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 1zgl_1_U DATA FIRST_RESID 0 DATA SEQUENCE GDSVTQMEGP VTLSEEAFLT INcTYTATGY PSLFWYVQYP GEGLQLLLKA DATA SEQUENCE TKADDKGSNK XGFEATYRKE TTSFHLEKGS VQVSDSAVYF cALSGXXXGD DATA SEQUENCE SSYKLIFGSG TRLLVRPDIQ NPDPXVYQLR DSKXXXKSVc LFTDFDSQTN DATA SEQUENCE VSQSXXXDVY ITDKTVLDMR SMDFKSNSAV AWSNKSDFAc ANAFNNSIIP DATA SEQUENCE EDTFFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.903 174.900 0.006 0.000 0.946 0 G CA 0.000 45.104 45.100 0.006 0.000 0.502 1 D N -0.046 120.357 120.400 0.006 0.000 3.359 1 D HA 0.042 4.682 4.640 0.001 0.000 0.212 1 D C 0.269 176.573 176.300 0.006 0.000 1.160 1 D CA 1.366 55.368 54.000 0.003 0.000 1.008 1 D CB -1.092 39.698 40.800 -0.015 0.000 0.809 1 D HN 1.226 nan 8.370 nan 0.000 0.387 2 S N 0.660 116.375 115.700 0.025 0.000 2.599 2 S HA 0.748 5.218 4.470 0.001 0.000 0.287 2 S C -0.468 174.166 174.600 0.056 0.000 1.105 2 S CA -0.763 57.455 58.200 0.029 0.000 0.899 2 S CB 2.596 65.815 63.200 0.032 0.000 1.100 2 S HN 0.641 nan 8.310 nan 0.000 0.482 3 V N 1.633 121.571 119.914 0.040 0.000 2.495 3 V HA 0.833 4.953 4.120 0.001 0.000 0.298 3 V C -1.093 175.040 176.094 0.066 0.000 1.031 3 V CA 0.012 62.346 62.300 0.057 0.000 0.871 3 V CB 1.577 33.385 31.823 -0.026 0.000 0.988 3 V HN 1.166 nan 8.190 nan 0.000 0.432 4 T N 6.786 121.390 114.554 0.083 0.000 2.893 4 T HA 0.719 5.069 4.350 0.001 0.000 0.293 4 T C -0.825 173.943 174.700 0.114 0.000 1.027 4 T CA -0.726 61.427 62.100 0.089 0.000 0.988 4 T CB 1.697 70.611 68.868 0.076 0.000 1.043 4 T HN 0.957 nan 8.240 nan 0.000 0.461 5 Q N 1.379 121.259 119.800 0.133 0.000 2.615 5 Q HA 0.642 4.983 4.340 0.001 0.000 0.298 5 Q C -0.714 175.390 176.000 0.173 0.000 1.023 5 Q CA -1.302 54.614 55.803 0.188 0.000 0.768 5 Q CB 1.744 30.608 28.738 0.209 0.000 1.500 5 Q HN 0.633 nan 8.270 nan 0.000 0.441 6 M N 1.591 121.309 119.600 0.197 0.000 2.338 6 M HA 0.159 4.639 4.480 0.001 0.000 0.360 6 M C -0.025 176.341 176.300 0.109 0.000 1.547 6 M CA 0.889 56.268 55.300 0.132 0.000 1.001 6 M CB 0.194 32.859 32.600 0.109 0.000 2.008 6 M HN 0.887 nan 8.290 nan 0.000 0.464 7 E N 3.830 124.079 120.200 0.081 0.000 2.561 7 E HA 0.718 5.068 4.350 0.001 0.000 0.254 7 E C 0.521 177.151 176.600 0.050 0.000 1.213 7 E CA -0.343 56.098 56.400 0.068 0.000 0.995 7 E CB 0.181 29.918 29.700 0.062 0.000 1.233 7 E HN 1.334 nan 8.360 nan 0.000 0.556 8 G N -0.273 108.554 108.800 0.044 0.000 2.752 8 G HA2 -0.113 3.848 3.960 0.001 0.000 0.234 8 G HA3 -0.113 3.848 3.960 0.001 0.000 0.234 8 G C -1.419 173.499 174.900 0.031 0.000 1.367 8 G CA 0.084 45.205 45.100 0.035 0.000 0.879 8 G HN 0.867 nan 8.290 nan 0.000 0.563 9 P HA 0.540 nan 4.420 nan 0.000 0.338 9 P C 0.857 178.169 177.300 0.020 0.000 1.417 9 P CA 2.163 65.279 63.100 0.026 0.000 0.868 9 P CB 0.828 32.544 31.700 0.027 0.000 2.131 10 V N -4.211 115.714 119.914 0.018 0.000 4.836 10 V HA 0.245 4.366 4.120 0.001 0.000 0.136 10 V C 0.279 176.379 176.094 0.010 0.000 1.326 10 V CA 2.176 64.481 62.300 0.008 0.000 0.878 10 V CB -0.585 31.235 31.823 -0.006 0.000 0.985 10 V HN 1.115 nan 8.190 nan 0.000 0.644 11 T N 1.281 115.846 114.554 0.019 0.000 0.541 11 T HA 0.280 4.630 4.350 0.001 0.000 0.774 11 T C -0.525 174.182 174.700 0.011 0.000 0.992 11 T CA 1.596 63.709 62.100 0.022 0.000 4.077 11 T CB -1.130 67.754 68.868 0.026 0.000 2.303 11 T HN 2.463 nan 8.240 nan 0.000 0.398 12 L N -1.940 119.291 121.223 0.013 0.000 4.631 12 L HA 0.728 5.068 4.340 0.001 0.000 0.251 12 L C -0.003 176.871 176.870 0.007 0.000 1.055 12 L CA 0.638 55.481 54.840 0.005 0.000 1.047 12 L CB -0.140 41.913 42.059 -0.009 0.000 1.795 12 L HN 2.394 nan 8.230 nan 0.000 0.467 13 S N 1.983 117.687 115.700 0.006 0.000 2.576 13 S HA 0.440 4.911 4.470 0.001 0.000 0.276 13 S C 0.334 174.931 174.600 -0.005 0.000 1.339 13 S CA 0.314 58.514 58.200 0.001 0.000 1.039 13 S CB 0.398 63.598 63.200 0.000 0.000 0.902 13 S HN 1.071 nan 8.310 nan 0.000 0.516 14 E N 0.634 120.828 120.200 -0.010 0.000 2.729 14 E HA 0.035 4.386 4.350 0.001 0.000 0.246 14 E C -0.384 176.205 176.600 -0.018 0.000 0.984 14 E CA 0.776 57.166 56.400 -0.016 0.000 0.951 14 E CB -0.010 29.675 29.700 -0.023 0.000 0.914 14 E HN 0.686 nan 8.360 nan 0.000 0.509 15 E N 0.286 120.473 120.200 -0.021 0.000 4.342 15 E HA -0.166 4.184 4.350 0.001 0.000 0.384 15 E C -0.370 176.229 176.600 -0.001 0.000 0.603 15 E CA 0.817 57.205 56.400 -0.019 0.000 1.479 15 E CB -1.595 28.095 29.700 -0.018 0.000 1.846 15 E HN 0.669 nan 8.360 nan 0.000 0.361 16 A N -0.291 122.533 122.820 0.007 0.000 2.251 16 A HA 0.509 4.830 4.320 0.001 0.000 0.277 16 A C 1.033 178.675 177.584 0.098 0.000 1.313 16 A CA 0.625 52.686 52.037 0.041 0.000 0.813 16 A CB -0.235 18.782 19.000 0.028 0.000 1.210 16 A HN 0.241 nan 8.150 nan 0.000 0.509 17 F N -1.196 118.710 119.950 -0.074 0.000 2.298 17 F HA 0.315 4.842 4.527 0.001 0.000 0.282 17 F C 0.637 176.373 175.800 -0.108 0.000 1.045 17 F CA 0.515 58.461 58.000 -0.092 0.000 1.280 17 F CB 0.338 39.290 39.000 -0.080 0.000 1.114 17 F HN 0.571 nan 8.300 nan 0.000 0.546 18 L N 2.075 123.110 121.223 -0.314 0.000 2.626 18 L HA -0.127 4.214 4.340 0.001 0.000 0.571 18 L C -1.496 174.932 176.870 -0.736 0.000 1.001 18 L CA 1.050 55.631 54.840 -0.433 0.000 1.280 18 L CB -1.759 40.108 42.059 -0.320 0.000 1.779 18 L HN 0.611 nan 8.230 nan 0.000 0.887 19 T N 4.453 118.715 114.554 -0.487 0.000 2.841 19 T HA 0.926 5.276 4.350 0.001 0.000 0.285 19 T C 0.235 174.756 174.700 -0.299 0.000 0.991 19 T CA 0.099 61.934 62.100 -0.442 0.000 0.966 19 T CB 1.012 69.706 68.868 -0.290 0.000 0.962 19 T HN 1.994 nan 8.240 nan 0.000 0.438 20 I N 2.514 122.894 120.570 -0.318 0.000 2.382 20 I HA 0.602 4.773 4.170 0.001 0.000 0.285 20 I C 0.091 176.231 176.117 0.038 0.000 1.007 20 I CA -1.421 59.768 61.300 -0.185 0.000 1.142 20 I CB 0.200 37.984 38.000 -0.360 0.000 1.289 20 I HN 0.857 nan 8.210 nan 0.000 0.453 21 N N 2.846 121.634 118.700 0.146 0.000 2.326 21 N HA 0.603 5.343 4.740 0.001 0.000 0.239 21 N C -0.568 175.304 175.510 0.603 0.000 1.301 21 N CA 0.179 53.472 53.050 0.405 0.000 0.909 21 N CB 1.329 39.956 38.487 0.233 0.000 1.156 21 N HN 0.905 nan 8.380 nan 0.000 0.462 22 c N 1.159 120.095 118.600 0.560 0.000 3.195 22 c HA 0.146 4.716 4.570 0.001 0.000 0.410 22 c C -0.606 173.571 174.090 0.145 0.000 1.006 22 c CA -0.582 55.943 56.329 0.327 0.000 1.300 22 c CB -0.458 42.285 42.510 0.388 0.000 1.682 22 c HN 0.874 nan 8.230 nan 0.000 0.549 23 T N 3.074 117.689 114.554 0.102 0.000 2.908 23 T HA 0.938 5.289 4.350 0.001 0.000 0.290 23 T C -0.717 173.981 174.700 -0.003 0.000 1.034 23 T CA -0.260 61.813 62.100 -0.044 0.000 1.010 23 T CB 2.002 70.843 68.868 -0.045 0.000 1.068 23 T HN 1.579 nan 8.240 nan 0.000 0.481 24 Y N -1.409 118.876 120.300 -0.025 0.000 2.896 24 Y HA 0.799 5.349 4.550 0.001 0.000 0.317 24 Y C -0.826 175.050 175.900 -0.040 0.000 1.444 24 Y CA -1.326 56.747 58.100 -0.045 0.000 1.084 24 Y CB 0.867 39.271 38.460 -0.094 0.000 1.382 24 Y HN 0.569 nan 8.280 nan 0.000 0.471 25 T N 1.441 116.180 114.554 0.309 0.000 3.209 25 T HA 0.678 5.028 4.350 0.001 0.000 0.366 25 T C 0.112 174.924 174.700 0.187 0.000 1.293 25 T CA -0.184 62.023 62.100 0.178 0.000 1.417 25 T CB 0.490 69.398 68.868 0.066 0.000 1.013 25 T HN 0.977 nan 8.240 nan 0.000 0.572 26 A N 2.016 125.001 122.820 0.275 0.000 3.656 26 A HA 0.807 5.127 4.320 0.001 0.000 0.151 26 A C 1.327 178.933 177.584 0.037 0.000 1.657 26 A CA 0.643 52.733 52.037 0.088 0.000 1.148 26 A CB -0.179 18.868 19.000 0.078 0.000 1.569 26 A HN 0.609 nan 8.150 nan 0.000 0.709 27 T N -3.930 110.631 114.554 0.011 0.000 4.022 27 T HA 0.181 4.532 4.350 0.001 0.000 0.322 27 T C 0.989 175.673 174.700 -0.027 0.000 0.840 27 T CA 0.406 62.502 62.100 -0.005 0.000 1.260 27 T CB -1.163 67.705 68.868 -0.001 0.000 0.936 27 T HN 1.031 nan 8.240 nan 0.000 0.474 28 G N 0.163 108.962 108.800 -0.002 0.000 3.329 28 G HA2 0.477 4.438 3.960 0.001 0.000 0.180 28 G HA3 0.477 4.438 3.960 0.001 0.000 0.180 28 G C -0.995 173.849 174.900 -0.093 0.000 1.640 28 G CA -0.139 44.999 45.100 0.063 0.000 1.018 28 G HN 0.347 nan 8.290 nan 0.000 0.581 29 Y N 2.168 122.471 120.300 0.004 0.000 2.806 29 Y HA 0.390 4.940 4.550 0.001 0.000 0.364 29 Y C -1.870 174.024 175.900 -0.010 0.000 1.101 29 Y CA -2.497 55.618 58.100 0.024 0.000 1.256 29 Y CB -0.190 38.279 38.460 0.014 0.000 1.363 29 Y HN 0.152 nan 8.280 nan 0.000 0.592 30 P HA 0.168 nan 4.420 nan 0.000 0.281 30 P C -0.339 176.796 177.300 -0.275 0.000 1.274 30 P CA -0.039 62.963 63.100 -0.163 0.000 0.794 30 P CB 0.709 32.221 31.700 -0.312 0.000 1.201 31 S N -1.216 114.186 115.700 -0.496 0.000 2.536 31 S HA 0.603 5.073 4.470 0.001 0.000 0.271 31 S C -1.068 172.789 174.600 -1.237 0.000 1.134 31 S CA -0.422 57.337 58.200 -0.735 0.000 0.897 31 S CB 0.709 63.666 63.200 -0.405 0.000 1.094 31 S HN 0.123 nan 8.310 nan 0.000 0.473 32 L N 2.166 122.409 121.223 -1.634 0.000 2.303 32 L HA 0.848 5.188 4.340 0.001 0.000 0.266 32 L C -1.172 174.572 176.870 -1.877 0.000 1.011 32 L CA -0.389 53.437 54.840 -1.691 0.000 0.818 32 L CB 0.828 41.896 42.059 -1.652 0.000 1.326 32 L HN 0.646 nan 8.230 nan 0.000 0.435 33 F N -1.690 117.980 119.950 -0.467 0.000 2.686 33 F HA 0.522 5.050 4.527 0.001 0.000 0.311 33 F C -1.445 174.177 175.800 -0.297 0.000 1.128 33 F CA -0.905 56.914 58.000 -0.302 0.000 0.946 33 F CB 1.308 39.971 39.000 -0.561 0.000 1.336 33 F HN 0.212 nan 8.300 nan 0.000 0.457 34 W N 1.132 122.466 121.300 0.056 0.000 2.683 34 W HA 0.667 5.328 4.660 0.001 0.000 0.329 34 W C -1.527 174.945 176.519 -0.079 0.000 1.037 34 W CA -0.547 56.839 57.345 0.067 0.000 1.232 34 W CB 1.491 31.003 29.460 0.085 0.000 1.390 34 W HN 0.266 nan 8.180 nan 0.000 0.465 35 Y N 2.019 122.560 120.300 0.402 0.000 2.446 35 Y HA 0.658 5.209 4.550 0.001 0.000 0.338 35 Y C -0.265 175.689 175.900 0.089 0.000 1.055 35 Y CA -1.392 56.855 58.100 0.245 0.000 1.101 35 Y CB 1.818 40.438 38.460 0.266 0.000 1.221 35 Y HN 0.085 nan 8.280 nan 0.000 0.460 36 V N 3.450 123.363 119.914 -0.001 0.000 2.540 36 V HA 0.432 4.552 4.120 0.001 0.000 0.302 36 V C -1.083 174.728 176.094 -0.471 0.000 1.035 36 V CA -0.538 61.428 62.300 -0.558 0.000 0.873 36 V CB 1.720 32.869 31.823 -1.124 0.000 0.992 36 V HN 0.870 nan 8.190 nan 0.000 0.428 37 Q N 5.505 125.038 119.800 -0.444 0.000 2.509 37 Q HA 0.393 4.734 4.340 0.001 0.000 0.236 37 Q C -1.482 174.367 176.000 -0.252 0.000 1.073 37 Q CA -0.554 55.116 55.803 -0.221 0.000 0.867 37 Q CB 0.640 29.377 28.738 -0.001 0.000 1.181 37 Q HN 0.786 nan 8.270 nan 0.000 0.526 38 Y N 2.721 122.971 120.300 -0.084 0.000 2.426 38 Y HA 0.149 4.699 4.550 0.001 0.000 0.344 38 Y C -1.722 174.162 175.900 -0.028 0.000 1.256 38 Y CA -1.826 56.238 58.100 -0.060 0.000 1.451 38 Y CB -0.162 38.277 38.460 -0.035 0.000 1.342 38 Y HN 0.585 nan 8.280 nan 0.000 0.600 39 P HA -0.054 nan 4.420 nan 0.000 0.255 39 P C 0.543 177.889 177.300 0.075 0.000 1.151 39 P CA 1.907 65.064 63.100 0.095 0.000 0.767 39 P CB -0.126 31.625 31.700 0.085 0.000 0.736 40 G N 1.867 110.699 108.800 0.053 0.000 2.187 40 G HA2 -0.294 3.667 3.960 0.001 0.000 0.261 40 G HA3 -0.294 3.667 3.960 0.001 0.000 0.261 40 G C 0.180 175.103 174.900 0.038 0.000 1.000 40 G CA 0.292 45.415 45.100 0.040 0.000 0.718 40 G HN 0.546 nan 8.290 nan 0.000 0.519 41 E N -1.368 118.863 120.200 0.051 0.000 2.493 41 E HA 0.655 5.005 4.350 0.001 0.000 0.243 41 E C 1.160 177.773 176.600 0.023 0.000 0.875 41 E CA -0.484 55.943 56.400 0.045 0.000 0.872 41 E CB 0.977 30.727 29.700 0.082 0.000 1.476 41 E HN 0.295 nan 8.360 nan 0.000 0.394 42 G N -0.121 108.685 108.800 0.011 0.000 2.531 42 G HA2 0.424 4.384 3.960 0.001 0.000 0.281 42 G HA3 0.424 4.384 3.960 0.001 0.000 0.281 42 G C -0.673 174.209 174.900 -0.030 0.000 1.382 42 G CA -0.676 44.406 45.100 -0.030 0.000 1.045 42 G HN 0.282 nan 8.290 nan 0.000 0.533 43 L N 0.678 121.844 121.223 -0.096 0.000 2.313 43 L HA 0.279 4.620 4.340 0.001 0.000 0.282 43 L C 0.300 177.152 176.870 -0.031 0.000 1.092 43 L CA -0.075 54.707 54.840 -0.096 0.000 0.831 43 L CB 0.704 42.565 42.059 -0.330 0.000 1.159 43 L HN 0.466 nan 8.230 nan 0.000 0.442 44 Q N 2.984 122.835 119.800 0.085 0.000 2.257 44 Q HA 0.520 4.861 4.340 0.001 0.000 0.262 44 Q C -0.793 175.430 176.000 0.372 0.000 0.997 44 Q CA -0.811 55.093 55.803 0.169 0.000 0.873 44 Q CB 3.084 31.919 28.738 0.162 0.000 1.312 44 Q HN 0.527 nan 8.270 nan 0.000 0.450 45 L N 2.847 124.296 121.223 0.378 0.000 2.276 45 L HA 0.107 4.448 4.340 0.001 0.000 0.286 45 L C -0.149 176.836 176.870 0.192 0.000 1.061 45 L CA -0.166 54.887 54.840 0.356 0.000 0.807 45 L CB 0.808 43.052 42.059 0.308 0.000 1.177 45 L HN 0.678 nan 8.230 nan 0.000 0.429 46 L N 5.488 126.796 121.223 0.142 0.000 2.296 46 L HA 0.348 4.688 4.340 0.001 0.000 0.193 46 L C -0.317 176.657 176.870 0.173 0.000 1.123 46 L CA 1.205 56.132 54.840 0.144 0.000 0.805 46 L CB 0.188 42.312 42.059 0.110 0.000 1.004 46 L HN 0.442 nan 8.230 nan 0.000 0.478 47 L N -0.544 120.810 121.223 0.218 0.000 2.370 47 L HA 0.733 5.074 4.340 0.001 0.000 0.266 47 L C -0.242 176.807 176.870 0.297 0.000 1.002 47 L CA -0.239 54.761 54.840 0.267 0.000 0.818 47 L CB 1.066 43.310 42.059 0.308 0.000 1.325 47 L HN -0.076 nan 8.230 nan 0.000 0.418 48 K N 0.908 121.461 120.400 0.256 0.000 2.502 48 K HA 0.947 5.268 4.320 0.001 0.000 0.254 48 K C -0.880 175.724 176.600 0.007 0.000 0.947 48 K CA -0.082 56.313 56.287 0.181 0.000 0.834 48 K CB 1.633 34.304 32.500 0.284 0.000 1.112 48 K HN 0.929 nan 8.250 nan 0.000 0.427 49 A N 1.191 123.797 122.820 -0.356 0.000 2.342 49 A HA 0.781 5.102 4.320 0.001 0.000 0.323 49 A C 0.624 177.909 177.584 -0.498 0.000 1.125 49 A CA 0.174 51.987 52.037 -0.375 0.000 0.785 49 A CB 1.196 19.752 19.000 -0.741 0.000 1.221 49 A HN 1.457 nan 8.150 nan 0.000 0.463 50 T N -1.671 112.782 114.554 -0.169 0.000 3.399 50 T HA 0.583 4.934 4.350 0.001 0.000 0.305 50 T C 0.432 175.193 174.700 0.102 0.000 0.983 50 T CA 1.240 63.270 62.100 -0.116 0.000 0.967 50 T CB -0.286 68.548 68.868 -0.057 0.000 1.186 50 T HN 1.398 nan 8.240 nan 0.000 0.504 51 K N 0.265 120.846 120.400 0.302 0.000 3.152 51 K HA 0.856 5.177 4.320 0.001 0.000 0.247 51 K C 1.026 177.562 176.600 -0.107 0.000 2.313 51 K CA 0.557 56.969 56.287 0.208 0.000 1.484 51 K CB -0.315 32.245 32.500 0.100 0.000 2.590 51 K HN 1.123 nan 8.250 nan 0.000 0.508 52 A N 1.352 124.135 122.820 -0.061 0.000 2.372 52 A HA 0.373 4.694 4.320 0.001 0.000 0.212 52 A C -0.560 177.034 177.584 0.016 0.000 2.259 52 A CA 0.488 52.387 52.037 -0.230 0.000 1.442 52 A CB -0.355 18.511 19.000 -0.224 0.000 0.810 52 A HN 0.461 nan 8.150 nan 0.000 0.515 53 D N -0.110 120.361 120.400 0.119 0.000 2.315 53 D HA 0.446 5.087 4.640 0.001 0.000 0.275 53 D C 1.042 177.474 176.300 0.221 0.000 1.218 53 D CA 0.836 54.921 54.000 0.141 0.000 1.040 53 D CB 0.361 41.239 40.800 0.130 0.000 1.123 53 D HN 0.273 nan 8.370 nan 0.000 0.541 54 D N -2.184 118.344 120.400 0.213 0.000 1.903 54 D HA -0.045 4.595 4.640 0.001 0.000 0.387 54 D C -0.928 175.501 176.300 0.216 0.000 1.124 54 D CA -0.033 54.115 54.000 0.246 0.000 1.078 54 D CB 0.119 41.013 40.800 0.157 0.000 1.882 54 D HN 0.179 nan 8.370 nan 0.000 0.529 55 K N 0.956 121.450 120.400 0.156 0.000 6.088 55 K HA -0.066 4.254 4.320 0.001 0.000 0.624 55 K C 0.885 177.560 176.600 0.125 0.000 1.685 55 K CA 1.027 57.394 56.287 0.134 0.000 1.516 55 K CB -1.323 31.266 32.500 0.148 0.000 1.815 55 K HN 0.393 nan 8.250 nan 0.000 0.319 56 G N 3.052 111.910 108.800 0.097 0.000 2.870 56 G HA2 -0.256 3.705 3.960 0.001 0.000 0.237 56 G HA3 -0.256 3.705 3.960 0.001 0.000 0.237 56 G C 0.047 175.009 174.900 0.103 0.000 1.209 56 G CA 1.170 46.320 45.100 0.084 0.000 0.769 56 G HN 1.795 nan 8.290 nan 0.000 0.704 57 S N -1.749 114.020 115.700 0.114 0.000 3.218 57 S HA -0.119 4.352 4.470 0.001 0.000 0.840 57 S C 0.160 174.855 174.600 0.158 0.000 1.043 57 S CA -0.029 58.256 58.200 0.142 0.000 1.212 57 S CB -0.860 62.439 63.200 0.165 0.000 0.842 57 S HN 1.053 nan 8.310 nan 0.000 0.264 58 N N 2.262 121.070 118.700 0.180 0.000 2.096 58 N HA 0.201 4.942 4.740 0.001 0.000 0.221 58 N C 0.854 176.528 175.510 0.275 0.000 1.293 58 N CA 1.036 54.211 53.050 0.208 0.000 0.872 58 N CB -0.447 38.177 38.487 0.227 0.000 1.057 58 N HN 1.428 nan 8.380 nan 0.000 0.450 62 F N 0.981 120.907 119.950 -0.039 0.000 2.379 62 F HA 0.756 5.283 4.527 0.001 0.000 0.332 62 F C 0.605 176.337 175.800 -0.114 0.000 1.096 62 F CA -0.518 57.413 58.000 -0.116 0.000 1.105 62 F CB 1.801 40.739 39.000 -0.102 0.000 1.189 62 F HN 0.108 nan 8.300 nan 0.000 0.515 63 E N 0.975 121.174 120.200 -0.002 0.000 2.408 63 E HA 0.819 5.170 4.350 0.001 0.000 0.275 63 E C -1.908 174.572 176.600 -0.200 0.000 0.935 63 E CA -1.046 55.323 56.400 -0.052 0.000 0.775 63 E CB 2.326 32.011 29.700 -0.025 0.000 1.277 63 E HN 0.704 nan 8.360 nan 0.000 0.455 64 A N 1.792 124.479 122.820 -0.223 0.000 2.547 64 A HA 0.498 4.818 4.320 0.001 0.000 0.298 64 A C -1.224 176.214 177.584 -0.243 0.000 1.062 64 A CA -0.574 51.159 52.037 -0.506 0.000 0.748 64 A CB 1.909 20.208 19.000 -1.168 0.000 1.288 64 A HN 0.374 nan 8.150 nan 0.000 0.396 65 T N 2.033 116.578 114.554 -0.015 0.000 2.797 65 T HA 0.426 4.777 4.350 0.001 0.000 0.279 65 T C -0.560 174.529 174.700 0.649 0.000 0.991 65 T CA -0.053 62.238 62.100 0.319 0.000 0.979 65 T CB 0.692 69.674 68.868 0.190 0.000 0.943 65 T HN 0.501 nan 8.240 nan 0.000 0.444 66 Y N 4.642 125.261 120.300 0.531 0.000 2.531 66 Y HA 0.261 4.811 4.550 0.001 0.000 0.347 66 Y C 0.155 176.158 175.900 0.171 0.000 1.024 66 Y CA -0.914 57.359 58.100 0.289 0.000 1.306 66 Y CB 0.231 38.661 38.460 -0.050 0.000 1.149 66 Y HN 0.264 nan 8.280 nan 0.000 0.527 67 R N 5.864 126.577 120.500 0.355 0.000 2.312 67 R HA 0.156 4.496 4.340 0.001 0.000 0.310 67 R C 0.920 177.243 176.300 0.038 0.000 1.064 67 R CA 0.025 56.175 56.100 0.083 0.000 0.983 67 R CB 1.201 31.561 30.300 0.100 0.000 1.139 67 R HN 0.870 nan 8.270 nan 0.000 0.536 68 K N 2.875 123.171 120.400 -0.174 0.000 2.057 68 K HA -0.180 4.140 4.320 0.001 0.000 0.207 68 K C 1.457 178.011 176.600 -0.077 0.000 1.049 68 K CA 1.647 57.865 56.287 -0.115 0.000 0.931 68 K CB -0.261 32.072 32.500 -0.277 0.000 0.714 68 K HN 0.562 nan 8.250 nan 0.000 0.440 69 E N 1.153 121.303 120.200 -0.083 0.000 2.045 69 E HA -0.186 4.165 4.350 0.001 0.000 0.212 69 E C 1.979 178.539 176.600 -0.068 0.000 1.039 69 E CA 2.262 58.623 56.400 -0.065 0.000 0.860 69 E CB -1.466 28.207 29.700 -0.045 0.000 0.776 69 E HN 0.716 nan 8.360 nan 0.000 0.467 70 T N -0.575 113.944 114.554 -0.058 0.000 3.272 70 T HA 0.087 4.438 4.350 0.001 0.000 0.250 70 T C 0.328 174.939 174.700 -0.148 0.000 1.082 70 T CA 0.474 62.531 62.100 -0.071 0.000 0.968 70 T CB -1.014 67.839 68.868 -0.025 0.000 1.015 70 T HN 0.340 nan 8.240 nan 0.000 0.563 71 T N 0.552 114.995 114.554 -0.184 0.000 2.773 71 T HA -0.157 4.193 4.350 0.001 0.000 0.474 71 T C 0.009 174.400 174.700 -0.514 0.000 0.782 71 T CA 0.409 62.252 62.100 -0.429 0.000 2.454 71 T CB -2.680 65.716 68.868 -0.786 0.000 1.629 71 T HN 1.197 nan 8.240 nan 0.000 0.500 72 S N 1.314 116.956 115.700 -0.098 0.000 2.556 72 S HA 0.759 5.229 4.470 0.001 0.000 0.271 72 S C -1.093 173.655 174.600 0.246 0.000 1.135 72 S CA -1.285 56.873 58.200 -0.071 0.000 0.858 72 S CB 2.098 65.082 63.200 -0.359 0.000 1.114 72 S HN 0.718 nan 8.310 nan 0.000 0.468 73 F N 1.575 121.522 119.950 -0.006 0.000 2.824 73 F HA 0.394 4.922 4.527 0.001 0.000 0.375 73 F C -0.458 175.568 175.800 0.377 0.000 1.190 73 F CA -0.579 57.535 58.000 0.190 0.000 1.180 73 F CB 0.825 39.930 39.000 0.175 0.000 1.477 73 F HN 0.800 nan 8.300 nan 0.000 0.542 74 H N 4.737 123.895 119.070 0.147 0.000 2.502 74 H HA 0.397 4.953 4.556 0.001 0.000 0.327 74 H C -0.490 174.633 175.328 -0.342 0.000 1.099 74 H CA -0.704 55.353 56.048 0.015 0.000 1.323 74 H CB 1.820 31.588 29.762 0.009 0.000 1.450 74 H HN 0.377 nan 8.280 nan 0.000 0.502 75 L N 3.548 124.472 121.223 -0.498 0.000 2.275 75 L HA 0.326 4.667 4.340 0.001 0.000 0.288 75 L C -0.522 176.017 176.870 -0.552 0.000 1.046 75 L CA -0.070 54.234 54.840 -0.892 0.000 0.805 75 L CB 0.781 41.789 42.059 -1.752 0.000 1.193 75 L HN 0.755 nan 8.230 nan 0.000 0.426 76 E N 4.114 124.071 120.200 -0.404 0.000 2.321 76 E HA 0.312 4.663 4.350 0.001 0.000 0.281 76 E C -1.497 174.899 176.600 -0.339 0.000 0.910 76 E CA -0.813 55.317 56.400 -0.451 0.000 0.770 76 E CB 3.201 32.637 29.700 -0.441 0.000 1.225 76 E HN 0.320 nan 8.360 nan 0.000 0.417 77 K N 1.182 121.300 120.400 -0.469 0.000 2.378 77 K HA 0.606 4.927 4.320 0.001 0.000 0.252 77 K C -0.797 175.660 176.600 -0.238 0.000 0.931 77 K CA -0.696 55.329 56.287 -0.437 0.000 0.794 77 K CB 1.705 33.699 32.500 -0.843 0.000 1.181 77 K HN 0.598 nan 8.250 nan 0.000 0.425 78 G N 1.229 109.989 108.800 -0.067 0.000 2.547 78 G HA2 0.517 4.477 3.960 0.001 0.000 0.327 78 G HA3 0.517 4.477 3.960 0.001 0.000 0.327 78 G C 0.172 175.057 174.900 -0.025 0.000 1.118 78 G CA 0.216 45.376 45.100 0.101 0.000 1.022 78 G HN 1.002 nan 8.290 nan 0.000 0.464 79 S N 0.943 116.623 115.700 -0.033 0.000 2.966 79 S HA -0.085 4.386 4.470 0.001 0.000 0.264 79 S C 0.531 175.074 174.600 -0.095 0.000 1.408 79 S CA -0.014 58.153 58.200 -0.055 0.000 0.785 79 S CB -1.889 61.278 63.200 -0.056 0.000 1.049 79 S HN 1.998 nan 8.310 nan 0.000 0.765 80 V N 1.014 120.856 119.914 -0.120 0.000 2.931 80 V HA 0.221 4.341 4.120 0.001 0.000 0.290 80 V C 0.437 176.495 176.094 -0.059 0.000 1.315 80 V CA 1.803 64.029 62.300 -0.123 0.000 1.393 80 V CB 1.358 33.130 31.823 -0.085 0.000 0.887 80 V HN 0.860 nan 8.190 nan 0.000 0.520 81 Q N 3.771 123.556 119.800 -0.026 0.000 2.394 81 Q HA 0.398 4.739 4.340 0.001 0.000 0.273 81 Q C 0.491 176.518 176.000 0.046 0.000 1.089 81 Q CA -0.186 55.619 55.803 0.004 0.000 0.812 81 Q CB 1.958 30.697 28.738 0.001 0.000 1.353 81 Q HN 0.753 nan 8.270 nan 0.000 0.438 82 V N 3.197 123.129 119.914 0.030 0.000 2.370 82 V HA -0.316 3.805 4.120 0.001 0.000 0.252 82 V C 2.039 178.178 176.094 0.075 0.000 1.068 82 V CA 3.114 65.439 62.300 0.043 0.000 1.061 82 V CB -0.835 30.996 31.823 0.013 0.000 0.656 82 V HN 1.019 nan 8.190 nan 0.000 0.455 83 S N -0.241 115.498 115.700 0.065 0.000 2.392 83 S HA -0.293 4.178 4.470 0.001 0.000 0.232 83 S C 1.520 176.214 174.600 0.156 0.000 1.041 83 S CA 1.963 60.204 58.200 0.068 0.000 1.026 83 S CB -0.621 62.605 63.200 0.043 0.000 0.845 83 S HN 0.741 nan 8.310 nan 0.000 0.465 84 D N 0.946 121.494 120.400 0.247 0.000 2.336 84 D HA 0.159 4.799 4.640 0.001 0.000 0.229 84 D C 1.633 178.198 176.300 0.442 0.000 1.061 84 D CA 0.278 54.551 54.000 0.455 0.000 0.875 84 D CB -0.078 41.054 40.800 0.554 0.000 0.904 84 D HN 0.367 nan 8.370 nan 0.000 0.525 85 S N 1.032 116.908 115.700 0.293 0.000 2.563 85 S HA -0.081 4.389 4.470 0.001 0.000 0.236 85 S C 1.411 176.179 174.600 0.280 0.000 1.085 85 S CA 1.547 59.891 58.200 0.241 0.000 1.341 85 S CB -0.471 62.825 63.200 0.159 0.000 1.186 85 S HN 0.620 nan 8.310 nan 0.000 0.408 86 A N -0.522 122.423 122.820 0.208 0.000 5.920 86 A HA -0.152 4.169 4.320 0.001 0.000 0.295 86 A C 0.083 177.644 177.584 -0.037 0.000 1.933 86 A CA 0.884 52.945 52.037 0.039 0.000 0.728 86 A CB -1.294 17.551 19.000 -0.258 0.000 1.235 86 A HN 1.073 nan 8.150 nan 0.000 0.386 87 V N -1.135 118.610 119.914 -0.283 0.000 2.888 87 V HA 0.637 4.758 4.120 0.001 0.000 0.309 87 V C -1.447 174.340 176.094 -0.512 0.000 1.114 87 V CA -0.429 61.725 62.300 -0.243 0.000 0.940 87 V CB 2.026 33.677 31.823 -0.288 0.000 1.021 87 V HN 0.942 nan 8.190 nan 0.000 0.426 88 Y N 3.666 123.796 120.300 -0.282 0.000 2.409 88 Y HA 0.726 5.277 4.550 0.001 0.000 0.339 88 Y C -0.549 175.275 175.900 -0.126 0.000 1.033 88 Y CA -1.191 56.836 58.100 -0.122 0.000 1.094 88 Y CB 1.737 40.219 38.460 0.036 0.000 1.210 88 Y HN 0.466 nan 8.280 nan 0.000 0.456 89 F N 1.748 121.921 119.950 0.370 0.000 2.460 89 F HA 0.419 4.946 4.527 0.001 0.000 0.341 89 F C -0.146 175.703 175.800 0.081 0.000 1.130 89 F CA -1.188 56.976 58.000 0.274 0.000 0.962 89 F CB 1.098 40.299 39.000 0.335 0.000 1.171 89 F HN 0.456 nan 8.300 nan 0.000 0.436 90 c N 3.844 122.351 118.600 -0.155 0.000 2.401 90 c HA 0.953 5.523 4.570 0.001 0.000 0.365 90 c C -0.099 173.762 174.090 -0.382 0.000 1.250 90 c CA -0.004 55.745 56.329 -0.966 0.000 2.131 90 c CB -0.642 40.937 42.510 -1.551 0.000 2.445 90 c HN 0.981 nan 8.230 nan 0.000 0.550 91 A N 4.815 127.369 122.820 -0.443 0.000 2.612 91 A HA 0.821 5.141 4.320 0.001 0.000 0.293 91 A C -1.320 176.028 177.584 -0.394 0.000 1.075 91 A CA -0.505 51.284 52.037 -0.414 0.000 0.680 91 A CB 0.919 19.526 19.000 -0.654 0.000 1.279 91 A HN 1.505 nan 8.150 nan 0.000 0.411 92 L N -1.207 119.774 121.223 -0.404 0.000 2.250 92 L HA 1.051 5.392 4.340 0.001 0.000 0.252 92 L C -0.123 176.615 176.870 -0.219 0.000 1.054 92 L CA -0.302 54.265 54.840 -0.455 0.000 0.856 92 L CB 1.618 43.277 42.059 -0.667 0.000 1.443 92 L HN 1.609 nan 8.230 nan 0.000 0.427 93 S N -1.937 113.643 115.700 -0.199 0.000 2.578 93 S HA 0.899 5.370 4.470 0.001 0.000 0.272 93 S C -0.294 174.231 174.600 -0.126 0.000 1.145 93 S CA -0.031 58.115 58.200 -0.090 0.000 0.835 93 S CB 0.788 64.031 63.200 0.072 0.000 1.104 93 S HN 2.701 nan 8.310 nan 0.000 0.458 99 D N 0.113 120.478 120.400 -0.058 0.000 4.317 99 D HA -0.290 4.351 4.640 0.001 0.000 0.206 99 D C 1.608 177.856 176.300 -0.087 0.000 0.647 99 D CA 2.350 56.316 54.000 -0.057 0.000 1.051 99 D CB -1.494 39.282 40.800 -0.039 0.000 0.501 99 D HN 1.588 nan 8.370 nan 0.000 0.419 100 S N 0.611 116.264 115.700 -0.077 0.000 2.509 100 S HA 0.433 4.903 4.470 0.001 0.000 0.287 100 S C 0.201 174.716 174.600 -0.142 0.000 1.248 100 S CA -0.069 58.078 58.200 -0.088 0.000 1.089 100 S CB 0.936 64.108 63.200 -0.047 0.000 0.900 100 S HN 0.397 nan 8.310 nan 0.000 0.496 101 S N 2.096 117.640 115.700 -0.260 0.000 2.713 101 S HA 0.598 5.069 4.470 0.001 0.000 0.296 101 S C -0.444 173.989 174.600 -0.278 0.000 1.114 101 S CA -0.713 57.245 58.200 -0.404 0.000 0.997 101 S CB -0.257 62.477 63.200 -0.777 0.000 1.249 101 S HN 0.868 nan 8.310 nan 0.000 0.534 102 Y N -0.641 119.652 120.300 -0.012 0.000 4.899 102 Y HA -0.296 4.255 4.550 0.001 0.000 0.241 102 Y C 0.390 176.280 175.900 -0.016 0.000 0.976 102 Y CA 1.191 59.283 58.100 -0.014 0.000 1.952 102 Y CB -2.500 35.953 38.460 -0.012 0.000 1.496 102 Y HN 0.703 nan 8.280 nan 0.000 0.545 103 K N -0.791 119.657 120.400 0.081 0.000 2.175 103 K HA 0.886 5.206 4.320 0.001 0.000 0.257 103 K C -1.077 175.517 176.600 -0.009 0.000 1.026 103 K CA -1.202 55.114 56.287 0.049 0.000 0.866 103 K CB 1.710 34.245 32.500 0.060 0.000 1.474 103 K HN 0.008 nan 8.250 nan 0.000 0.442 104 L N 1.302 122.514 121.223 -0.018 0.000 2.401 104 L HA 0.502 4.843 4.340 0.001 0.000 0.266 104 L C -0.855 175.871 176.870 -0.240 0.000 0.991 104 L CA -1.389 53.342 54.840 -0.181 0.000 0.818 104 L CB 1.876 43.739 42.059 -0.326 0.000 1.321 104 L HN 0.553 nan 8.230 nan 0.000 0.413 105 I N 1.692 122.067 120.570 -0.324 0.000 2.385 105 I HA 0.407 4.577 4.170 0.001 0.000 0.294 105 I C -0.378 175.468 176.117 -0.451 0.000 0.988 105 I CA -0.129 61.038 61.300 -0.222 0.000 1.265 105 I CB 0.999 38.913 38.000 -0.143 0.000 1.388 105 I HN 0.319 nan 8.210 nan 0.000 0.480 106 F N 2.269 122.188 119.950 -0.052 0.000 2.522 106 F HA 0.667 5.195 4.527 0.001 0.000 0.324 106 F C 1.011 176.811 175.800 0.001 0.000 1.077 106 F CA -0.481 57.488 58.000 -0.052 0.000 0.944 106 F CB 1.864 40.764 39.000 -0.166 0.000 1.175 106 F HN 0.524 nan 8.300 nan 0.000 0.468 107 G N -0.436 108.506 108.800 0.236 0.000 2.588 107 G HA2 0.398 4.358 3.960 0.001 0.000 0.281 107 G HA3 0.398 4.358 3.960 0.001 0.000 0.281 107 G C 0.637 175.713 174.900 0.293 0.000 1.236 107 G CA -0.059 45.161 45.100 0.200 0.000 0.969 107 G HN 0.916 nan 8.290 nan 0.000 0.504 108 S N -1.149 114.687 115.700 0.227 0.000 2.720 108 S HA 0.459 4.930 4.470 0.001 0.000 0.222 108 S C 1.339 176.105 174.600 0.277 0.000 0.958 108 S CA 0.892 59.229 58.200 0.229 0.000 0.943 108 S CB -0.924 62.364 63.200 0.146 0.000 0.779 108 S HN 2.284 nan 8.310 nan 0.000 0.526 109 G N 0.630 109.637 108.800 0.346 0.000 3.188 109 G HA2 -0.041 3.919 3.960 0.001 0.000 0.683 109 G HA3 -0.041 3.919 3.960 0.001 0.000 0.683 109 G C -0.240 174.633 174.900 -0.046 0.000 1.164 109 G CA -0.046 45.063 45.100 0.015 0.000 1.059 109 G HN 0.677 nan 8.290 nan 0.000 0.570 110 T N 2.497 117.035 114.554 -0.026 0.000 2.859 110 T HA 0.631 4.982 4.350 0.001 0.000 0.281 110 T C 0.568 175.279 174.700 0.020 0.000 1.005 110 T CA -0.654 61.472 62.100 0.042 0.000 1.025 110 T CB 1.839 70.782 68.868 0.126 0.000 0.977 110 T HN 0.787 nan 8.240 nan 0.000 0.458 111 R N 1.459 121.972 120.500 0.023 0.000 2.294 111 R HA 0.727 5.068 4.340 0.001 0.000 0.319 111 R C -0.919 175.420 176.300 0.065 0.000 0.984 111 R CA -0.470 55.652 56.100 0.036 0.000 0.861 111 R CB 0.154 30.464 30.300 0.017 0.000 1.104 111 R HN 0.626 nan 8.270 nan 0.000 0.451 112 L N 2.743 124.037 121.223 0.118 0.000 2.325 112 L HA 0.952 5.292 4.340 0.001 0.000 0.278 112 L C -0.566 176.363 176.870 0.099 0.000 1.023 112 L CA -0.657 54.239 54.840 0.093 0.000 0.811 112 L CB 1.159 43.284 42.059 0.110 0.000 1.249 112 L HN 0.805 nan 8.230 nan 0.000 0.431 113 L N 3.523 124.786 121.223 0.067 0.000 2.485 113 L HA 0.737 5.077 4.340 0.001 0.000 0.260 113 L C -0.171 176.730 176.870 0.052 0.000 0.998 113 L CA -0.445 54.435 54.840 0.066 0.000 0.883 113 L CB 0.909 43.001 42.059 0.054 0.000 1.196 113 L HN 1.666 nan 8.230 nan 0.000 0.443 114 V N 3.699 123.649 119.914 0.060 0.000 2.334 114 V HA 0.568 4.688 4.120 0.001 0.000 0.267 114 V C 0.758 176.869 176.094 0.029 0.000 1.040 114 V CA -0.497 61.826 62.300 0.039 0.000 0.866 114 V CB 0.677 32.524 31.823 0.039 0.000 1.019 114 V HN 0.930 nan 8.190 nan 0.000 0.468 115 R N 6.154 126.667 120.500 0.022 0.000 2.543 115 R HA 0.368 4.708 4.340 0.001 0.000 0.277 115 R C -1.954 174.339 176.300 -0.011 0.000 1.074 115 R CA -0.235 55.872 56.100 0.012 0.000 1.076 115 R CB 0.282 30.596 30.300 0.023 0.000 0.993 115 R HN 0.621 nan 8.270 nan 0.000 0.459 116 P HA -0.104 nan 4.420 nan 0.000 0.268 116 P C 0.015 177.275 177.300 -0.066 0.000 1.205 116 P CA -0.172 62.888 63.100 -0.066 0.000 0.771 116 P CB 0.589 32.222 31.700 -0.112 0.000 0.858 117 D N 1.751 122.112 120.400 -0.066 0.000 2.127 117 D HA -0.061 4.579 4.640 0.001 0.000 0.206 117 D C 1.074 177.331 176.300 -0.073 0.000 0.989 117 D CA 2.240 56.207 54.000 -0.056 0.000 0.877 117 D CB 0.023 40.791 40.800 -0.053 0.000 1.042 117 D HN 0.481 nan 8.370 nan 0.000 0.455 118 I N -4.539 115.968 120.570 -0.106 0.000 1.556 118 I HA 0.169 4.339 4.170 0.001 0.000 0.310 118 I C -0.108 175.943 176.117 -0.109 0.000 3.206 118 I CA 0.726 61.947 61.300 -0.132 0.000 1.060 118 I CB -0.952 36.995 38.000 -0.088 0.000 2.590 118 I HN 0.234 nan 8.210 nan 0.000 0.697 119 Q N 0.907 120.653 119.800 -0.090 0.000 1.531 119 Q HA 0.345 4.685 4.340 0.001 0.000 0.144 119 Q C -0.568 175.424 176.000 -0.014 0.000 0.460 119 Q CA 0.385 56.160 55.803 -0.047 0.000 0.786 119 Q CB -0.162 28.548 28.738 -0.047 0.000 0.817 119 Q HN 0.723 nan 8.270 nan 0.000 0.172 120 N N 2.415 121.118 118.700 0.006 0.000 3.228 120 N HA 0.318 5.059 4.740 0.001 0.000 0.289 120 N C -2.419 173.112 175.510 0.034 0.000 1.419 120 N CA -0.999 52.072 53.050 0.035 0.000 1.088 120 N CB 1.562 40.092 38.487 0.072 0.000 1.357 120 N HN 0.534 nan 8.380 nan 0.000 0.504 121 P HA 0.018 nan 4.420 nan 0.000 0.273 121 P C -0.585 176.741 177.300 0.043 0.000 1.252 121 P CA 0.534 63.644 63.100 0.017 0.000 0.809 121 P CB 0.542 32.259 31.700 0.027 0.000 1.017 122 D N -3.784 116.646 120.400 0.051 0.000 3.018 122 D HA 0.085 4.725 4.640 0.001 0.000 0.118 122 D C -3.278 173.060 176.300 0.063 0.000 0.909 122 D CA -0.851 53.185 54.000 0.061 0.000 1.752 122 D CB -1.324 39.514 40.800 0.063 0.000 1.961 122 D HN 0.051 nan 8.370 nan 0.000 0.856 126 Y N 2.068 122.412 120.300 0.073 0.000 2.914 126 Y HA 0.996 5.547 4.550 0.001 0.000 0.315 126 Y C 0.510 176.462 175.900 0.085 0.000 1.345 126 Y CA -0.219 57.924 58.100 0.072 0.000 1.121 126 Y CB 1.776 40.277 38.460 0.070 0.000 1.363 126 Y HN 1.411 nan 8.280 nan 0.000 0.566 127 Q N -0.406 119.567 119.800 0.289 0.000 2.313 127 Q HA 0.759 5.099 4.340 0.001 0.000 0.260 127 Q C -2.053 174.030 176.000 0.138 0.000 0.972 127 Q CA -0.257 55.658 55.803 0.186 0.000 0.886 127 Q CB 0.662 29.486 28.738 0.144 0.000 1.373 127 Q HN 1.328 nan 8.270 nan 0.000 0.416 128 L N -0.617 120.675 121.223 0.116 0.000 2.303 128 L HA 1.130 5.470 4.340 0.001 0.000 0.266 128 L C 0.397 177.305 176.870 0.063 0.000 1.011 128 L CA -0.621 54.262 54.840 0.072 0.000 0.818 128 L CB 0.924 43.019 42.059 0.060 0.000 1.326 128 L HN 1.801 nan 8.230 nan 0.000 0.435 129 R N 0.536 121.060 120.500 0.040 0.000 2.711 129 R HA 0.730 5.071 4.340 0.001 0.000 0.284 129 R C 0.243 176.554 176.300 0.019 0.000 0.968 129 R CA 0.290 56.410 56.100 0.033 0.000 0.924 129 R CB -0.367 29.949 30.300 0.027 0.000 1.162 129 R HN 2.200 nan 8.270 nan 0.000 0.465 130 D N -0.055 120.355 120.400 0.016 0.000 2.319 130 D HA 0.381 5.021 4.640 0.001 0.000 0.235 130 D C 1.500 177.799 176.300 -0.002 0.000 1.304 130 D CA 0.645 54.646 54.000 0.001 0.000 0.894 130 D CB 0.199 40.999 40.800 -0.000 0.000 1.183 130 D HN 1.261 nan 8.370 nan 0.000 0.472 131 S N -1.148 114.547 115.700 -0.010 0.000 2.593 131 S HA 0.511 4.981 4.470 0.001 0.000 0.217 131 S C 1.155 175.751 174.600 -0.007 0.000 0.966 131 S CA 1.518 59.712 58.200 -0.010 0.000 0.914 131 S CB -0.448 62.743 63.200 -0.015 0.000 0.776 131 S HN 1.080 nan 8.310 nan 0.000 0.523 137 S N -0.831 114.921 115.700 0.088 0.000 3.799 137 S HA 0.757 5.227 4.470 0.001 0.000 0.170 137 S C -0.097 174.586 174.600 0.139 0.000 0.840 137 S CA 0.891 59.146 58.200 0.092 0.000 1.025 137 S CB 0.190 63.429 63.200 0.066 0.000 1.455 137 S HN 1.410 nan 8.310 nan 0.000 0.804 138 V N 1.416 121.420 119.914 0.151 0.000 2.760 138 V HA 0.412 4.532 4.120 0.001 0.000 0.309 138 V C -1.209 175.028 176.094 0.239 0.000 1.077 138 V CA -0.973 61.459 62.300 0.221 0.000 0.910 138 V CB 1.393 33.344 31.823 0.215 0.000 1.008 138 V HN 0.699 nan 8.190 nan 0.000 0.424 139 c N 5.609 124.390 118.600 0.301 0.000 2.256 139 c HA 0.538 5.108 4.570 0.001 0.000 0.333 139 c C 0.209 174.546 174.090 0.411 0.000 1.183 139 c CA -0.485 56.042 56.329 0.330 0.000 1.692 139 c CB -0.316 42.415 42.510 0.369 0.000 2.274 139 c HN 0.683 nan 8.230 nan 0.000 0.509 140 L N 3.994 125.418 121.223 0.334 0.000 2.375 140 L HA 0.653 4.994 4.340 0.001 0.000 0.271 140 L C -0.699 176.339 176.870 0.280 0.000 1.107 140 L CA -0.033 55.015 54.840 0.348 0.000 0.806 140 L CB 0.559 42.808 42.059 0.317 0.000 1.146 140 L HN 0.570 nan 8.230 nan 0.000 0.447 141 F N 4.743 124.718 119.950 0.043 0.000 2.553 141 F HA 0.774 5.301 4.527 0.001 0.000 0.335 141 F C -0.254 175.657 175.800 0.184 0.000 1.148 141 F CA 0.080 58.015 58.000 -0.108 0.000 0.963 141 F CB 0.870 39.509 39.000 -0.602 0.000 1.217 141 F HN 0.837 nan 8.300 nan 0.000 0.441 142 T N 1.815 116.317 114.554 -0.087 0.000 2.816 142 T HA 0.525 4.876 4.350 0.001 0.000 0.299 142 T C -0.488 174.036 174.700 -0.294 0.000 1.230 142 T CA -0.611 61.320 62.100 -0.282 0.000 1.007 142 T CB 0.996 69.833 68.868 -0.052 0.000 1.289 142 T HN 0.398 nan 8.240 nan 0.000 0.508 143 D N -0.011 120.115 120.400 -0.457 0.000 2.846 143 D HA -0.101 4.539 4.640 0.001 0.000 0.231 143 D C -0.468 175.687 176.300 -0.242 0.000 1.102 143 D CA 1.353 55.187 54.000 -0.277 0.000 0.744 143 D CB -1.685 39.100 40.800 -0.025 0.000 1.092 143 D HN 0.709 nan 8.370 nan 0.000 0.437 144 F N -2.274 117.545 119.950 -0.218 0.000 2.577 144 F HA 0.607 5.134 4.527 0.001 0.000 0.318 144 F C 0.356 176.081 175.800 -0.125 0.000 1.065 144 F CA -0.895 56.999 58.000 -0.176 0.000 0.929 144 F CB 0.512 39.355 39.000 -0.262 0.000 1.237 144 F HN -0.152 nan 8.300 nan 0.000 0.468 145 D N 0.502 121.026 120.400 0.206 0.000 2.488 145 D HA 0.265 4.905 4.640 0.001 0.000 0.238 145 D C 1.106 177.521 176.300 0.191 0.000 1.138 145 D CA 0.486 54.560 54.000 0.123 0.000 0.873 145 D CB 0.687 41.537 40.800 0.084 0.000 1.183 145 D HN 0.760 nan 8.370 nan 0.000 0.458 146 S N 1.115 116.871 115.700 0.092 0.000 2.400 146 S HA -0.254 4.217 4.470 0.001 0.000 0.234 146 S C 2.877 177.549 174.600 0.119 0.000 1.049 146 S CA 2.169 60.430 58.200 0.101 0.000 1.039 146 S CB -0.543 62.682 63.200 0.042 0.000 0.856 146 S HN 0.959 nan 8.310 nan 0.000 0.465 147 Q N 0.645 120.498 119.800 0.089 0.000 2.449 147 Q HA -0.089 4.252 4.340 0.001 0.000 0.214 147 Q C 1.205 177.244 176.000 0.066 0.000 0.986 147 Q CA 1.571 57.414 55.803 0.066 0.000 0.893 147 Q CB -1.399 27.369 28.738 0.049 0.000 0.940 147 Q HN 0.674 nan 8.270 nan 0.000 0.477 148 T N -0.792 113.819 114.554 0.095 0.000 2.849 148 T HA 0.501 4.851 4.350 0.001 0.000 0.284 148 T C 1.190 175.909 174.700 0.032 0.000 1.004 148 T CA -0.142 61.967 62.100 0.015 0.000 1.021 148 T CB 0.936 69.707 68.868 -0.161 0.000 1.013 148 T HN 0.774 nan 8.240 nan 0.000 0.527 149 N N 0.019 118.717 118.700 -0.005 0.000 1.896 149 N HA 0.737 5.477 4.740 0.001 0.000 0.244 149 N C 0.455 176.017 175.510 0.088 0.000 1.164 149 N CA 0.642 53.716 53.050 0.040 0.000 0.981 149 N CB -0.614 37.887 38.487 0.023 0.000 1.319 149 N HN 1.560 nan 8.380 nan 0.000 0.437 150 V N -6.567 113.302 119.914 -0.074 0.000 2.459 150 V HA 0.530 4.651 4.120 0.001 0.000 0.313 150 V C 0.562 176.602 176.094 -0.090 0.000 1.862 150 V CA -0.473 61.792 62.300 -0.058 0.000 0.823 150 V CB -0.249 31.578 31.823 0.006 0.000 1.239 150 V HN 2.828 nan 8.190 nan 0.000 0.284 151 S N -0.080 115.576 115.700 -0.073 0.000 3.118 151 S HA 0.384 4.855 4.470 0.001 0.000 0.631 151 S C 1.543 176.083 174.600 -0.099 0.000 2.944 151 S CA 3.858 62.015 58.200 -0.072 0.000 3.398 151 S CB -1.987 61.183 63.200 -0.049 0.000 0.312 151 S HN 3.794 nan 8.310 nan 0.000 1.625 152 Q N -3.115 116.637 119.800 -0.081 0.000 0.631 152 Q HA 0.546 4.886 4.340 0.001 0.000 0.304 152 Q C 0.309 176.257 176.000 -0.087 0.000 1.077 152 Q CA 2.257 58.009 55.803 -0.085 0.000 0.406 152 Q CB -2.180 26.495 28.738 -0.106 0.000 5.332 152 Q HN 3.447 nan 8.270 nan 0.000 0.348 158 V N -2.178 117.652 119.914 -0.139 0.000 5.306 158 V HA -0.138 3.983 4.120 0.001 0.000 0.296 158 V C 0.973 176.864 176.094 -0.339 0.000 0.463 158 V CA 1.486 63.657 62.300 -0.215 0.000 0.715 158 V CB -3.112 28.611 31.823 -0.167 0.000 0.548 158 V HN 2.236 nan 8.190 nan 0.000 1.307 159 Y N -1.480 118.570 120.300 -0.416 0.000 2.624 159 Y HA 0.659 5.210 4.550 0.001 0.000 0.354 159 Y C 0.447 175.656 175.900 -1.152 0.000 1.051 159 Y CA 0.094 57.864 58.100 -0.550 0.000 1.377 159 Y CB 0.676 38.939 38.460 -0.329 0.000 1.168 159 Y HN 1.795 nan 8.280 nan 0.000 0.525 160 I N 3.201 123.247 120.570 -0.873 0.000 2.608 160 I HA 0.680 4.851 4.170 0.001 0.000 0.280 160 I C -0.342 175.473 176.117 -0.504 0.000 1.186 160 I CA -0.427 60.310 61.300 -0.938 0.000 1.081 160 I CB 1.172 38.719 38.000 -0.756 0.000 1.272 160 I HN 1.363 nan 8.210 nan 0.000 0.460 161 T N -0.143 114.240 114.554 -0.285 0.000 2.618 161 T HA 0.754 5.105 4.350 0.001 0.000 0.293 161 T C -0.300 174.437 174.700 0.060 0.000 1.093 161 T CA 0.091 62.122 62.100 -0.114 0.000 1.061 161 T CB 0.933 69.738 68.868 -0.105 0.000 1.498 161 T HN 1.346 nan 8.240 nan 0.000 0.494 162 D N 0.946 121.390 120.400 0.074 0.000 5.025 162 D HA 0.195 4.836 4.640 0.001 0.000 0.138 162 D C 0.055 176.467 176.300 0.187 0.000 1.367 162 D CA 1.905 55.981 54.000 0.126 0.000 1.098 162 D CB 0.099 40.959 40.800 0.099 0.000 0.789 162 D HN 0.961 nan 8.370 nan 0.000 0.401 163 K N 0.788 121.305 120.400 0.195 0.000 2.102 163 K HA 0.841 5.162 4.320 0.001 0.000 0.244 163 K C 0.606 177.295 176.600 0.147 0.000 1.021 163 K CA 0.355 56.773 56.287 0.218 0.000 0.913 163 K CB 0.957 33.608 32.500 0.252 0.000 1.062 163 K HN 0.577 nan 8.250 nan 0.000 0.485 164 T N -1.828 112.794 114.554 0.114 0.000 2.658 164 T HA 0.500 4.850 4.350 0.001 0.000 0.305 164 T C -1.430 173.282 174.700 0.019 0.000 1.551 164 T CA -0.482 61.659 62.100 0.069 0.000 0.985 164 T CB 1.265 70.177 68.868 0.072 0.000 1.731 164 T HN 0.601 nan 8.240 nan 0.000 0.486 165 V N 1.125 121.043 119.914 0.007 0.000 2.488 165 V HA 0.743 4.863 4.120 0.001 0.000 0.293 165 V C 0.353 176.434 176.094 -0.022 0.000 1.027 165 V CA -0.826 61.456 62.300 -0.030 0.000 0.862 165 V CB 0.854 32.658 31.823 -0.031 0.000 1.008 165 V HN 1.053 nan 8.190 nan 0.000 0.428 166 L N 2.280 123.484 121.223 -0.031 0.000 2.421 166 L HA 0.976 5.317 4.340 0.001 0.000 0.263 166 L C 0.004 176.865 176.870 -0.015 0.000 1.122 166 L CA -0.278 54.557 54.840 -0.009 0.000 0.804 166 L CB 0.940 43.002 42.059 0.006 0.000 1.150 166 L HN 0.856 nan 8.230 nan 0.000 0.457 167 D N 1.576 121.978 120.400 0.004 0.000 2.478 167 D HA 0.388 5.028 4.640 0.001 0.000 0.240 167 D C -0.287 176.035 176.300 0.036 0.000 1.364 167 D CA -0.284 53.720 54.000 0.008 0.000 0.987 167 D CB 1.122 41.917 40.800 -0.008 0.000 1.328 167 D HN 0.545 nan 8.370 nan 0.000 0.584 168 M N 4.093 123.741 119.600 0.080 0.000 3.663 168 M HA 0.109 4.589 4.480 0.001 0.000 0.198 168 M C 1.911 178.252 176.300 0.067 0.000 1.365 168 M CA -0.289 55.061 55.300 0.083 0.000 1.595 168 M CB 0.084 32.762 32.600 0.130 0.000 1.120 168 M HN 0.411 nan 8.290 nan 0.000 0.522 169 R N 1.073 121.597 120.500 0.040 0.000 2.234 169 R HA -0.285 4.056 4.340 0.001 0.000 0.262 169 R C 1.725 178.042 176.300 0.029 0.000 1.150 169 R CA 2.764 58.880 56.100 0.028 0.000 0.981 169 R CB -0.802 29.506 30.300 0.014 0.000 0.899 169 R HN 0.573 nan 8.270 nan 0.000 0.458 170 S N -0.068 115.646 115.700 0.024 0.000 2.399 170 S HA -0.106 4.365 4.470 0.001 0.000 0.231 170 S C 2.093 176.706 174.600 0.021 0.000 1.022 170 S CA 1.668 59.878 58.200 0.017 0.000 0.983 170 S CB -0.316 62.889 63.200 0.007 0.000 0.803 170 S HN 0.580 nan 8.310 nan 0.000 0.480 171 M N 0.796 120.419 119.600 0.038 0.000 2.655 171 M HA 0.403 4.883 4.480 0.001 0.000 0.311 171 M C 0.657 177.017 176.300 0.100 0.000 1.229 171 M CA 0.412 55.738 55.300 0.045 0.000 0.972 171 M CB -1.278 31.326 32.600 0.008 0.000 1.366 171 M HN 0.377 nan 8.290 nan 0.000 0.500 172 D N -0.579 119.871 120.400 0.084 0.000 2.978 172 D HA -0.210 4.431 4.640 0.001 0.000 0.226 172 D C -0.157 176.225 176.300 0.137 0.000 1.189 172 D CA 1.105 55.155 54.000 0.084 0.000 0.810 172 D CB -0.689 40.149 40.800 0.063 0.000 1.096 172 D HN 0.696 nan 8.370 nan 0.000 0.414 173 F N 0.165 120.102 119.950 -0.022 0.000 2.403 173 F HA 0.592 5.119 4.527 0.001 0.000 0.326 173 F C 0.727 176.508 175.800 -0.032 0.000 1.099 173 F CA 0.785 58.769 58.000 -0.027 0.000 1.036 173 F CB 1.008 39.991 39.000 -0.029 0.000 1.336 173 F HN -0.000 nan 8.300 nan 0.000 0.497 174 K N 0.595 120.682 120.400 -0.521 0.000 2.639 174 K HA 0.628 4.949 4.320 0.001 0.000 0.279 174 K C -1.635 174.673 176.600 -0.486 0.000 0.976 174 K CA -0.308 55.786 56.287 -0.322 0.000 0.861 174 K CB 0.717 33.076 32.500 -0.235 0.000 1.436 174 K HN 1.228 nan 8.250 nan 0.000 0.400 175 S N -1.453 114.100 115.700 -0.245 0.000 2.533 175 S HA 0.805 5.275 4.470 0.001 0.000 0.271 175 S C -0.137 174.324 174.600 -0.232 0.000 1.143 175 S CA 0.101 58.150 58.200 -0.252 0.000 0.891 175 S CB 0.988 64.119 63.200 -0.114 0.000 1.105 175 S HN 2.032 nan 8.310 nan 0.000 0.468 176 N N 0.560 119.043 118.700 -0.361 0.000 2.417 176 N HA 0.896 5.637 4.740 0.001 0.000 0.300 176 N C -0.084 175.077 175.510 -0.581 0.000 1.102 176 N CA -0.170 52.659 53.050 -0.368 0.000 0.886 176 N CB 1.686 39.961 38.487 -0.353 0.000 1.203 176 N HN 1.550 nan 8.380 nan 0.000 0.496 177 S N -1.408 114.122 115.700 -0.283 0.000 2.724 177 S HA 0.938 5.409 4.470 0.001 0.000 0.278 177 S C -0.593 174.130 174.600 0.204 0.000 1.190 177 S CA -0.065 58.043 58.200 -0.152 0.000 0.860 177 S CB 0.817 63.964 63.200 -0.088 0.000 1.206 177 S HN 2.119 nan 8.310 nan 0.000 0.507 178 A N -0.575 122.468 122.820 0.371 0.000 2.557 178 A HA 0.911 5.232 4.320 0.001 0.000 0.292 178 A C -1.722 176.197 177.584 0.558 0.000 1.139 178 A CA -0.772 51.555 52.037 0.482 0.000 0.665 178 A CB 1.184 20.583 19.000 0.665 0.000 1.285 178 A HN 1.492 nan 8.150 nan 0.000 0.433 179 V N -0.696 119.538 119.914 0.534 0.000 2.932 179 V HA 0.786 4.907 4.120 0.001 0.000 0.307 179 V C -0.460 175.863 176.094 0.382 0.000 1.147 179 V CA 0.090 62.726 62.300 0.560 0.000 0.951 179 V CB 1.953 34.040 31.823 0.440 0.000 1.031 179 V HN 1.936 nan 8.190 nan 0.000 0.426 180 A N 3.823 126.869 122.820 0.376 0.000 2.381 180 A HA 0.944 5.264 4.320 0.001 0.000 0.299 180 A C -1.389 176.324 177.584 0.215 0.000 1.049 180 A CA -0.518 51.510 52.037 -0.016 0.000 0.715 180 A CB 1.175 19.832 19.000 -0.571 0.000 1.222 180 A HN 1.400 nan 8.150 nan 0.000 0.428 181 W N 1.450 122.752 121.300 0.004 0.000 3.040 181 W HA 0.877 5.537 4.660 0.001 0.000 0.344 181 W C -0.456 176.061 176.519 -0.002 0.000 1.201 181 W CA -0.585 56.775 57.345 0.024 0.000 1.119 181 W CB 1.097 30.578 29.460 0.035 0.000 1.478 181 W HN 1.244 nan 8.180 nan 0.000 0.586 182 S N -0.693 115.126 115.700 0.198 0.000 2.622 182 S HA 0.424 4.895 4.470 0.001 0.000 0.275 182 S C -1.055 173.631 174.600 0.142 0.000 1.112 182 S CA 0.026 58.266 58.200 0.067 0.000 0.837 182 S CB 0.191 63.356 63.200 -0.057 0.000 1.082 182 S HN 1.519 nan 8.310 nan 0.000 0.456 183 N N 0.109 118.870 118.700 0.102 0.000 2.351 183 N HA 0.615 5.356 4.740 0.001 0.000 0.254 183 N C -0.287 175.252 175.510 0.048 0.000 1.241 183 N CA 0.423 53.526 53.050 0.087 0.000 0.883 183 N CB 0.879 39.426 38.487 0.100 0.000 1.202 183 N HN 1.111 nan 8.380 nan 0.000 0.512 184 K N 0.371 120.789 120.400 0.029 0.000 2.502 184 K HA 0.886 5.207 4.320 0.001 0.000 0.257 184 K C 0.926 177.531 176.600 0.008 0.000 0.938 184 K CA 0.029 56.325 56.287 0.015 0.000 0.819 184 K CB 0.548 33.052 32.500 0.006 0.000 1.333 184 K HN 1.703 nan 8.250 nan 0.000 0.434 185 S N -1.523 114.182 115.700 0.008 0.000 2.813 185 S HA -0.113 4.358 4.470 0.001 0.000 0.631 185 S C 0.592 175.197 174.600 0.008 0.000 3.178 185 S CA 1.166 59.370 58.200 0.006 0.000 3.497 185 S CB -1.948 61.251 63.200 -0.001 0.000 0.324 185 S HN 2.409 nan 8.310 nan 0.000 1.724 186 D N 0.720 121.123 120.400 0.004 0.000 2.371 186 D HA 0.616 5.257 4.640 0.001 0.000 0.256 186 D C -0.084 176.217 176.300 0.003 0.000 1.193 186 D CA 0.472 54.475 54.000 0.006 0.000 0.881 186 D CB -0.269 40.533 40.800 0.003 0.000 1.143 186 D HN 2.015 nan 8.370 nan 0.000 0.473 187 F N -1.083 118.873 119.950 0.010 0.000 2.690 187 F HA 0.802 5.329 4.527 0.001 0.000 0.311 187 F C -0.389 175.428 175.800 0.028 0.000 1.111 187 F CA -0.765 57.241 58.000 0.010 0.000 1.003 187 F CB 0.643 39.644 39.000 0.001 0.000 1.283 187 F HN 1.640 nan 8.300 nan 0.000 0.442 188 A N 0.347 123.187 122.820 0.034 0.000 2.590 188 A HA 0.569 4.889 4.320 0.001 0.000 0.294 188 A C 0.666 178.288 177.584 0.062 0.000 1.046 188 A CA 0.177 52.246 52.037 0.053 0.000 0.684 188 A CB 0.386 19.412 19.000 0.043 0.000 1.279 188 A HN 2.396 nan 8.150 nan 0.000 0.415 189 c N 0.829 119.482 118.600 0.087 0.000 2.397 189 c HA -0.113 4.458 4.570 0.001 0.000 0.279 189 c C 3.034 177.148 174.090 0.040 0.000 1.206 189 c CA 1.943 58.327 56.329 0.091 0.000 1.818 189 c CB -1.954 40.606 42.510 0.083 0.000 2.087 189 c HN 1.424 nan 8.230 nan 0.000 0.488 190 A N 2.430 125.265 122.820 0.026 0.000 1.893 190 A HA -0.331 3.990 4.320 0.001 0.000 0.222 190 A C 1.800 179.381 177.584 -0.006 0.000 1.309 190 A CA 2.886 54.926 52.037 0.004 0.000 0.681 190 A CB -0.954 18.050 19.000 0.007 0.000 0.842 190 A HN 0.918 nan 8.150 nan 0.000 0.468 191 N N -2.002 116.702 118.700 0.006 0.000 2.518 191 N HA 0.361 5.102 4.740 0.001 0.000 0.230 191 N C 1.535 177.066 175.510 0.035 0.000 1.022 191 N CA 0.687 53.736 53.050 -0.001 0.000 1.172 191 N CB -0.308 38.173 38.487 -0.011 0.000 1.498 191 N HN 0.948 nan 8.380 nan 0.000 0.602 192 A N 1.314 124.153 122.820 0.031 0.000 4.832 192 A HA -0.313 4.008 4.320 0.001 0.000 0.351 192 A C -0.018 177.565 177.584 -0.001 0.000 1.699 192 A CA 1.830 53.888 52.037 0.034 0.000 0.731 192 A CB -2.475 16.641 19.000 0.194 0.000 1.480 192 A HN 0.399 nan 8.150 nan 0.000 0.447 193 F N 2.555 122.396 119.950 -0.181 0.000 2.487 193 F HA 0.420 4.948 4.527 0.001 0.000 0.364 193 F C 0.993 176.651 175.800 -0.236 0.000 1.126 193 F CA 0.036 57.889 58.000 -0.246 0.000 1.135 193 F CB -0.086 38.643 39.000 -0.452 0.000 1.127 193 F HN 0.362 nan 8.300 nan 0.000 0.559 194 N N 1.499 120.180 118.700 -0.031 0.000 2.989 194 N HA 0.342 5.083 4.740 0.001 0.000 0.338 194 N C -0.928 174.548 175.510 -0.056 0.000 1.369 194 N CA -1.117 51.902 53.050 -0.052 0.000 0.794 194 N CB 0.462 38.918 38.487 -0.051 0.000 1.359 194 N HN 0.381 nan 8.380 nan 0.000 0.609 195 N N 0.020 118.690 118.700 -0.051 0.000 2.525 195 N HA -0.166 4.575 4.740 0.001 0.000 0.283 195 N C -1.129 174.354 175.510 -0.044 0.000 1.259 195 N CA 0.691 53.715 53.050 -0.043 0.000 0.689 195 N CB -1.023 37.439 38.487 -0.043 0.000 0.899 195 N HN 0.612 nan 8.380 nan 0.000 0.541 196 S N -1.719 113.954 115.700 -0.045 0.000 3.547 196 S HA 0.198 4.668 4.470 0.001 0.000 0.832 196 S C 0.793 175.346 174.600 -0.078 0.000 1.254 196 S CA 1.448 59.619 58.200 -0.048 0.000 0.991 196 S CB -0.659 62.522 63.200 -0.031 0.000 0.544 196 S HN 1.756 nan 8.310 nan 0.000 0.369 197 I N -1.466 119.061 120.570 -0.071 0.000 1.277 197 I HA 0.775 4.946 4.170 0.001 0.000 0.321 197 I C 0.101 176.208 176.117 -0.017 0.000 0.460 197 I CA 0.534 61.785 61.300 -0.081 0.000 3.199 197 I CB -0.947 36.937 38.000 -0.193 0.000 1.650 197 I HN 2.560 nan 8.210 nan 0.000 0.530 198 I N -0.610 119.955 120.570 -0.009 0.000 2.721 198 I HA 0.718 4.888 4.170 0.001 0.000 0.292 198 I C -2.625 173.495 176.117 0.005 0.000 1.674 198 I CA -0.278 61.031 61.300 0.015 0.000 0.993 198 I CB 1.103 39.137 38.000 0.056 0.000 1.448 198 I HN 0.717 nan 8.210 nan 0.000 0.500 199 P HA 0.251 nan 4.420 nan 0.000 0.241 199 P C 0.334 177.637 177.300 0.007 0.000 1.191 199 P CA 1.621 64.722 63.100 0.001 0.000 0.771 199 P CB 0.276 31.977 31.700 0.002 0.000 0.929 200 E N 1.165 121.376 120.200 0.019 0.000 2.884 200 E HA 0.289 4.639 4.350 0.001 0.000 0.221 200 E C -0.907 175.713 176.600 0.033 0.000 1.137 200 E CA -0.543 55.872 56.400 0.024 0.000 1.160 200 E CB -0.521 29.197 29.700 0.030 0.000 1.385 200 E HN 0.121 nan 8.360 nan 0.000 0.442 201 D N 0.985 121.395 120.400 0.017 0.000 2.492 201 D HA 0.523 5.163 4.640 0.001 0.000 0.248 201 D C 0.979 177.264 176.300 -0.026 0.000 1.101 201 D CA 0.122 54.130 54.000 0.013 0.000 0.840 201 D CB 1.454 42.259 40.800 0.009 0.000 1.209 201 D HN 0.510 nan 8.370 nan 0.000 0.524 202 T N -0.622 113.902 114.554 -0.050 0.000 2.625 202 T HA 0.537 4.887 4.350 0.001 0.000 0.357 202 T C 0.262 174.914 174.700 -0.080 0.000 1.053 202 T CA 0.415 62.476 62.100 -0.065 0.000 1.037 202 T CB 0.054 68.868 68.868 -0.089 0.000 1.123 202 T HN 0.291 nan 8.240 nan 0.000 0.520 203 F N -2.079 117.836 119.950 -0.059 0.000 2.675 203 F HA 0.716 5.244 4.527 0.001 0.000 0.324 203 F C -0.369 175.423 175.800 -0.013 0.000 1.106 203 F CA -1.451 56.524 58.000 -0.041 0.000 0.970 203 F CB 0.584 39.573 39.000 -0.018 0.000 1.385 203 F HN 1.147 nan 8.300 nan 0.000 0.489 204 F N 1.494 121.450 119.950 0.009 0.000 2.293 204 F HA 0.730 5.258 4.527 0.001 0.000 0.370 204 F C -0.642 175.184 175.800 0.043 0.000 1.090 204 F CA -1.783 56.245 58.000 0.046 0.000 1.133 204 F CB -1.032 38.005 39.000 0.061 0.000 1.360 204 F HN 1.321 nan 8.300 nan 0.000 0.489 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 63.123 63.100 0.038 0.000 0.800 205 P CB 0.000 31.722 31.700 0.037 0.000 0.726