0.000 0.818 83 L CB 1.694 43.661 42.059 -0.153 0.000 1.321 83 L HN 0.319 nan 8.230 nan 0.000 0.413 84 L N 4.350 125.484 121.223 -0.150 0.000 2.372 84 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 84 L C -1.298 175.470 176.870 -0.171 0.000 0.989 84 L CA -0.272 54.483 54.840 -0.142 0.000 0.841 84 L CB 1.109 43.097 42.059 -0.119 0.000 1.225 84 L HN 0.285 nan 8.230 nan 0.000 0.414 85 I N 6.389 126.886 120.570 -0.122 0.000 2.321 85 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 85 I C -0.259 175.952 176.117 0.156 0.000 0.998 85 I CA -0.680 60.597 61.300 -0.038 0.000 1.227 85 I CB 1.397 39.340 38.000 -0.095 0.000 1.368 85 I HN 0.243 nan 8.210 nan 0.000 0.466 86 V N 4.728 124.714 119.914 0.121 0.000 2.531 86 V HA 0.320 4.440 4.120 -0.000 0.000 0.301 86 V C 0.429 176.652 176.094 0.215 0.000 1.034 86 V CA -0.651 61.732 62.300 0.139 0.000 0.865 86 V CB 2.062 33.892 31.823 0.012 0.000 0.995 86 V HN 0.824 nan 8.190 nan 0.000 0.424 87 S N 3.518 119.268 115.700 0.083 0.000 2.549 87 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 87 S C -0.277 174.348 174.600 0.041 0.000 1.321 87 S CA -0.268 57.953 58.200 0.035 0.000 1.054 87 S CB 0.264 63.273 63.200 -0.317 0.000 0.899 87 S HN 0.697 nan 8.310 nan 0.000 0.497 88 Q N 3.736 123.617 119.800 0.133 0.000 3.412 88 Q HA 0.122 4.462 4.340 -0.000 0.000 0.219 88 Q C 0.338 176.386 176.000 0.079 0.000 0.913 88 Q CA -0.221 55.611 55.803 0.048 0.000 0.722 88 Q CB 0.622 29.409 28.738 0.082 0.000 1.385 88 Q HN 0.893 nan 8.270 nan 0.000 0.461 89 F N 0.222 120.172 119.950 0.000 0.000 2.154 89 F HA -0.220 4.306 4.527 -0.001 0.000 0.301 89 F C 1.998 177.874 175.800 0.127 0.000 1.087 89 F CA 1.631 59.664 58.000 0.055 0.000 1.274 89 F CB -0.909 38.028 39.000 -0.105 0.000 1.009 89 F HN 0.321 nan 8.300 nan 0.000 0.485 90 T N -0.726 113.334 114.554 -0.823 0.000 2.869 90 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 90 T C 1.792 176.479 174.700 -0.021 0.000 1.082 90 T CA 1.544 63.398 62.100 -0.409 0.000 1.123 90 T CB -1.062 67.503 68.868 -0.505 0.000 0.856 90 T HN 0.534 nan 8.240 nan 0.000 0.499 91 L N -1.037 120.174 121.223 -0.020 0.000 2.265 91 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 91 L C 1.546 178.334 176.870 -0.137 0.000 1.117 91 L CA 1.054 55.870 54.840 -0.039 0.000 0.782 91 L CB -0.336 41.718 42.059 -0.009 0.000 0.914 91 L HN 0.267 nan 8.230 nan 0.000 0.441 92 F N -0.519 119.533 119.950 0.171 0.000 2.660 92 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 92 F C 1.670 177.619 175.800 0.249 0.000 1.103 92 F CA -0.484 57.642 58.000 0.211 0.000 1.340 92 F CB -0.199 38.938 39.000 0.228 0.000 1.048 92 F HN -0.110 nan 8.300 nan 0.000 0.551 93 G N 1.414 110.428 108.800 0.357 0.000 2.428 93 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.290 93 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.290 93 G C -0.093 174.797 174.900 -0.017 0.000 0.996 93 G CA -0.240 44.945 45.100 0.142 0.000 1.406 93 G HN 0.291 nan 8.290 nan 0.000 0.445 94 N N 0.994 119.668 118.700 -0.044 0.000 2.497 94 N HA 0.316 5.056 4.740 -0.000 0.000 0.271 94 N C 1.052 176.504 175.510 -0.097 0.000 1.142 94 N CA 0.337 53.367 53.050 -0.032 0.000 0.965 94 N CB 0.842 39.341 38.487 0.021 0.000 1.077 94 N HN 0.288 nan 8.380 nan 0.000 0.462 95 T N -0.647 113.865 114.554 -0.069 0.000 3.399 95 T HA 0.245 4.595 4.350 -0.000 0.000 0.305 95 T C 0.777 175.445 174.700 -0.053 0.000 0.983 95 T CA -0.475 61.580 62.100 -0.076 0.000 0.967 95 T CB -0.208 68.613 68.868 -0.078 0.000 1.186 95 T HN 0.413 nan 8.240 nan 0.000 0.504 96 K N 1.342 121.719 120.400 -0.039 0.000 2.025 96 K HA 0.080 4.400 4.320 -0.000 0.000 0.207 96 K C 0.372 176.955 176.600 -0.029 0.000 1.049 96 K CA 0.885 57.154 56.287 -0.029 0.000 0.933 96 K CB -0.031 32.459 32.500 -0.016 0.000 0.714 96 K HN 0.103 nan 8.250 nan 0.000 0.438 97 K N 0.696 121.077 120.400 -0.032 0.000 2.296 97 K HA 0.257 4.577 4.320 -0.000 0.000 0.257 97 K C -0.396 176.182 176.600 -0.037 0.000 1.088 97 K CA 0.147 56.416 56.287 -0.030 0.000 0.980 97 K CB 1.172 33.656 32.500 -0.026 0.000 1.430 97 K HN 0.387 nan 8.250 nan 0.000 0.441 98 G N 2.043 110.822 108.800 -0.034 0.000 2.728 98 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.294 98 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.294 98 G C -0.140 174.734 174.900 -0.042 0.000 1.342 98 G CA -0.721 44.358 45.100 -0.034 0.000 0.866 98 G HN 0.531 nan 8.290 nan 0.000 0.534 99 N N 0.059 118.738 118.700 -0.036 0.000 2.230 99 N HA 0.059 4.799 4.740 -0.000 0.000 0.202 99 N C 0.512 175.999 175.510 -0.038 0.000 1.119 99 N CA 0.337 53.366 53.050 -0.036 0.000 0.851 99 N CB 0.782 39.255 38.487 -0.024 0.000 0.990 99 N HN 0.589 nan 8.380 nan 0.000 0.497 100 K N 2.796 123.167 120.400 -0.047 0.000 2.300 100 K HA 0.235 4.555 4.320 -0.000 0.000 0.264 100 K C -2.395 174.123 176.600 -0.137 0.000 1.083 100 K CA -1.513 54.742 56.287 -0.054 0.000 0.958 100 K CB 0.831 33.316 32.500 -0.025 0.000 1.318 100 K HN -0.105 nan 8.250 nan 0.000 0.448 101 P HA -0.073 nan 4.420 nan 0.000 0.264 101 P C -0.713 176.170 177.300 -0.695 0.000 1.179 101 P CA 0.064 62.905 63.100 -0.432 0.000 0.763 101 P CB 0.542 31.945 31.700 -0.496 0.000 0.806 102 D N 0.909 121.003 120.400 -0.510 0.000 2.198 102 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 102 D C -0.343 175.745 176.300 -0.354 0.000 1.079 102 D CA -0.387 53.400 54.000 -0.355 0.000 0.854 102 D CB 0.226 40.960 40.800 -0.111 0.000 1.148 102 D HN 0.109 nan 8.370 nan 0.000 0.456 103 F N 1.287 121.344 119.950 0.178 0.000 2.682 103 F HA 0.178 4.705 4.527 -0.001 0.000 0.308 103 F C 1.762 177.665 175.800 0.170 0.000 1.093 103 F CA -0.330 57.800 58.000 0.217 0.000 1.244 103 F CB -0.516 38.650 39.000 0.276 0.000 1.052 103 F HN 0.559 nan 8.300 nan 0.000 0.573 104 H N -0.070 119.114 119.070 0.189 0.000 2.518 104 H HA -0.126 4.430 4.556 -0.000 0.000 0.292 104 H C 1.903 177.252 175.328 0.036 0.000 1.068 104 H CA 1.428 57.533 56.048 0.094 0.000 1.275 104 H CB 0.178 29.976 29.762 0.059 0.000 1.375 104 H HN 0.069 nan 8.280 nan 0.000 0.563 105 L N 0.088 121.398 121.223 0.146 0.000 2.156 105 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 105 L C 1.394 178.050 176.870 -0.356 0.000 1.095 105 L CA 1.075 55.909 54.840 -0.011 0.000 0.770 105 L CB -1.045 41.187 42.059 0.290 0.000 0.914 105 L HN 0.283 nan 8.230 nan 0.000 0.439 106 A N -0.241 122.512 122.820 -0.113 0.000 2.366 106 A HA 0.168 4.488 4.320 -0.000 0.000 0.249 106 A C 0.508 177.928 177.584 -0.273 0.000 1.084 106 A CA -0.275 51.638 52.037 -0.207 0.000 0.794 106 A CB -0.068 19.044 19.000 0.187 0.000 1.034 106 A HN 0.169 nan 8.150 nan 0.000 0.491 107 K N 0.903 121.144 120.400 -0.267 0.000 2.326 107 K HA 0.067 4.387 4.320 -0.000 0.000 0.275 107 K C 0.515 177.046 176.600 -0.116 0.000 1.018 107 K CA -0.220 55.940 56.287 -0.211 0.000 0.962 107 K CB 0.472 32.856 32.500 -0.194 0.000 0.953 107 K HN 0.754 nan 8.250 nan 0.000 0.475 108 E N 5.575 125.700 120.200 -0.125 0.000 2.414 108 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 108 E C -1.824 174.754 176.600 -0.037 0.000 1.000 108 E CA -1.429 54.914 56.400 -0.095 0.000 0.914 108 E CB 0.836 30.477 29.700 -0.099 0.000 0.948 108 E HN 0.444 nan 8.360 nan 0.000 0.444 109 P HA -0.241 nan 4.420 nan 0.000 0.224 109 P C 0.471 177.803 177.300 0.054 0.000 1.153 109 P CA 2.402 65.545 63.100 0.071 0.000 0.947 109 P CB 0.057 31.761 31.700 0.006 0.000 0.790 110 N N -1.426 117.271 118.700 -0.006 0.000 2.270 110 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 110 N C 1.643 177.123 175.510 -0.050 0.000 1.016 110 N CA 0.850 53.879 53.050 -0.035 0.000 0.870 110 N CB -0.272 38.201 38.487 -0.024 0.000 0.979 110 N HN 0.350 nan 8.380 nan 0.000 0.431 111 E N 0.315 120.497 120.200 -0.031 0.000 2.158 111 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 111 E C 1.895 178.505 176.600 0.017 0.000 0.982 111 E CA 0.664 57.057 56.400 -0.011 0.000 0.823 111 E CB 0.022 29.710 29.700 -0.020 0.000 0.766 111 E HN 0.384 nan 8.360 nan 0.000 0.468 112 A N 1.348 124.171 122.820 0.004 0.000 1.929 112 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 112 A C 2.109 179.601 177.584 -0.153 0.000 1.176 112 A CA 0.682 52.764 52.037 0.075 0.000 0.628 112 A CB -0.366 18.789 19.000 0.258 0.000 0.816 112 A HN 0.214 nan 8.150 nan 0.000 0.444 113 L N 0.105 120.976 121.223 -0.586 0.000 2.127 113 L HA -0.114 4.225 4.340 -0.000 0.000 0.211 113 L C 2.028 178.766 176.870 -0.220 0.000 1.089 113 L CA 1.548 55.887 54.840 -0.835 0.000 0.757 113 L CB -0.686 40.929 42.059 -0.738 0.000 0.899 113 L HN 0.444 nan 8.230 nan 0.000 0.434 114 I N -1.901 118.631 120.570 -0.064 0.000 2.162 114 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 114 I C 2.272 178.470 176.117 0.135 0.000 1.076 114 I CA 1.399 62.719 61.300 0.034 0.000 1.353 114 I CB -0.536 37.492 38.000 0.046 0.000 1.063 114 I HN 0.158 nan 8.210 nan 0.000 0.408 115 F N 0.784 120.774 119.950 0.067 0.000 2.043 115 F HA -0.395 4.132 4.527 -0.000 0.000 0.297 115 F C 2.672 178.612 175.800 0.233 0.000 1.118 115 F CA 2.227 60.331 58.000 0.173 0.000 1.202 115 F CB -0.628 38.480 39.000 0.180 0.000 0.965 115 F HN 0.066 nan 8.300 nan 0.000 0.482 116 Y N 1.463 121.957 120.300 0.323 0.000 2.102 116 Y HA -0.388 4.162 4.550 0.000 0.000 0.280 116 Y C 2.327 178.323 175.900 0.161 0.000 1.178 116 Y CA 2.295 60.554 58.100 0.265 0.000 1.146 116 Y CB -0.876 37.767 38.460 0.304 0.000 0.968 116 Y HN 0.093 nan 8.280 nan 0.000 0.504 117 N N 0.506 119.300 118.700 0.157 0.000 2.149 117 N HA -0.173 4.566 4.740 -0.000 0.000 0.188 117 N C 1.687 177.197 175.510 0.000 0.000 1.019 117 N CA 1.703 54.779 53.050 0.043 0.000 0.857 117 N CB -0.332 38.196 38.487 0.069 0.000 0.997 117 N HN 0.453 nan 8.380 nan 0.000 0.426 118 K N 0.362 120.772 120.400 0.017 0.000 2.103 118 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 118 K C 2.029 178.735 176.600 0.176 0.000 1.052 118 K CA 0.436 56.746 56.287 0.038 0.000 0.945 118 K CB 0.042 32.501 32.500 -0.069 0.000 0.722 118 K HN 0.118 nan 8.250 nan 0.000 0.443 119 I N 1.022 121.616 120.570 0.040 0.000 2.179 119 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 119 I C 1.913 178.042 176.117 0.020 0.000 1.088 119 I CA 0.888 62.144 61.300 -0.073 0.000 1.357 119 I CB -0.250 37.698 38.000 -0.087 0.000 1.051 119 I HN 0.128 nan 8.210 nan 0.000 0.409 120 I N 0.831 121.397 120.570 -0.006 0.000 2.127 120 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 120 I C 2.200 178.389 176.117 0.120 0.000 1.075 120 I CA 1.787 63.129 61.300 0.070 0.000 1.334 120 I CB -1.524 36.404 38.000 -0.119 0.000 1.040 120 I HN 0.276 nan 8.210 nan 0.000 0.405 121 D N 0.535 120.975 120.400 0.066 0.000 2.123 121 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 121 D C 2.133 178.491 176.300 0.096 0.000 0.992 121 D CA 1.191 55.231 54.000 0.067 0.000 0.833 121 D CB -0.185 40.637 40.800 0.036 0.000 0.954 121 D HN 0.298 nan 8.370 nan 0.000 0.455 122 E N -0.337 119.930 120.200 0.112 0.000 2.150 122 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 122 E C 1.766 178.397 176.600 0.051 0.000 0.985 122 E CA 0.425 56.878 56.400 0.088 0.000 0.814 122 E CB -0.359 29.396 29.700 0.092 0.000 0.752 122 E HN 0.152 nan 8.360 nan 0.000 0.466 123 F N 1.051 121.012 119.950 0.018 0.000 2.134 123 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 123 F C 2.038 177.878 175.800 0.066 0.000 1.097 123 F CA 1.466 59.485 58.000 0.032 0.000 1.264 123 F CB -0.147 38.856 39.000 0.005 0.000 1.001 123 F HN 0.017 nan 8.300 nan 0.000 0.479 124 K N -0.300 120.242 120.400 0.237 0.000 2.103 124 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 124 K C 2.111 178.771 176.600 0.101 0.000 1.052 124 K CA 1.028 57.385 56.287 0.116 0.000 0.945 124 K CB -0.158 32.374 32.500 0.054 0.000 0.722 124 K HN 0.115 nan 8.250 nan 0.000 0.443 125 K N 1.246 121.705 120.400 0.098 0.000 2.002 125 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 125 K C 2.152 178.811 176.600 0.098 0.000 1.048 125 K CA 1.540 57.874 56.287 0.078 0.000 0.930 125 K CB 0.012 32.553 32.500 0.068 0.000 0.714 125 K HN 0.156 nan 8.250 nan 0.000 0.438 126 Q N -1.404 118.463 119.800 0.113 0.000 2.437 126 Q HA -0.151 4.189 4.340 -0.000 0.000 0.210 126 Q C 0.667 176.787 176.000 0.199 0.000 0.972 126 Q CA 1.024 56.893 55.803 0.110 0.000 0.903 126 Q CB 0.215 28.985 28.738 0.052 0.000 0.967 126 Q HN 0.298 nan 8.270 nan 0.000 0.486 127 Y N -0.944 119.395 120.300 0.066 0.000 2.387 127 Y HA 0.342 4.892 4.550 -0.000 0.000 0.088 127 Y C -1.017 174.906 175.900 0.039 0.000 0.961 127 Y CA -0.600 57.535 58.100 0.058 0.000 1.783 127 Y CB 0.574 39.088 38.460 0.090 0.000 1.102 127 Y HN -0.134 nan 8.280 nan 0.000 0.209 128 N N 1.533 120.096 118.700 -0.228 0.000 2.542 128 N HA 0.124 4.864 4.740 -0.000 0.000 0.288 128 N C -0.723 174.607 175.510 -0.299 0.000 1.115 128 N CA 0.125 52.964 53.050 -0.351 0.000 0.924 128 N CB 1.028 39.148 38.487 -0.613 0.000 1.526 128 N HN 0.641 nan 8.380 nan 0.000 0.515 129 D N 1.487 121.804 120.400 -0.138 0.000 2.392 129 D HA -0.140 4.500 4.640 -0.000 0.000 0.228 129 D C 0.180 176.412 176.300 -0.114 0.000 1.003 129 D CA 0.527 54.471 54.000 -0.092 0.000 0.917 129 D CB 0.365 41.140 40.800 -0.041 0.000 0.890 129 D HN 0.605 nan 8.370 nan 0.000 0.532 130 D N -0.182 120.118 120.400 -0.167 0.000 2.366 130 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 130 D C 1.200 177.398 176.300 -0.170 0.000 1.022 130 D CA 0.343 54.259 54.000 -0.140 0.000 0.868 130 D CB 0.279 41.008 40.800 -0.118 0.000 0.953 130 D HN -0.104 nan 8.370 nan 0.000 0.514 131 K N 0.224 120.451 120.400 -0.289 0.000 2.397 131 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 131 K C -0.201 176.297 176.600 -0.171 0.000 1.022 131 K CA -0.148 55.981 56.287 -0.264 0.000 1.141 131 K CB 1.410 33.619 32.500 -0.485 0.000 0.857 131 K HN 0.219 nan 8.250 nan 0.000 0.514 132 I N 2.866 123.344 120.570 -0.154 0.000 2.382 132 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 132 I C 0.019 176.077 176.117 -0.098 0.000 1.007 132 I CA -0.746 60.475 61.300 -0.131 0.000 1.142 132 I CB 1.120 39.058 38.000 -0.105 0.000 1.289 132 I HN -0.176 nan 8.210 nan 0.000 0.453 133 K N 7.301 127.644 120.400 -0.094 0.000 2.238 133 K HA 0.779 5.098 4.320 -0.000 0.000 0.239 133 K C -0.327 176.254 176.600 -0.031 0.000 0.987 133 K CA -0.711 55.545 56.287 -0.051 0.000 0.857 133 K CB 2.875 35.351 32.500 -0.040 0.000 1.154 133 K HN 0.651 nan 8.250 nan 0.000 0.439 134 I N -3.612 116.975 120.570 0.029 0.000 3.074 134 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 134 I C 0.158 176.341 176.117 0.109 0.000 1.153 134 I CA -1.014 60.356 61.300 0.116 0.000 0.993 134 I CB 2.139 40.258 38.000 0.198 0.000 1.237 134 I HN 0.558 nan 8.210 nan 0.000 0.443 135 G N 1.853 110.740 108.800 0.144 0.000 2.975 135 G HA2 0.399 4.359 3.960 -0.000 0.000 0.159 135 G HA3 0.399 4.359 3.960 -0.000 0.000 0.159 135 G C -0.905 174.049 174.900 0.090 0.000 1.525 135 G CA -0.534 44.612 45.100 0.076 0.000 1.075 135 G HN 0.721 nan 8.290 nan 0.000 0.574 136 K N -0.420 120.010 120.400 0.049 0.000 2.578 136 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 136 K C 0.210 176.836 176.600 0.044 0.000 0.955 136 K CA -0.734 55.597 56.287 0.074 0.000 0.825 136 K CB 1.863 34.399 32.500 0.060 0.000 1.151 136 K HN 0.288 nan 8.250 nan 0.000 0.432 137 F N 3.077 122.993 119.950 -0.057 0.000 2.043 137 F HA -0.149 4.378 4.527 0.000 0.000 0.297 137 F C 1.622 177.365 175.800 -0.095 0.000 1.121 137 F CA 2.699 60.608 58.000 -0.152 0.000 1.199 137 F CB 0.016 38.917 39.000 -0.164 0.000 0.968 137 F HN 0.716 nan 8.300 nan 0.000 0.478 138 G N -0.128 108.691 108.800 0.031 0.000 2.777 138 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.211 138 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.211 138 G C 0.457 175.319 174.900 -0.064 0.000 1.149 138 G CA -0.252 44.811 45.100 -0.063 0.000 0.785 138 G HN 0.305 nan 8.290 nan 0.000 0.536 139 N N -0.438 118.246 118.700 -0.027 0.000 2.483 139 N HA 0.165 4.905 4.740 -0.000 0.000 0.269 139 N C -1.049 174.484 175.510 0.038 0.000 1.209 139 N CA -0.569 52.500 53.050 0.031 0.000 0.969 139 N CB 1.031 39.549 38.487 0.052 0.000 1.173 139 N HN 0.129 nan 8.380 nan 0.000 0.475 140 Y N 1.520 121.815 120.300 -0.008 0.000 2.526 140 Y HA 0.138 4.688 4.550 0.000 0.000 0.330 140 Y C -0.298 175.606 175.900 0.007 0.000 1.156 140 Y CA 0.390 58.490 58.100 0.000 0.000 1.419 140 Y CB 0.347 38.810 38.460 0.005 0.000 1.250 140 Y HN 0.371 nan 8.280 nan 0.000 0.540 141 M N 4.958 124.160 119.600 -0.663 0.000 2.662 141 M HA 0.317 4.797 4.480 -0.000 0.000 0.310 141 M C -1.256 174.697 176.300 -0.578 0.000 1.204 141 M CA -0.776 54.271 55.300 -0.421 0.000 0.891 141 M CB 2.235 34.718 32.600 -0.196 0.000 1.732 141 M HN 0.719 nan 8.290 nan 0.000 0.467 142 N N 1.377 119.942 118.700 -0.225 0.000 2.410 142 N HA 0.642 5.382 4.740 -0.000 0.000 0.287 142 N C -1.993 173.492 175.510 -0.042 0.000 1.044 142 N CA -0.423 52.561 53.050 -0.109 0.000 0.881 142 N CB 1.334 39.836 38.487 0.025 0.000 1.405 142 N HN 0.557 nan 8.380 nan 0.000 0.490 143 I N 1.380 121.938 120.570 -0.020 0.000 2.439 143 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 143 I C -0.787 175.344 176.117 0.024 0.000 1.023 143 I CA -0.892 60.413 61.300 0.008 0.000 1.100 143 I CB 1.600 39.615 38.000 0.025 0.000 1.238 143 I HN 0.422 nan 8.210 nan 0.000 0.445 144 D N 6.149 126.560 120.400 0.018 0.000 2.338 144 D HA 0.281 4.921 4.640 -0.000 0.000 0.255 144 D C -0.649 175.662 176.300 0.019 0.000 1.237 144 D CA 0.267 54.279 54.000 0.020 0.000 0.883 144 D CB 1.097 41.905 40.800 0.014 0.000 1.087 144 D HN 0.142 nan 8.370 nan 0.000 0.485 145 V N 3.492 123.424 119.914 0.031 0.000 2.513 145 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 145 V C 0.503 176.613 176.094 0.026 0.000 1.035 145 V CA -0.692 61.628 62.300 0.032 0.000 0.889 145 V CB 2.130 33.995 31.823 0.069 0.000 0.988 145 V HN 0.500 nan 8.190 nan 0.000 0.440 146 T N 4.527 119.090 114.554 0.015 0.000 3.149 146 T HA 0.260 4.609 4.350 -0.000 0.000 0.373 146 T C 0.158 174.867 174.700 0.015 0.000 1.364 146 T CA -0.442 61.666 62.100 0.013 0.000 1.110 146 T CB -0.500 68.370 68.868 0.004 0.000 1.127 146 T HN 0.601 nan 8.240 nan 0.000 0.576 147 N N 3.249 121.962 118.700 0.021 0.000 2.447 147 N HA -0.012 4.728 4.740 -0.000 0.000 0.263 147 N C -0.345 175.170 175.510 0.009 0.000 1.226 147 N CA 0.118 53.180 53.050 0.020 0.000 0.906 147 N CB 0.764 39.267 38.487 0.026 0.000 1.060 147 N HN 0.507 nan 8.380 nan 0.000 0.468 148 D N 1.540 121.941 120.400 0.001 0.000 2.467 148 D HA 0.423 5.063 4.640 -0.000 0.000 0.220 148 D C 0.901 177.179 176.300 -0.037 0.000 1.103 148 D CA -0.140 53.856 54.000 -0.006 0.000 0.886 148 D CB -0.003 40.807 40.800 0.017 0.000 1.025 148 D HN 0.736 nan 8.370 nan 0.000 0.514 149 G N 4.368 113.155 108.800 -0.023 0.000 2.650 149 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.193 149 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.193 149 G C -1.840 173.061 174.900 0.001 0.000 2.403 149 G CA -0.174 44.912 45.100 -0.024 0.000 1.493 149 G HN 0.582 nan 8.290 nan 0.000 0.459 150 P HA 0.702 nan 4.420 nan 0.000 0.274 150 P C -1.104 176.206 177.300 0.017 0.000 1.256 150 P CA -0.258 62.847 63.100 0.008 0.000 0.795 150 P CB 1.879 33.590 31.700 0.019 0.000 1.038 151 V N 0.454 120.374 119.914 0.010 0.000 2.524 151 V HA 0.320 4.440 4.120 -0.000 0.000 0.297 151 V C -0.501 175.619 176.094 0.043 0.000 1.035 151 V CA -0.326 61.999 62.300 0.040 0.000 0.867 151 V CB 1.940 33.759 31.823 -0.007 0.000 1.004 151 V HN 0.707 nan 8.190 nan 0.000 0.426 152 T N 6.155 120.748 114.554 0.065 0.000 2.892 152 T HA 0.540 4.890 4.350 -0.000 0.000 0.311 152 T C -0.439 174.311 174.700 0.083 0.000 1.033 152 T CA -0.334 61.811 62.100 0.076 0.000 0.991 152 T CB 0.788 69.698 68.868 0.069 0.000 0.981 152 T HN 0.249 nan 8.240 nan 0.000 0.457 153 I N 3.359 123.983 120.570 0.091 0.000 2.385 153 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 153 I C -0.395 175.815 176.117 0.155 0.000 0.988 153 I CA -1.167 60.186 61.300 0.088 0.000 1.265 153 I CB 1.086 39.120 38.000 0.055 0.000 1.388 153 I HN 0.659 nan 8.210 nan 0.000 0.480 154 Y N 6.740 127.048 120.300 0.014 0.000 2.391 154 Y HA 0.662 5.212 4.550 -0.000 0.000 0.341 154 Y C -1.015 174.900 175.900 0.024 0.000 0.965 154 Y CA -0.733 57.378 58.100 0.018 0.000 1.067 154 Y CB 1.482 39.938 38.460 -0.005 0.000 1.199 154 Y HN 0.404 nan 8.280 nan 0.000 0.450 155 I N 5.737 125.891 120.570 -0.692 0.000 2.499 155 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 155 I C -1.440 174.243 176.117 -0.724 0.000 1.048 155 I CA -0.818 60.187 61.300 -0.492 0.000 1.062 155 I CB 1.947 39.876 38.000 -0.117 0.000 1.238 155 I HN 0.535 nan 8.210 nan 0.000 0.426 156 D N 3.510 123.626 120.400 -0.475 0.000 2.308 156 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 156 D C 0.993 177.210 176.300 -0.137 0.000 1.059 156 D CA -0.386 53.455 54.000 -0.265 0.000 0.830 156 D CB 1.940 42.668 40.800 -0.119 0.000 1.161 156 D HN 0.671 nan 8.370 nan 0.000 0.494 157 T N 0.919 115.410 114.554 -0.106 0.000 2.995 157 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 157 T C 1.329 176.028 174.700 -0.002 0.000 1.091 157 T CA 0.749 62.777 62.100 -0.119 0.000 1.128 157 T CB -0.322 68.503 68.868 -0.072 0.000 0.891 157 T HN 0.393 nan 8.240 nan 0.000 0.492 158 H N 1.890 120.907 119.070 -0.090 0.000 2.566 158 H HA 0.081 4.637 4.556 -0.000 0.000 0.285 158 H C 0.580 175.862 175.328 -0.078 0.000 1.041 158 H CA 0.489 56.489 56.048 -0.080 0.000 1.207 158 H CB -0.522 29.205 29.762 -0.060 0.000 1.353 158 H HN 0.499 nan 8.280 nan 0.000 0.604 159 D N -0.714 119.693 120.400 0.011 0.000 2.402 159 D HA 0.195 4.835 4.640 -0.000 0.000 0.216 159 D C 0.335 176.588 176.300 -0.078 0.000 1.128 159 D CA 0.025 54.010 54.000 -0.025 0.000 0.833 159 D CB 0.734 41.528 40.800 -0.011 0.000 0.971 159 D HN 0.258 nan 8.370 nan 0.000 0.503 160 I N 0.000 120.491 120.570 -0.132 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.217 61.300 -0.139 0.000 1.566 160 I CB 0.000 37.895 38.000 -0.176 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494