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 1s96_1_B DATA FIRST_RESID 3 DATA SEQUENCE QGTLYIVSAP SGAGKSSLIQ ALLKTQPLYD TQVSVSHTTR QPRPGEVHGE DATA SEQUENCE HYFFVNHDEF KEXISRDAFL EHAEVFGNYY GTSREAIEQV LATGVDVFLD DATA SEQUENCE IDWQGAQQIR QKXPHARSIF ILPPSKIELD RRLRGRGQDS EEVIAKRXAQ DATA SEQUENCE AVAEXSHYAE YDYLIVNDDF DTALTDLKTI IRAERLRXSR QKQRHDALIS DATA SEQUENCE KLLA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.012 176.000 0.020 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 4 G N 1.148 109.965 108.800 0.029 0.000 2.616 4 G HA2 0.463 4.423 3.960 0.000 0.000 0.268 4 G HA3 0.463 4.423 3.960 0.000 0.000 0.268 4 G C -0.576 174.329 174.900 0.009 0.000 1.213 4 G CA 0.340 45.465 45.100 0.042 0.000 0.926 4 G HN 0.005 nan 8.290 nan 0.000 0.523 5 T N 1.046 115.582 114.554 -0.031 0.000 2.823 5 T HA 0.345 4.695 4.350 0.000 0.000 0.279 5 T C -0.354 174.155 174.700 -0.317 0.000 0.998 5 T CA -0.455 61.525 62.100 -0.200 0.000 0.994 5 T CB 1.380 70.025 68.868 -0.372 0.000 0.960 5 T HN 0.321 nan 8.240 nan 0.000 0.448 6 L N 4.898 125.934 121.223 -0.312 0.000 2.278 6 L HA 0.425 4.765 4.340 0.000 0.000 0.287 6 L C -1.426 175.173 176.870 -0.451 0.000 1.072 6 L CA -0.340 54.333 54.840 -0.277 0.000 0.819 6 L CB -0.223 41.729 42.059 -0.178 0.000 1.176 6 L HN 0.709 nan 8.230 nan 0.000 0.435 7 Y N 5.595 125.681 120.300 -0.357 0.000 2.342 7 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 7 Y C 0.557 176.362 175.900 -0.159 0.000 0.965 7 Y CA -0.466 57.436 58.100 -0.330 0.000 1.159 7 Y CB 1.403 39.434 38.460 -0.715 0.000 1.157 7 Y HN 0.443 nan 8.280 nan 0.000 0.486 8 I N 4.877 125.507 120.570 0.100 0.000 2.396 8 I HA 0.220 4.390 4.170 0.000 0.000 0.289 8 I C -0.672 175.607 176.117 0.270 0.000 1.056 8 I CA -0.373 61.018 61.300 0.152 0.000 1.365 8 I CB 0.477 38.549 38.000 0.121 0.000 1.407 8 I HN 0.251 nan 8.210 nan 0.000 0.509 9 V N 5.874 125.931 119.914 0.238 0.000 2.487 9 V HA 0.495 4.615 4.120 0.000 0.000 0.298 9 V C -0.182 175.990 176.094 0.130 0.000 1.028 9 V CA -0.309 62.116 62.300 0.208 0.000 0.860 9 V CB 1.747 33.677 31.823 0.179 0.000 0.991 9 V HN 0.780 nan 8.190 nan 0.000 0.427 10 S N 2.176 117.880 115.700 0.006 0.000 2.627 10 S HA 1.011 5.481 4.470 0.000 0.000 0.283 10 S C -0.520 173.666 174.600 -0.691 0.000 1.127 10 S CA -0.247 57.869 58.200 -0.140 0.000 0.863 10 S CB 2.250 65.516 63.200 0.111 0.000 1.121 10 S HN 1.424 nan 8.310 nan 0.000 0.479 11 A N 1.683 124.118 122.820 -0.641 0.000 2.550 11 A HA 0.694 5.014 4.320 0.000 0.000 0.295 11 A C -3.313 174.120 177.584 -0.251 0.000 1.001 11 A CA -1.074 50.468 52.037 -0.825 0.000 0.660 11 A CB 0.295 19.005 19.000 -0.483 0.000 1.308 11 A HN 0.495 nan 8.150 nan 0.000 0.426 12 P HA 0.351 nan 4.420 nan 0.000 0.274 12 P C 0.100 177.407 177.300 0.010 0.000 1.246 12 P CA 0.082 63.218 63.100 0.059 0.000 0.795 12 P CB 0.775 32.539 31.700 0.108 0.000 1.006 13 S N -0.368 115.354 115.700 0.036 0.000 2.576 13 S HA 0.350 4.820 4.470 0.000 0.000 0.272 13 S C 1.455 176.068 174.600 0.021 0.000 1.352 13 S CA 1.132 59.346 58.200 0.024 0.000 1.021 13 S CB -0.442 62.780 63.200 0.036 0.000 0.887 13 S HN 0.945 nan 8.310 nan 0.000 0.542 14 G N 0.337 109.146 108.800 0.016 0.000 2.157 14 G HA2 -0.152 3.808 3.960 0.000 0.000 0.239 14 G HA3 -0.152 3.808 3.960 0.000 0.000 0.239 14 G C 0.436 175.344 174.900 0.014 0.000 0.982 14 G CA 0.224 45.334 45.100 0.017 0.000 0.650 14 G HN 1.118 nan 8.290 nan 0.000 0.527 15 A N -0.094 122.725 122.820 -0.001 0.000 2.431 15 A HA 0.650 4.970 4.320 0.000 0.000 0.239 15 A C 2.261 179.852 177.584 0.010 0.000 1.230 15 A CA 1.503 53.532 52.037 -0.012 0.000 0.928 15 A CB -0.214 18.743 19.000 -0.071 0.000 1.006 15 A HN 2.314 nan 8.150 nan 0.000 0.520 16 G N 0.865 109.689 108.800 0.039 0.000 2.179 16 G HA2 -0.380 3.580 3.960 0.000 0.000 0.257 16 G HA3 -0.380 3.580 3.960 0.000 0.000 0.257 16 G C 0.999 175.947 174.900 0.080 0.000 1.010 16 G CA 1.086 46.248 45.100 0.102 0.000 0.736 16 G HN 0.710 nan 8.290 nan 0.000 0.513 17 K N 0.574 120.977 120.400 0.005 0.000 2.009 17 K HA -0.133 4.187 4.320 0.000 0.000 0.210 17 K C 2.744 179.348 176.600 0.007 0.000 1.049 17 K CA 2.236 58.508 56.287 -0.024 0.000 0.929 17 K CB -0.442 32.015 32.500 -0.071 0.000 0.714 17 K HN 0.605 nan 8.250 nan 0.000 0.440 18 S N -0.004 115.707 115.700 0.018 0.000 2.370 18 S HA -0.140 4.331 4.470 0.000 0.000 0.226 18 S C 1.987 176.609 174.600 0.037 0.000 1.033 18 S CA 1.969 60.181 58.200 0.021 0.000 1.011 18 S CB -0.399 62.812 63.200 0.018 0.000 0.852 18 S HN 0.453 nan 8.310 nan 0.000 0.457 19 S N 1.593 117.339 115.700 0.077 0.000 2.368 19 S HA 0.058 4.528 4.470 0.000 0.000 0.225 19 S C 1.821 176.555 174.600 0.223 0.000 1.030 19 S CA 1.444 59.722 58.200 0.131 0.000 0.999 19 S CB -0.582 62.709 63.200 0.153 0.000 0.844 19 S HN 0.489 nan 8.310 nan 0.000 0.459 20 L N 0.865 122.194 121.223 0.177 0.000 2.083 20 L HA -0.080 4.260 4.340 0.000 0.000 0.209 20 L C 2.181 179.003 176.870 -0.081 0.000 1.083 20 L CA 1.126 55.954 54.840 -0.020 0.000 0.752 20 L CB -0.446 41.512 42.059 -0.169 0.000 0.899 20 L HN 0.312 nan 8.230 nan 0.000 0.433 21 I N -1.112 119.418 120.570 -0.067 0.000 2.286 21 I HA -0.235 3.935 4.170 0.000 0.000 0.245 21 I C 2.613 178.659 176.117 -0.118 0.000 1.104 21 I CA 0.793 62.014 61.300 -0.131 0.000 1.397 21 I CB -0.244 37.722 38.000 -0.057 0.000 1.072 21 I HN 0.335 nan 8.210 nan 0.000 0.417 22 Q N 0.669 120.443 119.800 -0.043 0.000 2.084 22 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 22 Q C 2.442 178.417 176.000 -0.041 0.000 0.978 22 Q CA 1.812 57.593 55.803 -0.038 0.000 0.844 22 Q CB -0.459 28.273 28.738 -0.009 0.000 0.898 22 Q HN 0.545 nan 8.270 nan 0.000 0.426 23 A N 0.684 123.506 122.820 0.004 0.000 1.933 23 A HA -0.164 4.156 4.320 0.000 0.000 0.218 23 A C 2.167 179.705 177.584 -0.077 0.000 1.175 23 A CA 1.187 53.233 52.037 0.015 0.000 0.628 23 A CB -0.618 18.469 19.000 0.146 0.000 0.814 23 A HN 0.313 nan 8.150 nan 0.000 0.444 24 L N -0.765 120.363 121.223 -0.157 0.000 1.994 24 L HA -0.132 4.208 4.340 0.000 0.000 0.208 24 L C 2.127 178.868 176.870 -0.216 0.000 1.071 24 L CA 1.610 56.301 54.840 -0.249 0.000 0.745 24 L CB -0.471 41.319 42.059 -0.448 0.000 0.892 24 L HN 0.285 nan 8.230 nan 0.000 0.431 25 L N -0.425 120.682 121.223 -0.194 0.000 2.191 25 L HA -0.206 4.134 4.340 0.000 0.000 0.212 25 L C 2.337 179.141 176.870 -0.108 0.000 1.103 25 L CA 1.527 56.280 54.840 -0.145 0.000 0.769 25 L CB -1.030 40.963 42.059 -0.111 0.000 0.908 25 L HN 0.248 nan 8.230 nan 0.000 0.438 26 K N -0.937 119.409 120.400 -0.089 0.000 2.365 26 K HA -0.029 4.292 4.320 0.000 0.000 0.199 26 K C 1.441 177.998 176.600 -0.072 0.000 1.045 26 K CA 1.438 57.684 56.287 -0.068 0.000 0.962 26 K CB -0.081 32.392 32.500 -0.046 0.000 0.759 26 K HN 0.517 nan 8.250 nan 0.000 0.469 27 T N -2.675 111.826 114.554 -0.087 0.000 3.040 27 T HA 0.157 4.508 4.350 0.000 0.000 0.266 27 T C 0.291 174.935 174.700 -0.094 0.000 1.005 27 T CA -0.498 61.554 62.100 -0.080 0.000 0.906 27 T CB 0.391 69.217 68.868 -0.070 0.000 1.082 27 T HN -0.095 nan 8.240 nan 0.000 0.531 28 Q N 1.958 121.686 119.800 -0.119 0.000 2.365 28 Q HA 0.474 4.814 4.340 0.000 0.000 0.269 28 Q C -2.948 172.939 176.000 -0.189 0.000 1.061 28 Q CA -2.288 53.434 55.803 -0.134 0.000 0.816 28 Q CB 2.232 30.896 28.738 -0.124 0.000 1.325 28 Q HN 0.180 nan 8.270 nan 0.000 0.446 29 P HA 0.088 nan 4.420 nan 0.000 0.272 29 P C 0.411 177.443 177.300 -0.448 0.000 1.223 29 P CA -0.171 62.617 63.100 -0.521 0.000 0.784 29 P CB 0.753 31.753 31.700 -1.166 0.000 0.923 30 L N 0.805 121.821 121.223 -0.346 0.000 2.362 30 L HA -0.161 4.179 4.340 0.000 0.000 0.219 30 L C 1.767 178.586 176.870 -0.085 0.000 1.134 30 L CA 1.228 55.974 54.840 -0.157 0.000 0.807 30 L CB -0.844 41.166 42.059 -0.081 0.000 0.927 30 L HN 0.518 nan 8.230 nan 0.000 0.447 31 Y N -2.876 117.435 120.300 0.019 0.000 2.529 31 Y HA 0.104 4.654 4.550 0.000 0.000 0.290 31 Y C 1.444 177.364 175.900 0.033 0.000 1.177 31 Y CA -0.307 57.807 58.100 0.023 0.000 1.305 31 Y CB -0.714 37.755 38.460 0.015 0.000 1.047 31 Y HN 0.064 nan 8.280 nan 0.000 0.522 32 D N -0.315 120.124 120.400 0.066 0.000 2.525 32 D HA 0.133 4.773 4.640 0.000 0.000 0.248 32 D C -0.013 176.356 176.300 0.116 0.000 1.000 32 D CA 0.984 55.061 54.000 0.129 0.000 0.923 32 D CB 0.377 41.224 40.800 0.077 0.000 1.101 32 D HN 0.153 nan 8.370 nan 0.000 0.493 33 T N 0.871 115.462 114.554 0.061 0.000 2.921 33 T HA 0.547 4.897 4.350 0.000 0.000 0.297 33 T C -0.723 174.035 174.700 0.096 0.000 1.013 33 T CA -0.598 61.583 62.100 0.135 0.000 0.990 33 T CB 2.732 71.638 68.868 0.062 0.000 1.023 33 T HN -0.194 nan 8.240 nan 0.000 0.447 34 Q N 0.939 120.841 119.800 0.170 0.000 2.456 34 Q HA 0.698 5.038 4.340 0.000 0.000 0.283 34 Q C -1.174 174.924 176.000 0.163 0.000 1.084 34 Q CA -0.885 54.980 55.803 0.104 0.000 0.801 34 Q CB 3.205 31.984 28.738 0.069 0.000 1.434 34 Q HN 0.488 nan 8.270 nan 0.000 0.419 35 V N 0.807 120.772 119.914 0.085 0.000 2.743 35 V HA 0.352 4.472 4.120 0.000 0.000 0.301 35 V C -0.103 176.027 176.094 0.061 0.000 1.057 35 V CA -0.006 62.356 62.300 0.102 0.000 1.006 35 V CB 1.872 33.715 31.823 0.032 0.000 1.024 35 V HN 0.847 nan 8.190 nan 0.000 0.473 36 S N 3.629 119.378 115.700 0.081 0.000 2.558 36 S HA 0.243 4.713 4.470 0.000 0.000 0.288 36 S C -0.446 174.168 174.600 0.023 0.000 1.318 36 S CA -0.304 57.941 58.200 0.075 0.000 1.056 36 S CB 0.480 63.739 63.200 0.098 0.000 0.853 36 S HN 0.687 nan 8.310 nan 0.000 0.505 37 V N 5.437 125.373 119.914 0.036 0.000 2.347 37 V HA 0.352 4.472 4.120 0.000 0.000 0.280 37 V C 0.167 176.341 176.094 0.133 0.000 1.021 37 V CA -0.529 61.718 62.300 -0.087 0.000 0.847 37 V CB 1.465 33.105 31.823 -0.305 0.000 0.990 37 V HN 0.940 nan 8.190 nan 0.000 0.444 38 S N 3.224 119.004 115.700 0.133 0.000 2.646 38 S HA 0.532 5.002 4.470 0.000 0.000 0.276 38 S C -0.441 174.467 174.600 0.514 0.000 1.222 38 S CA -0.517 57.923 58.200 0.400 0.000 1.014 38 S CB 0.730 64.210 63.200 0.466 0.000 0.991 38 S HN 0.766 nan 8.310 nan 0.000 0.533 39 H N 0.482 119.847 119.070 0.491 0.000 2.511 39 H HA 0.608 5.164 4.556 0.000 0.000 0.346 39 H C 0.421 175.951 175.328 0.337 0.000 1.128 39 H CA 0.413 56.740 56.048 0.465 0.000 1.342 39 H CB 1.248 31.315 29.762 0.508 0.000 1.470 39 H HN 0.494 nan 8.280 nan 0.000 0.546 40 T N -0.182 114.483 114.554 0.185 0.000 2.868 40 T HA 0.255 4.605 4.350 0.000 0.000 0.306 40 T C 0.810 175.417 174.700 -0.155 0.000 1.224 40 T CA -0.147 61.783 62.100 -0.282 0.000 1.012 40 T CB 0.903 69.295 68.868 -0.793 0.000 1.221 40 T HN 0.753 nan 8.240 nan 0.000 0.499 41 T N 0.031 114.329 114.554 -0.426 0.000 3.040 41 T HA 0.223 4.573 4.350 0.000 0.000 0.250 41 T C 0.876 175.468 174.700 -0.181 0.000 1.058 41 T CA -0.295 61.624 62.100 -0.302 0.000 0.988 41 T CB -0.205 68.168 68.868 -0.826 0.000 0.993 41 T HN 0.777 nan 8.240 nan 0.000 0.519 42 R N 1.274 121.620 120.500 -0.255 0.000 2.774 42 R HA 0.293 4.633 4.340 0.000 0.000 0.269 42 R C -0.259 176.070 176.300 0.048 0.000 1.068 42 R CA -0.636 55.412 56.100 -0.086 0.000 1.180 42 R CB 0.232 30.485 30.300 -0.079 0.000 1.077 42 R HN 0.071 nan 8.270 nan 0.000 0.513 43 Q N 1.202 121.008 119.800 0.011 0.000 2.327 43 Q HA 0.224 4.564 4.340 0.000 0.000 0.254 43 Q C -2.046 173.851 176.000 -0.170 0.000 0.952 43 Q CA -1.755 54.012 55.803 -0.060 0.000 0.884 43 Q CB 0.969 29.670 28.738 -0.062 0.000 1.224 43 Q HN 0.537 nan 8.270 nan 0.000 0.422 44 P HA 0.126 nan 4.420 nan 0.000 0.269 44 P C -0.362 176.745 177.300 -0.321 0.000 1.209 44 P CA 0.177 62.745 63.100 -0.888 0.000 0.776 44 P CB 0.745 31.677 31.700 -1.281 0.000 0.876 45 R N 2.772 123.176 120.500 -0.159 0.000 2.700 45 R HA 0.525 4.865 4.340 0.000 0.000 0.253 45 R C -2.233 174.011 176.300 -0.093 0.000 1.091 45 R CA -2.060 53.991 56.100 -0.082 0.000 1.104 45 R CB -0.292 29.999 30.300 -0.015 0.000 1.202 45 R HN 0.317 nan 8.270 nan 0.000 0.532 46 P HA -0.009 nan 4.420 nan 0.000 0.266 46 P C 0.443 177.699 177.300 -0.072 0.000 1.195 46 P CA 0.973 64.036 63.100 -0.061 0.000 0.768 46 P CB 0.564 32.239 31.700 -0.042 0.000 0.838 47 G N 1.573 110.336 108.800 -0.063 0.000 2.320 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 47 G C 0.086 174.902 174.900 -0.141 0.000 1.033 47 G CA -0.176 44.880 45.100 -0.072 0.000 0.620 47 G HN 0.581 nan 8.290 nan 0.000 0.517 48 E N 0.201 120.288 120.200 -0.189 0.000 2.373 48 E HA 0.467 4.817 4.350 0.000 0.000 0.267 48 E C -0.214 176.514 176.600 0.212 0.000 1.032 48 E CA -0.101 56.179 56.400 -0.200 0.000 0.889 48 E CB 1.876 31.611 29.700 0.059 0.000 0.984 48 E HN 0.193 nan 8.360 nan 0.000 0.425 49 V N 2.504 122.789 119.914 0.618 0.000 2.540 49 V HA 0.080 4.200 4.120 0.000 0.000 0.302 49 V C -0.324 176.055 176.094 0.474 0.000 1.035 49 V CA -0.859 61.705 62.300 0.441 0.000 0.873 49 V CB 1.351 33.347 31.823 0.289 0.000 0.992 49 V HN 0.678 nan 8.190 nan 0.000 0.428 50 H N 3.208 122.496 119.070 0.363 0.000 2.964 50 H HA 0.412 4.968 4.556 0.000 0.000 0.328 50 H C 1.239 176.558 175.328 -0.014 0.000 1.030 50 H CA 1.710 57.935 56.048 0.295 0.000 1.445 50 H CB 0.717 30.679 29.762 0.335 0.000 1.449 50 H HN 1.032 nan 8.280 nan 0.000 0.581 51 G N 3.237 111.509 108.800 -0.879 0.000 2.225 51 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 51 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 51 G C 1.045 175.515 174.900 -0.716 0.000 0.988 51 G CA 0.764 45.222 45.100 -1.070 0.000 0.625 51 G HN 0.675 nan 8.290 nan 0.000 0.527 52 E N -1.080 118.844 120.200 -0.459 0.000 2.192 52 E HA 0.118 4.468 4.350 0.000 0.000 0.196 52 E C 1.987 178.240 176.600 -0.580 0.000 0.922 52 E CA 0.188 56.321 56.400 -0.446 0.000 0.924 52 E CB 0.085 29.573 29.700 -0.355 0.000 0.911 52 E HN 0.550 nan 8.360 nan 0.000 0.478 53 H N -1.741 117.194 119.070 -0.225 0.000 2.431 53 H HA 0.153 4.709 4.556 0.000 0.000 0.295 53 H C 0.026 174.949 175.328 -0.676 0.000 1.038 53 H CA 0.853 56.726 56.048 -0.292 0.000 1.360 53 H CB 0.597 30.364 29.762 0.009 0.000 1.433 53 H HN 0.117 nan 8.280 nan 0.000 0.536 54 Y N -1.430 118.617 120.300 -0.421 0.000 2.677 54 Y HA 0.221 4.771 4.550 0.000 0.000 0.334 54 Y C -1.187 174.115 175.900 -0.997 0.000 1.196 54 Y CA -1.102 56.582 58.100 -0.693 0.000 1.059 54 Y CB 1.138 39.048 38.460 -0.916 0.000 1.315 54 Y HN -0.217 nan 8.280 nan 0.000 0.455 55 F N 2.290 121.945 119.950 -0.491 0.000 2.411 55 F HA 0.405 4.932 4.527 0.000 0.000 0.355 55 F C -0.651 174.978 175.800 -0.285 0.000 1.117 55 F CA -0.301 57.333 58.000 -0.610 0.000 1.139 55 F CB 0.329 38.696 39.000 -1.054 0.000 1.120 55 F HN 0.151 nan 8.300 nan 0.000 0.493 56 F N 4.048 124.332 119.950 0.555 0.000 2.371 56 F HA 0.502 5.030 4.527 0.000 0.000 0.363 56 F C 0.206 176.164 175.800 0.263 0.000 1.122 56 F CA -0.903 57.288 58.000 0.318 0.000 1.129 56 F CB 0.697 39.840 39.000 0.238 0.000 1.173 56 F HN 0.202 nan 8.300 nan 0.000 0.489 57 V N 0.653 120.808 119.914 0.402 0.000 3.158 57 V HA 0.712 4.833 4.120 0.000 0.000 0.315 57 V C -0.630 175.613 176.094 0.248 0.000 1.148 57 V CA -1.114 61.384 62.300 0.329 0.000 1.042 57 V CB 1.944 34.006 31.823 0.398 0.000 1.101 57 V HN 0.652 nan 8.190 nan 0.000 0.448 58 N N -0.988 117.841 118.700 0.214 0.000 2.478 58 N HA 0.352 5.092 4.740 0.000 0.000 0.275 58 N C 0.757 176.405 175.510 0.230 0.000 1.221 58 N CA -0.397 52.769 53.050 0.193 0.000 0.979 58 N CB 0.089 38.674 38.487 0.163 0.000 1.202 58 N HN 0.718 nan 8.380 nan 0.000 0.564 59 H N -1.080 118.069 119.070 0.133 0.000 2.421 59 H HA -0.087 4.469 4.556 0.000 0.000 0.298 59 H C 0.176 175.649 175.328 0.241 0.000 1.087 59 H CA 1.528 57.691 56.048 0.192 0.000 1.330 59 H CB 0.253 30.076 29.762 0.103 0.000 1.388 59 H HN 0.613 nan 8.280 nan 0.000 0.526 60 D N 0.654 121.219 120.400 0.275 0.000 2.103 60 D HA -0.093 4.547 4.640 0.000 0.000 0.199 60 D C 1.998 178.402 176.300 0.173 0.000 0.978 60 D CA 0.621 54.737 54.000 0.193 0.000 0.829 60 D CB -0.108 40.769 40.800 0.129 0.000 0.981 60 D HN 0.527 nan 8.370 nan 0.000 0.464 61 E N 0.216 120.522 120.200 0.177 0.000 2.070 61 E HA -0.191 4.159 4.350 0.000 0.000 0.197 61 E C 2.015 178.715 176.600 0.167 0.000 1.004 61 E CA 0.682 57.169 56.400 0.144 0.000 0.805 61 E CB -0.273 29.525 29.700 0.163 0.000 0.744 61 E HN 0.230 nan 8.360 nan 0.000 0.451 62 F N 1.614 121.638 119.950 0.123 0.000 2.102 62 F HA -0.194 4.334 4.527 0.000 0.000 0.298 62 F C 2.139 177.975 175.800 0.060 0.000 1.105 62 F CA 1.538 59.624 58.000 0.143 0.000 1.239 62 F CB 0.162 39.237 39.000 0.125 0.000 0.991 62 F HN -0.183 nan 8.300 nan 0.000 0.474 63 K N 0.160 120.735 120.400 0.291 0.000 2.148 63 K HA -0.143 4.177 4.320 0.000 0.000 0.204 63 K C 1.191 177.810 176.600 0.032 0.000 1.050 63 K CA 0.634 56.992 56.287 0.118 0.000 0.942 63 K CB -0.291 32.274 32.500 0.108 0.000 0.724 63 K HN 0.174 nan 8.250 nan 0.000 0.446 67 S N 2.642 118.289 115.700 -0.088 0.000 2.402 67 S HA -0.129 4.341 4.470 0.000 0.000 0.229 67 S C 1.667 176.221 174.600 -0.077 0.000 1.021 67 S CA 1.104 59.267 58.200 -0.061 0.000 0.974 67 S CB -0.436 62.739 63.200 -0.043 0.000 0.800 67 S HN 0.568 nan 8.310 nan 0.000 0.484 68 R N 0.765 121.194 120.500 -0.119 0.000 2.391 68 R HA 0.300 4.641 4.340 0.000 0.000 0.249 68 R C -0.173 176.042 176.300 -0.143 0.000 0.957 68 R CA 0.365 56.391 56.100 -0.124 0.000 1.093 68 R CB -0.721 29.494 30.300 -0.142 0.000 1.156 68 R HN 0.160 nan 8.270 nan 0.000 0.526 69 D N 0.543 120.868 120.400 -0.127 0.000 2.708 69 D HA -0.205 4.435 4.640 0.000 0.000 0.236 69 D C 0.674 176.862 176.300 -0.187 0.000 1.146 69 D CA 0.882 54.823 54.000 -0.099 0.000 0.662 69 D CB -0.799 39.967 40.800 -0.057 0.000 1.059 69 D HN 0.552 nan 8.370 nan 0.000 0.428 70 A N -0.698 121.898 122.820 -0.373 0.000 2.206 70 A HA 0.167 4.488 4.320 0.000 0.000 0.211 70 A C 0.625 177.788 177.584 -0.702 0.000 1.158 70 A CA 0.371 52.064 52.037 -0.574 0.000 0.761 70 A CB 0.058 18.573 19.000 -0.808 0.000 0.801 70 A HN 0.223 nan 8.150 nan 0.000 0.473 71 F N -1.089 118.747 119.950 -0.190 0.000 2.450 71 F HA 0.452 4.980 4.527 0.000 0.000 0.332 71 F C 1.022 176.804 175.800 -0.029 0.000 1.093 71 F CA -0.895 57.032 58.000 -0.122 0.000 1.003 71 F CB 1.396 40.349 39.000 -0.078 0.000 1.151 71 F HN -0.104 nan 8.300 nan 0.000 0.474 72 L N 0.649 121.996 121.223 0.207 0.000 2.179 72 L HA -0.016 4.324 4.340 0.000 0.000 0.208 72 L C -0.057 176.884 176.870 0.118 0.000 1.096 72 L CA 0.924 55.832 54.840 0.114 0.000 0.779 72 L CB -0.246 41.858 42.059 0.076 0.000 0.922 72 L HN 0.677 nan 8.230 nan 0.000 0.443 73 E N -1.124 119.177 120.200 0.168 0.000 2.407 73 E HA 0.415 4.766 4.350 0.000 0.000 0.279 73 E C -0.800 175.858 176.600 0.096 0.000 1.012 73 E CA -0.940 55.501 56.400 0.069 0.000 0.800 73 E CB 1.150 30.851 29.700 0.000 0.000 1.276 73 E HN 0.148 nan 8.360 nan 0.000 0.452 74 H N -0.497 118.535 119.070 -0.062 0.000 3.037 74 H HA 0.902 5.458 4.556 0.000 0.000 0.336 74 H C -1.729 173.563 175.328 -0.060 0.000 1.323 74 H CA -0.812 55.170 56.048 -0.111 0.000 1.159 74 H CB 0.948 30.553 29.762 -0.262 0.000 1.882 74 H HN 1.118 nan 8.280 nan 0.000 0.535 75 A N 1.227 124.068 122.820 0.035 0.000 2.610 75 A HA 0.432 4.752 4.320 0.000 0.000 0.291 75 A C -1.329 176.320 177.584 0.108 0.000 1.086 75 A CA -0.747 51.273 52.037 -0.029 0.000 0.677 75 A CB 2.313 21.256 19.000 -0.095 0.000 1.278 75 A HN 0.760 nan 8.150 nan 0.000 0.414 76 E N 0.696 120.960 120.200 0.107 0.000 2.166 76 E HA 0.613 4.963 4.350 0.000 0.000 0.275 76 E C -1.754 174.828 176.600 -0.029 0.000 0.941 76 E CA -0.439 56.072 56.400 0.185 0.000 0.784 76 E CB 1.603 31.485 29.700 0.303 0.000 1.115 76 E HN 0.426 nan 8.360 nan 0.000 0.399 77 V N 6.267 126.135 119.914 -0.076 0.000 2.488 77 V HA 0.253 4.373 4.120 0.000 0.000 0.293 77 V C -0.611 175.302 176.094 -0.301 0.000 1.027 77 V CA -0.621 61.444 62.300 -0.393 0.000 0.862 77 V CB 0.553 32.096 31.823 -0.466 0.000 1.008 77 V HN 0.885 nan 8.190 nan 0.000 0.428 78 F N 3.305 123.275 119.950 0.034 0.000 2.905 78 F HA -0.213 4.314 4.527 0.000 0.000 0.291 78 F C 1.576 177.376 175.800 -0.001 0.000 1.002 78 F CA 0.662 58.673 58.000 0.020 0.000 0.978 78 F CB -1.150 37.866 39.000 0.026 0.000 1.036 78 F HN 0.963 nan 8.300 nan 0.000 0.820 79 G N 0.422 109.266 108.800 0.075 0.000 2.283 79 G HA2 -0.329 3.631 3.960 0.000 0.000 0.280 79 G HA3 -0.329 3.631 3.960 0.000 0.000 0.280 79 G C -0.237 174.609 174.900 -0.091 0.000 1.029 79 G CA 0.459 45.548 45.100 -0.018 0.000 0.840 79 G HN 0.620 nan 8.290 nan 0.000 0.505 80 N N -1.237 117.346 118.700 -0.194 0.000 2.331 80 N HA 0.488 5.228 4.740 0.000 0.000 0.280 80 N C -1.258 173.876 175.510 -0.627 0.000 1.155 80 N CA -0.560 52.229 53.050 -0.435 0.000 0.822 80 N CB 1.383 39.730 38.487 -0.233 0.000 1.619 80 N HN 0.013 nan 8.380 nan 0.000 0.476 81 Y N 0.858 120.703 120.300 -0.757 0.000 2.352 81 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 81 Y C -0.363 174.940 175.900 -0.996 0.000 1.166 81 Y CA -0.251 57.287 58.100 -0.936 0.000 1.182 81 Y CB 0.734 38.135 38.460 -1.764 0.000 1.216 81 Y HN 0.360 nan 8.280 nan 0.000 0.474 82 Y N -0.033 120.129 120.300 -0.230 0.000 2.477 82 Y HA 0.740 5.290 4.550 0.000 0.000 0.347 82 Y C 0.346 176.336 175.900 0.151 0.000 0.981 82 Y CA -1.171 56.939 58.100 0.016 0.000 1.033 82 Y CB 2.625 41.098 38.460 0.022 0.000 1.245 82 Y HN 0.718 nan 8.280 nan 0.000 0.455 83 G N 0.158 109.172 108.800 0.356 0.000 2.646 83 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 83 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 83 G C -1.690 173.374 174.900 0.273 0.000 1.445 83 G CA -0.917 44.216 45.100 0.055 0.000 0.814 83 G HN 0.341 nan 8.290 nan 0.000 0.495 84 T N 0.814 115.558 114.554 0.317 0.000 2.772 84 T HA 0.501 4.851 4.350 0.000 0.000 0.288 84 T C 0.452 175.403 174.700 0.419 0.000 0.994 84 T CA -0.166 62.155 62.100 0.368 0.000 0.951 84 T CB 1.219 70.225 68.868 0.229 0.000 0.933 84 T HN 0.717 nan 8.240 nan 0.000 0.447 85 S N 2.820 118.718 115.700 0.330 0.000 2.516 85 S HA 0.118 4.588 4.470 0.000 0.000 0.282 85 S C 1.590 176.164 174.600 -0.042 0.000 1.286 85 S CA -0.497 57.679 58.200 -0.041 0.000 1.066 85 S CB 0.444 63.544 63.200 -0.167 0.000 0.884 85 S HN 0.765 nan 8.310 nan 0.000 0.491 86 R N 3.598 124.024 120.500 -0.123 0.000 2.073 86 R HA -0.113 4.228 4.340 0.000 0.000 0.234 86 R C 2.066 178.322 176.300 -0.073 0.000 1.134 86 R CA 2.171 58.229 56.100 -0.070 0.000 0.952 86 R CB -0.321 29.923 30.300 -0.093 0.000 0.850 86 R HN 0.874 nan 8.270 nan 0.000 0.433 87 E N -0.380 119.740 120.200 -0.133 0.000 2.058 87 E HA -0.229 4.121 4.350 0.000 0.000 0.194 87 E C 1.922 178.483 176.600 -0.065 0.000 0.997 87 E CA 1.344 57.679 56.400 -0.109 0.000 0.801 87 E CB -0.147 29.460 29.700 -0.156 0.000 0.746 87 E HN 0.507 nan 8.360 nan 0.000 0.450 88 A N 1.166 123.945 122.820 -0.069 0.000 1.908 88 A HA -0.206 4.114 4.320 0.000 0.000 0.218 88 A C 2.099 179.725 177.584 0.070 0.000 1.181 88 A CA 1.217 53.263 52.037 0.015 0.000 0.627 88 A CB -0.479 18.572 19.000 0.085 0.000 0.818 88 A HN 0.181 nan 8.150 nan 0.000 0.445 89 I N 0.081 120.689 120.570 0.063 0.000 2.202 89 I HA -0.195 3.975 4.170 0.000 0.000 0.242 89 I C 2.343 178.487 176.117 0.045 0.000 1.091 89 I CA 1.559 62.897 61.300 0.065 0.000 1.368 89 I CB -1.566 36.468 38.000 0.057 0.000 1.058 89 I HN 0.481 nan 8.210 nan 0.000 0.410 90 E N 0.146 120.361 120.200 0.025 0.000 2.150 90 E HA -0.226 4.124 4.350 0.000 0.000 0.193 90 E C 2.148 178.756 176.600 0.014 0.000 0.985 90 E CA 0.786 57.196 56.400 0.016 0.000 0.814 90 E CB -0.079 29.619 29.700 -0.004 0.000 0.752 90 E HN 0.556 nan 8.360 nan 0.000 0.466 91 Q N 0.241 120.050 119.800 0.014 0.000 2.084 91 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 91 Q C 2.307 178.327 176.000 0.034 0.000 0.978 91 Q CA 1.225 57.040 55.803 0.019 0.000 0.844 91 Q CB 0.123 28.875 28.738 0.023 0.000 0.898 91 Q HN 0.135 nan 8.270 nan 0.000 0.426 92 V N 0.818 120.761 119.914 0.048 0.000 2.323 92 V HA -0.241 3.880 4.120 0.000 0.000 0.244 92 V C 2.149 178.272 176.094 0.049 0.000 1.041 92 V CA 1.430 63.763 62.300 0.056 0.000 1.025 92 V CB -0.486 31.378 31.823 0.068 0.000 0.656 92 V HN 0.356 nan 8.190 nan 0.000 0.451 93 L N 0.467 121.715 121.223 0.043 0.000 2.079 93 L HA -0.174 4.166 4.340 0.000 0.000 0.210 93 L C 2.613 179.499 176.870 0.026 0.000 1.081 93 L CA 1.578 56.440 54.840 0.036 0.000 0.752 93 L CB -0.810 41.270 42.059 0.034 0.000 0.896 93 L HN 0.374 nan 8.230 nan 0.000 0.433 94 A N -0.223 122.607 122.820 0.018 0.000 2.172 94 A HA -0.145 4.175 4.320 0.000 0.000 0.216 94 A C 2.185 179.778 177.584 0.014 0.000 1.154 94 A CA 1.728 53.770 52.037 0.007 0.000 0.701 94 A CB -0.756 18.244 19.000 0.000 0.000 0.789 94 A HN 0.535 nan 8.150 nan 0.000 0.465 95 T N -4.949 109.622 114.554 0.028 0.000 3.107 95 T HA 0.408 4.758 4.350 0.000 0.000 0.249 95 T C 1.306 176.030 174.700 0.041 0.000 1.096 95 T CA 1.006 63.126 62.100 0.034 0.000 1.012 95 T CB 0.026 68.921 68.868 0.046 0.000 0.977 95 T HN 1.590 nan 8.240 nan 0.000 0.527 96 G N 0.600 109.424 108.800 0.040 0.000 2.157 96 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 96 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 96 G C -0.003 174.944 174.900 0.078 0.000 0.979 96 G CA -0.056 45.073 45.100 0.048 0.000 0.650 96 G HN 0.682 nan 8.290 nan 0.000 0.529 97 V N 1.352 121.318 119.914 0.086 0.000 2.509 97 V HA 0.424 4.544 4.120 0.000 0.000 0.284 97 V C 0.231 176.392 176.094 0.112 0.000 1.047 97 V CA -0.763 61.603 62.300 0.111 0.000 0.952 97 V CB 1.593 33.478 31.823 0.104 0.000 0.988 97 V HN 0.245 nan 8.190 nan 0.000 0.469 98 D N 2.819 123.314 120.400 0.158 0.000 2.304 98 D HA 0.412 5.052 4.640 0.000 0.000 0.250 98 D C -0.392 176.005 176.300 0.163 0.000 1.107 98 D CA 0.103 54.210 54.000 0.178 0.000 0.885 98 D CB 1.872 42.872 40.800 0.333 0.000 1.192 98 D HN 0.229 nan 8.370 nan 0.000 0.436 99 V N 2.931 122.862 119.914 0.028 0.000 2.555 99 V HA 0.384 4.504 4.120 0.000 0.000 0.302 99 V C -0.551 175.449 176.094 -0.158 0.000 1.038 99 V CA -0.777 61.548 62.300 0.042 0.000 0.887 99 V CB 1.337 33.180 31.823 0.033 0.000 0.991 99 V HN 0.312 nan 8.190 nan 0.000 0.434 100 F N 5.128 125.150 119.950 0.120 0.000 2.411 100 F HA 0.602 5.129 4.527 0.000 0.000 0.352 100 F C -0.215 175.636 175.800 0.084 0.000 1.123 100 F CA -0.749 57.322 58.000 0.118 0.000 1.044 100 F CB 1.715 40.743 39.000 0.046 0.000 1.135 100 F HN 0.242 nan 8.300 nan 0.000 0.461 101 L N 5.161 126.465 121.223 0.135 0.000 2.324 101 L HA 0.412 4.753 4.340 0.000 0.000 0.274 101 L C -0.698 176.247 176.870 0.125 0.000 1.012 101 L CA -0.667 54.241 54.840 0.113 0.000 0.859 101 L CB 0.370 42.474 42.059 0.075 0.000 1.224 101 L HN 0.460 nan 8.230 nan 0.000 0.429 102 D N 4.746 125.216 120.400 0.116 0.000 2.343 102 D HA 0.388 5.028 4.640 0.000 0.000 0.255 102 D C -0.770 175.575 176.300 0.076 0.000 1.187 102 D CA 0.286 54.342 54.000 0.095 0.000 0.875 102 D CB 0.750 41.592 40.800 0.071 0.000 1.136 102 D HN 0.550 nan 8.370 nan 0.000 0.469 103 I N 2.780 123.399 120.570 0.082 0.000 2.984 103 I HA 0.197 4.368 4.170 0.000 0.000 0.303 103 I C -0.866 175.294 176.117 0.072 0.000 1.381 103 I CA -0.850 60.486 61.300 0.059 0.000 0.988 103 I CB 1.924 39.962 38.000 0.062 0.000 1.307 103 I HN 0.378 nan 8.210 nan 0.000 0.460 104 D N 4.263 124.668 120.400 0.008 0.000 2.414 104 D HA -0.026 4.614 4.640 0.000 0.000 0.251 104 D C 1.111 177.436 176.300 0.042 0.000 1.252 104 D CA -0.232 53.774 54.000 0.010 0.000 0.999 104 D CB 0.385 41.099 40.800 -0.143 0.000 1.093 104 D HN 0.817 nan 8.370 nan 0.000 0.515 105 W N -0.054 121.341 121.300 0.158 0.000 2.465 105 W HA -0.127 4.533 4.660 0.000 0.000 0.268 105 W C 1.443 177.949 176.519 -0.022 0.000 1.242 105 W CA 0.605 58.046 57.345 0.160 0.000 1.248 105 W CB -0.827 28.686 29.460 0.089 0.000 1.118 105 W HN 0.402 nan 8.180 nan 0.000 0.587 106 Q N 1.778 120.920 119.800 -1.096 0.000 2.020 106 Q HA 0.027 4.367 4.340 0.000 0.000 0.198 106 Q C 2.624 178.378 176.000 -0.410 0.000 0.974 106 Q CA 3.071 58.265 55.803 -1.016 0.000 0.829 106 Q CB -1.143 26.917 28.738 -1.130 0.000 0.894 106 Q HN 0.196 nan 8.270 nan 0.000 0.433 107 G N -0.016 108.599 108.800 -0.308 0.000 2.432 107 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 107 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 107 G C 1.472 176.326 174.900 -0.078 0.000 1.135 107 G CA 0.904 45.908 45.100 -0.159 0.000 0.767 107 G HN 0.525 nan 8.290 nan 0.000 0.550 108 A N 0.515 123.317 122.820 -0.030 0.000 1.902 108 A HA -0.097 4.223 4.320 0.000 0.000 0.217 108 A C 2.319 179.872 177.584 -0.051 0.000 1.181 108 A CA 1.878 53.921 52.037 0.010 0.000 0.623 108 A CB -0.422 18.661 19.000 0.137 0.000 0.818 108 A HN 0.446 nan 8.150 nan 0.000 0.443 109 Q N -0.783 118.995 119.800 -0.036 0.000 2.124 109 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 109 Q C 2.303 178.273 176.000 -0.050 0.000 0.977 109 Q CA 1.644 57.428 55.803 -0.032 0.000 0.850 109 Q CB -0.184 28.576 28.738 0.036 0.000 0.901 109 Q HN 0.784 nan 8.270 nan 0.000 0.429 110 Q N 0.322 120.082 119.800 -0.067 0.000 2.046 110 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 110 Q C 2.105 178.082 176.000 -0.037 0.000 0.975 110 Q CA 1.108 56.878 55.803 -0.055 0.000 0.836 110 Q CB -0.078 28.616 28.738 -0.074 0.000 0.896 110 Q HN 0.389 nan 8.270 nan 0.000 0.428 111 I N 0.491 121.037 120.570 -0.039 0.000 2.163 111 I HA -0.326 3.844 4.170 0.000 0.000 0.243 111 I C 2.400 178.475 176.117 -0.070 0.000 1.085 111 I CA 1.307 62.583 61.300 -0.040 0.000 1.347 111 I CB -0.284 37.694 38.000 -0.036 0.000 1.044 111 I HN 0.145 nan 8.210 nan 0.000 0.408 112 R N 0.340 120.789 120.500 -0.086 0.000 2.127 112 R HA -0.221 4.119 4.340 0.000 0.000 0.238 112 R C 2.273 178.530 176.300 -0.073 0.000 1.134 112 R CA 1.424 57.462 56.100 -0.104 0.000 0.975 112 R CB -0.347 29.887 30.300 -0.112 0.000 0.865 112 R HN 0.546 nan 8.270 nan 0.000 0.447 113 Q N 0.336 120.107 119.800 -0.049 0.000 2.167 113 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 113 Q C 0.332 176.322 176.000 -0.018 0.000 0.970 113 Q CA 1.168 56.953 55.803 -0.029 0.000 0.855 113 Q CB 0.199 28.924 28.738 -0.021 0.000 0.911 113 Q HN 0.259 nan 8.270 nan 0.000 0.438 117 H N 0.278 119.314 119.070 -0.056 0.000 2.551 117 H HA 0.576 5.132 4.556 0.000 0.000 0.266 117 H C 0.683 175.954 175.328 -0.095 0.000 0.977 117 H CA 0.533 56.542 56.048 -0.066 0.000 1.163 117 H CB -0.575 29.150 29.762 -0.062 0.000 1.381 117 H HN 0.196 nan 8.280 nan 0.000 0.581 118 A N 2.623 125.074 122.820 -0.615 0.000 2.477 118 A HA 0.273 4.593 4.320 0.000 0.000 0.246 118 A C 0.463 177.900 177.584 -0.246 0.000 1.078 118 A CA -0.411 51.375 52.037 -0.418 0.000 0.770 118 A CB 0.518 19.307 19.000 -0.352 0.000 1.011 118 A HN 0.262 nan 8.150 nan 0.000 0.494 119 R N 1.046 121.394 120.500 -0.253 0.000 2.536 119 R HA 0.576 4.916 4.340 0.000 0.000 0.279 119 R C -0.138 176.205 176.300 0.072 0.000 1.001 119 R CA -0.040 56.016 56.100 -0.073 0.000 1.027 119 R CB 1.527 31.779 30.300 -0.080 0.000 1.096 119 R HN 0.915 nan 8.270 nan 0.000 0.502 120 S N 1.277 117.107 115.700 0.217 0.000 2.536 120 S HA 0.670 5.141 4.470 0.000 0.000 0.287 120 S C -0.249 174.696 174.600 0.575 0.000 1.101 120 S CA -0.856 57.543 58.200 0.332 0.000 0.950 120 S CB 1.502 64.774 63.200 0.119 0.000 1.056 120 S HN 0.467 nan 8.310 nan 0.000 0.481 121 I N 2.503 123.424 120.570 0.585 0.000 2.498 121 I HA 0.502 4.672 4.170 0.000 0.000 0.290 121 I C -1.344 174.970 176.117 0.328 0.000 1.032 121 I CA -0.659 60.928 61.300 0.479 0.000 1.073 121 I CB 1.878 40.061 38.000 0.305 0.000 1.251 121 I HN 0.703 nan 8.210 nan 0.000 0.426 122 F N 6.953 126.941 119.950 0.063 0.000 2.480 122 F HA 0.670 5.198 4.527 0.000 0.000 0.329 122 F C -0.578 175.190 175.800 -0.054 0.000 1.091 122 F CA -0.548 57.317 58.000 -0.224 0.000 0.972 122 F CB 1.251 40.009 39.000 -0.403 0.000 1.150 122 F HN 0.150 nan 8.300 nan 0.000 0.467 123 I N 6.571 126.872 120.570 -0.449 0.000 2.465 123 I HA 0.389 4.559 4.170 0.000 0.000 0.291 123 I C -1.010 175.018 176.117 -0.148 0.000 1.014 123 I CA -0.640 60.552 61.300 -0.180 0.000 1.093 123 I CB 1.805 39.693 38.000 -0.186 0.000 1.267 123 I HN 0.391 nan 8.210 nan 0.000 0.431 124 L N 6.909 128.144 121.223 0.020 0.000 2.319 124 L HA 0.647 4.987 4.340 0.000 0.000 0.267 124 L C -2.322 174.557 176.870 0.015 0.000 1.011 124 L CA -1.804 53.071 54.840 0.058 0.000 0.818 124 L CB 2.435 44.545 42.059 0.086 0.000 1.316 124 L HN 0.303 nan 8.230 nan 0.000 0.432 125 P HA 0.237 nan 4.420 nan 0.000 0.278 125 P C -2.499 174.805 177.300 0.007 0.000 1.266 125 P CA -1.473 61.635 63.100 0.013 0.000 0.807 125 P CB 0.772 32.482 31.700 0.017 0.000 1.094 126 P HA 0.048 nan 4.420 nan 0.000 0.261 126 P C -0.035 177.263 177.300 -0.004 0.000 1.268 126 P CA 0.454 63.554 63.100 0.001 0.000 0.833 126 P CB 0.411 32.114 31.700 0.005 0.000 1.231 127 S N -2.048 113.651 115.700 -0.002 0.000 2.627 127 S HA 0.339 4.809 4.470 0.000 0.000 0.268 127 S C 0.528 175.126 174.600 -0.002 0.000 1.130 127 S CA -0.669 57.528 58.200 -0.005 0.000 0.819 127 S CB 1.601 64.799 63.200 -0.003 0.000 1.100 127 S HN -0.221 nan 8.310 nan 0.000 0.465 128 K N 0.694 121.092 120.400 -0.004 0.000 2.097 128 K HA 0.242 4.562 4.320 0.000 0.000 0.205 128 K C 1.695 178.297 176.600 0.003 0.000 1.050 128 K CA 1.818 58.105 56.287 -0.000 0.000 0.938 128 K CB -0.656 31.842 32.500 -0.003 0.000 0.718 128 K HN 0.680 nan 8.250 nan 0.000 0.442 129 I N 0.418 120.990 120.570 0.002 0.000 2.252 129 I HA -0.202 3.968 4.170 0.000 0.000 0.245 129 I C 2.216 178.336 176.117 0.005 0.000 1.102 129 I CA 1.395 62.697 61.300 0.003 0.000 1.385 129 I CB -0.235 37.766 38.000 0.002 0.000 1.064 129 I HN 0.286 nan 8.210 nan 0.000 0.414 130 E N 1.290 121.494 120.200 0.006 0.000 2.106 130 E HA -0.231 4.119 4.350 0.000 0.000 0.192 130 E C 1.992 178.599 176.600 0.011 0.000 0.984 130 E CA 1.038 57.443 56.400 0.008 0.000 0.806 130 E CB -0.235 29.471 29.700 0.010 0.000 0.750 130 E HN 0.312 nan 8.360 nan 0.000 0.458 131 L N 1.026 122.256 121.223 0.012 0.000 2.017 131 L HA -0.131 4.209 4.340 0.000 0.000 0.208 131 L C 1.883 178.763 176.870 0.016 0.000 1.073 131 L CA 2.667 57.517 54.840 0.016 0.000 0.745 131 L CB -1.023 41.047 42.059 0.019 0.000 0.894 131 L HN 0.266 nan 8.230 nan 0.000 0.432 132 D N -0.905 119.503 120.400 0.013 0.000 2.097 132 D HA -0.272 4.369 4.640 0.000 0.000 0.195 132 D C 2.382 178.689 176.300 0.010 0.000 0.989 132 D CA 1.442 55.449 54.000 0.012 0.000 0.827 132 D CB -0.171 40.635 40.800 0.010 0.000 0.966 132 D HN 0.325 nan 8.370 nan 0.000 0.456 133 R N -0.169 120.336 120.500 0.008 0.000 2.091 133 R HA -0.092 4.249 4.340 0.000 0.000 0.238 133 R C 2.419 178.722 176.300 0.006 0.000 1.136 133 R CA 1.324 57.427 56.100 0.006 0.000 0.959 133 R CB -0.018 30.285 30.300 0.004 0.000 0.856 133 R HN 0.184 nan 8.270 nan 0.000 0.437 134 R N 0.029 120.534 120.500 0.008 0.000 2.092 134 R HA -0.052 4.288 4.340 0.000 0.000 0.231 134 R C 2.330 178.636 176.300 0.009 0.000 1.119 134 R CA 1.113 57.218 56.100 0.008 0.000 0.970 134 R CB -0.215 30.093 30.300 0.013 0.000 0.864 134 R HN 0.268 nan 8.270 nan 0.000 0.440 135 L N 0.133 121.364 121.223 0.013 0.000 2.201 135 L HA -0.104 4.236 4.340 0.000 0.000 0.212 135 L C 2.199 179.077 176.870 0.012 0.000 1.105 135 L CA 1.136 55.986 54.840 0.016 0.000 0.775 135 L CB -0.242 41.830 42.059 0.021 0.000 0.913 135 L HN 0.118 nan 8.230 nan 0.000 0.440 136 R N -0.000 120.505 120.500 0.009 0.000 2.280 136 R HA 0.017 4.357 4.340 0.000 0.000 0.207 136 R C 1.569 177.870 176.300 0.002 0.000 1.043 136 R CA 0.434 56.538 56.100 0.006 0.000 1.006 136 R CB -0.312 29.990 30.300 0.004 0.000 0.885 136 R HN 0.463 nan 8.270 nan 0.000 0.467 137 G N 1.709 110.510 108.800 0.001 0.000 2.672 137 G HA2 -0.408 3.552 3.960 0.000 0.000 0.324 137 G HA3 -0.408 3.552 3.960 0.000 0.000 0.324 137 G C 0.671 175.567 174.900 -0.006 0.000 1.286 137 G CA 0.594 45.692 45.100 -0.003 0.000 1.004 137 G HN 0.256 nan 8.290 nan 0.000 0.548 138 R N 2.344 122.840 120.500 -0.007 0.000 2.293 138 R HA 0.082 4.422 4.340 0.000 0.000 0.219 138 R C 2.235 178.532 176.300 -0.006 0.000 1.091 138 R CA 1.729 57.824 56.100 -0.008 0.000 1.004 138 R CB -0.968 29.327 30.300 -0.009 0.000 0.865 138 R HN 2.124 nan 8.270 nan 0.000 0.469 139 G N 0.520 109.318 108.800 -0.004 0.000 2.141 139 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 139 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 139 G C 0.615 175.514 174.900 -0.002 0.000 0.984 139 G CA 0.372 45.470 45.100 -0.003 0.000 0.660 139 G HN 0.336 nan 8.290 nan 0.000 0.525 140 Q N 0.336 120.135 119.800 -0.003 0.000 2.282 140 Q HA 0.241 4.581 4.340 0.000 0.000 0.206 140 Q C 0.678 176.677 176.000 -0.002 0.000 0.878 140 Q CA 0.115 55.916 55.803 -0.003 0.000 0.944 140 Q CB 0.431 29.166 28.738 -0.005 0.000 1.100 140 Q HN 0.628 nan 8.270 nan 0.000 0.509 141 D N -0.317 120.083 120.400 0.000 0.000 2.294 141 D HA 0.159 4.799 4.640 0.000 0.000 0.250 141 D C -0.021 176.281 176.300 0.003 0.000 1.058 141 D CA -0.018 53.983 54.000 0.001 0.000 0.950 141 D CB 1.390 42.192 40.800 0.004 0.000 1.158 141 D HN 0.153 nan 8.370 nan 0.000 0.453 142 S N 0.637 116.339 115.700 0.003 0.000 2.600 142 S HA 0.055 4.525 4.470 0.000 0.000 0.265 142 S C 1.100 175.704 174.600 0.007 0.000 1.325 142 S CA -0.569 57.634 58.200 0.004 0.000 1.002 142 S CB 1.414 64.616 63.200 0.004 0.000 0.921 142 S HN 0.319 nan 8.310 nan 0.000 0.554 143 E N 1.405 121.609 120.200 0.007 0.000 2.118 143 E HA -0.166 4.184 4.350 0.000 0.000 0.195 143 E C 1.803 178.410 176.600 0.011 0.000 0.992 143 E CA 1.606 58.011 56.400 0.008 0.000 0.804 143 E CB -0.414 29.290 29.700 0.007 0.000 0.741 143 E HN 0.811 nan 8.360 nan 0.000 0.458 144 E N 0.128 120.335 120.200 0.011 0.000 2.106 144 E HA -0.085 4.265 4.350 0.000 0.000 0.192 144 E C 2.198 178.808 176.600 0.017 0.000 0.984 144 E CA 0.536 56.945 56.400 0.014 0.000 0.806 144 E CB -0.138 29.570 29.700 0.013 0.000 0.750 144 E HN -0.000 nan 8.360 nan 0.000 0.458 145 V N 1.038 120.961 119.914 0.015 0.000 2.358 145 V HA -0.221 3.900 4.120 0.000 0.000 0.246 145 V C 1.971 178.078 176.094 0.021 0.000 1.047 145 V CA 1.113 63.423 62.300 0.018 0.000 1.035 145 V CB -0.320 31.511 31.823 0.013 0.000 0.658 145 V HN 0.293 nan 8.190 nan 0.000 0.452 146 I N 0.684 121.265 120.570 0.017 0.000 2.286 146 I HA -0.195 3.975 4.170 0.000 0.000 0.248 146 I C 2.656 178.787 176.117 0.023 0.000 1.115 146 I CA 1.896 63.207 61.300 0.019 0.000 1.392 146 I CB -1.659 36.350 38.000 0.015 0.000 1.065 146 I HN 0.303 nan 8.210 nan 0.000 0.418 147 A N 0.390 123.222 122.820 0.021 0.000 1.930 147 A HA -0.169 4.151 4.320 0.000 0.000 0.217 147 A C 2.240 179.842 177.584 0.030 0.000 1.175 147 A CA 1.272 53.323 52.037 0.023 0.000 0.627 147 A CB -0.290 18.722 19.000 0.020 0.000 0.815 147 A HN 0.189 nan 8.150 nan 0.000 0.443 148 K N 0.298 120.717 120.400 0.033 0.000 2.057 148 K HA 0.010 4.330 4.320 0.000 0.000 0.206 148 K C 1.192 177.821 176.600 0.049 0.000 1.050 148 K CA 0.538 56.850 56.287 0.041 0.000 0.935 148 K CB -0.400 32.125 32.500 0.042 0.000 0.715 148 K HN 0.497 nan 8.250 nan 0.000 0.439 152 Q N 0.528 120.378 119.800 0.084 0.000 2.079 152 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 152 Q C 2.072 178.149 176.000 0.129 0.000 0.974 152 Q CA 1.974 57.845 55.803 0.113 0.000 0.840 152 Q CB -0.197 28.606 28.738 0.107 0.000 0.898 152 Q HN 0.780 nan 8.270 nan 0.000 0.430 153 A N 0.103 122.985 122.820 0.104 0.000 1.902 153 A HA -0.125 4.195 4.320 0.000 0.000 0.217 153 A C 2.195 179.850 177.584 0.118 0.000 1.181 153 A CA 1.474 53.578 52.037 0.113 0.000 0.623 153 A CB -0.729 18.318 19.000 0.078 0.000 0.818 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 V N -0.304 119.659 119.914 0.082 0.000 2.490 154 V HA -0.218 3.902 4.120 0.000 0.000 0.250 154 V C 2.966 179.091 176.094 0.051 0.000 1.061 154 V CA 1.820 64.153 62.300 0.056 0.000 1.064 154 V CB -0.925 30.916 31.823 0.030 0.000 0.670 154 V HN 0.621 nan 8.190 nan 0.000 0.461 155 A N -0.505 122.364 122.820 0.083 0.000 1.929 155 A HA -0.090 4.230 4.320 0.000 0.000 0.216 155 A C 1.494 179.152 177.584 0.124 0.000 1.176 155 A CA 0.891 52.973 52.037 0.074 0.000 0.628 155 A CB -0.213 18.871 19.000 0.140 0.000 0.816 155 A HN 0.555 nan 8.150 nan 0.000 0.444 159 H N 1.392 120.286 119.070 -0.292 0.000 2.517 159 H HA 0.256 4.812 4.556 0.000 0.000 0.282 159 H C 1.552 176.656 175.328 -0.372 0.000 1.023 159 H CA 0.617 56.462 56.048 -0.340 0.000 1.169 159 H CB -0.169 29.406 29.762 -0.313 0.000 1.454 159 H HN 0.798 nan 8.280 nan 0.000 0.556 160 Y N 0.106 120.059 120.300 -0.577 0.000 2.256 160 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 160 Y C 2.301 178.084 175.900 -0.195 0.000 1.155 160 Y CA 0.941 58.543 58.100 -0.829 0.000 1.203 160 Y CB -0.421 37.573 38.460 -0.777 0.000 0.980 160 Y HN 0.042 nan 8.280 nan 0.000 0.530 161 A N 0.844 122.903 122.820 -1.269 0.000 2.216 161 A HA -0.087 4.233 4.320 0.000 0.000 0.214 161 A C 1.760 179.201 177.584 -0.239 0.000 1.160 161 A CA 1.048 52.644 52.037 -0.735 0.000 0.725 161 A CB -0.722 17.814 19.000 -0.773 0.000 0.784 161 A HN 0.673 nan 8.150 nan 0.000 0.472 162 E N -1.475 118.665 120.200 -0.101 0.000 2.511 162 E HA 0.008 4.358 4.350 0.000 0.000 0.196 162 E C -0.630 175.891 176.600 -0.132 0.000 1.066 162 E CA 0.078 56.425 56.400 -0.087 0.000 0.871 162 E CB -0.015 29.634 29.700 -0.084 0.000 0.863 162 E HN 0.750 nan 8.360 nan 0.000 0.520 163 Y N -0.112 120.180 120.300 -0.013 0.000 2.568 163 Y HA 0.131 4.681 4.550 0.000 0.000 0.327 163 Y C 1.229 177.155 175.900 0.043 0.000 1.163 163 Y CA -1.036 57.117 58.100 0.089 0.000 1.219 163 Y CB 0.903 39.503 38.460 0.234 0.000 1.308 163 Y HN -0.174 nan 8.280 nan 0.000 0.503 164 D N -0.329 120.177 120.400 0.177 0.000 2.240 164 D HA -0.028 4.612 4.640 0.000 0.000 0.206 164 D C -0.630 175.555 176.300 -0.190 0.000 0.963 164 D CA 1.381 55.338 54.000 -0.072 0.000 0.863 164 D CB 0.265 40.971 40.800 -0.157 0.000 0.973 164 D HN 0.372 nan 8.370 nan 0.000 0.501 165 Y N -0.555 119.885 120.300 0.233 0.000 2.553 165 Y HA 0.468 5.019 4.550 0.000 0.000 0.347 165 Y C -0.698 175.339 175.900 0.229 0.000 1.019 165 Y CA -1.238 56.980 58.100 0.197 0.000 1.032 165 Y CB 2.127 40.695 38.460 0.180 0.000 1.284 165 Y HN -0.289 nan 8.280 nan 0.000 0.466 166 L N 3.468 124.903 121.223 0.353 0.000 2.381 166 L HA 0.686 5.026 4.340 0.000 0.000 0.274 166 L C -1.562 175.419 176.870 0.186 0.000 0.988 166 L CA -0.532 54.472 54.840 0.274 0.000 0.824 166 L CB 1.242 43.438 42.059 0.229 0.000 1.263 166 L HN 0.561 nan 8.230 nan 0.000 0.410 167 I N 5.098 125.747 120.570 0.132 0.000 2.474 167 I HA 0.444 4.614 4.170 0.000 0.000 0.294 167 I C -0.800 175.339 176.117 0.036 0.000 1.005 167 I CA -0.979 60.354 61.300 0.056 0.000 1.113 167 I CB 2.159 40.161 38.000 0.004 0.000 1.289 167 I HN 0.228 nan 8.210 nan 0.000 0.436 168 V N 5.247 125.172 119.914 0.019 0.000 2.318 168 V HA 0.204 4.324 4.120 0.000 0.000 0.271 168 V C 0.111 176.199 176.094 -0.010 0.000 1.030 168 V CA -0.620 61.685 62.300 0.009 0.000 0.844 168 V CB 1.135 32.962 31.823 0.007 0.000 1.015 168 V HN 0.623 nan 8.190 nan 0.000 0.460 169 N N 3.972 122.663 118.700 -0.016 0.000 2.663 169 N HA 0.080 4.820 4.740 0.000 0.000 0.250 169 N C 0.410 175.924 175.510 0.007 0.000 1.129 169 N CA 0.108 53.144 53.050 -0.024 0.000 0.995 169 N CB 0.735 39.203 38.487 -0.031 0.000 1.324 169 N HN 0.690 nan 8.380 nan 0.000 0.512 170 D N 1.708 122.112 120.400 0.006 0.000 2.454 170 D HA -0.052 4.588 4.640 0.000 0.000 0.247 170 D C -0.582 175.741 176.300 0.039 0.000 1.143 170 D CA 0.633 54.644 54.000 0.019 0.000 0.972 170 D CB -0.122 40.684 40.800 0.010 0.000 1.070 170 D HN 0.594 nan 8.370 nan 0.000 0.433 171 D N -0.588 119.831 120.400 0.032 0.000 2.277 171 D HA 0.044 4.684 4.640 0.000 0.000 0.249 171 D C 0.861 177.210 176.300 0.082 0.000 1.134 171 D CA -0.390 53.646 54.000 0.060 0.000 0.863 171 D CB 0.286 41.108 40.800 0.036 0.000 1.143 171 D HN -0.019 nan 8.370 nan 0.000 0.458 172 F N 3.235 123.171 119.950 -0.023 0.000 2.065 172 F HA -0.223 4.304 4.527 0.000 0.000 0.298 172 F C 1.763 177.543 175.800 -0.033 0.000 1.112 172 F CA 1.786 59.769 58.000 -0.029 0.000 1.212 172 F CB 0.032 39.014 39.000 -0.030 0.000 0.975 172 F HN 0.491 nan 8.300 nan 0.000 0.476 173 D N -0.843 119.635 120.400 0.130 0.000 2.178 173 D HA -0.145 4.496 4.640 0.000 0.000 0.201 173 D C 2.172 178.416 176.300 -0.093 0.000 0.980 173 D CA 1.817 55.820 54.000 0.005 0.000 0.842 173 D CB -0.178 40.669 40.800 0.079 0.000 0.948 173 D HN 0.332 nan 8.370 nan 0.000 0.472 174 T N 0.776 115.292 114.554 -0.063 0.000 2.746 174 T HA -0.108 4.242 4.350 0.000 0.000 0.267 174 T C 2.037 176.664 174.700 -0.122 0.000 1.039 174 T CA 1.308 63.367 62.100 -0.068 0.000 1.142 174 T CB -0.116 68.731 68.868 -0.035 0.000 0.866 174 T HN 0.169 nan 8.240 nan 0.000 0.444 175 A N 1.296 124.008 122.820 -0.180 0.000 1.902 175 A HA -0.003 4.318 4.320 0.000 0.000 0.217 175 A C 2.237 179.645 177.584 -0.293 0.000 1.181 175 A CA 1.337 53.239 52.037 -0.225 0.000 0.623 175 A CB -0.790 18.049 19.000 -0.267 0.000 0.818 175 A HN 0.435 nan 8.150 nan 0.000 0.443 176 L N -0.428 120.537 121.223 -0.430 0.000 2.083 176 L HA -0.083 4.257 4.340 0.000 0.000 0.209 176 L C 2.308 179.041 176.870 -0.228 0.000 1.083 176 L CA 2.695 57.300 54.840 -0.392 0.000 0.752 176 L CB -0.918 40.867 42.059 -0.456 0.000 0.899 176 L HN 0.318 nan 8.230 nan 0.000 0.433 177 T N -0.483 113.968 114.554 -0.172 0.000 2.788 177 T HA -0.145 4.205 4.350 0.000 0.000 0.268 177 T C 1.443 176.077 174.700 -0.110 0.000 1.044 177 T CA 1.435 63.466 62.100 -0.115 0.000 1.139 177 T CB -0.309 68.511 68.868 -0.080 0.000 0.867 177 T HN 0.404 nan 8.240 nan 0.000 0.454 178 D N 0.871 121.201 120.400 -0.117 0.000 2.117 178 D HA -0.041 4.599 4.640 0.000 0.000 0.197 178 D C 1.994 178.217 176.300 -0.128 0.000 0.987 178 D CA 0.604 54.546 54.000 -0.097 0.000 0.829 178 D CB -0.392 40.361 40.800 -0.079 0.000 0.961 178 D HN 0.202 nan 8.370 nan 0.000 0.460 179 L N 1.160 122.286 121.223 -0.163 0.000 2.056 179 L HA -0.101 4.239 4.340 0.000 0.000 0.207 179 L C 1.835 178.586 176.870 -0.198 0.000 1.078 179 L CA 1.769 56.495 54.840 -0.190 0.000 0.749 179 L CB -0.282 41.647 42.059 -0.217 0.000 0.901 179 L HN -0.149 nan 8.230 nan 0.000 0.433 180 K N -1.401 118.893 120.400 -0.176 0.000 2.148 180 K HA -0.087 4.233 4.320 0.000 0.000 0.204 180 K C 1.881 178.414 176.600 -0.111 0.000 1.050 180 K CA 1.548 57.746 56.287 -0.149 0.000 0.942 180 K CB -0.221 32.206 32.500 -0.123 0.000 0.724 180 K HN 0.353 nan 8.250 nan 0.000 0.446 181 T N 1.625 116.118 114.554 -0.102 0.000 2.788 181 T HA -0.085 4.265 4.350 0.000 0.000 0.268 181 T C 1.813 176.460 174.700 -0.088 0.000 1.044 181 T CA 0.994 63.052 62.100 -0.070 0.000 1.139 181 T CB -0.121 68.715 68.868 -0.054 0.000 0.867 181 T HN 0.132 nan 8.240 nan 0.000 0.454 182 I N 0.479 120.948 120.570 -0.169 0.000 2.179 182 I HA -0.147 4.023 4.170 0.000 0.000 0.242 182 I C 2.168 178.190 176.117 -0.157 0.000 1.088 182 I CA 1.378 62.510 61.300 -0.281 0.000 1.357 182 I CB -0.302 37.377 38.000 -0.535 0.000 1.051 182 I HN 0.229 nan 8.210 nan 0.000 0.409 183 I N 0.064 120.538 120.570 -0.159 0.000 2.252 183 I HA -0.279 3.891 4.170 0.000 0.000 0.245 183 I C 2.756 178.892 176.117 0.032 0.000 1.102 183 I CA 1.176 62.435 61.300 -0.069 0.000 1.385 183 I CB -0.389 37.545 38.000 -0.110 0.000 1.064 183 I HN 0.169 nan 8.210 nan 0.000 0.414 184 R N 1.174 121.674 120.500 0.000 0.000 2.066 184 R HA -0.154 4.186 4.340 0.000 0.000 0.232 184 R C 2.407 178.740 176.300 0.055 0.000 1.131 184 R CA 1.542 57.661 56.100 0.031 0.000 0.955 184 R CB -0.244 30.062 30.300 0.010 0.000 0.851 184 R HN 0.340 nan 8.270 nan 0.000 0.432 185 A N 1.215 124.064 122.820 0.048 0.000 1.902 185 A HA -0.162 4.159 4.320 0.000 0.000 0.217 185 A C 1.919 179.569 177.584 0.109 0.000 1.181 185 A CA 1.474 53.556 52.037 0.075 0.000 0.623 185 A CB -0.426 18.621 19.000 0.078 0.000 0.818 185 A HN 0.378 nan 8.150 nan 0.000 0.443 186 E N -0.179 120.102 120.200 0.136 0.000 2.110 186 E HA -0.173 4.177 4.350 0.000 0.000 0.193 186 E C 2.099 178.784 176.600 0.142 0.000 0.988 186 E CA 0.985 57.491 56.400 0.177 0.000 0.804 186 E CB -0.254 29.610 29.700 0.274 0.000 0.745 186 E HN 0.600 nan 8.360 nan 0.000 0.458 187 R N 0.172 120.750 120.500 0.130 0.000 2.235 187 R HA 0.054 4.394 4.340 0.000 0.000 0.213 187 R C 2.143 178.504 176.300 0.101 0.000 1.059 187 R CA 0.275 56.442 56.100 0.112 0.000 0.997 187 R CB -0.019 30.345 30.300 0.106 0.000 0.884 187 R HN 0.123 nan 8.270 nan 0.000 0.462 188 L N 0.208 121.489 121.223 0.096 0.000 2.599 188 L HA 0.059 4.399 4.340 0.000 0.000 0.230 188 L C 0.987 177.908 176.870 0.086 0.000 1.141 188 L CA 0.168 55.062 54.840 0.091 0.000 0.877 188 L CB -0.137 41.967 42.059 0.075 0.000 1.009 188 L HN 0.066 nan 8.230 nan 0.000 0.447 192 R N 0.973 121.501 120.500 0.045 0.000 2.090 192 R HA 0.289 4.629 4.340 0.000 0.000 0.219 192 R C 2.013 178.341 176.300 0.046 0.000 1.100 192 R CA 0.963 57.088 56.100 0.042 0.000 0.991 192 R CB -0.265 30.067 30.300 0.053 0.000 0.893 192 R HN 0.315 nan 8.270 nan 0.000 0.443 193 Q N 1.474 121.325 119.800 0.085 0.000 2.167 193 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 193 Q C 1.949 178.042 176.000 0.155 0.000 0.970 193 Q CA 1.411 57.310 55.803 0.160 0.000 0.855 193 Q CB -0.022 28.829 28.738 0.188 0.000 0.911 193 Q HN 0.438 nan 8.270 nan 0.000 0.438 194 K N 0.330 120.786 120.400 0.093 0.000 2.366 194 K HA -0.146 4.174 4.320 0.000 0.000 0.198 194 K C 1.857 178.486 176.600 0.049 0.000 1.044 194 K CA 1.208 57.542 56.287 0.079 0.000 0.973 194 K CB 0.070 32.601 32.500 0.051 0.000 0.767 194 K HN 0.012 nan 8.250 nan 0.000 0.475 195 Q N 1.886 121.700 119.800 0.023 0.000 2.134 195 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 195 Q C 2.235 178.209 176.000 -0.044 0.000 0.958 195 Q CA 0.955 56.755 55.803 -0.005 0.000 0.840 195 Q CB -0.154 28.580 28.738 -0.007 0.000 0.918 195 Q HN 0.350 nan 8.270 nan 0.000 0.467 196 R N -0.854 119.590 120.500 -0.093 0.000 2.105 196 R HA -0.146 4.194 4.340 0.000 0.000 0.239 196 R C 0.911 176.990 176.300 -0.369 0.000 1.135 196 R CA 1.624 57.577 56.100 -0.246 0.000 0.967 196 R CB -0.135 29.954 30.300 -0.351 0.000 0.861 196 R HN 0.458 nan 8.270 nan 0.000 0.442 197 H N -0.034 119.042 119.070 0.010 0.000 2.507 197 H HA 0.021 4.577 4.556 0.000 0.000 0.294 197 H C 0.661 175.992 175.328 0.005 0.000 1.064 197 H CA -0.012 56.041 56.048 0.008 0.000 1.138 197 H CB 0.265 30.033 29.762 0.011 0.000 1.515 197 H HN 0.403 nan 8.280 nan 0.000 0.547 198 D N 1.556 121.989 120.400 0.055 0.000 2.106 198 D HA -0.174 4.467 4.640 0.000 0.000 0.191 198 D C 2.059 178.383 176.300 0.040 0.000 0.997 198 D CA 1.383 55.408 54.000 0.040 0.000 0.834 198 D CB 0.401 41.208 40.800 0.012 0.000 0.956 198 D HN 0.364 nan 8.370 nan 0.000 0.448 199 A N 0.732 123.571 122.820 0.031 0.000 1.902 199 A HA -0.141 4.179 4.320 0.000 0.000 0.217 199 A C 2.317 179.926 177.584 0.040 0.000 1.181 199 A CA 1.515 53.569 52.037 0.028 0.000 0.623 199 A CB -0.830 18.180 19.000 0.017 0.000 0.818 199 A HN 0.398 nan 8.150 nan 0.000 0.443 200 L N -0.090 121.173 121.223 0.067 0.000 2.046 200 L HA -0.097 4.243 4.340 0.000 0.000 0.208 200 L C 2.173 179.071 176.870 0.045 0.000 1.077 200 L CA 1.842 56.721 54.840 0.065 0.000 0.747 200 L CB -0.460 41.660 42.059 0.102 0.000 0.896 200 L HN 0.406 nan 8.230 nan 0.000 0.432 201 I N -0.839 119.765 120.570 0.057 0.000 2.226 201 I HA -0.284 3.886 4.170 0.000 0.000 0.245 201 I C 2.703 178.834 176.117 0.024 0.000 1.100 201 I CA 1.480 62.801 61.300 0.035 0.000 1.374 201 I CB -0.484 37.543 38.000 0.046 0.000 1.057 201 I HN 0.429 nan 8.210 nan 0.000 0.413 202 S N 0.615 116.330 115.700 0.026 0.000 2.382 202 S HA -0.191 4.279 4.470 0.000 0.000 0.228 202 S C 2.150 176.758 174.600 0.014 0.000 1.027 202 S CA 1.346 59.556 58.200 0.017 0.000 0.991 202 S CB -0.066 63.144 63.200 0.016 0.000 0.823 202 S HN 0.224 nan 8.310 nan 0.000 0.469 203 K N 0.980 121.390 120.400 0.016 0.000 2.097 203 K HA 0.121 4.441 4.320 0.000 0.000 0.205 203 K C 2.087 178.693 176.600 0.009 0.000 1.050 203 K CA 0.861 57.155 56.287 0.012 0.000 0.938 203 K CB -0.740 31.768 32.500 0.014 0.000 0.718 203 K HN 0.441 nan 8.250 nan 0.000 0.442 204 L N 0.494 121.722 121.223 0.009 0.000 2.141 204 L HA -0.107 4.233 4.340 0.000 0.000 0.209 204 L C 2.086 178.959 176.870 0.004 0.000 1.094 204 L CA 0.853 55.695 54.840 0.004 0.000 0.763 204 L CB -0.241 41.819 42.059 0.000 0.000 0.908 204 L HN 0.064 nan 8.230 nan 0.000 0.437 205 L N -1.007 120.219 121.223 0.006 0.000 2.567 205 L HA 0.189 4.529 4.340 0.000 0.000 0.225 205 L C 1.320 178.192 176.870 0.004 0.000 1.119 205 L CA -0.468 54.374 54.840 0.005 0.000 0.871 205 L CB -0.242 41.820 42.059 0.006 0.000 1.036 205 L HN 0.124 nan 8.230 nan 0.000 0.459 206 A N 0.000 122.823 122.820 0.005 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 52.039 52.037 0.004 0.000 0.836 206 A CB 0.000 19.003 19.000 0.005 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486