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 2w3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFHAEPLKPS DEIDMDLGHS VAAQKFKEIR EVLEGNRYWA RKVTSEEPEF DATA SEQUENCE MAEQVKGQAP NFLWIGCADS RVPEVTIMAR KPGDVFVQRN VANQFKPEDD DATA SEQUENCE SSQALLNYAI MNVGVTHVMV VGHTGCGGCI AAFDQPLPTE ENPGGTPLVR DATA SEQUENCE YLEPIIRLKH SLPEGSDVND LIKENVKMAV KNVVNSPTIQ GAWEQARKGE DATA SEQUENCE FREVFVHGWL YDLSTGNIVD LNVTQGPHPF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.100 177.300 -0.333 0.000 1.155 2 P CA 0.000 63.003 63.100 -0.161 0.000 0.800 2 P CB 0.000 31.606 31.700 -0.157 0.000 0.726 3 F N 0.117 120.099 119.950 0.052 0.000 2.975 3 F HA 0.242 4.788 4.527 0.032 0.000 0.311 3 F C 1.130 176.961 175.800 0.053 0.000 1.239 3 F CA -1.002 57.024 58.000 0.043 0.000 1.282 3 F CB -0.065 38.946 39.000 0.018 0.000 1.071 3 F HN 0.177 nan 8.300 nan 0.000 0.516 4 H N 1.887 121.032 119.070 0.126 0.000 2.886 4 H HA 0.475 5.050 4.556 0.031 0.000 0.329 4 H C -0.266 175.103 175.328 0.068 0.000 1.044 4 H CA -0.403 55.694 56.048 0.083 0.000 1.456 4 H CB 0.881 30.669 29.762 0.044 0.000 1.464 4 H HN 0.397 nan 8.280 nan 0.000 0.573 5 A N 5.000 127.463 122.820 -0.594 0.000 2.292 5 A HA 0.334 4.674 4.320 0.032 0.000 0.319 5 A C -0.332 176.947 177.584 -0.509 0.000 1.206 5 A CA -0.807 51.003 52.037 -0.378 0.000 0.835 5 A CB 0.496 19.376 19.000 -0.200 0.000 1.164 5 A HN 0.909 nan 8.150 nan 0.000 0.505 6 E N 2.680 122.764 120.200 -0.192 0.000 2.242 6 E HA 0.456 4.825 4.350 0.032 0.000 0.275 6 E C -2.053 174.524 176.600 -0.038 0.000 1.002 6 E CA -1.648 54.717 56.400 -0.058 0.000 0.841 6 E CB 0.912 30.640 29.700 0.048 0.000 1.109 6 E HN 0.622 nan 8.360 nan 0.000 0.394 7 P HA 0.060 nan 4.420 nan 0.000 0.272 7 P C -0.349 176.952 177.300 0.002 0.000 1.230 7 P CA -0.229 62.867 63.100 -0.007 0.000 0.788 7 P CB 0.689 32.393 31.700 0.007 0.000 0.949 8 L N 0.501 121.723 121.223 -0.001 0.000 2.483 8 L HA 0.041 4.400 4.340 0.032 0.000 0.275 8 L C 1.240 178.116 176.870 0.010 0.000 1.220 8 L CA -0.013 54.830 54.840 0.004 0.000 0.833 8 L CB -0.070 41.989 42.059 -0.000 0.000 1.102 8 L HN 0.336 nan 8.230 nan 0.000 0.490 9 K N 2.409 122.820 120.400 0.017 0.000 2.382 9 K HA 0.049 4.389 4.320 0.032 0.000 0.275 9 K C -1.438 175.175 176.600 0.023 0.000 1.009 9 K CA -1.008 55.295 56.287 0.027 0.000 0.970 9 K CB 0.961 33.482 32.500 0.035 0.000 0.934 9 K HN 0.453 nan 8.250 nan 0.000 0.479 10 P HA -0.290 nan 4.420 nan 0.000 0.217 10 P C 1.625 178.921 177.300 -0.007 0.000 1.162 10 P CA 2.174 65.278 63.100 0.007 0.000 0.901 10 P CB -0.007 31.730 31.700 0.061 0.000 0.793 11 S N -1.161 114.587 115.700 0.079 0.000 2.383 11 S HA -0.223 4.267 4.470 0.032 0.000 0.229 11 S C 1.733 176.355 174.600 0.037 0.000 1.030 11 S CA 1.706 59.965 58.200 0.098 0.000 1.002 11 S CB -1.382 61.903 63.200 0.141 0.000 0.829 11 S HN 0.144 nan 8.310 nan 0.000 0.467 12 D N 1.349 121.764 120.400 0.026 0.000 2.097 12 D HA -0.057 4.602 4.640 0.032 0.000 0.197 12 D C 2.036 178.336 176.300 -0.001 0.000 0.984 12 D CA 1.385 55.393 54.000 0.014 0.000 0.826 12 D CB -0.376 40.433 40.800 0.015 0.000 0.973 12 D HN 0.505 nan 8.370 nan 0.000 0.460 13 E N 0.716 120.908 120.200 -0.014 0.000 2.085 13 E HA -0.126 4.243 4.350 0.032 0.000 0.194 13 E C 2.238 178.815 176.600 -0.039 0.000 0.994 13 E CA 0.661 57.046 56.400 -0.026 0.000 0.801 13 E CB -0.137 29.541 29.700 -0.037 0.000 0.743 13 E HN 0.261 nan 8.360 nan 0.000 0.453 14 I N 0.668 121.194 120.570 -0.075 0.000 2.202 14 I HA -0.264 3.925 4.170 0.032 0.000 0.242 14 I C 2.057 178.154 176.117 -0.033 0.000 1.091 14 I CA 1.208 62.446 61.300 -0.104 0.000 1.368 14 I CB -0.290 37.553 38.000 -0.262 0.000 1.058 14 I HN 0.164 nan 8.210 nan 0.000 0.410 15 D N 0.632 121.026 120.400 -0.010 0.000 2.116 15 D HA -0.223 4.437 4.640 0.032 0.000 0.193 15 D C 2.320 178.629 176.300 0.014 0.000 0.998 15 D CA 1.670 55.676 54.000 0.010 0.000 0.836 15 D CB -0.082 40.728 40.800 0.017 0.000 0.951 15 D HN 0.314 nan 8.370 nan 0.000 0.449 16 M N 0.428 120.036 119.600 0.013 0.000 2.080 16 M HA -0.185 4.314 4.480 0.032 0.000 0.260 16 M C 1.984 178.311 176.300 0.046 0.000 1.068 16 M CA 1.234 56.547 55.300 0.022 0.000 1.109 16 M CB -0.226 32.382 32.600 0.013 0.000 1.342 16 M HN -0.122 nan 8.290 nan 0.000 0.405 17 D N 0.676 121.103 120.400 0.044 0.000 2.149 17 D HA -0.137 4.523 4.640 0.032 0.000 0.198 17 D C 1.746 178.170 176.300 0.207 0.000 0.990 17 D CA 1.254 55.306 54.000 0.088 0.000 0.839 17 D CB -0.050 40.774 40.800 0.039 0.000 0.948 17 D HN 0.335 nan 8.370 nan 0.000 0.460 18 L N -0.527 120.759 121.223 0.106 0.000 2.554 18 L HA 0.160 4.520 4.340 0.032 0.000 0.226 18 L C 2.384 179.217 176.870 -0.062 0.000 1.137 18 L CA 0.483 55.343 54.840 0.033 0.000 0.863 18 L CB -0.283 41.777 42.059 0.003 0.000 0.985 18 L HN 0.071 nan 8.230 nan 0.000 0.451 19 G N 0.221 109.029 108.800 0.014 0.000 2.479 19 G HA2 -0.286 3.693 3.960 0.032 0.000 0.220 19 G HA3 -0.286 3.693 3.960 0.032 0.000 0.220 19 G C 1.455 176.350 174.900 -0.008 0.000 1.115 19 G CA 0.813 45.911 45.100 -0.004 0.000 0.757 19 G HN 0.614 nan 8.290 nan 0.000 0.560 20 H N 0.036 119.110 119.070 0.006 0.000 2.457 20 H HA 0.032 4.607 4.556 0.031 0.000 0.294 20 H C 1.023 176.359 175.328 0.012 0.000 1.064 20 H CA 1.142 57.194 56.048 0.008 0.000 1.330 20 H CB -0.471 29.295 29.762 0.008 0.000 1.395 20 H HN 0.250 nan 8.280 nan 0.000 0.541 21 S N 0.997 116.282 115.700 -0.691 0.000 2.439 21 S HA 0.264 4.753 4.470 0.032 0.000 0.282 21 S C 1.363 175.861 174.600 -0.170 0.000 1.170 21 S CA -0.448 57.488 58.200 -0.440 0.000 1.054 21 S CB 0.893 63.826 63.200 -0.445 0.000 0.956 21 S HN 0.181 nan 8.310 nan 0.000 0.490 22 V N 6.123 125.990 119.914 -0.079 0.000 2.255 22 V HA -0.192 3.947 4.120 0.032 0.000 0.247 22 V C 2.850 178.928 176.094 -0.026 0.000 1.051 22 V CA 2.370 64.645 62.300 -0.041 0.000 1.018 22 V CB -1.481 30.335 31.823 -0.011 0.000 0.641 22 V HN 0.975 nan 8.190 nan 0.000 0.445 23 A N 0.040 122.880 122.820 0.033 0.000 1.978 23 A HA -0.128 4.211 4.320 0.032 0.000 0.220 23 A C 2.369 180.034 177.584 0.135 0.000 1.170 23 A CA 2.037 54.169 52.037 0.158 0.000 0.636 23 A CB -0.755 18.390 19.000 0.242 0.000 0.810 23 A HN 0.622 nan 8.150 nan 0.000 0.448 24 A N -1.119 121.721 122.820 0.034 0.000 2.070 24 A HA -0.118 4.222 4.320 0.032 0.000 0.220 24 A C 1.937 179.512 177.584 -0.015 0.000 1.159 24 A CA 1.487 53.534 52.037 0.018 0.000 0.656 24 A CB -0.266 18.710 19.000 -0.041 0.000 0.800 24 A HN 0.517 nan 8.150 nan 0.000 0.453 25 Q N -0.373 119.393 119.800 -0.057 0.000 2.424 25 Q HA 0.066 4.425 4.340 0.032 0.000 0.204 25 Q C 1.316 177.232 176.000 -0.139 0.000 0.933 25 Q CA 0.952 56.708 55.803 -0.078 0.000 0.929 25 Q CB -0.007 28.686 28.738 -0.075 0.000 1.037 25 Q HN 0.730 nan 8.270 nan 0.000 0.511 26 K N -0.628 119.629 120.400 -0.239 0.000 2.313 26 K HA 0.169 4.508 4.320 0.032 0.000 0.197 26 K C -0.239 175.965 176.600 -0.660 0.000 1.061 26 K CA 0.316 56.285 56.287 -0.530 0.000 0.980 26 K CB 0.657 32.677 32.500 -0.801 0.000 0.888 26 K HN -0.026 nan 8.250 nan 0.000 0.502 27 F N 1.844 121.784 119.950 -0.016 0.000 2.477 27 F HA 0.248 4.794 4.527 0.032 0.000 0.335 27 F C 1.090 176.884 175.800 -0.010 0.000 1.130 27 F CA -1.261 56.732 58.000 -0.012 0.000 0.948 27 F CB 1.466 40.458 39.000 -0.014 0.000 1.154 27 F HN -0.160 nan 8.300 nan 0.000 0.439 28 K N 1.867 122.358 120.400 0.151 0.000 2.097 28 K HA -0.155 4.184 4.320 0.032 0.000 0.206 28 K C 1.042 177.697 176.600 0.092 0.000 1.049 28 K CA 1.881 58.222 56.287 0.091 0.000 0.933 28 K CB -0.107 32.428 32.500 0.059 0.000 0.717 28 K HN 0.645 nan 8.250 nan 0.000 0.442 29 E N 1.348 121.611 120.200 0.105 0.000 2.208 29 E HA -0.125 4.245 4.350 0.032 0.000 0.193 29 E C 2.109 178.736 176.600 0.045 0.000 0.988 29 E CA 0.661 57.094 56.400 0.055 0.000 0.828 29 E CB -0.289 29.425 29.700 0.023 0.000 0.763 29 E HN 0.335 nan 8.360 nan 0.000 0.478 30 I N 1.484 122.102 120.570 0.080 0.000 2.333 30 I HA -0.107 4.082 4.170 0.032 0.000 0.246 30 I C 2.768 178.922 176.117 0.063 0.000 1.106 30 I CA 0.737 62.073 61.300 0.060 0.000 1.411 30 I CB -0.830 37.238 38.000 0.113 0.000 1.082 30 I HN 0.133 nan 8.210 nan 0.000 0.420 31 R N 1.187 121.734 120.500 0.078 0.000 2.091 31 R HA -0.226 4.134 4.340 0.032 0.000 0.238 31 R C 2.167 178.503 176.300 0.060 0.000 1.136 31 R CA 1.838 57.971 56.100 0.056 0.000 0.959 31 R CB -0.208 30.122 30.300 0.051 0.000 0.856 31 R HN 0.357 nan 8.270 nan 0.000 0.437 32 E N 0.131 120.366 120.200 0.059 0.000 2.077 32 E HA -0.156 4.213 4.350 0.032 0.000 0.193 32 E C 1.957 178.591 176.600 0.057 0.000 0.989 32 E CA 1.670 58.105 56.400 0.059 0.000 0.800 32 E CB 0.088 29.813 29.700 0.043 0.000 0.746 32 E HN 0.391 nan 8.360 nan 0.000 0.452 33 V N -0.844 119.093 119.914 0.039 0.000 2.427 33 V HA -0.187 3.952 4.120 0.032 0.000 0.248 33 V C 2.308 178.429 176.094 0.045 0.000 1.051 33 V CA 1.234 63.550 62.300 0.026 0.000 1.048 33 V CB -0.707 31.115 31.823 -0.002 0.000 0.666 33 V HN 0.182 nan 8.190 nan 0.000 0.456 34 L N -0.049 121.204 121.223 0.051 0.000 2.156 34 L HA -0.052 4.307 4.340 0.032 0.000 0.208 34 L C 2.897 179.817 176.870 0.082 0.000 1.095 34 L CA 1.739 56.617 54.840 0.063 0.000 0.770 34 L CB -0.663 41.427 42.059 0.052 0.000 0.914 34 L HN 0.372 nan 8.230 nan 0.000 0.439 35 E N 0.272 120.531 120.200 0.098 0.000 2.072 35 E HA -0.147 4.222 4.350 0.032 0.000 0.191 35 E C 2.259 179.008 176.600 0.248 0.000 0.985 35 E CA 1.053 57.542 56.400 0.148 0.000 0.801 35 E CB -0.272 29.547 29.700 0.197 0.000 0.750 35 E HN 0.541 nan 8.360 nan 0.000 0.452 36 G N 1.992 110.915 108.800 0.205 0.000 2.440 36 G HA2 -0.360 3.620 3.960 0.032 0.000 0.218 36 G HA3 -0.360 3.620 3.960 0.032 0.000 0.218 36 G C 1.371 176.405 174.900 0.224 0.000 1.154 36 G CA 0.993 46.219 45.100 0.210 0.000 0.767 36 G HN 0.258 nan 8.290 nan 0.000 0.552 37 N N 0.185 118.979 118.700 0.157 0.000 2.104 37 N HA -0.148 4.612 4.740 0.032 0.000 0.190 37 N C 2.284 177.954 175.510 0.266 0.000 1.024 37 N CA 0.808 53.975 53.050 0.194 0.000 0.853 37 N CB -0.121 38.437 38.487 0.117 0.000 1.008 37 N HN 0.060 nan 8.380 nan 0.000 0.424 38 R N 0.000 120.584 120.500 0.139 0.000 2.092 38 R HA -0.072 4.288 4.340 0.032 0.000 0.231 38 R C 1.912 178.193 176.300 -0.032 0.000 1.119 38 R CA 0.865 56.975 56.100 0.017 0.000 0.970 38 R CB -1.177 29.057 30.300 -0.110 0.000 0.864 38 R HN 0.449 nan 8.270 nan 0.000 0.440 39 Y N -0.887 119.478 120.300 0.108 0.000 2.200 39 Y HA -0.229 4.338 4.550 0.028 0.000 0.290 39 Y C 2.268 178.224 175.900 0.093 0.000 1.137 39 Y CA 1.158 59.305 58.100 0.079 0.000 1.163 39 Y CB -0.693 37.810 38.460 0.072 0.000 0.988 39 Y HN 0.171 nan 8.280 nan 0.000 0.518 40 W N 0.776 122.152 121.300 0.127 0.000 2.317 40 W HA -0.302 4.338 4.660 -0.034 0.000 0.318 40 W C 2.427 178.947 176.519 0.002 0.000 1.227 40 W CA 2.732 60.102 57.345 0.042 0.000 1.269 40 W CB -0.590 28.880 29.460 0.017 0.000 1.155 40 W HN -0.022 nan 8.180 nan 0.000 0.484 41 A N 0.559 123.320 122.820 -0.098 0.000 1.969 41 A HA -0.130 4.209 4.320 0.032 0.000 0.218 41 A C 2.042 179.440 177.584 -0.310 0.000 1.169 41 A CA 1.644 53.436 52.037 -0.408 0.000 0.635 41 A CB -0.709 18.277 19.000 -0.022 0.000 0.810 41 A HN 0.434 nan 8.150 nan 0.000 0.445 42 R N -0.530 119.873 120.500 -0.162 0.000 2.066 42 R HA -0.093 4.266 4.340 0.032 0.000 0.232 42 R C 2.360 178.577 176.300 -0.139 0.000 1.131 42 R CA 1.525 57.553 56.100 -0.120 0.000 0.955 42 R CB -0.256 30.004 30.300 -0.066 0.000 0.851 42 R HN 0.526 nan 8.270 nan 0.000 0.432 43 K N 0.739 121.052 120.400 -0.144 0.000 2.057 43 K HA -0.125 4.215 4.320 0.032 0.000 0.207 43 K C 1.964 178.406 176.600 -0.264 0.000 1.049 43 K CA 1.355 57.551 56.287 -0.151 0.000 0.931 43 K CB 0.032 32.472 32.500 -0.101 0.000 0.714 43 K HN 0.004 nan 8.250 nan 0.000 0.440 44 V N 0.883 120.505 119.914 -0.488 0.000 2.261 44 V HA -0.226 3.913 4.120 0.032 0.000 0.246 44 V C 2.071 177.970 176.094 -0.325 0.000 1.047 44 V CA 2.319 64.281 62.300 -0.565 0.000 1.015 44 V CB -0.609 30.598 31.823 -1.027 0.000 0.642 44 V HN 0.424 nan 8.190 nan 0.000 0.446 45 T N -0.762 113.640 114.554 -0.253 0.000 3.072 45 T HA -0.070 4.299 4.350 0.032 0.000 0.266 45 T C 2.029 176.680 174.700 -0.081 0.000 1.127 45 T CA 1.211 63.239 62.100 -0.120 0.000 1.107 45 T CB -0.051 68.766 68.868 -0.086 0.000 0.910 45 T HN 0.455 nan 8.240 nan 0.000 0.513 46 S N 1.423 117.066 115.700 -0.094 0.000 2.348 46 S HA -0.023 4.466 4.470 0.032 0.000 0.219 46 S C 2.086 176.655 174.600 -0.051 0.000 1.033 46 S CA 0.731 58.896 58.200 -0.058 0.000 0.974 46 S CB -0.061 63.108 63.200 -0.052 0.000 0.868 46 S HN 0.584 nan 8.310 nan 0.000 0.459 47 E N 0.883 121.039 120.200 -0.073 0.000 2.072 47 E HA -0.020 4.349 4.350 0.032 0.000 0.190 47 E C 0.111 176.689 176.600 -0.036 0.000 0.982 47 E CA 0.774 57.140 56.400 -0.056 0.000 0.803 47 E CB 0.179 29.832 29.700 -0.078 0.000 0.755 47 E HN 0.175 nan 8.360 nan 0.000 0.453 48 E N 0.405 120.579 120.200 -0.043 0.000 2.795 48 E HA 0.129 4.499 4.350 0.032 0.000 0.226 48 E C -2.352 174.273 176.600 0.043 0.000 1.088 48 E CA -1.085 55.327 56.400 0.019 0.000 0.812 48 E CB 1.226 30.961 29.700 0.058 0.000 1.328 48 E HN 0.206 nan 8.360 nan 0.000 0.410 49 P HA -0.033 nan 4.420 nan 0.000 0.230 49 P C 0.829 178.153 177.300 0.041 0.000 1.158 49 P CA 0.612 63.724 63.100 0.020 0.000 0.769 49 P CB 0.386 32.091 31.700 0.009 0.000 0.807 50 E N -2.305 117.932 120.200 0.061 0.000 2.481 50 E HA 0.119 4.488 4.350 0.032 0.000 0.198 50 E C 1.156 177.801 176.600 0.074 0.000 1.027 50 E CA -0.428 56.004 56.400 0.052 0.000 0.900 50 E CB -1.257 28.461 29.700 0.030 0.000 0.993 50 E HN 0.316 nan 8.360 nan 0.000 0.482 51 F N 1.787 121.723 119.950 -0.024 0.000 2.043 51 F HA -0.293 4.269 4.527 0.059 0.000 0.297 51 F C 2.073 177.870 175.800 -0.005 0.000 1.121 51 F CA 1.923 59.913 58.000 -0.017 0.000 1.199 51 F CB -0.130 38.843 39.000 -0.046 0.000 0.968 51 F HN 0.109 nan 8.300 nan 0.000 0.478 52 M N 0.468 120.174 119.600 0.176 0.000 2.065 52 M HA -0.167 4.332 4.480 0.032 0.000 0.259 52 M C 2.517 178.811 176.300 -0.011 0.000 1.069 52 M CA 1.884 57.238 55.300 0.090 0.000 1.110 52 M CB -2.208 30.450 32.600 0.097 0.000 1.328 52 M HN 0.315 nan 8.290 nan 0.000 0.405 53 A N -0.422 122.395 122.820 -0.006 0.000 2.066 53 A HA -0.095 4.244 4.320 0.032 0.000 0.218 53 A C 2.068 179.623 177.584 -0.049 0.000 1.157 53 A CA 1.086 53.112 52.037 -0.019 0.000 0.670 53 A CB -0.388 18.610 19.000 -0.005 0.000 0.804 53 A HN 0.420 nan 8.150 nan 0.000 0.453 54 E N 0.168 120.314 120.200 -0.089 0.000 2.107 54 E HA -0.220 4.149 4.350 0.032 0.000 0.191 54 E C 2.268 178.781 176.600 -0.145 0.000 0.982 54 E CA 1.526 57.856 56.400 -0.116 0.000 0.809 54 E CB -0.446 29.169 29.700 -0.141 0.000 0.756 54 E HN 0.995 nan 8.360 nan 0.000 0.459 55 Q N 0.627 120.295 119.800 -0.219 0.000 2.230 55 Q HA -0.036 4.323 4.340 0.032 0.000 0.202 55 Q C 2.022 177.986 176.000 -0.061 0.000 0.963 55 Q CA 1.033 56.732 55.803 -0.173 0.000 0.866 55 Q CB -0.220 28.372 28.738 -0.243 0.000 0.931 55 Q HN -0.007 nan 8.270 nan 0.000 0.452 56 V N 1.601 121.489 119.914 -0.043 0.000 2.469 56 V HA -0.243 3.896 4.120 0.032 0.000 0.251 56 V C 2.072 178.163 176.094 -0.005 0.000 1.064 56 V CA 2.124 64.419 62.300 -0.010 0.000 1.066 56 V CB -0.399 31.422 31.823 -0.004 0.000 0.667 56 V HN 0.388 nan 8.190 nan 0.000 0.461 57 K N -0.671 119.718 120.400 -0.018 0.000 2.296 57 K HA 0.284 4.623 4.320 0.032 0.000 0.200 57 K C 0.869 177.471 176.600 0.003 0.000 1.048 57 K CA 0.793 57.075 56.287 -0.009 0.000 0.966 57 K CB 0.223 32.713 32.500 -0.018 0.000 0.754 57 K HN 0.573 nan 8.250 nan 0.000 0.466 58 G N 0.564 109.367 108.800 0.005 0.000 2.341 58 G HA2 0.025 4.004 3.960 0.032 0.000 0.293 58 G HA3 0.025 4.004 3.960 0.032 0.000 0.293 58 G C -2.069 172.848 174.900 0.029 0.000 1.298 58 G CA -0.951 44.165 45.100 0.027 0.000 0.868 58 G HN 0.112 nan 8.290 nan 0.000 0.540 59 Q N -1.510 118.326 119.800 0.059 0.000 2.421 59 Q HA 0.782 5.141 4.340 0.032 0.000 0.280 59 Q C -0.782 175.255 176.000 0.062 0.000 1.085 59 Q CA -0.802 55.045 55.803 0.074 0.000 0.807 59 Q CB 2.614 31.438 28.738 0.143 0.000 1.405 59 Q HN 1.923 nan 8.270 nan 0.000 0.419 60 A N 2.086 124.942 122.820 0.060 0.000 3.410 60 A HA 0.431 4.770 4.320 0.032 0.000 0.276 60 A C -2.559 175.061 177.584 0.060 0.000 0.995 60 A CA -1.049 51.010 52.037 0.037 0.000 0.934 60 A CB 0.283 19.290 19.000 0.011 0.000 1.191 60 A HN 0.598 nan 8.150 nan 0.000 0.511 61 P HA 0.178 nan 4.420 nan 0.000 0.274 61 P C 0.217 177.550 177.300 0.054 0.000 1.231 61 P CA -0.193 62.996 63.100 0.150 0.000 0.790 61 P CB 1.013 32.867 31.700 0.256 0.000 0.951 62 N N 0.100 118.785 118.700 -0.024 0.000 2.392 62 N HA 0.069 4.828 4.740 0.032 0.000 0.177 62 N C -0.333 174.906 175.510 -0.452 0.000 1.066 62 N CA 0.460 53.315 53.050 -0.326 0.000 0.895 62 N CB 0.133 38.264 38.487 -0.593 0.000 0.988 62 N HN 0.335 nan 8.380 nan 0.000 0.457 63 F N 0.412 120.487 119.950 0.208 0.000 2.546 63 F HA 0.451 4.999 4.527 0.035 0.000 0.320 63 F C -0.235 175.712 175.800 0.245 0.000 1.076 63 F CA -1.064 57.073 58.000 0.230 0.000 0.928 63 F CB 1.547 40.686 39.000 0.233 0.000 1.189 63 F HN -0.274 nan 8.300 nan 0.000 0.465 64 L N 3.574 125.055 121.223 0.430 0.000 2.349 64 L HA 0.461 4.820 4.340 0.032 0.000 0.278 64 L C -1.653 175.434 176.870 0.361 0.000 0.996 64 L CA -0.705 54.370 54.840 0.392 0.000 0.825 64 L CB 1.330 43.554 42.059 0.274 0.000 1.243 64 L HN 0.727 nan 8.230 nan 0.000 0.412 65 W N 8.088 129.480 121.300 0.153 0.000 2.349 65 W HA 0.483 5.171 4.660 0.047 0.000 0.309 65 W C -1.491 175.076 176.519 0.080 0.000 1.083 65 W CA -0.935 56.450 57.345 0.066 0.000 1.224 65 W CB 1.384 30.875 29.460 0.052 0.000 1.256 65 W HN 0.462 nan 8.180 nan 0.000 0.461 66 I N 7.247 127.802 120.570 -0.025 0.000 2.337 66 I HA 0.374 4.564 4.170 0.032 0.000 0.285 66 I C 0.689 176.757 176.117 -0.082 0.000 1.041 66 I CA -0.035 61.294 61.300 0.050 0.000 1.199 66 I CB 0.628 38.658 38.000 0.051 0.000 1.370 66 I HN 0.453 nan 8.210 nan 0.000 0.470 67 G N 4.233 113.107 108.800 0.124 0.000 3.105 67 G HA2 0.458 4.437 3.960 0.032 0.000 0.277 67 G HA3 0.458 4.437 3.960 0.032 0.000 0.277 67 G C -1.560 173.484 174.900 0.240 0.000 1.375 67 G CA -0.446 44.748 45.100 0.155 0.000 0.962 67 G HN 0.509 nan 8.290 nan 0.000 0.541 68 C N -0.057 119.404 119.300 0.268 0.000 2.405 68 C HA 0.624 5.103 4.460 0.032 0.000 0.365 68 C C 2.142 177.230 174.990 0.163 0.000 1.233 68 C CA 0.284 59.443 59.018 0.234 0.000 2.230 68 C CB 0.659 28.602 27.740 0.337 0.000 2.443 68 C HN 1.016 nan 8.230 nan 0.000 0.556 69 A N 2.620 125.515 122.820 0.124 0.000 2.076 69 A HA -0.062 4.278 4.320 0.032 0.000 0.220 69 A C 1.144 178.747 177.584 0.032 0.000 1.160 69 A CA 1.148 53.223 52.037 0.063 0.000 0.653 69 A CB -0.668 18.357 19.000 0.042 0.000 0.801 69 A HN 0.977 nan 8.150 nan 0.000 0.455 70 D N 0.502 120.926 120.400 0.039 0.000 2.648 70 D HA -0.046 4.614 4.640 0.032 0.000 0.229 70 D C 1.493 177.759 176.300 -0.058 0.000 1.119 70 D CA 0.880 54.868 54.000 -0.021 0.000 0.850 70 D CB 0.680 41.389 40.800 -0.153 0.000 1.169 70 D HN 0.401 nan 8.370 nan 0.000 0.489 71 S N 3.973 119.650 115.700 -0.037 0.000 2.474 71 S HA -0.119 4.370 4.470 0.032 0.000 0.235 71 S C 1.509 176.080 174.600 -0.048 0.000 0.997 71 S CA 0.485 58.659 58.200 -0.042 0.000 0.949 71 S CB 0.073 63.256 63.200 -0.029 0.000 0.766 71 S HN 0.536 nan 8.310 nan 0.000 0.517 72 R N 0.491 120.965 120.500 -0.043 0.000 2.313 72 R HA 0.224 4.584 4.340 0.032 0.000 0.199 72 R C -0.286 176.009 176.300 -0.008 0.000 0.958 72 R CA 0.306 56.407 56.100 0.001 0.000 1.047 72 R CB 0.198 30.529 30.300 0.053 0.000 0.955 72 R HN 0.335 nan 8.270 nan 0.000 0.481 73 V N 2.417 122.274 119.914 -0.096 0.000 2.572 73 V HA 0.198 4.337 4.120 0.032 0.000 0.274 73 V C -2.386 173.611 176.094 -0.162 0.000 1.075 73 V CA -1.520 60.693 62.300 -0.145 0.000 1.237 73 V CB 0.601 32.379 31.823 -0.074 0.000 1.517 73 V HN -0.012 nan 8.190 nan 0.000 0.616 74 P HA 0.208 nan 4.420 nan 0.000 0.287 74 P C 1.014 178.019 177.300 -0.491 0.000 1.307 74 P CA -0.011 62.907 63.100 -0.302 0.000 0.777 74 P CB 1.496 33.058 31.700 -0.229 0.000 0.883 75 E N 3.819 123.534 120.200 -0.809 0.000 2.070 75 E HA -0.145 4.224 4.350 0.032 0.000 0.197 75 E C 1.193 177.356 176.600 -0.727 0.000 1.004 75 E CA 1.644 57.217 56.400 -1.379 0.000 0.805 75 E CB -1.360 27.058 29.700 -2.137 0.000 0.744 75 E HN 0.204 nan 8.360 nan 0.000 0.451 76 V N 1.703 121.337 119.914 -0.466 0.000 2.379 76 V HA -0.184 3.956 4.120 0.032 0.000 0.245 76 V C 2.536 178.508 176.094 -0.204 0.000 1.044 76 V CA 2.108 64.246 62.300 -0.269 0.000 1.036 76 V CB -0.769 30.947 31.823 -0.180 0.000 0.664 76 V HN 0.363 nan 8.190 nan 0.000 0.453 77 T N 1.422 115.847 114.554 -0.216 0.000 2.674 77 T HA -0.162 4.207 4.350 0.032 0.000 0.265 77 T C 1.827 176.437 174.700 -0.149 0.000 1.039 77 T CA 2.138 64.144 62.100 -0.157 0.000 1.150 77 T CB -0.320 68.457 68.868 -0.152 0.000 0.864 77 T HN 0.639 nan 8.240 nan 0.000 0.427 78 I N -1.465 118.974 120.570 -0.218 0.000 2.928 78 I HA 0.122 4.312 4.170 0.032 0.000 0.266 78 I C 1.899 177.957 176.117 -0.098 0.000 1.234 78 I CA 1.330 62.527 61.300 -0.171 0.000 1.483 78 I CB -0.486 37.316 38.000 -0.330 0.000 1.097 78 I HN 0.200 nan 8.210 nan 0.000 0.455 79 M N 1.446 120.969 119.600 -0.127 0.000 2.561 79 M HA 0.322 4.821 4.480 0.032 0.000 0.238 79 M C 1.145 177.413 176.300 -0.053 0.000 1.131 79 M CA 0.515 55.777 55.300 -0.063 0.000 1.046 79 M CB 0.142 32.691 32.600 -0.086 0.000 1.532 79 M HN 0.414 nan 8.290 nan 0.000 0.497 80 A N 1.722 124.508 122.820 -0.056 0.000 2.511 80 A HA -0.189 4.151 4.320 0.032 0.000 0.297 80 A C 0.099 177.681 177.584 -0.004 0.000 1.476 80 A CA 0.769 52.790 52.037 -0.026 0.000 0.757 80 A CB -1.201 17.794 19.000 -0.008 0.000 1.072 80 A HN 0.448 nan 8.150 nan 0.000 0.413 81 R N -0.233 120.259 120.500 -0.013 0.000 2.810 81 R HA 0.738 5.097 4.340 0.032 0.000 0.245 81 R C 0.381 176.717 176.300 0.059 0.000 1.168 81 R CA -0.495 55.626 56.100 0.035 0.000 1.096 81 R CB 0.563 30.880 30.300 0.028 0.000 1.259 81 R HN 0.609 nan 8.270 nan 0.000 0.518 82 K N 0.851 121.323 120.400 0.120 0.000 2.238 82 K HA 0.477 4.816 4.320 0.032 0.000 0.239 82 K C -2.313 174.415 176.600 0.213 0.000 0.987 82 K CA -1.817 54.576 56.287 0.176 0.000 0.857 82 K CB 0.919 33.566 32.500 0.244 0.000 1.154 82 K HN 0.239 nan 8.250 nan 0.000 0.439 83 P HA -0.015 nan 4.420 nan 0.000 0.267 83 P C 0.431 177.902 177.300 0.285 0.000 1.200 83 P CA 0.682 63.956 63.100 0.290 0.000 0.772 83 P CB 0.426 32.374 31.700 0.414 0.000 0.855 84 G N 1.728 110.641 108.800 0.188 0.000 2.194 84 G HA2 -0.202 3.777 3.960 0.032 0.000 0.236 84 G HA3 -0.202 3.777 3.960 0.032 0.000 0.236 84 G C 0.715 175.723 174.900 0.179 0.000 0.987 84 G CA 0.192 45.383 45.100 0.151 0.000 0.635 84 G HN 0.487 nan 8.290 nan 0.000 0.520 85 D N -0.505 120.018 120.400 0.206 0.000 2.380 85 D HA 0.318 4.978 4.640 0.032 0.000 0.212 85 D C 0.786 177.298 176.300 0.353 0.000 1.021 85 D CA 0.961 55.120 54.000 0.265 0.000 0.884 85 D CB 0.964 41.919 40.800 0.257 0.000 1.001 85 D HN 0.383 nan 8.370 nan 0.000 0.506 86 V N 1.702 121.783 119.914 0.278 0.000 2.524 86 V HA 0.265 4.404 4.120 0.032 0.000 0.297 86 V C -0.735 175.527 176.094 0.280 0.000 1.035 86 V CA -1.024 61.464 62.300 0.314 0.000 0.867 86 V CB 1.932 33.857 31.823 0.169 0.000 1.004 86 V HN -0.113 nan 8.190 nan 0.000 0.426 87 F N 4.747 124.812 119.950 0.191 0.000 2.399 87 F HA 0.671 5.217 4.527 0.033 0.000 0.342 87 F C 0.001 175.906 175.800 0.176 0.000 1.106 87 F CA 0.145 58.241 58.000 0.160 0.000 1.196 87 F CB 1.285 40.389 39.000 0.173 0.000 1.163 87 F HN 0.276 nan 8.300 nan 0.000 0.547 88 V N 5.513 125.383 119.914 -0.073 0.000 2.623 88 V HA 0.286 4.425 4.120 0.032 0.000 0.304 88 V C -0.814 175.316 176.094 0.060 0.000 1.054 88 V CA -0.874 61.474 62.300 0.080 0.000 0.882 88 V CB 1.667 33.480 31.823 -0.016 0.000 1.002 88 V HN 0.723 nan 8.190 nan 0.000 0.424 89 Q N 4.415 124.337 119.800 0.203 0.000 2.307 89 Q HA 0.658 5.017 4.340 0.032 0.000 0.262 89 Q C -0.900 175.217 176.000 0.194 0.000 0.961 89 Q CA -0.720 55.186 55.803 0.170 0.000 0.882 89 Q CB 1.520 30.389 28.738 0.218 0.000 1.264 89 Q HN 0.689 nan 8.270 nan 0.000 0.446 90 R N 3.099 123.676 120.500 0.129 0.000 2.532 90 R HA 0.422 4.782 4.340 0.032 0.000 0.297 90 R C -1.160 175.197 176.300 0.096 0.000 0.984 90 R CA -0.629 55.554 56.100 0.138 0.000 0.884 90 R CB 1.242 31.605 30.300 0.105 0.000 1.182 90 R HN 0.816 nan 8.270 nan 0.000 0.442 91 N N -0.465 118.308 118.700 0.122 0.000 3.204 91 N HA 0.224 4.983 4.740 0.032 0.000 0.285 91 N C -1.049 174.539 175.510 0.130 0.000 1.536 91 N CA -0.863 52.241 53.050 0.089 0.000 0.832 91 N CB 0.597 39.157 38.487 0.121 0.000 1.645 91 N HN 0.080 nan 8.380 nan 0.000 0.586 92 V N 0.504 120.474 119.914 0.092 0.000 2.529 92 V HA 0.374 4.513 4.120 0.032 0.000 0.292 92 V C 1.151 177.444 176.094 0.331 0.000 1.028 92 V CA 0.737 63.145 62.300 0.180 0.000 1.074 92 V CB -0.381 31.495 31.823 0.088 0.000 0.958 92 V HN 1.178 nan 8.190 nan 0.000 0.481 93 A N 5.467 128.437 122.820 0.249 0.000 2.826 93 A HA -0.222 4.117 4.320 0.032 0.000 0.274 93 A C 0.986 178.673 177.584 0.171 0.000 1.443 93 A CA 0.828 52.984 52.037 0.199 0.000 0.833 93 A CB -2.105 16.990 19.000 0.159 0.000 1.023 93 A HN 2.074 nan 8.150 nan 0.000 0.600 94 N N -2.092 116.724 118.700 0.193 0.000 2.705 94 N HA -0.236 4.523 4.740 0.032 0.000 0.255 94 N C -0.309 175.283 175.510 0.136 0.000 1.008 94 N CA 1.573 54.717 53.050 0.157 0.000 0.742 94 N CB -1.711 36.847 38.487 0.117 0.000 0.906 94 N HN 0.931 nan 8.380 nan 0.000 0.541 95 Q N -0.195 119.698 119.800 0.155 0.000 2.259 95 Q HA 0.481 4.841 4.340 0.032 0.000 0.249 95 Q C -0.767 175.334 176.000 0.168 0.000 0.914 95 Q CA -0.317 55.550 55.803 0.107 0.000 0.904 95 Q CB 1.031 29.752 28.738 -0.029 0.000 1.213 95 Q HN 0.434 nan 8.270 nan 0.000 0.428 96 F N 2.581 122.535 119.950 0.007 0.000 2.532 96 F HA 0.308 4.854 4.527 0.031 0.000 0.365 96 F C -0.774 175.019 175.800 -0.012 0.000 1.112 96 F CA -0.712 57.293 58.000 0.008 0.000 1.082 96 F CB 0.706 39.705 39.000 -0.002 0.000 1.319 96 F HN 0.228 nan 8.300 nan 0.000 0.457 97 K N 7.339 127.555 120.400 -0.307 0.000 2.248 97 K HA 0.250 4.589 4.320 0.032 0.000 0.281 97 K C -2.031 174.412 176.600 -0.261 0.000 1.054 97 K CA -1.550 54.622 56.287 -0.191 0.000 0.903 97 K CB 1.395 33.801 32.500 -0.155 0.000 1.077 97 K HN 0.324 nan 8.250 nan 0.000 0.474 98 P HA -0.225 nan 4.420 nan 0.000 0.219 98 P C 0.898 178.144 177.300 -0.090 0.000 1.146 98 P CA 1.123 64.199 63.100 -0.040 0.000 0.808 98 P CB 0.244 31.963 31.700 0.032 0.000 0.779 99 E N -0.847 119.298 120.200 -0.092 0.000 2.481 99 E HA -0.048 4.321 4.350 0.032 0.000 0.195 99 E C -0.299 176.244 176.600 -0.094 0.000 1.047 99 E CA 0.578 56.933 56.400 -0.076 0.000 0.867 99 E CB -0.597 29.071 29.700 -0.054 0.000 0.858 99 E HN 0.187 nan 8.360 nan 0.000 0.513 100 D N 2.319 122.630 120.400 -0.148 0.000 2.317 100 D HA 0.068 4.727 4.640 0.032 0.000 0.252 100 D C 0.310 176.530 176.300 -0.132 0.000 1.174 100 D CA -0.268 53.652 54.000 -0.134 0.000 0.866 100 D CB 1.410 42.117 40.800 -0.156 0.000 1.127 100 D HN -0.071 nan 8.370 nan 0.000 0.467 101 D N 0.695 121.050 120.400 -0.075 0.000 2.219 101 D HA -0.133 4.526 4.640 0.032 0.000 0.205 101 D C 1.793 178.066 176.300 -0.045 0.000 0.970 101 D CA 0.654 54.623 54.000 -0.051 0.000 0.851 101 D CB 0.233 41.017 40.800 -0.027 0.000 0.943 101 D HN 0.210 nan 8.370 nan 0.000 0.488 102 S N -0.045 115.623 115.700 -0.053 0.000 2.365 102 S HA -0.169 4.320 4.470 0.032 0.000 0.221 102 S C 2.144 176.723 174.600 -0.034 0.000 1.037 102 S CA 1.826 60.004 58.200 -0.036 0.000 1.060 102 S CB -0.096 63.081 63.200 -0.039 0.000 0.974 102 S HN 0.148 nan 8.310 nan 0.000 0.427 103 S N 1.005 116.627 115.700 -0.130 0.000 2.371 103 S HA -0.015 4.474 4.470 0.032 0.000 0.224 103 S C 2.070 176.639 174.600 -0.052 0.000 1.029 103 S CA 0.678 58.766 58.200 -0.187 0.000 0.978 103 S CB -0.340 62.442 63.200 -0.697 0.000 0.833 103 S HN 0.484 nan 8.310 nan 0.000 0.466 104 Q N 1.375 121.102 119.800 -0.121 0.000 2.084 104 Q HA -0.035 4.324 4.340 0.032 0.000 0.202 104 Q C 2.518 178.577 176.000 0.099 0.000 0.978 104 Q CA 1.493 57.334 55.803 0.063 0.000 0.844 104 Q CB -0.744 27.998 28.738 0.007 0.000 0.898 104 Q HN 0.576 nan 8.270 nan 0.000 0.426 105 A N 1.212 124.072 122.820 0.066 0.000 1.883 105 A HA -0.168 4.172 4.320 0.032 0.000 0.217 105 A C 2.172 179.854 177.584 0.163 0.000 1.186 105 A CA 1.370 53.464 52.037 0.095 0.000 0.624 105 A CB -0.807 18.231 19.000 0.062 0.000 0.822 105 A HN 0.363 nan 8.150 nan 0.000 0.444 106 L N -1.100 120.234 121.223 0.184 0.000 2.027 106 L HA -0.112 4.247 4.340 0.032 0.000 0.206 106 L C 2.430 179.471 176.870 0.285 0.000 1.074 106 L CA 1.650 56.663 54.840 0.289 0.000 0.745 106 L CB -0.243 41.989 42.059 0.288 0.000 0.898 106 L HN 0.418 nan 8.230 nan 0.000 0.433 107 L N 0.349 121.731 121.223 0.265 0.000 2.042 107 L HA -0.279 4.080 4.340 0.032 0.000 0.210 107 L C 2.263 179.176 176.870 0.071 0.000 1.076 107 L CA 2.065 57.012 54.840 0.178 0.000 0.749 107 L CB -1.089 41.108 42.059 0.230 0.000 0.893 107 L HN 0.416 nan 8.230 nan 0.000 0.432 108 N N -1.558 117.194 118.700 0.086 0.000 2.216 108 N HA -0.264 4.496 4.740 0.032 0.000 0.183 108 N C 2.075 177.590 175.510 0.008 0.000 1.017 108 N CA 1.362 54.424 53.050 0.021 0.000 0.861 108 N CB -0.202 38.299 38.487 0.024 0.000 0.986 108 N HN 0.552 nan 8.380 nan 0.000 0.428 109 Y N 1.525 121.788 120.300 -0.062 0.000 2.200 109 Y HA -0.106 4.462 4.550 0.031 0.000 0.290 109 Y C 2.466 178.189 175.900 -0.294 0.000 1.137 109 Y CA 1.800 59.830 58.100 -0.117 0.000 1.163 109 Y CB -0.428 38.009 38.460 -0.038 0.000 0.988 109 Y HN 0.133 nan 8.280 nan 0.000 0.518 110 A N 0.524 123.201 122.820 -0.237 0.000 1.873 110 A HA -0.226 4.113 4.320 0.032 0.000 0.218 110 A C 2.106 179.540 177.584 -0.249 0.000 1.193 110 A CA 2.242 53.991 52.037 -0.479 0.000 0.629 110 A CB -0.948 17.872 19.000 -0.301 0.000 0.826 110 A HN 0.490 nan 8.150 nan 0.000 0.447 111 I N -1.046 119.444 120.570 -0.134 0.000 2.277 111 I HA -0.136 4.053 4.170 0.032 0.000 0.243 111 I C 2.412 178.526 176.117 -0.006 0.000 1.094 111 I CA 1.240 62.511 61.300 -0.048 0.000 1.393 111 I CB -1.135 36.840 38.000 -0.042 0.000 1.078 111 I HN 0.276 nan 8.210 nan 0.000 0.417 112 M N 0.300 119.849 119.600 -0.084 0.000 2.287 112 M HA -0.014 4.485 4.480 0.032 0.000 0.266 112 M C 1.682 177.886 176.300 -0.159 0.000 1.079 112 M CA 1.374 56.631 55.300 -0.071 0.000 1.146 112 M CB -1.506 31.026 32.600 -0.112 0.000 1.374 112 M HN 0.236 nan 8.290 nan 0.000 0.435 113 N N 0.088 118.577 118.700 -0.352 0.000 2.439 113 N HA -0.009 4.750 4.740 0.032 0.000 0.176 113 N C 1.416 176.709 175.510 -0.362 0.000 1.029 113 N CA 0.742 53.501 53.050 -0.485 0.000 0.886 113 N CB 0.416 38.252 38.487 -1.085 0.000 1.057 113 N HN 0.284 nan 8.380 nan 0.000 0.437 114 V N -3.707 116.001 119.914 -0.343 0.000 3.528 114 V HA 0.601 4.741 4.120 0.032 0.000 0.294 114 V C 0.982 177.001 176.094 -0.126 0.000 1.404 114 V CA 0.165 62.352 62.300 -0.188 0.000 1.065 114 V CB -0.048 31.702 31.823 -0.121 0.000 0.904 114 V HN 0.252 nan 8.190 nan 0.000 0.435 115 G N 0.542 109.265 108.800 -0.127 0.000 2.137 115 G HA2 -0.203 3.776 3.960 0.032 0.000 0.237 115 G HA3 -0.203 3.776 3.960 0.032 0.000 0.237 115 G C 0.060 174.906 174.900 -0.089 0.000 1.002 115 G CA 0.046 45.087 45.100 -0.097 0.000 0.702 115 G HN 0.805 nan 8.290 nan 0.000 0.515 116 V N 0.363 120.229 119.914 -0.080 0.000 2.694 116 V HA 0.267 4.406 4.120 0.032 0.000 0.306 116 V C 1.692 177.748 176.094 -0.063 0.000 1.054 116 V CA 1.598 63.864 62.300 -0.056 0.000 1.161 116 V CB 1.261 33.072 31.823 -0.021 0.000 0.916 116 V HN 0.448 nan 8.190 nan 0.000 0.490 117 T N 2.833 117.324 114.554 -0.105 0.000 3.000 117 T HA 0.160 4.530 4.350 0.032 0.000 0.248 117 T C 0.357 174.936 174.700 -0.202 0.000 1.034 117 T CA 0.413 62.414 62.100 -0.165 0.000 1.060 117 T CB 0.034 68.769 68.868 -0.222 0.000 0.983 117 T HN 0.677 nan 8.240 nan 0.000 0.482 118 H N 0.700 119.833 119.070 0.106 0.000 2.547 118 H HA 0.578 5.154 4.556 0.033 0.000 0.342 118 H C -1.152 174.324 175.328 0.246 0.000 1.048 118 H CA -0.420 55.799 56.048 0.284 0.000 1.204 118 H CB 1.891 31.877 29.762 0.373 0.000 1.493 118 H HN -0.038 nan 8.280 nan 0.000 0.511 119 V N 5.225 125.317 119.914 0.296 0.000 2.409 119 V HA 0.269 4.408 4.120 0.032 0.000 0.291 119 V C -0.199 175.922 176.094 0.045 0.000 1.020 119 V CA -0.623 61.756 62.300 0.132 0.000 0.848 119 V CB 1.334 33.152 31.823 -0.008 0.000 0.990 119 V HN 0.604 nan 8.190 nan 0.000 0.430 120 M N 5.285 124.818 119.600 -0.111 0.000 2.181 120 M HA 0.480 4.980 4.480 0.032 0.000 0.323 120 M C -0.565 175.482 176.300 -0.420 0.000 1.004 120 M CA -0.238 54.784 55.300 -0.463 0.000 0.941 120 M CB 1.828 33.779 32.600 -1.081 0.000 1.579 120 M HN 0.326 nan 8.290 nan 0.000 0.427 121 V N 4.436 124.144 119.914 -0.343 0.000 2.432 121 V HA 0.408 4.548 4.120 0.032 0.000 0.271 121 V C -0.339 175.565 176.094 -0.318 0.000 1.046 121 V CA -0.590 61.547 62.300 -0.273 0.000 0.945 121 V CB 0.782 32.521 31.823 -0.141 0.000 0.992 121 V HN 0.627 nan 8.190 nan 0.000 0.471 122 V N 4.936 124.599 119.914 -0.417 0.000 2.376 122 V HA 0.681 4.821 4.120 0.032 0.000 0.287 122 V C 0.721 176.778 176.094 -0.061 0.000 1.015 122 V CA -0.285 61.818 62.300 -0.330 0.000 0.834 122 V CB 1.164 32.452 31.823 -0.891 0.000 1.001 122 V HN 0.906 nan 8.190 nan 0.000 0.428 123 G N 3.009 111.848 108.800 0.064 0.000 2.537 123 G HA2 0.727 4.706 3.960 0.032 0.000 0.297 123 G HA3 0.727 4.706 3.960 0.032 0.000 0.297 123 G C -0.726 174.334 174.900 0.266 0.000 1.310 123 G CA -0.402 44.783 45.100 0.142 0.000 1.027 123 G HN 1.083 nan 8.290 nan 0.000 0.505 124 H N -3.337 115.813 119.070 0.133 0.000 3.037 124 H HA 0.630 5.207 4.556 0.035 0.000 0.355 124 H C -0.168 175.210 175.328 0.083 0.000 1.263 124 H CA -0.517 55.628 56.048 0.160 0.000 1.129 124 H CB 0.809 30.730 29.762 0.265 0.000 1.861 124 H HN 0.663 nan 8.280 nan 0.000 0.546 125 T N -0.969 113.616 114.554 0.052 0.000 2.899 125 T HA 0.424 4.793 4.350 0.032 0.000 0.295 125 T C 1.311 176.004 174.700 -0.012 0.000 1.033 125 T CA 0.082 62.155 62.100 -0.045 0.000 1.084 125 T CB 0.627 69.474 68.868 -0.034 0.000 0.979 125 T HN 1.812 nan 8.240 nan 0.000 0.532 126 G N -0.075 108.684 108.800 -0.067 0.000 2.137 126 G HA2 -0.260 3.720 3.960 0.032 0.000 0.237 126 G HA3 -0.260 3.720 3.960 0.032 0.000 0.237 126 G C 0.323 175.215 174.900 -0.014 0.000 1.002 126 G CA -0.178 44.921 45.100 -0.001 0.000 0.702 126 G HN 1.251 nan 8.290 nan 0.000 0.515 127 C N 1.671 120.816 119.300 -0.258 0.000 2.540 127 C HA 0.592 5.071 4.460 0.032 0.000 0.377 127 C C 2.227 177.199 174.990 -0.031 0.000 1.274 127 C CA 0.659 59.507 59.018 -0.284 0.000 1.718 127 C CB -0.532 26.914 27.740 -0.489 0.000 2.391 127 C HN 0.880 nan 8.230 nan 0.000 0.565 128 G N 4.488 113.334 108.800 0.076 0.000 2.448 128 G HA2 -0.031 3.949 3.960 0.032 0.000 0.219 128 G HA3 -0.031 3.949 3.960 0.032 0.000 0.219 128 G C 1.534 176.481 174.900 0.079 0.000 1.127 128 G CA 0.983 46.126 45.100 0.071 0.000 0.766 128 G HN 0.969 nan 8.290 nan 0.000 0.552 129 G N 0.413 109.274 108.800 0.101 0.000 2.459 129 G HA2 -0.274 3.705 3.960 0.032 0.000 0.217 129 G HA3 -0.274 3.705 3.960 0.032 0.000 0.217 129 G C 1.855 176.813 174.900 0.096 0.000 1.183 129 G CA 1.371 46.543 45.100 0.119 0.000 0.776 129 G HN 0.438 nan 8.290 nan 0.000 0.552 130 C N 0.231 119.571 119.300 0.066 0.000 2.440 130 C HA 0.098 4.577 4.460 0.032 0.000 0.278 130 C C 2.851 177.902 174.990 0.101 0.000 1.295 130 C CA 0.300 59.361 59.018 0.071 0.000 1.738 130 C CB -0.998 26.757 27.740 0.026 0.000 1.987 130 C HN 0.463 nan 8.230 nan 0.000 0.492 131 I N 1.478 122.080 120.570 0.054 0.000 2.179 131 I HA -0.222 3.967 4.170 0.032 0.000 0.242 131 I C 2.759 178.947 176.117 0.118 0.000 1.088 131 I CA 1.658 62.990 61.300 0.053 0.000 1.357 131 I CB -0.497 37.502 38.000 -0.000 0.000 1.051 131 I HN 0.276 nan 8.210 nan 0.000 0.409 132 A N 0.613 123.494 122.820 0.101 0.000 1.902 132 A HA -0.186 4.154 4.320 0.032 0.000 0.217 132 A C 2.495 180.151 177.584 0.120 0.000 1.181 132 A CA 1.905 54.004 52.037 0.103 0.000 0.623 132 A CB -0.898 18.157 19.000 0.091 0.000 0.818 132 A HN 0.439 nan 8.150 nan 0.000 0.443 133 A N -1.762 121.132 122.820 0.124 0.000 2.067 133 A HA 0.005 4.344 4.320 0.032 0.000 0.219 133 A C 1.947 179.608 177.584 0.128 0.000 1.158 133 A CA 1.343 53.447 52.037 0.112 0.000 0.661 133 A CB -0.665 18.390 19.000 0.091 0.000 0.801 133 A HN 0.623 nan 8.150 nan 0.000 0.452 134 F N 0.450 120.409 119.950 0.016 0.000 2.234 134 F HA -0.110 4.437 4.527 0.033 0.000 0.299 134 F C 1.051 176.845 175.800 -0.011 0.000 1.087 134 F CA 1.821 59.818 58.000 -0.005 0.000 1.340 134 F CB 0.214 39.207 39.000 -0.012 0.000 1.031 134 F HN 0.196 nan 8.300 nan 0.000 0.500 135 D N -0.682 119.803 120.400 0.142 0.000 2.398 135 D HA 0.052 4.711 4.640 0.032 0.000 0.210 135 D C 0.389 176.716 176.300 0.045 0.000 1.094 135 D CA 0.200 54.243 54.000 0.071 0.000 0.839 135 D CB 0.076 40.963 40.800 0.146 0.000 0.963 135 D HN 0.206 nan 8.370 nan 0.000 0.506 136 Q N 1.080 120.918 119.800 0.063 0.000 2.259 136 Q HA 0.318 4.677 4.340 0.032 0.000 0.246 136 Q C -2.244 173.833 176.000 0.128 0.000 0.920 136 Q CA -1.662 54.187 55.803 0.077 0.000 0.895 136 Q CB 1.106 29.886 28.738 0.070 0.000 1.220 136 Q HN 0.041 nan 8.270 nan 0.000 0.439 137 P HA 0.130 nan 4.420 nan 0.000 0.274 137 P C -0.266 177.003 177.300 -0.051 0.000 1.231 137 P CA -0.350 62.790 63.100 0.066 0.000 0.790 137 P CB 0.544 32.258 31.700 0.023 0.000 0.951 138 L N 3.652 124.717 121.223 -0.263 0.000 2.499 138 L HA 0.102 4.462 4.340 0.032 0.000 0.273 138 L C -1.770 175.012 176.870 -0.147 0.000 1.195 138 L CA -1.294 53.353 54.840 -0.323 0.000 0.882 138 L CB -0.215 41.591 42.059 -0.421 0.000 1.133 138 L HN 0.287 nan 8.230 nan 0.000 0.483 139 P HA 0.175 nan 4.420 nan 0.000 0.272 139 P C -0.611 176.649 177.300 -0.067 0.000 1.223 139 P CA -0.342 62.720 63.100 -0.063 0.000 0.784 139 P CB 0.894 32.566 31.700 -0.046 0.000 0.923 140 T N -2.651 111.875 114.554 -0.047 0.000 2.910 140 T HA 0.338 4.707 4.350 0.032 0.000 0.287 140 T C 0.871 175.553 174.700 -0.030 0.000 1.050 140 T CA -0.633 61.443 62.100 -0.041 0.000 1.011 140 T CB 1.068 69.914 68.868 -0.036 0.000 1.195 140 T HN 0.176 nan 8.240 nan 0.000 0.540 141 E N 0.500 120.684 120.200 -0.026 0.000 2.110 141 E HA -0.126 4.243 4.350 0.032 0.000 0.193 141 E C 1.872 178.462 176.600 -0.016 0.000 0.988 141 E CA 1.656 58.044 56.400 -0.020 0.000 0.804 141 E CB -0.393 29.296 29.700 -0.019 0.000 0.745 141 E HN 0.918 nan 8.360 nan 0.000 0.458 142 E N 0.724 120.914 120.200 -0.017 0.000 2.152 142 E HA -0.088 4.281 4.350 0.032 0.000 0.192 142 E C 0.082 176.675 176.600 -0.012 0.000 0.983 142 E CA 0.950 57.343 56.400 -0.013 0.000 0.818 142 E CB -0.204 29.488 29.700 -0.012 0.000 0.758 142 E HN 0.149 nan 8.360 nan 0.000 0.467 143 N N 1.549 120.240 118.700 -0.015 0.000 2.716 143 N HA 0.130 4.890 4.740 0.032 0.000 0.253 143 N C -2.298 173.204 175.510 -0.014 0.000 1.170 143 N CA -1.296 51.747 53.050 -0.012 0.000 0.807 143 N CB 1.894 40.374 38.487 -0.012 0.000 1.183 143 N HN -0.006 nan 8.380 nan 0.000 0.524 144 P HA 0.002 nan 4.420 nan 0.000 0.223 144 P C 0.621 177.919 177.300 -0.003 0.000 1.151 144 P CA 0.979 64.073 63.100 -0.009 0.000 0.787 144 P CB 0.686 32.383 31.700 -0.005 0.000 0.788 145 G N -0.464 108.338 108.800 0.004 0.000 2.581 145 G HA2 0.318 4.297 3.960 0.032 0.000 0.194 145 G HA3 0.318 4.297 3.960 0.032 0.000 0.194 145 G C 1.474 176.381 174.900 0.011 0.000 1.814 145 G CA 0.473 45.576 45.100 0.004 0.000 0.745 145 G HN 0.158 nan 8.290 nan 0.000 0.802 146 G N -0.042 108.766 108.800 0.014 0.000 2.430 146 G HA2 0.305 4.285 3.960 0.032 0.000 0.216 146 G HA3 0.305 4.285 3.960 0.032 0.000 0.216 146 G C 0.869 175.780 174.900 0.017 0.000 1.146 146 G CA 1.936 47.044 45.100 0.014 0.000 0.793 146 G HN 1.052 nan 8.290 nan 0.000 0.537 147 T N -3.619 110.949 114.554 0.024 0.000 2.907 147 T HA 0.561 4.930 4.350 0.032 0.000 0.292 147 T C -2.234 172.488 174.700 0.036 0.000 1.043 147 T CA -1.648 60.468 62.100 0.026 0.000 1.003 147 T CB 2.693 71.578 68.868 0.028 0.000 1.084 147 T HN -0.194 nan 8.240 nan 0.000 0.483 148 P HA -0.093 nan 4.420 nan 0.000 0.216 148 P C 1.662 179.011 177.300 0.083 0.000 1.150 148 P CA 0.417 63.542 63.100 0.042 0.000 0.843 148 P CB 0.007 31.712 31.700 0.009 0.000 0.787 149 L N -0.598 120.668 121.223 0.071 0.000 2.012 149 L HA -0.149 4.210 4.340 0.032 0.000 0.210 149 L C 2.189 179.147 176.870 0.145 0.000 1.073 149 L CA 1.912 56.823 54.840 0.118 0.000 0.748 149 L CB -1.145 40.962 42.059 0.081 0.000 0.891 149 L HN -0.183 nan 8.230 nan 0.000 0.431 150 V N -0.064 119.905 119.914 0.091 0.000 2.358 150 V HA -0.253 3.887 4.120 0.032 0.000 0.246 150 V C 2.705 178.836 176.094 0.061 0.000 1.047 150 V CA 2.032 64.374 62.300 0.069 0.000 1.035 150 V CB -0.682 31.169 31.823 0.045 0.000 0.658 150 V HN 0.460 nan 8.190 nan 0.000 0.452 151 R N -1.024 119.516 120.500 0.067 0.000 2.081 151 R HA -0.189 4.170 4.340 0.032 0.000 0.235 151 R C 2.356 178.701 176.300 0.075 0.000 1.131 151 R CA 1.951 58.084 56.100 0.055 0.000 0.960 151 R CB -0.634 29.697 30.300 0.052 0.000 0.856 151 R HN 0.596 nan 8.270 nan 0.000 0.436 152 Y N 1.701 122.002 120.300 0.003 0.000 2.165 152 Y HA -0.152 4.418 4.550 0.032 0.000 0.286 152 Y C 1.739 177.645 175.900 0.011 0.000 1.155 152 Y CA 1.411 59.514 58.100 0.005 0.000 1.164 152 Y CB -0.170 38.295 38.460 0.008 0.000 0.978 152 Y HN -0.039 nan 8.280 nan 0.000 0.513 153 L N 0.489 121.689 121.223 -0.038 0.000 2.610 153 L HA -0.070 4.290 4.340 0.032 0.000 0.232 153 L C 2.345 179.159 176.870 -0.094 0.000 1.149 153 L CA 0.611 55.393 54.840 -0.097 0.000 0.872 153 L CB -0.531 41.555 42.059 0.046 0.000 0.992 153 L HN 0.315 nan 8.230 nan 0.000 0.447 154 E N 1.543 121.691 120.200 -0.086 0.000 2.065 154 E HA -0.244 4.126 4.350 0.032 0.000 0.201 154 E C -0.568 175.993 176.600 -0.066 0.000 1.016 154 E CA 1.872 58.236 56.400 -0.061 0.000 0.818 154 E CB -0.744 28.924 29.700 -0.053 0.000 0.749 154 E HN 0.346 nan 8.360 nan 0.000 0.453 155 P HA -0.102 nan 4.420 nan 0.000 0.218 155 P C 1.481 178.755 177.300 -0.043 0.000 1.149 155 P CA 1.210 64.268 63.100 -0.069 0.000 0.817 155 P CB -0.122 31.523 31.700 -0.092 0.000 0.785 156 I N -1.542 118.997 120.570 -0.051 0.000 2.353 156 I HA -0.157 4.033 4.170 0.032 0.000 0.248 156 I C 2.215 178.348 176.117 0.025 0.000 1.119 156 I CA 1.015 62.310 61.300 -0.009 0.000 1.417 156 I CB -0.555 37.441 38.000 -0.007 0.000 1.078 156 I HN -0.136 nan 8.210 nan 0.000 0.421 157 I N 0.830 121.415 120.570 0.026 0.000 2.127 157 I HA -0.305 3.885 4.170 0.032 0.000 0.241 157 I C 2.778 178.957 176.117 0.102 0.000 1.075 157 I CA 1.554 62.897 61.300 0.071 0.000 1.334 157 I CB -0.523 37.500 38.000 0.038 0.000 1.040 157 I HN 0.154 nan 8.210 nan 0.000 0.405 158 R N 0.351 120.863 120.500 0.020 0.000 2.083 158 R HA -0.209 4.151 4.340 0.032 0.000 0.237 158 R C 2.350 178.681 176.300 0.051 0.000 1.137 158 R CA 1.491 57.598 56.100 0.012 0.000 0.951 158 R CB -0.854 29.433 30.300 -0.022 0.000 0.851 158 R HN 0.248 nan 8.270 nan 0.000 0.434 159 L N 2.039 123.281 121.223 0.032 0.000 1.997 159 L HA -0.269 4.090 4.340 0.032 0.000 0.216 159 L C 2.297 179.188 176.870 0.035 0.000 1.074 159 L CA 2.070 56.928 54.840 0.030 0.000 0.763 159 L CB -0.580 41.493 42.059 0.023 0.000 0.890 159 L HN -0.022 nan 8.230 nan 0.000 0.434 160 K N -1.214 119.206 120.400 0.035 0.000 2.103 160 K HA -0.212 4.127 4.320 0.032 0.000 0.207 160 K C 2.129 178.665 176.600 -0.107 0.000 1.048 160 K CA 1.880 58.141 56.287 -0.044 0.000 0.930 160 K CB -0.491 31.948 32.500 -0.102 0.000 0.716 160 K HN 0.637 nan 8.250 nan 0.000 0.444 161 H N -0.690 118.328 119.070 -0.086 0.000 2.547 161 H HA 0.035 4.610 4.556 0.032 0.000 0.272 161 H C 1.449 176.744 175.328 -0.055 0.000 0.989 161 H CA 1.211 57.210 56.048 -0.081 0.000 1.214 161 H CB 0.327 30.049 29.762 -0.067 0.000 1.389 161 H HN 0.430 nan 8.280 nan 0.000 0.577 162 S N 0.179 115.911 115.700 0.054 0.000 2.575 162 S HA 0.100 4.589 4.470 0.032 0.000 0.215 162 S C 0.790 175.392 174.600 0.004 0.000 0.966 162 S CA -0.313 57.903 58.200 0.027 0.000 0.911 162 S CB -0.121 63.094 63.200 0.026 0.000 0.780 162 S HN 0.102 nan 8.310 nan 0.000 0.514 163 L N 2.863 124.075 121.223 -0.019 0.000 2.375 163 L HA 0.426 4.786 4.340 0.032 0.000 0.271 163 L C -1.980 174.876 176.870 -0.023 0.000 1.107 163 L CA -2.373 52.458 54.840 -0.016 0.000 0.806 163 L CB 0.237 42.287 42.059 -0.016 0.000 1.146 163 L HN 0.097 nan 8.230 nan 0.000 0.447 164 P HA -0.051 nan 4.420 nan 0.000 0.263 164 P C -0.723 176.569 177.300 -0.014 0.000 1.175 164 P CA -0.217 62.880 63.100 -0.005 0.000 0.761 164 P CB 0.270 31.974 31.700 0.007 0.000 0.794 165 E N 1.875 122.063 120.200 -0.019 0.000 2.452 165 E HA 0.247 4.616 4.350 0.032 0.000 0.261 165 E C 1.090 177.688 176.600 -0.003 0.000 0.987 165 E CA 0.359 56.743 56.400 -0.026 0.000 0.926 165 E CB -0.623 29.064 29.700 -0.022 0.000 0.934 165 E HN 0.820 nan 8.360 nan 0.000 0.452 166 G N 2.663 111.468 108.800 0.007 0.000 2.141 166 G HA2 -0.285 3.695 3.960 0.032 0.000 0.242 166 G HA3 -0.285 3.695 3.960 0.032 0.000 0.242 166 G C 0.104 175.043 174.900 0.066 0.000 0.982 166 G CA 0.098 45.221 45.100 0.038 0.000 0.662 166 G HN 0.666 nan 8.290 nan 0.000 0.527 167 S N 1.527 117.272 115.700 0.076 0.000 2.560 167 S HA 0.437 4.927 4.470 0.032 0.000 0.284 167 S C 0.576 175.308 174.600 0.221 0.000 1.327 167 S CA 0.436 58.706 58.200 0.117 0.000 1.055 167 S CB 0.999 64.262 63.200 0.106 0.000 0.868 167 S HN 0.731 nan 8.310 nan 0.000 0.506 168 D N 0.985 121.466 120.400 0.135 0.000 2.478 168 D HA 0.257 4.916 4.640 0.032 0.000 0.263 168 D C 1.232 177.497 176.300 -0.058 0.000 1.153 168 D CA -0.872 53.151 54.000 0.039 0.000 1.038 168 D CB -0.085 40.688 40.800 -0.044 0.000 1.120 168 D HN 0.183 nan 8.370 nan 0.000 0.564 169 V N 0.645 120.304 119.914 -0.424 0.000 2.332 169 V HA -0.275 3.865 4.120 0.032 0.000 0.248 169 V C 2.047 178.057 176.094 -0.139 0.000 1.055 169 V CA 2.247 64.278 62.300 -0.448 0.000 1.038 169 V CB -1.124 30.371 31.823 -0.547 0.000 0.651 169 V HN 0.532 nan 8.190 nan 0.000 0.450 170 N N -0.151 118.483 118.700 -0.110 0.000 2.223 170 N HA -0.190 4.570 4.740 0.032 0.000 0.185 170 N C 1.450 176.955 175.510 -0.008 0.000 1.016 170 N CA 1.302 54.319 53.050 -0.055 0.000 0.863 170 N CB -0.162 38.295 38.487 -0.050 0.000 0.983 170 N HN 0.521 nan 8.380 nan 0.000 0.429 171 D N 1.139 121.549 120.400 0.016 0.000 2.092 171 D HA -0.155 4.504 4.640 0.032 0.000 0.193 171 D C 2.016 178.354 176.300 0.064 0.000 0.994 171 D CA 0.723 54.751 54.000 0.046 0.000 0.828 171 D CB -0.494 40.346 40.800 0.066 0.000 0.963 171 D HN 0.135 nan 8.370 nan 0.000 0.450 172 L N 1.099 122.386 121.223 0.106 0.000 2.013 172 L HA -0.153 4.206 4.340 0.032 0.000 0.212 172 L C 2.266 179.173 176.870 0.062 0.000 1.073 172 L CA 1.351 56.260 54.840 0.115 0.000 0.753 172 L CB -0.636 41.556 42.059 0.221 0.000 0.890 172 L HN 0.011 nan 8.230 nan 0.000 0.432 173 I N -0.761 119.828 120.570 0.031 0.000 2.163 173 I HA -0.353 3.836 4.170 0.032 0.000 0.243 173 I C 2.448 178.576 176.117 0.018 0.000 1.085 173 I CA 1.564 62.864 61.300 0.001 0.000 1.347 173 I CB -0.295 37.677 38.000 -0.048 0.000 1.044 173 I HN 0.253 nan 8.210 nan 0.000 0.408 174 K N 0.205 120.620 120.400 0.024 0.000 2.057 174 K HA -0.146 4.193 4.320 0.032 0.000 0.206 174 K C 2.056 178.679 176.600 0.038 0.000 1.050 174 K CA 1.036 57.344 56.287 0.035 0.000 0.935 174 K CB -0.034 32.487 32.500 0.035 0.000 0.715 174 K HN 0.186 nan 8.250 nan 0.000 0.439 175 E N 0.698 120.922 120.200 0.039 0.000 2.204 175 E HA -0.166 4.203 4.350 0.032 0.000 0.194 175 E C 1.636 178.256 176.600 0.034 0.000 0.989 175 E CA 0.878 57.300 56.400 0.037 0.000 0.824 175 E CB -0.243 29.480 29.700 0.039 0.000 0.756 175 E HN 0.259 nan 8.360 nan 0.000 0.477 176 N N 0.688 119.409 118.700 0.035 0.000 2.142 176 N HA -0.128 4.631 4.740 0.032 0.000 0.186 176 N C 1.763 177.291 175.510 0.030 0.000 1.023 176 N CA 1.076 54.144 53.050 0.031 0.000 0.852 176 N CB -0.035 38.471 38.487 0.032 0.000 0.998 176 N HN -0.094 nan 8.380 nan 0.000 0.424 177 V N 0.846 120.778 119.914 0.031 0.000 2.343 177 V HA -0.219 3.921 4.120 0.032 0.000 0.247 177 V C 2.125 178.231 176.094 0.020 0.000 1.051 177 V CA 1.720 64.036 62.300 0.026 0.000 1.036 177 V CB -0.485 31.362 31.823 0.039 0.000 0.654 177 V HN 0.379 nan 8.190 nan 0.000 0.451 178 K N -0.413 120.004 120.400 0.027 0.000 2.147 178 K HA -0.180 4.159 4.320 0.032 0.000 0.205 178 K C 2.147 178.757 176.600 0.016 0.000 1.049 178 K CA 1.863 58.164 56.287 0.024 0.000 0.936 178 K CB -0.244 32.275 32.500 0.031 0.000 0.722 178 K HN 0.484 nan 8.250 nan 0.000 0.446 179 M N 0.480 120.092 119.600 0.021 0.000 2.123 179 M HA -0.061 4.438 4.480 0.032 0.000 0.263 179 M C 2.195 178.511 176.300 0.027 0.000 1.069 179 M CA 1.481 56.794 55.300 0.022 0.000 1.133 179 M CB -0.062 32.551 32.600 0.022 0.000 1.356 179 M HN 0.128 nan 8.290 nan 0.000 0.415 180 A N 0.123 122.963 122.820 0.033 0.000 1.908 180 A HA -0.134 4.205 4.320 0.032 0.000 0.218 180 A C 2.071 179.643 177.584 -0.021 0.000 1.181 180 A CA 2.080 54.146 52.037 0.049 0.000 0.627 180 A CB -1.294 17.742 19.000 0.060 0.000 0.818 180 A HN 0.439 nan 8.150 nan 0.000 0.445 181 V N 0.026 119.915 119.914 -0.042 0.000 2.287 181 V HA -0.271 3.868 4.120 0.032 0.000 0.248 181 V C 2.759 178.803 176.094 -0.083 0.000 1.053 181 V CA 2.344 64.594 62.300 -0.085 0.000 1.027 181 V CB -0.821 30.970 31.823 -0.055 0.000 0.646 181 V HN 0.564 nan 8.190 nan 0.000 0.447 182 K N -0.240 120.140 120.400 -0.034 0.000 2.103 182 K HA -0.148 4.191 4.320 0.032 0.000 0.207 182 K C 1.950 178.530 176.600 -0.034 0.000 1.048 182 K CA 1.400 57.673 56.287 -0.023 0.000 0.930 182 K CB -0.787 31.715 32.500 0.004 0.000 0.716 182 K HN 0.648 nan 8.250 nan 0.000 0.444 183 N N 0.337 119.036 118.700 -0.002 0.000 2.188 183 N HA -0.073 4.686 4.740 0.032 0.000 0.184 183 N C 1.794 177.283 175.510 -0.034 0.000 1.018 183 N CA 1.301 54.396 53.050 0.075 0.000 0.858 183 N CB -0.548 38.090 38.487 0.251 0.000 0.989 183 N HN 0.111 nan 8.380 nan 0.000 0.426 184 V N 0.777 120.490 119.914 -0.336 0.000 2.295 184 V HA -0.146 3.993 4.120 0.032 0.000 0.246 184 V C 2.437 178.277 176.094 -0.424 0.000 1.049 184 V CA 1.099 62.985 62.300 -0.689 0.000 1.024 184 V CB -0.498 30.895 31.823 -0.716 0.000 0.648 184 V HN 0.051 nan 8.190 nan 0.000 0.447 185 V N 0.702 120.432 119.914 -0.306 0.000 2.407 185 V HA -0.216 3.924 4.120 0.032 0.000 0.248 185 V C 2.038 177.935 176.094 -0.329 0.000 1.055 185 V CA 1.943 64.032 62.300 -0.351 0.000 1.049 185 V CB -0.790 30.959 31.823 -0.123 0.000 0.662 185 V HN 0.588 nan 8.190 nan 0.000 0.455 186 N N 0.565 119.160 118.700 -0.175 0.000 2.521 186 N HA -0.010 4.749 4.740 0.032 0.000 0.188 186 N C 0.870 176.313 175.510 -0.113 0.000 1.146 186 N CA 0.582 53.563 53.050 -0.115 0.000 0.893 186 N CB -0.161 38.302 38.487 -0.041 0.000 0.975 186 N HN 0.659 nan 8.380 nan 0.000 0.451 187 S N 0.148 115.760 115.700 -0.146 0.000 2.592 187 S HA 0.270 4.759 4.470 0.032 0.000 0.271 187 S C -1.631 172.877 174.600 -0.154 0.000 1.326 187 S CA -1.069 57.082 58.200 -0.081 0.000 1.024 187 S CB 1.730 64.914 63.200 -0.026 0.000 0.921 187 S HN -0.152 nan 8.310 nan 0.000 0.527 188 P HA -0.087 nan 4.420 nan 0.000 0.216 188 P C 1.482 178.675 177.300 -0.178 0.000 1.150 188 P CA 1.492 64.518 63.100 -0.123 0.000 0.843 188 P CB -0.286 31.368 31.700 -0.077 0.000 0.787 189 T N -0.496 113.957 114.554 -0.169 0.000 2.684 189 T HA -0.140 4.229 4.350 0.032 0.000 0.267 189 T C 1.685 176.178 174.700 -0.344 0.000 1.036 189 T CA 1.142 63.111 62.100 -0.219 0.000 1.148 189 T CB -0.658 68.118 68.868 -0.154 0.000 0.863 189 T HN -0.035 nan 8.240 nan 0.000 0.436 190 I N 1.033 121.341 120.570 -0.438 0.000 2.333 190 I HA -0.033 4.157 4.170 0.032 0.000 0.246 190 I C 2.601 178.215 176.117 -0.839 0.000 1.106 190 I CA 1.133 61.986 61.300 -0.746 0.000 1.411 190 I CB -1.214 36.234 38.000 -0.921 0.000 1.082 190 I HN 0.211 nan 8.210 nan 0.000 0.420 191 Q N 0.612 120.078 119.800 -0.558 0.000 2.084 191 Q HA -0.098 4.261 4.340 0.032 0.000 0.202 191 Q C 2.307 178.179 176.000 -0.212 0.000 0.978 191 Q CA 1.675 57.276 55.803 -0.336 0.000 0.844 191 Q CB -0.814 27.804 28.738 -0.200 0.000 0.898 191 Q HN 0.545 nan 8.270 nan 0.000 0.426 192 G N 0.804 109.461 108.800 -0.238 0.000 2.446 192 G HA2 -0.211 3.768 3.960 0.032 0.000 0.217 192 G HA3 -0.211 3.768 3.960 0.032 0.000 0.217 192 G C 1.564 176.302 174.900 -0.269 0.000 1.168 192 G CA 1.339 46.307 45.100 -0.220 0.000 0.771 192 G HN 0.465 nan 8.290 nan 0.000 0.551 193 A N -0.180 122.415 122.820 -0.376 0.000 1.933 193 A HA -0.011 4.328 4.320 0.032 0.000 0.218 193 A C 2.203 179.780 177.584 -0.011 0.000 1.175 193 A CA 1.549 53.342 52.037 -0.407 0.000 0.628 193 A CB -0.534 18.230 19.000 -0.393 0.000 0.814 193 A HN 0.464 nan 8.150 nan 0.000 0.444 194 W N -0.054 121.133 121.300 -0.188 0.000 2.409 194 W HA -0.001 4.677 4.660 0.031 0.000 0.299 194 W C 2.215 178.642 176.519 -0.153 0.000 1.203 194 W CA 0.623 57.859 57.345 -0.181 0.000 1.298 194 W CB -1.057 28.281 29.460 -0.203 0.000 1.127 194 W HN 0.632 nan 8.180 nan 0.000 0.528 195 E N 0.091 120.348 120.200 0.096 0.000 2.070 195 E HA -0.265 4.105 4.350 0.032 0.000 0.197 195 E C 2.075 178.685 176.600 0.017 0.000 1.004 195 E CA 1.858 58.273 56.400 0.026 0.000 0.805 195 E CB 0.004 29.698 29.700 -0.011 0.000 0.744 195 E HN 0.096 nan 8.360 nan 0.000 0.451 196 Q N -0.225 119.578 119.800 0.006 0.000 2.083 196 Q HA -0.070 4.289 4.340 0.032 0.000 0.198 196 Q C 2.172 178.236 176.000 0.108 0.000 0.969 196 Q CA 1.247 57.075 55.803 0.041 0.000 0.838 196 Q CB -0.385 28.356 28.738 0.005 0.000 0.900 196 Q HN 0.383 nan 8.270 nan 0.000 0.436 197 A N 1.435 124.341 122.820 0.143 0.000 1.908 197 A HA -0.213 4.126 4.320 0.032 0.000 0.218 197 A C 2.180 179.804 177.584 0.066 0.000 1.181 197 A CA 1.491 53.604 52.037 0.127 0.000 0.627 197 A CB -0.487 18.578 19.000 0.108 0.000 0.818 197 A HN 0.260 nan 8.150 nan 0.000 0.445 198 R N -0.435 120.071 120.500 0.010 0.000 2.127 198 R HA -0.103 4.257 4.340 0.032 0.000 0.238 198 R C 1.679 178.024 176.300 0.076 0.000 1.134 198 R CA 1.655 57.771 56.100 0.027 0.000 0.975 198 R CB -0.203 30.076 30.300 -0.036 0.000 0.865 198 R HN 0.466 nan 8.270 nan 0.000 0.447 199 K N -0.779 119.655 120.400 0.057 0.000 2.487 199 K HA 0.082 4.421 4.320 0.032 0.000 0.192 199 K C 0.724 177.358 176.600 0.056 0.000 1.027 199 K CA 0.514 56.832 56.287 0.052 0.000 1.054 199 K CB 0.726 33.250 32.500 0.039 0.000 0.824 199 K HN 0.358 nan 8.250 nan 0.000 0.510 200 G N 1.808 110.650 108.800 0.069 0.000 2.147 200 G HA2 -0.289 3.690 3.960 0.032 0.000 0.244 200 G HA3 -0.289 3.690 3.960 0.032 0.000 0.244 200 G C 0.250 175.187 174.900 0.063 0.000 1.005 200 G CA 0.367 45.503 45.100 0.061 0.000 0.713 200 G HN 0.483 nan 8.290 nan 0.000 0.515 201 E N -1.594 118.661 120.200 0.091 0.000 2.481 201 E HA 0.477 4.847 4.350 0.032 0.000 0.198 201 E C -0.131 176.594 176.600 0.209 0.000 1.027 201 E CA -0.189 56.276 56.400 0.108 0.000 0.900 201 E CB 0.684 30.436 29.700 0.088 0.000 0.993 201 E HN 0.417 nan 8.360 nan 0.000 0.482 202 F N 1.134 121.079 119.950 -0.009 0.000 2.665 202 F HA 0.219 4.765 4.527 0.032 0.000 0.308 202 F C -0.934 174.859 175.800 -0.012 0.000 1.112 202 F CA -1.367 56.622 58.000 -0.017 0.000 0.972 202 F CB 1.160 40.145 39.000 -0.025 0.000 1.295 202 F HN -0.243 nan 8.300 nan 0.000 0.440 203 R N 3.099 123.263 120.500 -0.560 0.000 2.734 203 R HA 0.202 4.561 4.340 0.032 0.000 0.266 203 R C -0.816 175.443 176.300 -0.069 0.000 1.044 203 R CA -0.334 55.590 56.100 -0.293 0.000 1.128 203 R CB 0.314 30.384 30.300 -0.384 0.000 1.010 203 R HN 0.660 nan 8.270 nan 0.000 0.461 204 E N 1.495 121.684 120.200 -0.018 0.000 2.376 204 E HA 0.106 4.475 4.350 0.032 0.000 0.266 204 E C -0.088 176.405 176.600 -0.178 0.000 1.009 204 E CA -0.335 56.006 56.400 -0.098 0.000 0.902 204 E CB 1.218 30.879 29.700 -0.065 0.000 0.972 204 E HN 0.508 nan 8.360 nan 0.000 0.439 205 V N 0.651 120.425 119.914 -0.234 0.000 2.628 205 V HA 0.664 4.804 4.120 0.032 0.000 0.306 205 V C -0.872 174.979 176.094 -0.405 0.000 1.045 205 V CA -0.878 61.317 62.300 -0.176 0.000 0.905 205 V CB 0.860 32.705 31.823 0.037 0.000 0.997 205 V HN 0.454 nan 8.190 nan 0.000 0.436 206 F N 2.029 121.992 119.950 0.022 0.000 2.546 206 F HA 0.829 5.375 4.527 0.032 0.000 0.320 206 F C -0.083 175.631 175.800 -0.142 0.000 1.076 206 F CA -1.004 56.978 58.000 -0.030 0.000 0.928 206 F CB 2.458 41.426 39.000 -0.054 0.000 1.189 206 F HN 0.425 nan 8.300 nan 0.000 0.465 207 V N 1.689 121.543 119.914 -0.101 0.000 2.540 207 V HA 0.500 4.640 4.120 0.032 0.000 0.302 207 V C -0.958 174.907 176.094 -0.382 0.000 1.035 207 V CA -0.838 61.352 62.300 -0.185 0.000 0.873 207 V CB 1.610 33.369 31.823 -0.107 0.000 0.992 207 V HN 0.760 nan 8.190 nan 0.000 0.428 208 H N 1.249 120.260 119.070 -0.097 0.000 2.747 208 H HA 0.778 5.354 4.556 0.034 0.000 0.371 208 H C 0.240 175.432 175.328 -0.226 0.000 1.161 208 H CA -0.342 55.615 56.048 -0.151 0.000 1.167 208 H CB 2.127 31.729 29.762 -0.267 0.000 1.732 208 H HN 0.909 nan 8.280 nan 0.000 0.544 209 G N 1.037 109.866 108.800 0.049 0.000 2.487 209 G HA2 0.420 4.399 3.960 0.032 0.000 0.314 209 G HA3 0.420 4.399 3.960 0.032 0.000 0.314 209 G C -1.626 173.454 174.900 0.299 0.000 1.267 209 G CA -0.412 44.722 45.100 0.056 0.000 0.937 209 G HN 0.266 nan 8.290 nan 0.000 0.481 210 W N 1.077 122.353 121.300 -0.041 0.000 2.882 210 W HA 0.704 5.381 4.660 0.028 0.000 0.345 210 W C -1.007 175.494 176.519 -0.030 0.000 1.125 210 W CA -1.406 55.912 57.345 -0.045 0.000 1.167 210 W CB 2.165 31.561 29.460 -0.107 0.000 1.431 210 W HN 0.435 nan 8.180 nan 0.000 0.543 211 L N 2.625 123.984 121.223 0.226 0.000 2.409 211 L HA 0.453 4.812 4.340 0.032 0.000 0.272 211 L C -1.525 175.469 176.870 0.207 0.000 0.980 211 L CA -0.821 54.123 54.840 0.173 0.000 0.826 211 L CB 1.261 43.379 42.059 0.099 0.000 1.268 211 L HN 0.285 nan 8.230 nan 0.000 0.407 212 Y N 4.137 124.518 120.300 0.135 0.000 2.404 212 Y HA 0.370 4.940 4.550 0.033 0.000 0.344 212 Y C -0.356 175.617 175.900 0.121 0.000 0.995 212 Y CA -0.503 57.681 58.100 0.140 0.000 1.201 212 Y CB 0.608 39.196 38.460 0.213 0.000 1.151 212 Y HN 0.693 nan 8.280 nan 0.000 0.517 213 D N 5.975 126.192 120.400 -0.306 0.000 2.347 213 D HA 0.078 4.738 4.640 0.032 0.000 0.235 213 D C 0.546 176.523 176.300 -0.538 0.000 1.149 213 D CA -0.159 53.661 54.000 -0.300 0.000 0.850 213 D CB 0.963 41.659 40.800 -0.172 0.000 1.061 213 D HN 0.629 nan 8.370 nan 0.000 0.487 214 L N 3.015 124.014 121.223 -0.374 0.000 2.131 214 L HA -0.133 4.227 4.340 0.032 0.000 0.210 214 L C 2.351 179.104 176.870 -0.195 0.000 1.092 214 L CA 1.275 55.937 54.840 -0.297 0.000 0.759 214 L CB -0.797 41.220 42.059 -0.069 0.000 0.903 214 L HN 0.379 nan 8.230 nan 0.000 0.435 215 S N -1.373 114.238 115.700 -0.149 0.000 2.419 215 S HA -0.144 4.346 4.470 0.032 0.000 0.233 215 S C 1.715 176.259 174.600 -0.093 0.000 1.016 215 S CA 1.638 59.780 58.200 -0.096 0.000 0.974 215 S CB -0.284 62.870 63.200 -0.077 0.000 0.786 215 S HN 0.739 nan 8.310 nan 0.000 0.492 216 T N -4.305 110.170 114.554 -0.131 0.000 2.969 216 T HA 0.493 4.862 4.350 0.032 0.000 0.258 216 T C 1.400 176.052 174.700 -0.080 0.000 0.962 216 T CA 0.753 62.798 62.100 -0.091 0.000 0.903 216 T CB 0.529 69.350 68.868 -0.078 0.000 1.177 216 T HN 0.510 nan 8.240 nan 0.000 0.511 217 G N 1.999 110.703 108.800 -0.159 0.000 2.176 217 G HA2 -0.217 3.762 3.960 0.032 0.000 0.253 217 G HA3 -0.217 3.762 3.960 0.032 0.000 0.253 217 G C -0.225 174.755 174.900 0.133 0.000 0.979 217 G CA -0.136 44.967 45.100 0.006 0.000 0.641 217 G HN 0.617 nan 8.290 nan 0.000 0.530 218 N N 0.317 119.002 118.700 -0.025 0.000 2.479 218 N HA 0.538 5.297 4.740 0.032 0.000 0.285 218 N C 0.291 175.848 175.510 0.079 0.000 1.075 218 N CA -0.312 52.755 53.050 0.029 0.000 0.967 218 N CB 1.190 39.655 38.487 -0.037 0.000 1.137 218 N HN 0.285 nan 8.380 nan 0.000 0.472 219 I N 1.641 122.265 120.570 0.090 0.000 2.416 219 I HA 0.078 4.267 4.170 0.032 0.000 0.288 219 I C -0.030 175.974 176.117 -0.187 0.000 1.051 219 I CA -0.413 60.884 61.300 -0.005 0.000 1.375 219 I CB 0.698 38.600 38.000 -0.163 0.000 1.407 219 I HN 0.015 nan 8.210 nan 0.000 0.516 220 V N 5.772 125.606 119.914 -0.133 0.000 2.398 220 V HA 0.170 4.310 4.120 0.032 0.000 0.286 220 V C 0.035 176.028 176.094 -0.169 0.000 1.026 220 V CA -0.681 61.539 62.300 -0.133 0.000 0.868 220 V CB 1.570 33.368 31.823 -0.042 0.000 0.982 220 V HN 0.596 nan 8.190 nan 0.000 0.443 221 D N 3.839 124.115 120.400 -0.206 0.000 2.343 221 D HA 0.176 4.835 4.640 0.032 0.000 0.255 221 D C 0.904 177.256 176.300 0.086 0.000 1.187 221 D CA 0.022 53.993 54.000 -0.049 0.000 0.875 221 D CB 1.419 42.198 40.800 -0.035 0.000 1.136 221 D HN 0.463 nan 8.370 nan 0.000 0.469 222 L N 3.045 124.374 121.223 0.177 0.000 2.610 222 L HA 0.028 4.387 4.340 0.032 0.000 0.232 222 L C 0.358 177.307 176.870 0.131 0.000 1.149 222 L CA -0.010 54.909 54.840 0.131 0.000 0.872 222 L CB -0.855 41.281 42.059 0.127 0.000 0.992 222 L HN 0.503 nan 8.230 nan 0.000 0.447 223 N N -0.307 118.495 118.700 0.170 0.000 2.688 223 N HA -0.151 4.609 4.740 0.032 0.000 0.258 223 N C 0.146 175.735 175.510 0.132 0.000 1.016 223 N CA 0.459 53.611 53.050 0.170 0.000 0.747 223 N CB -0.774 37.800 38.487 0.146 0.000 0.895 223 N HN 0.299 nan 8.380 nan 0.000 0.543 224 V N -3.361 116.617 119.914 0.107 0.000 2.909 224 V HA 0.268 4.407 4.120 0.032 0.000 0.362 224 V C 0.664 176.736 176.094 -0.037 0.000 1.356 224 V CA -0.443 61.886 62.300 0.048 0.000 1.195 224 V CB 0.850 32.702 31.823 0.049 0.000 1.256 224 V HN 0.181 nan 8.190 nan 0.000 0.567 225 T N 2.668 117.150 114.554 -0.120 0.000 2.901 225 T HA 0.386 4.755 4.350 0.032 0.000 0.301 225 T C -0.151 174.183 174.700 -0.611 0.000 1.012 225 T CA 0.567 62.419 62.100 -0.412 0.000 1.135 225 T CB 0.792 69.314 68.868 -0.577 0.000 0.936 225 T HN 0.700 nan 8.240 nan 0.000 0.539 226 Q N 0.787 120.355 119.800 -0.386 0.000 2.394 226 Q HA 0.671 5.031 4.340 0.032 0.000 0.273 226 Q C 0.056 175.961 176.000 -0.159 0.000 1.089 226 Q CA -1.001 54.661 55.803 -0.236 0.000 0.812 226 Q CB 2.630 31.394 28.738 0.044 0.000 1.353 226 Q HN 0.833 nan 8.270 nan 0.000 0.438 227 G N 0.436 108.992 108.800 -0.406 0.000 3.086 227 G HA2 0.479 4.459 3.960 0.032 0.000 0.282 227 G HA3 0.479 4.459 3.960 0.032 0.000 0.282 227 G C -2.395 171.439 174.900 -1.777 0.000 1.343 227 G CA -1.119 43.449 45.100 -0.886 0.000 0.895 227 G HN 0.330 nan 8.290 nan 0.000 0.557 228 P HA 0.060 nan 4.420 nan 0.000 0.226 228 P C 0.025 176.704 177.300 -1.034 0.000 1.153 228 P CA 0.904 63.074 63.100 -1.550 0.000 0.777 228 P CB 0.079 31.230 31.700 -0.915 0.000 0.794 229 H N -1.978 116.853 119.070 -0.398 0.000 2.621 229 H HA 0.254 4.829 4.556 0.032 0.000 0.360 229 H C -1.478 173.797 175.328 -0.088 0.000 1.163 229 H CA -1.967 53.976 56.048 -0.176 0.000 1.194 229 H CB 0.753 30.473 29.762 -0.070 0.000 1.649 229 H HN -0.270 nan 8.280 nan 0.000 0.532 230 P HA -0.227 nan 4.420 nan 0.000 0.219 230 P C -0.124 177.308 177.300 0.219 0.000 1.158 230 P CA 1.465 64.622 63.100 0.095 0.000 0.895 230 P CB 0.215 31.960 31.700 0.075 0.000 0.792 231 F N 0.000 119.968 119.950 0.031 0.000 2.286 231 F HA 0.000 4.546 4.527 0.031 0.000 0.279 231 F CA 0.000 58.030 58.000 0.051 0.000 1.383 231 F CB 0.000 39.038 39.000 0.063 0.000 1.145 231 F HN 0.000 nan 8.300 nan 0.000 0.574