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 3f6m_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXRIGHGFD VHKFGENGSG PLIIGGVRIP YEKGLLAHSD GDVALHAATD DATA SEQUENCE ALLGAAALGD IGKLFPDTDP AFKGADSRGL LREAYRRILA KGYKLGNLDI DATA SEQUENCE TIIAQAPKXA PHIPQXRVNL AEDLQCHXDD INVKATTTEQ LGFTGRGEGI DATA SEQUENCE ACEAVVLLVN 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.576 175.510 0.111 0.000 1.280 -1 N CA 0.000 53.098 53.050 0.080 0.000 0.885 -1 N CB 0.000 38.544 38.487 0.095 0.000 1.341 3 I N 1.048 121.587 120.570 -0.052 0.000 2.488 3 I HA 0.733 4.903 4.170 0.000 0.000 0.299 3 I C -0.148 175.959 176.117 -0.016 0.000 0.984 3 I CA -0.028 61.258 61.300 -0.023 0.000 1.250 3 I CB 1.571 39.567 38.000 -0.008 0.000 1.389 3 I HN 0.779 nan 8.210 nan 0.000 0.488 4 G N 4.938 113.745 108.800 0.012 0.000 2.706 4 G HA2 0.347 4.307 3.960 0.000 0.000 0.297 4 G HA3 0.347 4.307 3.960 0.000 0.000 0.297 4 G C -2.089 172.866 174.900 0.092 0.000 1.403 4 G CA -0.339 44.782 45.100 0.035 0.000 0.954 4 G HN 0.718 nan 8.290 nan 0.000 0.500 5 H N 0.117 119.187 119.070 -0.000 0.000 2.679 5 H HA 0.727 5.283 4.556 0.000 0.000 0.360 5 H C -0.649 174.697 175.328 0.029 0.000 1.105 5 H CA -0.290 55.765 56.048 0.012 0.000 1.196 5 H CB 2.085 31.848 29.762 0.002 0.000 1.636 5 H HN 0.855 nan 8.280 nan 0.000 0.531 6 G N 2.572 111.020 108.800 -0.587 0.000 2.533 6 G HA2 0.513 4.473 3.960 0.000 0.000 0.304 6 G HA3 0.513 4.473 3.960 0.000 0.000 0.304 6 G C -2.179 172.474 174.900 -0.412 0.000 1.263 6 G CA -0.652 44.215 45.100 -0.389 0.000 0.964 6 G HN 0.419 nan 8.290 nan 0.000 0.479 7 F N 0.750 120.489 119.950 -0.351 0.000 2.651 7 F HA 0.564 5.091 4.527 0.000 0.000 0.329 7 F C -1.946 173.697 175.800 -0.261 0.000 1.186 7 F CA -0.805 57.049 58.000 -0.243 0.000 1.046 7 F CB 2.385 41.320 39.000 -0.109 0.000 1.296 7 F HN 0.519 nan 8.300 nan 0.000 0.497 8 D N 3.764 123.569 120.400 -0.991 0.000 2.756 8 D HA 0.692 5.332 4.640 0.000 0.000 0.226 8 D C -1.676 174.085 176.300 -0.897 0.000 1.186 8 D CA -0.267 53.198 54.000 -0.893 0.000 0.845 8 D CB 2.735 43.121 40.800 -0.689 0.000 1.610 8 D HN 0.544 nan 8.370 nan 0.000 0.465 9 V N 0.618 120.086 119.914 -0.743 0.000 2.971 9 V HA 0.695 4.815 4.120 0.000 0.000 0.309 9 V C -1.778 173.942 176.094 -0.623 0.000 1.130 9 V CA -0.422 61.570 62.300 -0.513 0.000 0.964 9 V CB 2.118 33.754 31.823 -0.311 0.000 1.029 9 V HN 0.674 nan 8.190 nan 0.000 0.427 10 H N 2.534 121.487 119.070 -0.195 0.000 2.679 10 H HA 0.490 5.046 4.556 0.000 0.000 0.360 10 H C -0.790 174.393 175.328 -0.242 0.000 1.105 10 H CA -0.696 55.245 56.048 -0.177 0.000 1.196 10 H CB 2.414 32.096 29.762 -0.134 0.000 1.636 10 H HN 0.917 nan 8.280 nan 0.000 0.531 11 K N 2.562 122.927 120.400 -0.059 0.000 2.237 11 K HA 0.186 4.506 4.320 0.000 0.000 0.270 11 K C -0.474 176.101 176.600 -0.040 0.000 1.015 11 K CA -0.271 55.969 56.287 -0.078 0.000 0.949 11 K CB 0.577 33.062 32.500 -0.026 0.000 0.976 11 K HN 0.304 nan 8.250 nan 0.000 0.472 12 F N 1.636 121.638 119.950 0.087 0.000 2.471 12 F HA 0.126 4.653 4.527 0.000 0.000 0.353 12 F C 1.546 177.384 175.800 0.063 0.000 1.113 12 F CA 0.152 58.207 58.000 0.092 0.000 1.262 12 F CB 0.892 39.965 39.000 0.122 0.000 1.146 12 F HN 0.737 nan 8.300 nan 0.000 0.578 13 G N 2.103 111.080 108.800 0.295 0.000 2.514 13 G HA2 0.165 4.125 3.960 0.000 0.000 0.245 13 G HA3 0.165 4.125 3.960 0.000 0.000 0.245 13 G C -0.347 174.623 174.900 0.117 0.000 1.488 13 G CA -0.321 44.872 45.100 0.156 0.000 1.063 13 G HN 0.561 nan 8.290 nan 0.000 0.557 14 E N -0.922 119.316 120.200 0.065 0.000 2.816 14 E HA 0.087 4.437 4.350 0.000 0.000 0.260 14 E C 0.893 177.492 176.600 -0.002 0.000 1.414 14 E CA -0.245 56.172 56.400 0.029 0.000 1.074 14 E CB 0.218 29.928 29.700 0.017 0.000 1.123 14 E HN 0.409 nan 8.360 nan 0.000 0.664 15 N N 0.125 118.807 118.700 -0.029 0.000 2.484 15 N HA 0.055 4.795 4.740 0.000 0.000 0.245 15 N C 0.136 175.614 175.510 -0.054 0.000 1.184 15 N CA -0.049 52.961 53.050 -0.067 0.000 0.884 15 N CB 0.051 38.493 38.487 -0.074 0.000 1.182 15 N HN 0.435 nan 8.380 nan 0.000 0.493 16 G N -0.309 108.473 108.800 -0.030 0.000 2.908 16 G HA2 0.058 4.018 3.960 0.000 0.000 0.188 16 G HA3 0.058 4.018 3.960 0.000 0.000 0.188 16 G C 0.709 175.594 174.900 -0.025 0.000 1.903 16 G CA 0.379 45.467 45.100 -0.021 0.000 0.883 16 G HN 0.269 nan 8.290 nan 0.000 0.515 17 S N -1.972 113.724 115.700 -0.006 0.000 3.799 17 S HA 0.448 4.918 4.470 0.000 0.000 0.170 17 S C 1.718 176.333 174.600 0.024 0.000 0.840 17 S CA 1.152 59.352 58.200 -0.001 0.000 1.025 17 S CB 0.058 63.257 63.200 -0.002 0.000 1.455 17 S HN 1.716 nan 8.310 nan 0.000 0.804 18 G N 2.153 110.968 108.800 0.025 0.000 2.779 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.230 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.230 18 G C -2.218 172.698 174.900 0.027 0.000 1.243 18 G CA 0.144 45.265 45.100 0.035 0.000 0.769 18 G HN 0.535 nan 8.290 nan 0.000 0.516 19 P HA 0.294 nan 4.420 nan 0.000 0.265 19 P C 0.584 177.920 177.300 0.060 0.000 1.151 19 P CA 0.279 63.419 63.100 0.066 0.000 0.755 19 P CB -0.038 31.692 31.700 0.049 0.000 0.756 20 L N 2.288 123.575 121.223 0.106 0.000 2.578 20 L HA 0.095 4.435 4.340 0.000 0.000 0.279 20 L C 0.190 177.059 176.870 -0.002 0.000 1.227 20 L CA 0.549 55.434 54.840 0.074 0.000 0.900 20 L CB -0.946 41.193 42.059 0.134 0.000 1.144 20 L HN 0.208 nan 8.230 nan 0.000 0.496 21 I N 5.060 125.617 120.570 -0.022 0.000 2.331 21 I HA 0.517 4.687 4.170 0.000 0.000 0.292 21 I C 0.082 176.169 176.117 -0.050 0.000 0.998 21 I CA -0.297 60.975 61.300 -0.047 0.000 1.267 21 I CB 1.293 39.266 38.000 -0.045 0.000 1.386 21 I HN 0.813 nan 8.210 nan 0.000 0.476 22 I N 3.708 124.241 120.570 -0.062 0.000 2.722 22 I HA 0.664 4.834 4.170 0.000 0.000 0.295 22 I C 0.667 176.759 176.117 -0.043 0.000 1.161 22 I CA -0.420 60.851 61.300 -0.049 0.000 1.032 22 I CB 2.185 40.152 38.000 -0.054 0.000 1.244 22 I HN 0.704 nan 8.210 nan 0.000 0.421 23 G N 4.174 112.957 108.800 -0.028 0.000 2.422 23 G HA2 -0.012 3.948 3.960 0.000 0.000 0.301 23 G HA3 -0.012 3.948 3.960 0.000 0.000 0.301 23 G C 1.122 176.008 174.900 -0.024 0.000 0.981 23 G CA 0.658 45.745 45.100 -0.022 0.000 0.994 23 G HN 2.429 nan 8.290 nan 0.000 0.514 24 G N -3.249 105.534 108.800 -0.029 0.000 2.180 24 G HA2 -0.041 3.919 3.960 0.000 0.000 0.263 24 G HA3 -0.041 3.919 3.960 0.000 0.000 0.263 24 G C 0.354 175.238 174.900 -0.028 0.000 0.989 24 G CA 0.777 45.860 45.100 -0.029 0.000 0.692 24 G HN 1.680 nan 8.290 nan 0.000 0.526 25 V N 0.286 120.177 119.914 -0.039 0.000 2.555 25 V HA 0.568 4.688 4.120 0.000 0.000 0.302 25 V C 0.699 176.739 176.094 -0.090 0.000 1.038 25 V CA -1.126 61.146 62.300 -0.048 0.000 0.887 25 V CB 1.940 33.743 31.823 -0.033 0.000 0.991 25 V HN 0.303 nan 8.190 nan 0.000 0.434 26 R N 4.107 124.561 120.500 -0.076 0.000 2.196 26 R HA 0.541 4.881 4.340 0.000 0.000 0.340 26 R C -1.159 175.062 176.300 -0.132 0.000 1.043 26 R CA -0.270 55.785 56.100 -0.076 0.000 0.883 26 R CB 0.488 30.768 30.300 -0.033 0.000 1.078 26 R HN 0.653 nan 8.270 nan 0.000 0.462 27 I N 6.988 127.453 120.570 -0.176 0.000 2.339 27 I HA 0.300 4.470 4.170 0.000 0.000 0.290 27 I C -2.043 174.045 176.117 -0.047 0.000 0.994 27 I CA -2.622 58.517 61.300 -0.267 0.000 1.191 27 I CB 2.016 39.758 38.000 -0.429 0.000 1.343 27 I HN 0.323 nan 8.210 nan 0.000 0.458 28 P HA 0.151 nan 4.420 nan 0.000 0.268 28 P C -1.323 176.098 177.300 0.202 0.000 1.204 28 P CA 0.265 63.420 63.100 0.091 0.000 0.768 28 P CB 0.334 32.088 31.700 0.090 0.000 0.842 29 Y N 1.008 121.296 120.300 -0.019 0.000 2.620 29 Y HA 0.060 4.610 4.550 0.000 0.000 0.331 29 Y C 1.026 176.894 175.900 -0.054 0.000 1.173 29 Y CA -0.780 57.297 58.100 -0.037 0.000 1.076 29 Y CB 1.216 39.656 38.460 -0.034 0.000 1.336 29 Y HN 0.276 nan 8.280 nan 0.000 0.459 30 E N 2.291 122.113 120.200 -0.630 0.000 2.058 30 E HA -0.130 4.220 4.350 0.000 0.000 0.194 30 E C -0.432 175.990 176.600 -0.296 0.000 0.997 30 E CA 1.503 57.630 56.400 -0.455 0.000 0.801 30 E CB -0.206 29.145 29.700 -0.581 0.000 0.746 30 E HN 0.600 nan 8.360 nan 0.000 0.450 31 K N 0.351 120.551 120.400 -0.333 0.000 2.267 31 K HA 0.696 5.016 4.320 0.000 0.000 0.246 31 K C 0.338 177.051 176.600 0.189 0.000 0.954 31 K CA -0.658 55.590 56.287 -0.066 0.000 0.824 31 K CB 2.284 34.712 32.500 -0.119 0.000 1.167 31 K HN 0.004 nan 8.250 nan 0.000 0.431 32 G N 1.153 110.078 108.800 0.207 0.000 2.601 32 G HA2 0.535 4.495 3.960 0.000 0.000 0.317 32 G HA3 0.535 4.495 3.960 0.000 0.000 0.317 32 G C -0.631 174.465 174.900 0.327 0.000 1.246 32 G CA -1.136 44.117 45.100 0.254 0.000 1.012 32 G HN 0.402 nan 8.290 nan 0.000 0.494 33 L N -0.434 120.898 121.223 0.183 0.000 2.375 33 L HA 0.396 4.736 4.340 0.000 0.000 0.271 33 L C -0.281 176.593 176.870 0.006 0.000 1.107 33 L CA -0.579 54.300 54.840 0.065 0.000 0.806 33 L CB 1.457 43.477 42.059 -0.065 0.000 1.146 33 L HN 0.194 nan 8.230 nan 0.000 0.447 34 L N 3.032 124.268 121.223 0.020 0.000 2.259 34 L HA 0.640 4.980 4.340 0.000 0.000 0.288 34 L C -0.039 176.831 176.870 0.000 0.000 1.051 34 L CA 0.095 54.945 54.840 0.017 0.000 0.824 34 L CB 1.045 43.138 42.059 0.057 0.000 1.206 34 L HN 0.733 nan 8.230 nan 0.000 0.429 35 A N 0.912 123.686 122.820 -0.076 0.000 2.587 35 A HA 0.350 4.670 4.320 0.000 0.000 0.293 35 A C -0.024 177.562 177.584 0.002 0.000 1.087 35 A CA -0.562 51.432 52.037 -0.071 0.000 0.692 35 A CB 0.849 19.535 19.000 -0.523 0.000 1.291 35 A HN 0.767 nan 8.150 nan 0.000 0.407 36 H N 0.584 119.653 119.070 -0.003 0.000 2.521 36 H HA 0.115 4.671 4.556 0.000 0.000 0.286 36 H C 1.090 176.412 175.328 -0.009 0.000 1.034 36 H CA 2.174 58.227 56.048 0.009 0.000 1.278 36 H CB 0.291 30.077 29.762 0.041 0.000 1.386 36 H HN 0.759 nan 8.280 nan 0.000 0.567 37 S N -1.412 114.229 115.700 -0.099 0.000 2.788 37 S HA 0.039 4.509 4.470 0.000 0.000 0.291 37 S C 1.483 175.992 174.600 -0.151 0.000 1.061 37 S CA -0.184 57.928 58.200 -0.147 0.000 0.923 37 S CB 0.606 63.757 63.200 -0.082 0.000 1.339 37 S HN 0.427 nan 8.310 nan 0.000 0.591 38 D N 0.321 120.643 120.400 -0.130 0.000 2.190 38 D HA -0.040 4.600 4.640 0.000 0.000 0.200 38 D C 1.245 177.452 176.300 -0.155 0.000 0.992 38 D CA 1.744 55.672 54.000 -0.119 0.000 0.854 38 D CB -1.176 39.568 40.800 -0.093 0.000 0.936 38 D HN 1.559 nan 8.370 nan 0.000 0.462 39 G N 1.444 110.107 108.800 -0.229 0.000 2.248 39 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 39 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 39 G C -0.431 174.342 174.900 -0.212 0.000 1.082 39 G CA 0.269 45.117 45.100 -0.420 0.000 0.863 39 G HN 0.560 nan 8.290 nan 0.000 0.495 40 D N 0.596 120.950 120.400 -0.078 0.000 2.485 40 D HA 0.389 5.029 4.640 0.000 0.000 0.229 40 D C 1.922 178.269 176.300 0.078 0.000 1.101 40 D CA 0.093 54.088 54.000 -0.009 0.000 0.906 40 D CB 0.862 41.648 40.800 -0.024 0.000 1.019 40 D HN 0.530 nan 8.370 nan 0.000 0.516 41 V N 2.556 122.533 119.914 0.105 0.000 2.568 41 V HA -0.177 3.943 4.120 0.000 0.000 0.253 41 V C 2.045 178.138 176.094 -0.002 0.000 1.072 41 V CA 1.793 64.140 62.300 0.079 0.000 1.084 41 V CB -0.971 30.843 31.823 -0.014 0.000 0.676 41 V HN 0.415 nan 8.190 nan 0.000 0.469 42 A N 0.815 123.631 122.820 -0.006 0.000 1.897 42 A HA 0.075 4.395 4.320 0.000 0.000 0.215 42 A C 2.241 179.822 177.584 -0.004 0.000 1.181 42 A CA 1.897 53.921 52.037 -0.021 0.000 0.620 42 A CB -0.533 18.454 19.000 -0.022 0.000 0.821 42 A HN 0.566 nan 8.150 nan 0.000 0.443 43 L N -1.664 119.569 121.223 0.017 0.000 2.072 43 L HA -0.145 4.195 4.340 0.000 0.000 0.205 43 L C 2.594 179.514 176.870 0.083 0.000 1.079 43 L CA 1.635 56.490 54.840 0.025 0.000 0.752 43 L CB -0.893 41.169 42.059 0.005 0.000 0.906 43 L HN 0.640 nan 8.230 nan 0.000 0.436 44 H N 0.138 119.200 119.070 -0.014 0.000 2.421 44 H HA -0.131 4.425 4.556 0.000 0.000 0.298 44 H C 2.142 177.451 175.328 -0.033 0.000 1.087 44 H CA 0.923 56.969 56.048 -0.003 0.000 1.330 44 H CB 0.452 30.235 29.762 0.035 0.000 1.388 44 H HN 0.353 nan 8.280 nan 0.000 0.526 45 A N 0.457 123.259 122.820 -0.030 0.000 1.975 45 A HA 0.124 4.444 4.320 0.000 0.000 0.215 45 A C 2.476 180.025 177.584 -0.058 0.000 1.170 45 A CA 0.830 52.794 52.037 -0.121 0.000 0.656 45 A CB -0.580 18.321 19.000 -0.165 0.000 0.821 45 A HN 0.526 nan 8.150 nan 0.000 0.449 46 A N -0.666 122.142 122.820 -0.019 0.000 1.898 46 A HA -0.044 4.276 4.320 0.000 0.000 0.216 46 A C 2.277 179.871 177.584 0.016 0.000 1.181 46 A CA 2.198 54.227 52.037 -0.013 0.000 0.620 46 A CB -1.199 17.791 19.000 -0.017 0.000 0.819 46 A HN 0.385 nan 8.150 nan 0.000 0.442 47 T N 0.264 114.851 114.554 0.055 0.000 2.684 47 T HA -0.145 4.205 4.350 0.000 0.000 0.267 47 T C 1.585 176.337 174.700 0.087 0.000 1.036 47 T CA 1.638 63.793 62.100 0.092 0.000 1.148 47 T CB -0.445 68.504 68.868 0.135 0.000 0.863 47 T HN 0.428 nan 8.240 nan 0.000 0.436 48 D N 1.045 121.494 120.400 0.082 0.000 2.123 48 D HA -0.033 4.607 4.640 0.000 0.000 0.196 48 D C 2.340 178.650 176.300 0.017 0.000 0.992 48 D CA 1.253 55.283 54.000 0.051 0.000 0.833 48 D CB -0.520 40.290 40.800 0.017 0.000 0.954 48 D HN 0.379 nan 8.370 nan 0.000 0.455 49 A N 0.676 123.489 122.820 -0.011 0.000 1.851 49 A HA -0.188 4.132 4.320 0.000 0.000 0.216 49 A C 2.447 180.039 177.584 0.013 0.000 1.195 49 A CA 1.292 53.323 52.037 -0.010 0.000 0.622 49 A CB -1.000 17.982 19.000 -0.030 0.000 0.831 49 A HN 0.242 nan 8.150 nan 0.000 0.444 50 L N -0.748 120.492 121.223 0.029 0.000 1.990 50 L HA -0.253 4.087 4.340 0.000 0.000 0.213 50 L C 2.660 179.555 176.870 0.042 0.000 1.072 50 L CA 1.670 56.541 54.840 0.052 0.000 0.755 50 L CB -0.621 41.496 42.059 0.097 0.000 0.889 50 L HN 0.399 nan 8.230 nan 0.000 0.432 51 L N -0.788 120.463 121.223 0.047 0.000 2.083 51 L HA -0.140 4.200 4.340 0.000 0.000 0.209 51 L C 2.647 179.520 176.870 0.005 0.000 1.083 51 L CA 1.259 56.115 54.840 0.026 0.000 0.752 51 L CB -1.135 40.937 42.059 0.021 0.000 0.899 51 L HN 0.354 nan 8.230 nan 0.000 0.433 52 G N -0.392 108.414 108.800 0.009 0.000 2.418 52 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 52 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 52 G C 1.790 176.679 174.900 -0.018 0.000 1.158 52 G CA 0.770 45.873 45.100 0.006 0.000 0.771 52 G HN 0.456 nan 8.290 nan 0.000 0.545 53 A N 1.144 123.944 122.820 -0.034 0.000 1.902 53 A HA 0.313 4.633 4.320 0.000 0.000 0.217 53 A C 2.601 180.088 177.584 -0.162 0.000 1.181 53 A CA 2.024 54.009 52.037 -0.088 0.000 0.623 53 A CB -0.638 18.306 19.000 -0.092 0.000 0.818 53 A HN 0.858 nan 8.150 nan 0.000 0.443 54 A N -1.086 121.656 122.820 -0.131 0.000 2.252 54 A HA 0.466 4.786 4.320 0.000 0.000 0.207 54 A C 1.345 178.907 177.584 -0.036 0.000 1.194 54 A CA 1.004 52.969 52.037 -0.120 0.000 0.809 54 A CB -1.351 17.640 19.000 -0.015 0.000 0.814 54 A HN 1.973 nan 8.150 nan 0.000 0.482 55 A N -0.998 121.800 122.820 -0.038 0.000 2.364 55 A HA -0.167 4.153 4.320 0.000 0.000 0.288 55 A C 0.674 178.256 177.584 -0.003 0.000 1.433 55 A CA 1.281 53.311 52.037 -0.012 0.000 0.757 55 A CB -2.020 16.977 19.000 -0.004 0.000 1.098 55 A HN 0.704 nan 8.150 nan 0.000 0.380 56 L N -0.957 120.261 121.223 -0.008 0.000 2.769 56 L HA 0.456 4.796 4.340 0.000 0.000 0.240 56 L C 1.684 178.533 176.870 -0.035 0.000 1.163 56 L CA 0.375 55.204 54.840 -0.018 0.000 0.962 56 L CB -0.337 41.711 42.059 -0.017 0.000 1.258 56 L HN 1.311 nan 8.230 nan 0.000 0.513 57 G N 1.618 110.405 108.800 -0.022 0.000 2.742 57 G HA2 -0.278 3.682 3.960 0.000 0.000 0.255 57 G HA3 -0.278 3.682 3.960 0.000 0.000 0.255 57 G C -0.647 174.246 174.900 -0.013 0.000 1.322 57 G CA 0.176 45.262 45.100 -0.022 0.000 0.967 57 G HN 0.481 nan 8.290 nan 0.000 0.556 58 D N -1.257 119.128 120.400 -0.025 0.000 2.838 58 D HA 0.536 5.176 4.640 0.000 0.000 0.334 58 D C 1.646 177.927 176.300 -0.033 0.000 1.315 58 D CA -0.099 53.904 54.000 0.005 0.000 0.917 58 D CB -0.254 40.571 40.800 0.041 0.000 1.435 58 D HN 0.977 nan 8.370 nan 0.000 0.517 59 I N -0.923 119.672 120.570 0.041 0.000 2.286 59 I HA -0.010 4.160 4.170 0.000 0.000 0.248 59 I C 2.236 178.313 176.117 -0.067 0.000 1.115 59 I CA 1.567 62.888 61.300 0.033 0.000 1.392 59 I CB -1.220 36.870 38.000 0.150 0.000 1.065 59 I HN 0.530 nan 8.210 nan 0.000 0.418 60 G N 2.026 110.818 108.800 -0.014 0.000 2.529 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 60 G C 1.721 176.561 174.900 -0.099 0.000 1.177 60 G CA 0.758 45.838 45.100 -0.032 0.000 0.773 60 G HN 0.220 nan 8.290 nan 0.000 0.573 61 K N -0.453 119.874 120.400 -0.122 0.000 2.442 61 K HA 0.107 4.427 4.320 0.000 0.000 0.198 61 K C 2.186 178.629 176.600 -0.261 0.000 1.042 61 K CA 0.522 56.722 56.287 -0.144 0.000 0.958 61 K CB -0.007 32.430 32.500 -0.106 0.000 0.766 61 K HN 0.322 nan 8.250 nan 0.000 0.474 62 L N -1.429 119.493 121.223 -0.501 0.000 2.467 62 L HA 0.144 4.484 4.340 0.000 0.000 0.213 62 L C -0.040 176.266 176.870 -0.941 0.000 1.053 62 L CA 0.657 54.953 54.840 -0.907 0.000 0.847 62 L CB 0.338 41.408 42.059 -1.648 0.000 1.075 62 L HN -0.110 nan 8.230 nan 0.000 0.479 63 F N 0.296 120.106 119.950 -0.233 0.000 2.686 63 F HA 0.440 4.967 4.527 0.000 0.000 0.365 63 F C -2.233 173.404 175.800 -0.271 0.000 1.196 63 F CA -3.317 54.360 58.000 -0.539 0.000 1.198 63 F CB -0.414 37.923 39.000 -1.106 0.000 1.454 63 F HN -0.214 nan 8.300 nan 0.000 0.539 64 P HA -0.141 nan 4.420 nan 0.000 0.257 64 P C 0.967 178.377 177.300 0.183 0.000 1.153 64 P CA 0.673 63.854 63.100 0.135 0.000 0.762 64 P CB 0.983 32.788 31.700 0.174 0.000 0.743 65 D N 2.684 123.124 120.400 0.067 0.000 2.144 65 D HA -0.145 4.495 4.640 0.000 0.000 0.199 65 D C 1.549 177.769 176.300 -0.133 0.000 0.984 65 D CA 2.065 56.056 54.000 -0.015 0.000 0.834 65 D CB 0.092 40.855 40.800 -0.061 0.000 0.955 65 D HN 0.444 nan 8.370 nan 0.000 0.465 66 T N -1.214 113.315 114.554 -0.041 0.000 2.720 66 T HA -0.217 4.133 4.350 0.000 0.000 0.268 66 T C 0.960 175.681 174.700 0.035 0.000 1.037 66 T CA 0.641 62.721 62.100 -0.034 0.000 1.144 66 T CB -0.482 68.386 68.868 0.000 0.000 0.864 66 T HN -0.108 nan 8.240 nan 0.000 0.444 67 D N 3.457 123.935 120.400 0.130 0.000 2.502 67 D HA 0.101 4.741 4.640 0.000 0.000 0.249 67 D C -1.689 174.688 176.300 0.129 0.000 1.188 67 D CA -1.892 52.190 54.000 0.136 0.000 0.890 67 D CB 1.285 42.229 40.800 0.240 0.000 1.140 67 D HN 0.149 nan 8.370 nan 0.000 0.505 68 P HA -0.018 nan 4.420 nan 0.000 0.230 68 P C 0.731 177.983 177.300 -0.081 0.000 1.158 68 P CA 0.653 63.778 63.100 0.041 0.000 0.769 68 P CB 0.192 31.898 31.700 0.011 0.000 0.807 69 A N -1.407 121.247 122.820 -0.277 0.000 2.172 69 A HA -0.086 4.234 4.320 0.000 0.000 0.216 69 A C 0.997 178.213 177.584 -0.612 0.000 1.154 69 A CA 1.097 52.821 52.037 -0.522 0.000 0.701 69 A CB -1.277 17.267 19.000 -0.760 0.000 0.789 69 A HN 0.161 nan 8.150 nan 0.000 0.465 70 F N -0.484 119.499 119.950 0.054 0.000 2.698 70 F HA 0.294 4.821 4.527 0.000 0.000 0.304 70 F C 0.478 176.212 175.800 -0.109 0.000 1.108 70 F CA -0.766 57.242 58.000 0.014 0.000 1.263 70 F CB 0.077 39.126 39.000 0.082 0.000 1.013 70 F HN -0.106 nan 8.300 nan 0.000 0.532 71 K N 0.966 121.314 120.400 -0.086 0.000 2.361 71 K HA 0.308 4.628 4.320 0.000 0.000 0.283 71 K C 1.261 177.717 176.600 -0.241 0.000 1.078 71 K CA 0.801 56.860 56.287 -0.380 0.000 1.041 71 K CB -0.188 32.198 32.500 -0.191 0.000 0.932 71 K HN 0.469 nan 8.250 nan 0.000 0.462 72 G N 2.218 110.852 108.800 -0.278 0.000 2.184 72 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 72 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 72 G C 0.343 175.183 174.900 -0.101 0.000 0.975 72 G CA 0.113 45.118 45.100 -0.159 0.000 0.642 72 G HN 0.838 nan 8.290 nan 0.000 0.536 73 A N 0.054 122.834 122.820 -0.067 0.000 2.586 73 A HA 0.384 4.704 4.320 0.000 0.000 0.231 73 A C 0.622 178.170 177.584 -0.061 0.000 1.055 73 A CA 0.967 52.990 52.037 -0.024 0.000 0.756 73 A CB 0.187 19.241 19.000 0.090 0.000 0.988 73 A HN 0.673 nan 8.150 nan 0.000 0.509 74 D N 1.609 121.973 120.400 -0.060 0.000 2.371 74 D HA 0.191 4.832 4.640 0.000 0.000 0.256 74 D C 1.117 177.359 176.300 -0.096 0.000 1.193 74 D CA 0.528 54.486 54.000 -0.070 0.000 0.881 74 D CB 0.765 41.532 40.800 -0.055 0.000 1.143 74 D HN 0.318 nan 8.370 nan 0.000 0.473 75 S N 3.483 119.128 115.700 -0.091 0.000 2.442 75 S HA -0.115 4.355 4.470 0.000 0.000 0.236 75 S C 1.779 176.327 174.600 -0.085 0.000 1.007 75 S CA 0.704 58.846 58.200 -0.098 0.000 0.965 75 S CB 0.064 63.225 63.200 -0.065 0.000 0.773 75 S HN 0.516 nan 8.310 nan 0.000 0.504 76 R N 0.348 120.808 120.500 -0.067 0.000 2.115 76 R HA 0.003 4.343 4.340 0.000 0.000 0.226 76 R C 2.649 178.914 176.300 -0.059 0.000 1.100 76 R CA 0.999 57.068 56.100 -0.052 0.000 0.980 76 R CB -0.607 29.670 30.300 -0.038 0.000 0.875 76 R HN 0.444 nan 8.270 nan 0.000 0.445 77 G N 1.415 110.168 108.800 -0.079 0.000 2.421 77 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 77 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 77 G C 1.444 176.245 174.900 -0.165 0.000 1.171 77 G CA 0.491 45.535 45.100 -0.093 0.000 0.775 77 G HN 0.112 nan 8.290 nan 0.000 0.543 78 L N -0.296 120.765 121.223 -0.269 0.000 2.017 78 L HA -0.019 4.321 4.340 0.000 0.000 0.208 78 L C 2.675 179.455 176.870 -0.150 0.000 1.073 78 L CA 0.510 55.064 54.840 -0.477 0.000 0.745 78 L CB -0.614 41.110 42.059 -0.558 0.000 0.894 78 L HN 0.200 nan 8.230 nan 0.000 0.432 79 L N 0.118 121.306 121.223 -0.058 0.000 2.013 79 L HA -0.242 4.098 4.340 0.000 0.000 0.212 79 L C 2.758 179.672 176.870 0.073 0.000 1.073 79 L CA 1.837 56.692 54.840 0.026 0.000 0.753 79 L CB -0.544 41.511 42.059 -0.005 0.000 0.890 79 L HN 0.100 nan 8.230 nan 0.000 0.432 80 R N -0.947 119.577 120.500 0.040 0.000 2.096 80 R HA -0.198 4.142 4.340 0.000 0.000 0.235 80 R C 2.220 178.600 176.300 0.133 0.000 1.127 80 R CA 1.402 57.555 56.100 0.089 0.000 0.968 80 R CB -0.224 30.104 30.300 0.047 0.000 0.861 80 R HN 0.438 nan 8.270 nan 0.000 0.440 81 E N 0.792 121.053 120.200 0.101 0.000 2.047 81 E HA -0.114 4.236 4.350 0.000 0.000 0.191 81 E C 1.769 178.515 176.600 0.243 0.000 0.987 81 E CA 1.643 58.142 56.400 0.165 0.000 0.799 81 E CB -0.236 29.566 29.700 0.170 0.000 0.752 81 E HN 0.272 nan 8.360 nan 0.000 0.449 82 A N -0.197 122.811 122.820 0.313 0.000 1.927 82 A HA -0.239 4.081 4.320 0.000 0.000 0.220 82 A C 2.289 180.011 177.584 0.230 0.000 1.185 82 A CA 1.885 54.087 52.037 0.274 0.000 0.639 82 A CB -1.141 18.023 19.000 0.274 0.000 0.820 82 A HN 0.545 nan 8.150 nan 0.000 0.451 83 Y N -0.071 120.282 120.300 0.089 0.000 2.263 83 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 83 Y C 2.455 178.397 175.900 0.070 0.000 1.130 83 Y CA 1.549 59.692 58.100 0.071 0.000 1.179 83 Y CB -0.459 38.034 38.460 0.056 0.000 0.998 83 Y HN 0.308 nan 8.280 nan 0.000 0.532 84 R N -0.062 120.488 120.500 0.083 0.000 2.112 84 R HA -0.230 4.110 4.340 0.000 0.000 0.242 84 R C 2.362 178.646 176.300 -0.028 0.000 1.137 84 R CA 2.222 58.327 56.100 0.008 0.000 0.944 84 R CB -0.051 30.291 30.300 0.071 0.000 0.857 84 R HN 0.256 nan 8.270 nan 0.000 0.435 85 R N -0.072 120.442 120.500 0.023 0.000 2.075 85 R HA -0.113 4.227 4.340 0.000 0.000 0.232 85 R C 2.350 178.648 176.300 -0.003 0.000 1.126 85 R CA 1.248 57.358 56.100 0.017 0.000 0.963 85 R CB -0.734 29.588 30.300 0.037 0.000 0.858 85 R HN 0.287 nan 8.270 nan 0.000 0.435 86 I N 1.364 121.929 120.570 -0.009 0.000 2.226 86 I HA -0.257 3.913 4.170 0.000 0.000 0.245 86 I C 2.440 178.522 176.117 -0.058 0.000 1.100 86 I CA 1.200 62.508 61.300 0.013 0.000 1.374 86 I CB -0.278 37.755 38.000 0.054 0.000 1.057 86 I HN 0.014 nan 8.210 nan 0.000 0.413 87 L N -0.067 121.011 121.223 -0.242 0.000 2.012 87 L HA -0.252 4.088 4.340 0.000 0.000 0.210 87 L C 2.793 179.588 176.870 -0.125 0.000 1.073 87 L CA 1.412 56.111 54.840 -0.235 0.000 0.748 87 L CB -0.955 40.914 42.059 -0.317 0.000 0.891 87 L HN 0.266 nan 8.230 nan 0.000 0.431 88 A N 0.036 122.802 122.820 -0.090 0.000 1.927 88 A HA -0.249 4.071 4.320 0.000 0.000 0.220 88 A C 2.134 179.681 177.584 -0.062 0.000 1.185 88 A CA 1.846 53.848 52.037 -0.058 0.000 0.639 88 A CB -0.437 18.545 19.000 -0.031 0.000 0.820 88 A HN 0.356 nan 8.150 nan 0.000 0.451 89 K N -1.322 119.050 120.400 -0.047 0.000 2.505 89 K HA 0.185 4.505 4.320 0.000 0.000 0.192 89 K C 0.976 177.425 176.600 -0.252 0.000 1.025 89 K CA 0.592 56.839 56.287 -0.067 0.000 1.086 89 K CB -0.218 32.321 32.500 0.065 0.000 0.840 89 K HN 0.805 nan 8.250 nan 0.000 0.514 90 G N 1.079 109.736 108.800 -0.240 0.000 2.136 90 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 90 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 90 G C -0.292 174.340 174.900 -0.447 0.000 0.989 90 G CA 0.021 44.918 45.100 -0.339 0.000 0.682 90 G HN 0.319 nan 8.290 nan 0.000 0.522 91 Y N -0.611 119.662 120.300 -0.044 0.000 2.602 91 Y HA 0.794 5.344 4.550 0.000 0.000 0.330 91 Y C 0.551 176.424 175.900 -0.044 0.000 1.114 91 Y CA -0.917 57.170 58.100 -0.023 0.000 1.182 91 Y CB 1.861 40.321 38.460 -0.000 0.000 1.305 91 Y HN 0.095 nan 8.280 nan 0.000 0.502 92 K N 1.154 121.692 120.400 0.231 0.000 2.546 92 K HA 0.388 4.708 4.320 0.000 0.000 0.264 92 K C -1.902 174.857 176.600 0.266 0.000 0.937 92 K CA -1.000 55.410 56.287 0.204 0.000 0.833 92 K CB 1.981 34.568 32.500 0.144 0.000 1.378 92 K HN 0.609 nan 8.250 nan 0.000 0.432 93 L N 3.462 124.900 121.223 0.358 0.000 2.499 93 L HA 0.219 4.559 4.340 0.000 0.000 0.273 93 L C 0.837 177.783 176.870 0.127 0.000 1.195 93 L CA 1.137 56.101 54.840 0.206 0.000 0.882 93 L CB 1.024 43.141 42.059 0.096 0.000 1.133 93 L HN 0.842 nan 8.230 nan 0.000 0.483 94 G N 4.110 112.963 108.800 0.088 0.000 2.610 94 G HA2 0.063 4.023 3.960 0.000 0.000 0.215 94 G HA3 0.063 4.023 3.960 0.000 0.000 0.215 94 G C -0.052 174.873 174.900 0.041 0.000 1.243 94 G CA 0.548 45.686 45.100 0.062 0.000 0.847 94 G HN 0.899 nan 8.290 nan 0.000 0.560 95 N N -2.470 116.246 118.700 0.027 0.000 2.825 95 N HA 0.560 5.300 4.740 0.000 0.000 0.253 95 N C -1.728 173.782 175.510 0.001 0.000 1.426 95 N CA -0.871 52.184 53.050 0.009 0.000 0.851 95 N CB 1.831 40.322 38.487 0.007 0.000 1.470 95 N HN 0.220 nan 8.380 nan 0.000 0.517 96 L N 0.559 121.775 121.223 -0.013 0.000 2.410 96 L HA 0.560 4.900 4.340 0.000 0.000 0.270 96 L C -1.685 175.176 176.870 -0.016 0.000 0.983 96 L CA -0.508 54.322 54.840 -0.017 0.000 0.822 96 L CB 1.844 43.882 42.059 -0.034 0.000 1.285 96 L HN 0.833 nan 8.230 nan 0.000 0.409 97 D N 4.696 125.091 120.400 -0.008 0.000 2.629 97 D HA 0.529 5.169 4.640 0.000 0.000 0.250 97 D C -0.996 175.301 176.300 -0.005 0.000 1.126 97 D CA -0.129 53.868 54.000 -0.006 0.000 0.852 97 D CB 1.916 42.717 40.800 0.003 0.000 1.335 97 D HN 0.346 nan 8.370 nan 0.000 0.518 98 I N 2.031 122.596 120.570 -0.009 0.000 2.569 98 I HA 0.367 4.537 4.170 0.000 0.000 0.296 98 I C -0.264 175.851 176.117 -0.003 0.000 1.028 98 I CA -0.638 60.655 61.300 -0.011 0.000 1.082 98 I CB 2.420 40.408 38.000 -0.020 0.000 1.264 98 I HN 0.206 nan 8.210 nan 0.000 0.429 99 T N 6.326 120.881 114.554 0.003 0.000 2.815 99 T HA 0.534 4.885 4.350 0.000 0.000 0.289 99 T C -0.200 174.500 174.700 -0.000 0.000 1.000 99 T CA -0.344 61.760 62.100 0.007 0.000 0.958 99 T CB 0.879 69.760 68.868 0.023 0.000 0.944 99 T HN 0.221 nan 8.240 nan 0.000 0.442 100 I N 3.645 124.210 120.570 -0.008 0.000 2.474 100 I HA 0.364 4.534 4.170 0.000 0.000 0.287 100 I C -0.092 176.017 176.117 -0.013 0.000 1.048 100 I CA -0.364 60.925 61.300 -0.018 0.000 1.383 100 I CB 0.747 38.735 38.000 -0.019 0.000 1.412 100 I HN 0.497 nan 8.210 nan 0.000 0.531 101 I N 6.337 126.895 120.570 -0.020 0.000 2.382 101 I HA 0.679 4.849 4.170 0.000 0.000 0.285 101 I C -0.208 175.890 176.117 -0.031 0.000 1.007 101 I CA -0.136 61.151 61.300 -0.023 0.000 1.142 101 I CB 1.335 39.323 38.000 -0.019 0.000 1.289 101 I HN 0.663 nan 8.210 nan 0.000 0.453 102 A N 4.757 127.566 122.820 -0.019 0.000 2.540 102 A HA 0.483 4.803 4.320 0.000 0.000 0.297 102 A C -0.006 177.588 177.584 0.016 0.000 1.056 102 A CA -0.516 51.523 52.037 0.005 0.000 0.700 102 A CB 1.942 20.943 19.000 0.001 0.000 1.280 102 A HN 0.489 nan 8.150 nan 0.000 0.398 103 Q N 0.354 120.183 119.800 0.049 0.000 1.990 103 Q HA 0.206 4.546 4.340 0.000 0.000 0.200 103 Q C 0.898 176.924 176.000 0.043 0.000 0.980 103 Q CA 2.080 57.913 55.803 0.049 0.000 0.832 103 Q CB -0.112 28.672 28.738 0.077 0.000 0.897 103 Q HN 1.208 nan 8.270 nan 0.000 0.427 104 A N 0.414 123.261 122.820 0.045 0.000 2.566 104 A HA 0.659 4.979 4.320 0.000 0.000 0.292 104 A C -2.521 174.904 177.584 -0.266 0.000 1.112 104 A CA -1.288 50.738 52.037 -0.019 0.000 0.707 104 A CB 1.233 20.295 19.000 0.103 0.000 1.302 104 A HN -0.012 nan 8.150 nan 0.000 0.409 105 P HA 0.290 nan 4.420 nan 0.000 0.279 105 P C -0.514 176.763 177.300 -0.039 0.000 1.282 105 P CA -0.273 62.728 63.100 -0.165 0.000 0.788 105 P CB 0.574 32.169 31.700 -0.176 0.000 1.139 109 P HA -0.026 nan 4.420 nan 0.000 0.225 109 P C 0.564 177.641 177.300 -0.372 0.000 1.148 109 P CA 1.193 64.098 63.100 -0.325 0.000 0.779 109 P CB -0.201 31.209 31.700 -0.482 0.000 0.780 110 H N -2.064 117.001 119.070 -0.008 0.000 2.586 110 H HA 0.272 4.828 4.556 0.000 0.000 0.273 110 H C 1.865 177.185 175.328 -0.014 0.000 0.997 110 H CA 0.016 56.059 56.048 -0.009 0.000 1.177 110 H CB 0.206 29.962 29.762 -0.010 0.000 1.471 110 H HN 0.192 nan 8.280 nan 0.000 0.538 111 I N 1.436 122.042 120.570 0.060 0.000 2.252 111 I HA -0.119 4.051 4.170 0.000 0.000 0.245 111 I C -0.528 175.597 176.117 0.012 0.000 1.102 111 I CA 0.661 61.981 61.300 0.033 0.000 1.385 111 I CB -0.953 37.054 38.000 0.012 0.000 1.064 111 I HN 0.119 nan 8.210 nan 0.000 0.414 112 P HA -0.179 nan 4.420 nan 0.000 0.215 112 P C 0.824 178.125 177.300 0.001 0.000 1.157 112 P CA 1.171 64.266 63.100 -0.007 0.000 0.868 112 P CB -0.006 31.687 31.700 -0.013 0.000 0.788 116 V N 2.937 122.837 119.914 -0.023 0.000 2.282 116 V HA -0.332 3.788 4.120 0.000 0.000 0.249 116 V C 1.640 177.724 176.094 -0.017 0.000 1.057 116 V CA 2.461 64.751 62.300 -0.016 0.000 1.032 116 V CB -0.597 31.224 31.823 -0.004 0.000 0.645 116 V HN 0.300 nan 8.190 nan 0.000 0.447 117 N N 0.188 118.878 118.700 -0.016 0.000 2.120 117 N HA -0.116 4.624 4.740 0.000 0.000 0.188 117 N C 1.666 177.156 175.510 -0.034 0.000 1.024 117 N CA 1.389 54.427 53.050 -0.020 0.000 0.852 117 N CB -0.520 37.956 38.487 -0.018 0.000 1.003 117 N HN 0.391 nan 8.380 nan 0.000 0.424 118 L N 0.662 121.859 121.223 -0.043 0.000 2.072 118 L HA 0.032 4.372 4.340 0.000 0.000 0.205 118 L C 2.369 179.191 176.870 -0.080 0.000 1.079 118 L CA 1.179 55.979 54.840 -0.066 0.000 0.752 118 L CB -0.586 41.433 42.059 -0.067 0.000 0.906 118 L HN 0.075 nan 8.230 nan 0.000 0.436 119 A N -0.426 122.357 122.820 -0.062 0.000 1.972 119 A HA -0.260 4.060 4.320 0.000 0.000 0.219 119 A C 2.300 179.863 177.584 -0.035 0.000 1.169 119 A CA 1.888 53.892 52.037 -0.055 0.000 0.635 119 A CB -0.519 18.454 19.000 -0.046 0.000 0.810 119 A HN 0.485 nan 8.150 nan 0.000 0.446 120 E N -0.180 120.005 120.200 -0.025 0.000 2.051 120 E HA -0.218 4.132 4.350 0.000 0.000 0.192 120 E C 1.256 177.844 176.600 -0.020 0.000 0.991 120 E CA 1.471 57.866 56.400 -0.009 0.000 0.799 120 E CB -0.086 29.611 29.700 -0.005 0.000 0.748 120 E HN 0.508 nan 8.360 nan 0.000 0.449 121 D N -0.002 120.371 120.400 -0.046 0.000 2.183 121 D HA -0.073 4.567 4.640 0.000 0.000 0.203 121 D C 1.403 177.626 176.300 -0.129 0.000 0.969 121 D CA 0.810 54.777 54.000 -0.055 0.000 0.842 121 D CB 0.120 40.886 40.800 -0.057 0.000 0.957 121 D HN 0.264 nan 8.370 nan 0.000 0.484 122 L N 0.171 121.242 121.223 -0.254 0.000 2.685 122 L HA 0.177 4.517 4.340 0.000 0.000 0.233 122 L C -0.180 176.513 176.870 -0.295 0.000 1.173 122 L CA -0.095 54.366 54.840 -0.632 0.000 0.961 122 L CB -0.259 41.407 42.059 -0.656 0.000 1.217 122 L HN -0.131 nan 8.230 nan 0.000 0.478 123 Q N 0.597 120.363 119.800 -0.056 0.000 2.447 123 Q HA -0.219 4.121 4.340 0.000 0.000 0.348 123 Q C -0.366 175.673 176.000 0.065 0.000 1.421 123 Q CA 0.637 56.476 55.803 0.060 0.000 0.978 123 Q CB -1.352 27.492 28.738 0.176 0.000 1.191 123 Q HN 0.739 nan 8.270 nan 0.000 0.371 124 C N -3.196 116.125 119.300 0.035 0.000 3.320 124 C HA 0.714 5.174 4.460 0.000 0.000 0.335 124 C C 0.216 175.266 174.990 0.099 0.000 1.430 124 C CA -1.239 57.818 59.018 0.066 0.000 1.271 124 C CB 1.412 29.173 27.740 0.035 0.000 1.609 124 C HN 0.614 nan 8.230 nan 0.000 0.457 128 D N 0.439 120.789 120.400 -0.083 0.000 2.340 128 D HA 0.260 4.900 4.640 0.000 0.000 0.217 128 D C 0.215 176.487 176.300 -0.047 0.000 1.081 128 D CA 0.253 54.232 54.000 -0.035 0.000 0.842 128 D CB 1.244 42.041 40.800 -0.006 0.000 0.934 128 D HN 0.279 nan 8.370 nan 0.000 0.511 129 I N 0.902 121.429 120.570 -0.070 0.000 2.447 129 I HA 0.190 4.360 4.170 0.000 0.000 0.287 129 I C -0.344 175.740 176.117 -0.054 0.000 1.023 129 I CA -0.560 60.703 61.300 -0.062 0.000 1.083 129 I CB 1.799 39.756 38.000 -0.072 0.000 1.245 129 I HN -0.247 nan 8.210 nan 0.000 0.434 130 N N 5.994 124.672 118.700 -0.037 0.000 2.314 130 N HA 0.604 5.344 4.740 0.000 0.000 0.294 130 N C -1.748 173.748 175.510 -0.022 0.000 1.029 130 N CA -0.306 52.727 53.050 -0.029 0.000 0.845 130 N CB 2.476 40.950 38.487 -0.021 0.000 1.321 130 N HN 0.233 nan 8.380 nan 0.000 0.481 131 V N 2.929 122.832 119.914 -0.019 0.000 2.656 131 V HA 0.512 4.632 4.120 0.000 0.000 0.307 131 V C -0.383 175.706 176.094 -0.008 0.000 1.051 131 V CA -0.676 61.617 62.300 -0.013 0.000 0.893 131 V CB 2.006 33.822 31.823 -0.011 0.000 0.999 131 V HN 0.594 nan 8.190 nan 0.000 0.426 132 K N 2.079 122.476 120.400 -0.004 0.000 2.435 132 K HA 0.911 5.231 4.320 0.000 0.000 0.251 132 K C -0.783 175.817 176.600 -0.000 0.000 0.954 132 K CA -0.606 55.680 56.287 -0.002 0.000 0.820 132 K CB 2.727 35.227 32.500 -0.000 0.000 1.292 132 K HN 0.825 nan 8.250 nan 0.000 0.436 133 A N 0.754 123.575 122.820 0.001 0.000 2.384 133 A HA 0.861 5.181 4.320 0.000 0.000 0.312 133 A C -0.863 176.720 177.584 -0.001 0.000 1.113 133 A CA -0.566 51.471 52.037 0.000 0.000 0.779 133 A CB 1.471 20.473 19.000 0.003 0.000 1.307 133 A HN 0.689 nan 8.150 nan 0.000 0.436 134 T N -1.206 113.346 114.554 -0.003 0.000 2.821 134 T HA 0.720 5.070 4.350 0.000 0.000 0.306 134 T C -0.095 174.599 174.700 -0.010 0.000 1.313 134 T CA -0.108 61.989 62.100 -0.005 0.000 1.012 134 T CB 1.153 70.017 68.868 -0.006 0.000 1.298 134 T HN 1.351 nan 8.240 nan 0.000 0.502 135 T N -2.031 112.517 114.554 -0.010 0.000 2.937 135 T HA 0.608 4.958 4.350 0.000 0.000 0.283 135 T C 0.809 175.493 174.700 -0.027 0.000 1.012 135 T CA -0.154 61.937 62.100 -0.016 0.000 0.997 135 T CB 1.213 70.078 68.868 -0.005 0.000 1.136 135 T HN 0.967 nan 8.240 nan 0.000 0.551 136 T N -1.235 113.294 114.554 -0.042 0.000 3.258 136 T HA 0.279 4.629 4.350 0.000 0.000 0.263 136 T C 0.047 174.726 174.700 -0.036 0.000 0.983 136 T CA -0.571 61.498 62.100 -0.052 0.000 0.907 136 T CB -0.617 68.194 68.868 -0.096 0.000 1.096 136 T HN 0.763 nan 8.240 nan 0.000 0.556 137 E N 1.329 121.517 120.200 -0.020 0.000 2.440 137 E HA -0.294 4.056 4.350 0.000 0.000 0.246 137 E C 0.406 177.002 176.600 -0.007 0.000 1.165 137 E CA 0.984 57.378 56.400 -0.010 0.000 0.726 137 E CB -2.150 27.544 29.700 -0.010 0.000 1.271 137 E HN 0.903 nan 8.360 nan 0.000 0.397 138 Q N -2.482 117.314 119.800 -0.006 0.000 2.424 138 Q HA -0.205 4.135 4.340 0.000 0.000 0.234 138 Q C -0.150 175.847 176.000 -0.004 0.000 0.748 138 Q CA 1.241 57.046 55.803 0.003 0.000 1.286 138 Q CB -0.778 27.967 28.738 0.012 0.000 1.494 138 Q HN 0.467 nan 8.270 nan 0.000 0.683 139 L N -0.332 120.876 121.223 -0.024 0.000 2.344 139 L HA 0.740 5.080 4.340 0.000 0.000 0.272 139 L C 1.212 178.044 176.870 -0.063 0.000 1.035 139 L CA 0.137 54.961 54.840 -0.028 0.000 0.807 139 L CB 1.352 43.394 42.059 -0.029 0.000 1.237 139 L HN 0.275 nan 8.230 nan 0.000 0.442 140 G N 1.197 109.972 108.800 -0.042 0.000 2.750 140 G HA2 -0.342 3.618 3.960 0.000 0.000 0.228 140 G HA3 -0.342 3.618 3.960 0.000 0.000 0.228 140 G C 0.074 174.940 174.900 -0.056 0.000 1.367 140 G CA 0.455 45.514 45.100 -0.070 0.000 0.871 140 G HN 0.848 nan 8.290 nan 0.000 0.560 141 F N -0.976 119.000 119.950 0.043 0.000 2.325 141 F HA 0.102 4.629 4.527 0.000 0.000 0.299 141 F C 2.652 178.489 175.800 0.062 0.000 1.090 141 F CA 1.737 59.767 58.000 0.050 0.000 1.392 141 F CB -1.055 37.970 39.000 0.041 0.000 1.053 141 F HN 0.646 nan 8.300 nan 0.000 0.521 142 T N -1.682 112.558 114.554 -0.523 0.000 2.821 142 T HA 0.049 4.399 4.350 0.000 0.000 0.267 142 T C 2.196 176.879 174.700 -0.028 0.000 1.046 142 T CA 0.970 62.949 62.100 -0.202 0.000 1.139 142 T CB -1.271 67.391 68.868 -0.344 0.000 0.871 142 T HN 0.412 nan 8.240 nan 0.000 0.454 143 G N 1.444 110.202 108.800 -0.070 0.000 2.394 143 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 143 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 143 G C 1.767 176.696 174.900 0.048 0.000 1.165 143 G CA -0.053 45.043 45.100 -0.007 0.000 0.784 143 G HN 0.453 nan 8.290 nan 0.000 0.535 144 R N 0.110 120.651 120.500 0.069 0.000 2.341 144 R HA 0.138 4.478 4.340 0.000 0.000 0.213 144 R C 1.774 178.158 176.300 0.140 0.000 1.082 144 R CA 0.550 56.711 56.100 0.101 0.000 1.017 144 R CB -0.130 30.243 30.300 0.121 0.000 0.860 144 R HN 0.429 nan 8.270 nan 0.000 0.473 145 G N 0.787 109.693 108.800 0.177 0.000 2.137 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.237 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.237 145 G C 0.374 175.522 174.900 0.414 0.000 1.002 145 G CA 0.449 45.706 45.100 0.261 0.000 0.702 145 G HN 0.493 nan 8.290 nan 0.000 0.515 146 E N -0.549 119.888 120.200 0.394 0.000 2.385 146 E HA 0.415 4.765 4.350 0.000 0.000 0.194 146 E C 1.420 178.220 176.600 0.333 0.000 1.013 146 E CA 0.540 57.170 56.400 0.384 0.000 0.866 146 E CB 0.526 30.392 29.700 0.275 0.000 0.832 146 E HN 0.905 nan 8.360 nan 0.000 0.500 147 G N 0.990 109.922 108.800 0.219 0.000 2.495 147 G HA2 0.449 4.409 3.960 0.000 0.000 0.294 147 G HA3 0.449 4.409 3.960 0.000 0.000 0.294 147 G C -1.501 173.288 174.900 -0.185 0.000 1.397 147 G CA -0.881 44.057 45.100 -0.271 0.000 0.790 147 G HN 0.077 nan 8.290 nan 0.000 0.486 148 I N -2.395 117.999 120.570 -0.295 0.000 2.846 148 I HA 0.929 5.099 4.170 0.000 0.000 0.307 148 I C -0.196 175.884 176.117 -0.061 0.000 1.053 148 I CA -1.353 59.883 61.300 -0.107 0.000 1.050 148 I CB 1.919 39.840 38.000 -0.131 0.000 1.239 148 I HN 1.006 nan 8.210 nan 0.000 0.439 149 A N 2.935 125.725 122.820 -0.050 0.000 2.423 149 A HA 0.805 5.125 4.320 0.000 0.000 0.304 149 A C -1.364 176.138 177.584 -0.136 0.000 1.104 149 A CA -0.543 51.420 52.037 -0.125 0.000 0.757 149 A CB 1.744 20.751 19.000 0.011 0.000 1.313 149 A HN 0.944 nan 8.150 nan 0.000 0.423 150 C N 0.526 119.675 119.300 -0.251 0.000 2.701 150 C HA 0.746 5.206 4.460 0.000 0.000 0.336 150 C C -0.857 174.070 174.990 -0.105 0.000 1.123 150 C CA -0.243 58.689 59.018 -0.144 0.000 1.326 150 C CB 0.908 28.562 27.740 -0.143 0.000 1.833 150 C HN 1.030 nan 8.230 nan 0.000 0.473 151 E N 2.620 122.836 120.200 0.028 0.000 2.222 151 E HA 0.810 5.160 4.350 0.000 0.000 0.267 151 E C -0.750 175.842 176.600 -0.014 0.000 0.884 151 E CA -0.245 56.202 56.400 0.079 0.000 0.764 151 E CB 1.842 31.661 29.700 0.197 0.000 1.169 151 E HN 0.985 nan 8.360 nan 0.000 0.413 152 A N 2.782 125.542 122.820 -0.100 0.000 2.454 152 A HA 0.787 5.107 4.320 0.000 0.000 0.302 152 A C -1.513 176.037 177.584 -0.057 0.000 1.079 152 A CA -0.630 51.365 52.037 -0.070 0.000 0.731 152 A CB 2.037 20.992 19.000 -0.075 0.000 1.299 152 A HN 0.431 nan 8.150 nan 0.000 0.413 153 V N 0.951 120.865 119.914 0.001 0.000 2.777 153 V HA 0.661 4.781 4.120 0.000 0.000 0.306 153 V C -1.151 174.955 176.094 0.020 0.000 1.112 153 V CA -0.361 61.964 62.300 0.042 0.000 0.917 153 V CB 1.890 33.759 31.823 0.077 0.000 1.018 153 V HN 1.017 nan 8.190 nan 0.000 0.426 154 V N 5.861 125.788 119.914 0.022 0.000 3.049 154 V HA 0.708 4.828 4.120 0.000 0.000 0.309 154 V C -1.608 174.492 176.094 0.010 0.000 1.148 154 V CA -0.642 61.665 62.300 0.011 0.000 0.990 154 V CB 2.347 34.174 31.823 0.007 0.000 1.039 154 V HN 0.701 nan 8.190 nan 0.000 0.430 155 L N 5.006 126.236 121.223 0.011 0.000 2.381 155 L HA 0.657 4.997 4.340 0.000 0.000 0.274 155 L C -0.952 175.929 176.870 0.018 0.000 0.988 155 L CA 0.042 54.887 54.840 0.008 0.000 0.824 155 L CB 1.644 43.712 42.059 0.016 0.000 1.263 155 L HN 0.546 nan 8.230 nan 0.000 0.410 156 L N 4.648 125.866 121.223 -0.008 0.000 2.325 156 L HA 0.677 5.017 4.340 0.000 0.000 0.278 156 L C -0.591 176.313 176.870 0.056 0.000 1.023 156 L CA -0.952 53.896 54.840 0.014 0.000 0.811 156 L CB 2.124 44.117 42.059 -0.110 0.000 1.249 156 L HN 0.327 nan 8.230 nan 0.000 0.431 157 V N 2.652 122.651 119.914 0.142 0.000 2.715 157 V HA 0.343 4.463 4.120 0.000 0.000 0.310 157 V C -0.224 176.032 176.094 0.269 0.000 1.054 157 V CA -0.580 61.817 62.300 0.162 0.000 0.928 157 V CB 2.353 34.244 31.823 0.112 0.000 1.007 157 V HN 0.814 nan 8.190 nan 0.000 0.437 158 N N 2.375 121.214 118.700 0.232 0.000 2.503 158 N HA 0.486 5.226 4.740 0.000 0.000 0.267 158 N C -0.439 175.093 175.510 0.037 0.000 1.214 158 N CA -0.298 52.837 53.050 0.142 0.000 0.959 158 N CB 1.340 39.884 38.487 0.095 0.000 1.142 158 N HN 0.480 nan 8.380 nan 0.000 0.455 159 V N 0.000 119.888 119.914 -0.044 0.000 2.409 159 V HA 0.000 4.120 4.120 0.000 0.000 0.244 159 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 159 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556