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 3caj_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.379 175.328 0.085 0.000 0.993 3 H CA 0.000 56.057 56.048 0.015 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 H N -0.050 118.925 119.070 -0.157 0.000 2.815 4 H HA 0.025 4.562 4.556 -0.031 0.000 0.273 4 H C -0.977 174.198 175.328 -0.254 0.000 1.222 4 H CA -0.045 55.911 56.048 -0.153 0.000 1.837 4 H CB -0.176 29.447 29.762 -0.232 0.000 1.998 4 H HN 0.691 nan 8.280 nan 0.000 0.488 5 W N 4.630 125.762 121.300 -0.280 0.000 2.148 5 W HA 0.489 5.131 4.660 -0.030 0.000 0.347 5 W C -0.231 176.229 176.519 -0.098 0.000 1.288 5 W CA 0.521 57.771 57.345 -0.158 0.000 1.252 5 W CB -0.053 29.153 29.460 -0.423 0.000 1.156 5 W HN 0.785 nan 8.180 nan 0.000 0.580 6 G N 1.407 110.292 108.800 0.141 0.000 2.694 6 G HA2 0.377 4.297 3.960 -0.067 0.000 0.246 6 G HA3 0.377 4.297 3.960 -0.067 0.000 0.246 6 G C -1.786 173.029 174.900 -0.140 0.000 1.205 6 G CA -0.714 44.239 45.100 -0.245 0.000 0.891 6 G HN 0.468 nan 8.290 nan 0.000 0.515 7 Y N 0.842 121.089 120.300 -0.089 0.000 2.707 7 Y HA 0.468 4.971 4.550 -0.079 0.000 0.249 7 Y C 1.463 177.300 175.900 -0.105 0.000 1.166 7 Y CA -0.191 57.878 58.100 -0.052 0.000 1.184 7 Y CB 1.040 39.465 38.460 -0.058 0.000 1.240 7 Y HN 0.661 nan 8.280 nan 0.000 0.547 8 G N 0.061 108.853 108.800 -0.013 0.000 2.543 8 G HA2 0.150 4.070 3.960 -0.067 0.000 0.290 8 G HA3 0.150 4.070 3.960 -0.067 0.000 0.290 8 G C 0.831 175.729 174.900 -0.004 0.000 1.310 8 G CA -0.318 44.784 45.100 0.003 0.000 1.025 8 G HN 0.094 nan 8.290 nan 0.000 0.502 9 K N -1.000 119.395 120.400 -0.008 0.000 2.097 9 K HA -0.084 4.195 4.320 -0.067 0.000 0.206 9 K C 1.876 178.351 176.600 -0.208 0.000 1.049 9 K CA 1.706 57.920 56.287 -0.121 0.000 0.933 9 K CB -0.292 32.084 32.500 -0.206 0.000 0.717 9 K HN 0.606 nan 8.250 nan 0.000 0.442 10 H N -1.176 117.873 119.070 -0.036 0.000 2.551 10 H HA 0.200 4.715 4.556 -0.069 0.000 0.271 10 H C 0.111 175.133 175.328 -0.511 0.000 0.984 10 H CA 0.651 56.565 56.048 -0.224 0.000 1.164 10 H CB 0.256 29.970 29.762 -0.080 0.000 1.437 10 H HN 0.371 nan 8.280 nan 0.000 0.550 11 N N -0.564 118.035 118.700 -0.168 0.000 2.167 11 N HA 0.098 4.798 4.740 -0.067 0.000 0.234 11 N C 0.695 176.294 175.510 0.149 0.000 1.312 11 N CA 0.194 53.192 53.050 -0.088 0.000 0.861 11 N CB -0.064 38.277 38.487 -0.242 0.000 1.217 11 N HN 0.154 nan 8.380 nan 0.000 0.504 12 G N 1.406 110.260 108.800 0.090 0.000 2.611 12 G HA2 0.283 4.203 3.960 -0.067 0.000 0.273 12 G HA3 0.283 4.203 3.960 -0.067 0.000 0.273 12 G C -1.461 173.047 174.900 -0.653 0.000 1.305 12 G CA -1.028 43.997 45.100 -0.124 0.000 1.010 12 G HN -0.067 nan 8.290 nan 0.000 0.509 13 P HA -0.135 nan 4.420 nan 0.000 0.217 13 P C 1.515 178.310 177.300 -0.841 0.000 1.151 13 P CA 1.191 63.213 63.100 -1.796 0.000 0.849 13 P CB 0.227 31.235 31.700 -1.152 0.000 0.787 14 E N -2.058 117.857 120.200 -0.474 0.000 2.478 14 E HA -0.131 4.179 4.350 -0.067 0.000 0.198 14 E C 1.529 178.017 176.600 -0.187 0.000 1.046 14 E CA 0.877 57.108 56.400 -0.281 0.000 0.870 14 E CB -0.624 28.896 29.700 -0.300 0.000 0.818 14 E HN 0.547 nan 8.360 nan 0.000 0.527 15 H N -1.929 117.094 119.070 -0.078 0.000 2.639 15 H HA 0.017 4.534 4.556 -0.066 0.000 0.267 15 H C 1.300 176.706 175.328 0.131 0.000 0.958 15 H CA 0.013 56.084 56.048 0.039 0.000 1.221 15 H CB 0.158 29.977 29.762 0.096 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.512 16 W N 1.998 123.376 121.300 0.130 0.000 2.325 16 W HA -0.185 4.436 4.660 -0.065 0.000 0.299 16 W C 2.478 179.068 176.519 0.117 0.000 1.215 16 W CA 1.530 58.954 57.345 0.132 0.000 1.244 16 W CB -1.371 28.114 29.460 0.041 0.000 1.140 16 W HN 0.579 nan 8.180 nan 0.000 0.523 17 H N -0.579 118.667 119.070 0.293 0.000 2.457 17 H HA -0.085 4.432 4.556 -0.066 0.000 0.297 17 H C 1.848 177.240 175.328 0.106 0.000 1.092 17 H CA 2.003 58.155 56.048 0.174 0.000 1.309 17 H CB -0.713 29.103 29.762 0.090 0.000 1.382 17 H HN 0.055 nan 8.280 nan 0.000 0.535 18 K N -0.069 120.027 120.400 -0.508 0.000 2.026 18 K HA -0.124 4.155 4.320 -0.067 0.000 0.208 18 K C 1.336 177.812 176.600 -0.206 0.000 1.048 18 K CA 1.633 57.721 56.287 -0.331 0.000 0.929 18 K CB 0.058 32.378 32.500 -0.300 0.000 0.713 18 K HN 0.326 nan 8.250 nan 0.000 0.439 19 D N -0.988 119.253 120.400 -0.265 0.000 2.327 19 D HA 0.034 4.634 4.640 -0.067 0.000 0.205 19 D C -0.374 175.394 176.300 -0.886 0.000 0.989 19 D CA 0.666 54.309 54.000 -0.595 0.000 0.873 19 D CB 0.413 40.734 40.800 -0.799 0.000 0.955 19 D HN 0.009 nan 8.370 nan 0.000 0.515 20 F N 0.585 120.515 119.950 -0.034 0.000 2.550 20 F HA 0.287 4.772 4.527 -0.070 0.000 0.348 20 F C -1.618 174.203 175.800 0.035 0.000 1.219 20 F CA -2.040 55.941 58.000 -0.031 0.000 1.203 20 F CB 1.649 40.587 39.000 -0.102 0.000 1.436 20 F HN -0.204 nan 8.300 nan 0.000 0.541 21 P HA -0.250 nan 4.420 nan 0.000 0.218 21 P C 1.838 179.221 177.300 0.138 0.000 1.146 21 P CA 1.426 64.609 63.100 0.137 0.000 0.820 21 P CB 0.668 32.414 31.700 0.077 0.000 0.778 22 I N -0.832 119.819 120.570 0.135 0.000 3.010 22 I HA -0.159 3.971 4.170 -0.067 0.000 0.271 22 I C 2.018 178.204 176.117 0.116 0.000 1.293 22 I CA 0.608 61.971 61.300 0.106 0.000 1.452 22 I CB -0.238 37.815 38.000 0.089 0.000 1.082 22 I HN -0.128 nan 8.210 nan 0.000 0.484 23 A N 0.461 123.379 122.820 0.164 0.000 2.076 23 A HA -0.187 4.093 4.320 -0.067 0.000 0.220 23 A C 1.932 179.585 177.584 0.114 0.000 1.160 23 A CA 1.320 53.461 52.037 0.174 0.000 0.653 23 A CB -0.290 18.876 19.000 0.276 0.000 0.801 23 A HN 0.468 nan 8.150 nan 0.000 0.455 24 K N -0.038 120.415 120.400 0.089 0.000 2.576 24 K HA 0.247 4.526 4.320 -0.067 0.000 0.209 24 K C 0.900 177.522 176.600 0.037 0.000 1.049 24 K CA 0.052 56.360 56.287 0.035 0.000 1.140 24 K CB 0.583 33.079 32.500 -0.006 0.000 0.871 24 K HN 0.386 nan 8.250 nan 0.000 0.479 25 G N 0.883 109.716 108.800 0.057 0.000 2.631 25 G HA2 -0.054 3.866 3.960 -0.067 0.000 0.271 25 G HA3 -0.054 3.866 3.960 -0.067 0.000 0.271 25 G C 0.555 175.485 174.900 0.049 0.000 1.302 25 G CA -0.311 44.821 45.100 0.054 0.000 1.002 25 G HN 0.117 nan 8.290 nan 0.000 0.519 26 E N -0.571 119.660 120.200 0.052 0.000 2.442 26 E HA -0.007 4.303 4.350 -0.067 0.000 0.195 26 E C 1.209 177.854 176.600 0.075 0.000 1.030 26 E CA 0.342 56.774 56.400 0.053 0.000 0.869 26 E CB 0.276 30.004 29.700 0.046 0.000 0.857 26 E HN 0.646 nan 8.360 nan 0.000 0.505 27 R N 0.431 120.988 120.500 0.096 0.000 2.638 27 R HA 0.278 4.578 4.340 -0.067 0.000 0.269 27 R C -0.152 176.250 176.300 0.171 0.000 1.393 27 R CA -0.412 55.773 56.100 0.142 0.000 1.531 27 R CB 0.350 30.738 30.300 0.146 0.000 1.327 27 R HN -0.234 nan 8.270 nan 0.000 0.709 28 Q N 0.884 120.769 119.800 0.141 0.000 2.260 28 Q HA 0.432 4.731 4.340 -0.067 0.000 0.242 28 Q C -0.427 175.669 176.000 0.161 0.000 0.932 28 Q CA -0.196 55.692 55.803 0.141 0.000 0.891 28 Q CB 2.148 30.942 28.738 0.095 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 1.852 117.642 115.700 0.150 0.000 2.599 29 S HA 0.653 5.083 4.470 -0.067 0.000 0.294 29 S C -2.362 172.213 174.600 -0.041 0.000 1.094 29 S CA -1.109 57.120 58.200 0.048 0.000 0.931 29 S CB 2.149 65.383 63.200 0.056 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.519 nan 4.420 nan 0.000 0.293 30 P C -0.992 176.130 177.300 -0.297 0.000 1.304 30 P CA -0.425 62.320 63.100 -0.591 0.000 0.767 30 P CB 0.600 31.736 31.700 -0.939 0.000 1.247 31 V N -4.448 115.293 119.914 -0.289 0.000 3.159 31 V HA 0.546 4.626 4.120 -0.067 0.000 0.308 31 V C -0.893 175.134 176.094 -0.112 0.000 1.190 31 V CA -1.096 61.089 62.300 -0.191 0.000 1.037 31 V CB 1.458 33.076 31.823 -0.341 0.000 1.060 31 V HN 0.447 nan 8.190 nan 0.000 0.437 32 D N 0.979 121.310 120.400 -0.114 0.000 2.304 32 D HA 0.440 5.040 4.640 -0.067 0.000 0.250 32 D C -0.385 175.821 176.300 -0.157 0.000 1.107 32 D CA -0.107 53.838 54.000 -0.093 0.000 0.885 32 D CB 0.994 41.744 40.800 -0.083 0.000 1.192 32 D HN 0.656 nan 8.370 nan 0.000 0.436 33 I N 3.421 123.878 120.570 -0.188 0.000 2.307 33 I HA 0.110 4.240 4.170 -0.067 0.000 0.287 33 I C 0.010 175.913 176.117 -0.357 0.000 1.054 33 I CA -0.562 60.526 61.300 -0.354 0.000 1.218 33 I CB 0.943 38.592 38.000 -0.584 0.000 1.398 33 I HN 0.361 nan 8.210 nan 0.000 0.475 34 D N 5.563 125.810 120.400 -0.256 0.000 2.402 34 D HA 0.001 4.601 4.640 -0.067 0.000 0.235 34 D C 1.547 177.733 176.300 -0.189 0.000 1.226 34 D CA -0.112 53.791 54.000 -0.162 0.000 0.918 34 D CB 1.106 41.860 40.800 -0.077 0.000 1.043 34 D HN 0.674 nan 8.370 nan 0.000 0.506 35 T N 1.393 115.803 114.554 -0.240 0.000 2.778 35 T HA -0.252 4.058 4.350 -0.067 0.000 0.269 35 T C 1.412 176.023 174.700 -0.148 0.000 1.050 35 T CA 1.383 63.374 62.100 -0.182 0.000 1.137 35 T CB -0.465 68.319 68.868 -0.140 0.000 0.860 35 T HN 0.522 nan 8.240 nan 0.000 0.468 36 H N 0.203 119.289 119.070 0.025 0.000 2.512 36 H HA 0.188 4.704 4.556 -0.067 0.000 0.279 36 H C 2.257 177.595 175.328 0.017 0.000 0.999 36 H CA 1.389 57.456 56.048 0.032 0.000 1.283 36 H CB 0.129 29.902 29.762 0.019 0.000 1.421 36 H HN 0.377 nan 8.280 nan 0.000 0.554 37 T N -0.198 114.406 114.554 0.084 0.000 3.051 37 T HA 0.246 4.556 4.350 -0.067 0.000 0.255 37 T C 1.067 175.782 174.700 0.025 0.000 1.085 37 T CA 0.360 62.486 62.100 0.044 0.000 1.109 37 T CB 0.009 68.885 68.868 0.014 0.000 0.921 37 T HN 0.344 nan 8.240 nan 0.000 0.488 38 A N 2.032 124.860 122.820 0.013 0.000 2.477 38 A HA 0.420 4.699 4.320 -0.067 0.000 0.246 38 A C 0.270 177.885 177.584 0.052 0.000 1.078 38 A CA -0.009 52.053 52.037 0.041 0.000 0.770 38 A CB 0.151 19.200 19.000 0.083 0.000 1.011 38 A HN 0.308 nan 8.150 nan 0.000 0.494 39 K N 2.043 122.468 120.400 0.041 0.000 2.221 39 K HA 0.356 4.636 4.320 -0.067 0.000 0.258 39 K C -0.979 175.619 176.600 -0.003 0.000 0.944 39 K CA -0.619 55.684 56.287 0.026 0.000 0.823 39 K CB 1.008 33.520 32.500 0.019 0.000 1.113 39 K HN 0.723 nan 8.250 nan 0.000 0.431 40 Y N 2.907 123.132 120.300 -0.125 0.000 2.620 40 Y HA -0.008 4.502 4.550 -0.067 0.000 0.330 40 Y C -0.391 175.449 175.900 -0.100 0.000 1.186 40 Y CA 0.284 58.278 58.100 -0.177 0.000 1.467 40 Y CB 0.691 39.050 38.460 -0.168 0.000 1.262 40 Y HN 0.550 nan 8.280 nan 0.000 0.550 41 D N 8.604 128.523 120.400 -0.803 0.000 2.461 41 D HA 0.283 4.882 4.640 -0.067 0.000 0.240 41 D C -2.146 173.636 176.300 -0.865 0.000 1.094 41 D CA -2.637 50.979 54.000 -0.640 0.000 0.868 41 D CB 1.769 42.400 40.800 -0.281 0.000 1.062 41 D HN 0.343 nan 8.370 nan 0.000 0.530 42 P HA -0.072 nan 4.420 nan 0.000 0.226 42 P C 1.140 178.322 177.300 -0.195 0.000 1.153 42 P CA 0.599 63.441 63.100 -0.430 0.000 0.777 42 P CB 0.131 31.734 31.700 -0.162 0.000 0.794 43 S N -1.269 114.325 115.700 -0.176 0.000 2.522 43 S HA 0.003 4.433 4.470 -0.067 0.000 0.227 43 S C 0.823 175.386 174.600 -0.062 0.000 0.986 43 S CA 0.023 58.170 58.200 -0.088 0.000 0.929 43 S CB -1.190 61.970 63.200 -0.067 0.000 0.769 43 S HN 0.049 nan 8.310 nan 0.000 0.529 44 L N 2.227 123.398 121.223 -0.086 0.000 2.410 44 L HA 0.288 4.588 4.340 -0.067 0.000 0.273 44 L C 0.468 177.345 176.870 0.012 0.000 1.152 44 L CA -0.194 54.637 54.840 -0.014 0.000 0.855 44 L CB 0.581 42.640 42.059 -0.000 0.000 1.129 44 L HN 0.156 nan 8.230 nan 0.000 0.463 45 K N 3.751 124.171 120.400 0.032 0.000 2.090 45 K HA 0.395 4.675 4.320 -0.067 0.000 0.249 45 K C -2.310 174.323 176.600 0.055 0.000 0.995 45 K CA -1.760 54.544 56.287 0.029 0.000 0.914 45 K CB 0.380 32.886 32.500 0.010 0.000 1.057 45 K HN 0.269 nan 8.250 nan 0.000 0.462 46 P HA -0.069 nan 4.420 nan 0.000 0.265 46 P C -0.907 176.413 177.300 0.033 0.000 1.193 46 P CA -0.177 62.951 63.100 0.046 0.000 0.765 46 P CB 0.350 32.060 31.700 0.018 0.000 0.823 47 L N 3.231 124.490 121.223 0.060 0.000 2.349 47 L HA 0.404 4.704 4.340 -0.067 0.000 0.275 47 L C 0.087 176.911 176.870 -0.076 0.000 1.115 47 L CA 0.466 55.290 54.840 -0.027 0.000 0.820 47 L CB 0.656 42.701 42.059 -0.023 0.000 1.135 47 L HN 0.228 nan 8.230 nan 0.000 0.445 48 S N 4.265 119.889 115.700 -0.126 0.000 2.596 48 S HA 0.643 5.073 4.470 -0.067 0.000 0.318 48 S C -1.154 173.323 174.600 -0.204 0.000 1.097 48 S CA -0.640 57.479 58.200 -0.135 0.000 1.080 48 S CB 0.774 63.915 63.200 -0.098 0.000 0.991 48 S HN 0.419 nan 8.310 nan 0.000 0.471 49 V N 5.173 124.933 119.914 -0.257 0.000 2.313 49 V HA 0.443 4.523 4.120 -0.067 0.000 0.278 49 V C -0.215 175.643 176.094 -0.393 0.000 1.017 49 V CA -0.590 61.448 62.300 -0.437 0.000 0.823 49 V CB 1.224 32.707 31.823 -0.566 0.000 1.010 49 V HN 0.875 nan 8.190 nan 0.000 0.443 50 S N 4.823 120.364 115.700 -0.265 0.000 2.505 50 S HA 0.459 4.889 4.470 -0.067 0.000 0.280 50 S C 0.117 174.787 174.600 0.116 0.000 1.197 50 S CA -0.439 57.708 58.200 -0.088 0.000 1.138 50 S CB 0.070 63.250 63.200 -0.033 0.000 1.010 50 S HN 0.741 nan 8.310 nan 0.000 0.480 51 Y N 0.942 121.225 120.300 -0.028 0.000 2.555 51 Y HA 0.016 4.527 4.550 -0.064 0.000 0.259 51 Y C 1.650 177.547 175.900 -0.006 0.000 1.179 51 Y CA -0.675 57.412 58.100 -0.023 0.000 1.230 51 Y CB 0.323 38.766 38.460 -0.029 0.000 1.146 51 Y HN 0.560 nan 8.280 nan 0.000 0.526 52 D N 0.229 120.710 120.400 0.135 0.000 2.182 52 D HA -0.236 4.364 4.640 -0.067 0.000 0.201 52 D C 1.393 177.735 176.300 0.070 0.000 0.986 52 D CA 1.282 55.329 54.000 0.077 0.000 0.847 52 D CB -0.173 40.652 40.800 0.041 0.000 0.942 52 D HN 0.210 nan 8.370 nan 0.000 0.467 53 Q N -0.225 119.622 119.800 0.077 0.000 2.220 53 Q HA 0.458 4.758 4.340 -0.067 0.000 0.205 53 Q C -0.316 175.736 176.000 0.087 0.000 0.865 53 Q CA -0.125 55.718 55.803 0.067 0.000 0.960 53 Q CB 0.532 29.302 28.738 0.053 0.000 1.097 53 Q HN 0.398 nan 8.270 nan 0.000 0.493 54 A N 0.185 123.067 122.820 0.103 0.000 2.540 54 A HA 0.255 4.534 4.320 -0.067 0.000 0.239 54 A C -0.123 177.598 177.584 0.229 0.000 1.061 54 A CA 0.451 52.573 52.037 0.141 0.000 0.758 54 A CB 0.231 19.280 19.000 0.082 0.000 0.991 54 A HN 0.210 nan 8.150 nan 0.000 0.502 55 T N 2.589 117.337 114.554 0.323 0.000 2.991 55 T HA 0.427 4.737 4.350 -0.067 0.000 0.347 55 T C 0.204 175.012 174.700 0.180 0.000 1.122 55 T CA -0.036 62.194 62.100 0.217 0.000 1.062 55 T CB 0.391 69.339 68.868 0.133 0.000 1.043 55 T HN 0.950 nan 8.240 nan 0.000 0.491 56 S N 2.880 118.555 115.700 -0.041 0.000 2.585 56 S HA 0.537 4.966 4.470 -0.067 0.000 0.273 56 S C 0.778 175.243 174.600 -0.225 0.000 1.339 56 S CA -0.745 57.142 58.200 -0.522 0.000 1.028 56 S CB 0.878 63.768 63.200 -0.517 0.000 0.906 56 S HN 0.589 nan 8.310 nan 0.000 0.528 57 L N 0.041 121.133 121.223 -0.219 0.000 2.713 57 L HA 0.489 4.789 4.340 -0.067 0.000 0.223 57 L C 1.049 177.892 176.870 -0.044 0.000 1.040 57 L CA -0.096 54.690 54.840 -0.089 0.000 0.894 57 L CB 0.254 42.280 42.059 -0.054 0.000 1.361 57 L HN 0.718 nan 8.230 nan 0.000 0.490 58 R N 0.081 120.544 120.500 -0.063 0.000 2.734 58 R HA 0.567 4.866 4.340 -0.067 0.000 0.271 58 R C -2.090 174.151 176.300 -0.099 0.000 1.021 58 R CA -0.585 55.497 56.100 -0.030 0.000 0.893 58 R CB 2.908 33.177 30.300 -0.053 0.000 1.244 58 R HN -0.013 nan 8.270 nan 0.000 0.464 59 I N 3.312 123.793 120.570 -0.149 0.000 2.465 59 I HA 0.474 4.604 4.170 -0.067 0.000 0.291 59 I C -1.761 174.243 176.117 -0.189 0.000 1.014 59 I CA -1.066 60.060 61.300 -0.290 0.000 1.093 59 I CB 1.771 39.390 38.000 -0.634 0.000 1.267 59 I HN 0.579 nan 8.210 nan 0.000 0.431 60 L N 7.978 129.122 121.223 -0.132 0.000 2.408 60 L HA 0.539 4.838 4.340 -0.067 0.000 0.268 60 L C -1.305 175.543 176.870 -0.036 0.000 0.986 60 L CA -0.305 54.481 54.840 -0.090 0.000 0.820 60 L CB 1.812 43.819 42.059 -0.087 0.000 1.303 60 L HN 0.592 nan 8.230 nan 0.000 0.411 61 N N 2.689 121.361 118.700 -0.047 0.000 2.462 61 N HA 0.158 4.858 4.740 -0.067 0.000 0.242 61 N C -0.277 175.189 175.510 -0.073 0.000 1.010 61 N CA -0.211 52.832 53.050 -0.011 0.000 0.939 61 N CB 0.676 39.149 38.487 -0.023 0.000 1.127 61 N HN 0.802 nan 8.380 nan 0.000 0.509 62 N N 2.859 121.481 118.700 -0.131 0.000 2.268 62 N HA 0.154 4.854 4.740 -0.067 0.000 0.204 62 N C 1.030 176.244 175.510 -0.494 0.000 1.124 62 N CA 0.260 53.133 53.050 -0.295 0.000 0.838 62 N CB 0.115 38.390 38.487 -0.354 0.000 0.994 62 N HN 0.611 nan 8.380 nan 0.000 0.489 63 G N -0.369 108.311 108.800 -0.200 0.000 2.176 63 G HA2 -0.334 3.586 3.960 -0.067 0.000 0.253 63 G HA3 -0.334 3.586 3.960 -0.067 0.000 0.253 63 G C 0.539 175.656 174.900 0.362 0.000 0.979 63 G CA 0.677 45.782 45.100 0.008 0.000 0.641 63 G HN 0.686 nan 8.290 nan 0.000 0.530 64 H N -0.850 118.327 119.070 0.178 0.000 3.266 64 H HA 0.669 5.206 4.556 -0.033 0.000 0.246 64 H C 1.095 176.570 175.328 0.245 0.000 0.998 64 H CA 0.358 56.591 56.048 0.307 0.000 1.152 64 H CB 0.843 30.779 29.762 0.290 0.000 1.466 64 H HN 1.078 nan 8.280 nan 0.000 0.481 65 A N 1.029 123.962 122.820 0.188 0.000 2.457 65 A HA 0.464 4.743 4.320 -0.067 0.000 0.305 65 A C -2.020 175.648 177.584 0.141 0.000 1.110 65 A CA -0.796 51.308 52.037 0.112 0.000 0.616 65 A CB 0.396 19.373 19.000 -0.038 0.000 1.371 65 A HN 0.205 nan 8.150 nan 0.000 0.525 66 F N 0.181 120.205 119.950 0.124 0.000 2.507 66 F HA 0.755 5.229 4.527 -0.088 0.000 0.325 66 F C -0.628 175.162 175.800 -0.017 0.000 1.116 66 F CA -0.922 57.065 58.000 -0.022 0.000 0.930 66 F CB 1.235 40.163 39.000 -0.120 0.000 1.146 66 F HN 0.480 nan 8.300 nan 0.000 0.447 67 N N 2.394 121.119 118.700 0.042 0.000 2.400 67 N HA 0.519 5.219 4.740 -0.067 0.000 0.288 67 N C -1.542 173.863 175.510 -0.175 0.000 1.024 67 N CA -0.964 52.046 53.050 -0.066 0.000 0.894 67 N CB 2.542 40.985 38.487 -0.073 0.000 1.173 67 N HN 0.447 nan 8.380 nan 0.000 0.487 68 V N 2.767 122.424 119.914 -0.428 0.000 2.348 68 V HA 0.130 4.210 4.120 -0.067 0.000 0.270 68 V C -0.006 175.839 176.094 -0.416 0.000 1.037 68 V CA -0.360 61.574 62.300 -0.610 0.000 0.872 68 V CB 0.504 31.575 31.823 -1.254 0.000 1.002 68 V HN 0.656 nan 8.190 nan 0.000 0.464 69 E N 4.371 124.398 120.200 -0.288 0.000 2.277 69 E HA 0.616 4.926 4.350 -0.067 0.000 0.274 69 E C -1.248 175.198 176.600 -0.257 0.000 1.022 69 E CA -0.349 55.978 56.400 -0.122 0.000 0.853 69 E CB 1.522 31.172 29.700 -0.084 0.000 1.086 69 E HN 0.478 nan 8.360 nan 0.000 0.397 70 F N 0.324 120.271 119.950 -0.005 0.000 2.598 70 F HA 0.191 4.678 4.527 -0.066 0.000 0.327 70 F C 0.053 175.881 175.800 0.046 0.000 1.057 70 F CA -1.189 56.829 58.000 0.030 0.000 0.957 70 F CB 1.296 40.311 39.000 0.026 0.000 1.278 70 F HN 0.318 nan 8.300 nan 0.000 0.484 71 D N 1.052 121.592 120.400 0.234 0.000 2.336 71 D HA 0.135 4.735 4.640 -0.067 0.000 0.249 71 D C -0.189 176.231 176.300 0.200 0.000 1.213 71 D CA -0.291 53.810 54.000 0.168 0.000 0.870 71 D CB 0.446 41.316 40.800 0.117 0.000 1.076 71 D HN 0.505 nan 8.370 nan 0.000 0.483 72 D N 1.159 121.696 120.400 0.227 0.000 2.559 72 D HA -0.026 4.573 4.640 -0.067 0.000 0.234 72 D C 0.772 177.249 176.300 0.295 0.000 1.226 72 D CA -0.239 53.927 54.000 0.278 0.000 0.830 72 D CB -0.329 40.754 40.800 0.472 0.000 1.028 72 D HN 0.200 nan 8.370 nan 0.000 0.492 73 S N -1.170 114.648 115.700 0.198 0.000 2.562 73 S HA 0.036 4.465 4.470 -0.067 0.000 0.221 73 S C 0.700 175.382 174.600 0.137 0.000 0.975 73 S CA -0.002 58.300 58.200 0.169 0.000 0.918 73 S CB -0.093 63.175 63.200 0.113 0.000 0.772 73 S HN 0.292 nan 8.310 nan 0.000 0.531 74 Q N 0.058 119.927 119.800 0.115 0.000 2.501 74 Q HA 0.355 4.654 4.340 -0.067 0.000 0.288 74 Q C -1.837 174.188 176.000 0.041 0.000 1.051 74 Q CA -0.882 54.964 55.803 0.072 0.000 0.788 74 Q CB 1.275 30.048 28.738 0.058 0.000 1.469 74 Q HN 0.084 nan 8.270 nan 0.000 0.416 75 D N 1.922 122.328 120.400 0.010 0.000 2.383 75 D HA 0.111 4.710 4.640 -0.067 0.000 0.245 75 D C -0.093 176.207 176.300 0.000 0.000 1.263 75 D CA 0.585 54.571 54.000 -0.023 0.000 0.936 75 D CB 0.726 41.502 40.800 -0.040 0.000 1.053 75 D HN 0.344 nan 8.370 nan 0.000 0.507 76 K N 0.814 121.220 120.400 0.010 0.000 3.334 76 K HA 0.316 4.596 4.320 -0.067 0.000 0.249 76 K C 0.343 176.972 176.600 0.048 0.000 1.231 76 K CA -0.412 55.895 56.287 0.035 0.000 1.266 76 K CB 0.078 32.612 32.500 0.056 0.000 2.012 76 K HN 0.171 nan 8.250 nan 0.000 0.440 77 A N 3.016 125.861 122.820 0.041 0.000 2.444 77 A HA 0.330 4.610 4.320 -0.067 0.000 0.287 77 A C -0.018 177.649 177.584 0.138 0.000 1.195 77 A CA -0.181 51.911 52.037 0.093 0.000 0.858 77 A CB -0.799 18.086 19.000 -0.193 0.000 1.117 77 A HN 0.244 nan 8.150 nan 0.000 0.521 78 V N 1.367 121.391 119.914 0.183 0.000 2.914 78 V HA 0.864 4.944 4.120 -0.067 0.000 0.314 78 V C -0.793 175.334 176.094 0.054 0.000 1.084 78 V CA -1.134 61.228 62.300 0.105 0.000 0.963 78 V CB 1.703 33.525 31.823 -0.001 0.000 1.025 78 V HN 0.806 nan 8.190 nan 0.000 0.432 79 L N 3.953 125.152 121.223 -0.039 0.000 2.341 79 L HA 0.898 5.197 4.340 -0.067 0.000 0.278 79 L C -0.330 176.444 176.870 -0.161 0.000 1.005 79 L CA 0.008 54.707 54.840 -0.235 0.000 0.818 79 L CB 1.418 43.099 42.059 -0.628 0.000 1.259 79 L HN 1.114 nan 8.230 nan 0.000 0.418 80 K N 3.103 123.402 120.400 -0.167 0.000 2.556 80 K HA 0.918 5.197 4.320 -0.067 0.000 0.289 80 K C -0.198 176.326 176.600 -0.126 0.000 1.040 80 K CA -0.574 55.651 56.287 -0.104 0.000 0.894 80 K CB 0.943 33.412 32.500 -0.051 0.000 1.547 80 K HN 1.043 nan 8.250 nan 0.000 0.417 81 G N -0.543 108.207 108.800 -0.083 0.000 2.632 81 G HA2 0.187 4.107 3.960 -0.067 0.000 0.224 81 G HA3 0.187 4.107 3.960 -0.067 0.000 0.224 81 G C 0.583 175.432 174.900 -0.085 0.000 1.341 81 G CA 0.419 45.479 45.100 -0.066 0.000 0.880 81 G HN 1.856 nan 8.290 nan 0.000 0.566 82 G N -0.778 108.009 108.800 -0.023 0.000 2.583 82 G HA2 -0.063 3.857 3.960 -0.067 0.000 0.292 82 G HA3 -0.063 3.857 3.960 -0.067 0.000 0.292 82 G C -0.308 174.602 174.900 0.016 0.000 1.203 82 G CA 1.710 46.832 45.100 0.037 0.000 0.987 82 G HN 1.594 nan 8.290 nan 0.000 0.554 83 P HA 0.233 nan 4.420 nan 0.000 0.251 83 P C 0.787 178.050 177.300 -0.061 0.000 1.223 83 P CA 0.292 63.381 63.100 -0.018 0.000 0.796 83 P CB 0.047 31.745 31.700 -0.002 0.000 1.068 84 L N 0.779 121.933 121.223 -0.116 0.000 2.371 84 L HA 0.338 4.637 4.340 -0.067 0.000 0.272 84 L C 0.578 177.457 176.870 0.016 0.000 1.124 84 L CA -0.257 54.528 54.840 -0.093 0.000 0.816 84 L CB 0.222 42.141 42.059 -0.233 0.000 1.129 84 L HN -0.151 nan 8.230 nan 0.000 0.448 85 D N 1.914 122.372 120.400 0.096 0.000 2.381 85 D HA 0.565 5.165 4.640 -0.067 0.000 0.235 85 D C 0.236 176.585 176.300 0.083 0.000 1.068 85 D CA 0.673 54.713 54.000 0.065 0.000 0.832 85 D CB 1.541 42.368 40.800 0.046 0.000 1.101 85 D HN 0.730 nan 8.370 nan 0.000 0.515 86 G N 2.829 111.644 108.800 0.026 0.000 2.545 86 G HA2 -0.117 3.803 3.960 -0.067 0.000 0.216 86 G HA3 -0.117 3.803 3.960 -0.067 0.000 0.216 86 G C -0.633 174.266 174.900 -0.003 0.000 1.314 86 G CA -0.291 44.790 45.100 -0.032 0.000 0.906 86 G HN 0.605 nan 8.290 nan 0.000 0.563 87 T N 0.692 115.177 114.554 -0.115 0.000 2.807 87 T HA 0.634 4.944 4.350 -0.067 0.000 0.279 87 T C -1.035 173.516 174.700 -0.249 0.000 0.993 87 T CA -0.030 62.009 62.100 -0.102 0.000 0.970 87 T CB 1.254 70.040 68.868 -0.137 0.000 0.950 87 T HN 0.495 nan 8.240 nan 0.000 0.441 88 Y N 1.593 121.773 120.300 -0.200 0.000 2.364 88 Y HA 0.529 5.038 4.550 -0.068 0.000 0.340 88 Y C 0.589 176.353 175.900 -0.226 0.000 0.975 88 Y CA -1.080 56.892 58.100 -0.214 0.000 1.089 88 Y CB 1.548 39.909 38.460 -0.165 0.000 1.192 88 Y HN 0.367 nan 8.280 nan 0.000 0.454 89 R N 3.383 123.664 120.500 -0.364 0.000 2.346 89 R HA 0.422 4.722 4.340 -0.067 0.000 0.311 89 R C -1.210 174.964 176.300 -0.211 0.000 0.983 89 R CA -1.037 54.827 56.100 -0.393 0.000 0.880 89 R CB 0.840 30.637 30.300 -0.838 0.000 1.100 89 R HN 0.714 nan 8.270 nan 0.000 0.453 90 L N 5.732 126.910 121.223 -0.074 0.000 2.462 90 L HA 0.091 4.390 4.340 -0.067 0.000 0.272 90 L C 0.437 177.235 176.870 -0.120 0.000 1.166 90 L CA 0.880 55.533 54.840 -0.310 0.000 0.880 90 L CB 0.685 42.411 42.059 -0.555 0.000 1.142 90 L HN 0.879 nan 8.230 nan 0.000 0.473 91 I N 2.461 123.034 120.570 0.005 0.000 3.883 91 I HA 0.194 4.324 4.170 -0.067 0.000 0.305 91 I C -0.326 175.910 176.117 0.198 0.000 1.247 91 I CA 0.052 61.475 61.300 0.205 0.000 1.350 91 I CB 0.254 38.459 38.000 0.342 0.000 1.194 91 I HN 0.897 nan 8.210 nan 0.000 0.441 92 Q N 0.429 120.308 119.800 0.130 0.000 2.776 92 Q HA 0.381 4.681 4.340 -0.067 0.000 0.289 92 Q C -1.311 174.815 176.000 0.210 0.000 0.912 92 Q CA -0.822 55.110 55.803 0.214 0.000 0.789 92 Q CB 1.238 30.034 28.738 0.097 0.000 1.498 92 Q HN 0.148 nan 8.270 nan 0.000 0.408 93 F N -1.208 118.857 119.950 0.191 0.000 2.599 93 F HA 0.932 5.423 4.527 -0.060 0.000 0.311 93 F C -0.963 174.839 175.800 0.003 0.000 1.076 93 F CA -0.553 57.458 58.000 0.018 0.000 0.937 93 F CB 1.896 40.871 39.000 -0.041 0.000 1.282 93 F HN 0.908 nan 8.300 nan 0.000 0.460 94 H N -0.600 118.546 119.070 0.127 0.000 2.918 94 H HA 0.654 5.174 4.556 -0.060 0.000 0.303 94 H C -2.253 172.885 175.328 -0.316 0.000 1.380 94 H CA -1.134 54.831 56.048 -0.138 0.000 1.134 94 H CB 1.709 31.390 29.762 -0.136 0.000 1.842 94 H HN 0.657 nan 8.280 nan 0.000 0.533 95 F N -0.418 119.470 119.950 -0.103 0.000 2.640 95 F HA 0.508 4.990 4.527 -0.074 0.000 0.324 95 F C -0.012 175.822 175.800 0.057 0.000 1.077 95 F CA -0.681 57.362 58.000 0.072 0.000 0.965 95 F CB 1.911 41.114 39.000 0.337 0.000 1.351 95 F HN 0.416 nan 8.300 nan 0.000 0.487 96 H N 0.087 119.513 119.070 0.593 0.000 2.667 96 H HA 0.358 4.877 4.556 -0.062 0.000 0.353 96 H C -1.528 174.124 175.328 0.541 0.000 1.072 96 H CA -0.903 55.360 56.048 0.360 0.000 1.214 96 H CB 2.083 32.008 29.762 0.272 0.000 1.600 96 H HN 0.816 nan 8.280 nan 0.000 0.527 97 W N 1.741 123.281 121.300 0.400 0.000 3.038 97 W HA 0.703 5.312 4.660 -0.084 0.000 0.347 97 W C -0.705 176.008 176.519 0.324 0.000 1.219 97 W CA -1.324 56.209 57.345 0.313 0.000 1.142 97 W CB 0.505 30.159 29.460 0.323 0.000 1.484 97 W HN 0.675 nan 8.180 nan 0.000 0.586 98 G N -0.254 108.803 108.800 0.429 0.000 2.705 98 G HA2 0.419 4.339 3.960 -0.067 0.000 0.299 98 G HA3 0.419 4.339 3.960 -0.067 0.000 0.299 98 G C 0.245 175.362 174.900 0.362 0.000 1.315 98 G CA -0.401 44.914 45.100 0.359 0.000 1.045 98 G HN 0.929 nan 8.290 nan 0.000 0.517 99 S N -1.552 114.320 115.700 0.286 0.000 2.501 99 S HA 0.296 4.726 4.470 -0.067 0.000 0.220 99 S C 0.639 175.344 174.600 0.175 0.000 0.997 99 S CA 0.067 58.402 58.200 0.226 0.000 0.919 99 S CB -0.303 63.010 63.200 0.188 0.000 0.778 99 S HN 0.311 nan 8.310 nan 0.000 0.523 100 L N 0.550 121.870 121.223 0.162 0.000 2.376 100 L HA 0.494 4.794 4.340 -0.067 0.000 0.258 100 L C -0.078 176.844 176.870 0.087 0.000 1.013 100 L CA -0.942 53.962 54.840 0.107 0.000 0.822 100 L CB 1.562 43.674 42.059 0.088 0.000 1.388 100 L HN -0.194 nan 8.230 nan 0.000 0.413 101 D N 1.296 121.728 120.400 0.052 0.000 2.218 101 D HA -0.104 4.495 4.640 -0.067 0.000 0.204 101 D C 1.812 178.115 176.300 0.006 0.000 0.976 101 D CA 1.485 55.503 54.000 0.031 0.000 0.853 101 D CB 0.043 40.850 40.800 0.012 0.000 0.939 101 D HN 0.823 nan 8.370 nan 0.000 0.481 102 G N -0.161 108.637 108.800 -0.002 0.000 2.776 102 G HA2 -0.065 3.855 3.960 -0.067 0.000 0.209 102 G HA3 -0.065 3.855 3.960 -0.067 0.000 0.209 102 G C 0.430 175.285 174.900 -0.075 0.000 1.145 102 G CA 0.216 45.292 45.100 -0.039 0.000 0.791 102 G HN 0.405 nan 8.290 nan 0.000 0.530 103 Q N -3.803 115.954 119.800 -0.071 0.000 2.575 103 Q HA 0.582 4.882 4.340 -0.067 0.000 0.290 103 Q C 0.048 175.901 176.000 -0.245 0.000 0.963 103 Q CA -0.517 55.154 55.803 -0.221 0.000 0.783 103 Q CB 1.354 30.008 28.738 -0.140 0.000 1.467 103 Q HN 0.378 nan 8.270 nan 0.000 0.402 104 G N 0.501 108.900 108.800 -0.668 0.000 3.382 104 G HA2 -0.148 3.772 3.960 -0.067 0.000 0.214 104 G HA3 -0.148 3.772 3.960 -0.067 0.000 0.214 104 G C 0.080 174.803 174.900 -0.295 0.000 1.025 104 G CA 0.100 44.947 45.100 -0.421 0.000 0.869 104 G HN 1.142 nan 8.290 nan 0.000 0.458 105 S N 0.439 116.030 115.700 -0.182 0.000 2.603 105 S HA 0.591 5.021 4.470 -0.067 0.000 0.268 105 S C 0.835 175.446 174.600 0.018 0.000 1.317 105 S CA 0.634 58.899 58.200 0.109 0.000 1.012 105 S CB 2.043 65.457 63.200 0.357 0.000 0.926 105 S HN 0.363 nan 8.310 nan 0.000 0.539 106 E N 0.543 120.855 120.200 0.187 0.000 2.079 106 E HA 0.048 4.358 4.350 -0.067 0.000 0.191 106 E C -0.083 176.534 176.600 0.028 0.000 0.961 106 E CA 0.430 56.902 56.400 0.119 0.000 0.823 106 E CB -0.167 29.546 29.700 0.022 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.646 119.844 119.070 0.212 0.000 2.615 107 H HA 0.152 4.668 4.556 -0.067 0.000 0.363 107 H C 0.032 175.523 175.328 0.272 0.000 1.148 107 H CA 0.443 56.617 56.048 0.210 0.000 1.401 107 H CB 0.988 30.910 29.762 0.266 0.000 1.461 107 H HN 0.018 nan 8.280 nan 0.000 0.588 108 T N -1.090 113.596 114.554 0.221 0.000 2.906 108 T HA 0.592 4.902 4.350 -0.067 0.000 0.295 108 T C -0.901 173.786 174.700 -0.022 0.000 1.061 108 T CA -1.024 61.105 62.100 0.049 0.000 1.000 108 T CB 1.228 70.080 68.868 -0.028 0.000 1.103 108 T HN 0.270 nan 8.240 nan 0.000 0.486 109 V N 2.424 122.270 119.914 -0.112 0.000 2.350 109 V HA 0.362 4.442 4.120 -0.067 0.000 0.285 109 V C -0.418 175.594 176.094 -0.137 0.000 1.014 109 V CA -0.579 61.624 62.300 -0.162 0.000 0.831 109 V CB 0.671 32.435 31.823 -0.098 0.000 1.000 109 V HN 1.113 nan 8.190 nan 0.000 0.433 110 D N 4.648 124.964 120.400 -0.138 0.000 2.708 110 D HA -0.176 4.424 4.640 -0.067 0.000 0.236 110 D C 1.071 177.326 176.300 -0.075 0.000 1.146 110 D CA 0.963 54.914 54.000 -0.082 0.000 0.662 110 D CB -0.461 40.312 40.800 -0.046 0.000 1.059 110 D HN 0.813 nan 8.370 nan 0.000 0.428 111 K N -2.674 117.676 120.400 -0.084 0.000 3.547 111 K HA -0.260 4.020 4.320 -0.067 0.000 0.309 111 K C 0.562 177.099 176.600 -0.105 0.000 1.324 111 K CA 1.346 57.587 56.287 -0.076 0.000 0.988 111 K CB -1.317 31.150 32.500 -0.055 0.000 1.261 111 K HN 0.599 nan 8.250 nan 0.000 0.444 112 K N 2.457 122.770 120.400 -0.146 0.000 2.339 112 K HA 0.125 4.405 4.320 -0.067 0.000 0.286 112 K C -0.462 175.978 176.600 -0.267 0.000 1.050 112 K CA 0.089 56.239 56.287 -0.228 0.000 0.956 112 K CB 0.515 32.831 32.500 -0.308 0.000 0.990 112 K HN -0.027 nan 8.250 nan 0.000 0.475 113 K N 3.685 123.925 120.400 -0.267 0.000 2.183 113 K HA 0.179 4.459 4.320 -0.067 0.000 0.274 113 K C -0.877 175.557 176.600 -0.277 0.000 1.009 113 K CA -0.609 55.535 56.287 -0.239 0.000 0.888 113 K CB 0.865 33.203 32.500 -0.269 0.000 1.078 113 K HN 0.397 nan 8.250 nan 0.000 0.459 114 Y N 0.067 120.256 120.300 -0.185 0.000 2.392 114 Y HA 0.160 4.669 4.550 -0.068 0.000 0.323 114 Y C 1.451 177.327 175.900 -0.041 0.000 1.291 114 Y CA -0.064 57.979 58.100 -0.095 0.000 1.345 114 Y CB 1.012 39.455 38.460 -0.027 0.000 1.320 114 Y HN 0.735 nan 8.280 nan 0.000 0.518 115 A N 0.807 123.740 122.820 0.189 0.000 2.015 115 A HA 0.353 4.632 4.320 -0.067 0.000 0.219 115 A C 0.769 178.473 177.584 0.200 0.000 1.163 115 A CA 1.621 53.736 52.037 0.130 0.000 0.646 115 A CB -0.558 18.501 19.000 0.097 0.000 0.806 115 A HN 0.763 nan 8.150 nan 0.000 0.448 116 A N -1.807 121.182 122.820 0.282 0.000 2.540 116 A HA 0.660 4.940 4.320 -0.067 0.000 0.291 116 A C -1.067 176.762 177.584 0.408 0.000 1.083 116 A CA -0.215 52.049 52.037 0.377 0.000 0.650 116 A CB 0.659 19.899 19.000 0.399 0.000 1.292 116 A HN 0.215 nan 8.150 nan 0.000 0.435 117 E N -0.064 120.395 120.200 0.432 0.000 2.291 117 E HA 0.500 4.810 4.350 -0.067 0.000 0.276 117 E C -2.018 174.682 176.600 0.166 0.000 0.896 117 E CA -0.643 55.926 56.400 0.281 0.000 0.774 117 E CB 1.763 31.602 29.700 0.232 0.000 1.227 117 E HN 0.794 nan 8.360 nan 0.000 0.413 118 L N 4.607 125.859 121.223 0.048 0.000 2.289 118 L HA 0.420 4.720 4.340 -0.067 0.000 0.285 118 L C -1.442 175.350 176.870 -0.130 0.000 1.049 118 L CA -0.029 54.641 54.840 -0.284 0.000 0.804 118 L CB 0.919 42.789 42.059 -0.315 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.660 124.543 119.070 -0.311 0.000 2.708 119 H HA 0.450 4.965 4.556 -0.068 0.000 0.320 119 H C -1.054 174.143 175.328 -0.218 0.000 0.991 119 H CA -0.838 55.089 56.048 -0.201 0.000 1.243 119 H CB 1.341 30.963 29.762 -0.233 0.000 1.446 119 H HN 0.505 nan 8.280 nan 0.000 0.502 120 L N 4.765 126.019 121.223 0.051 0.000 2.262 120 L HA 0.262 4.562 4.340 -0.067 0.000 0.288 120 L C -0.373 176.470 176.870 -0.044 0.000 1.035 120 L CA -0.732 54.121 54.840 0.022 0.000 0.820 120 L CB 1.090 43.211 42.059 0.103 0.000 1.204 120 L HN 0.350 nan 8.230 nan 0.000 0.424 121 V N 2.653 122.510 119.914 -0.095 0.000 2.465 121 V HA 0.345 4.425 4.120 -0.067 0.000 0.279 121 V C -0.438 175.557 176.094 -0.164 0.000 1.045 121 V CA -0.591 61.706 62.300 -0.005 0.000 0.938 121 V CB 0.791 32.722 31.823 0.180 0.000 0.986 121 V HN 0.627 nan 8.190 nan 0.000 0.467 122 H N 3.112 122.272 119.070 0.150 0.000 2.768 122 H HA 0.623 5.140 4.556 -0.064 0.000 0.371 122 H C -0.799 174.737 175.328 0.348 0.000 1.151 122 H CA -0.740 55.414 56.048 0.177 0.000 1.165 122 H CB 1.486 31.302 29.762 0.090 0.000 1.722 122 H HN 0.793 nan 8.280 nan 0.000 0.543 123 W N 1.074 122.580 121.300 0.344 0.000 2.666 123 W HA 0.434 5.053 4.660 -0.068 0.000 0.334 123 W C -0.557 175.948 176.519 -0.023 0.000 1.051 123 W CA -0.922 56.549 57.345 0.210 0.000 1.224 123 W CB 0.853 30.427 29.460 0.191 0.000 1.405 123 W HN 0.462 nan 8.180 nan 0.000 0.513 124 N N 3.265 121.913 118.700 -0.087 0.000 2.429 124 N HA -0.029 4.670 4.740 -0.067 0.000 0.271 124 N C 0.678 176.056 175.510 -0.220 0.000 1.272 124 N CA 0.612 53.260 53.050 -0.671 0.000 0.921 124 N CB 0.771 38.916 38.487 -0.569 0.000 1.128 124 N HN 0.539 nan 8.380 nan 0.000 0.481 128 Y N 1.366 121.710 120.300 0.074 0.000 2.485 128 Y HA 0.269 4.778 4.550 -0.067 0.000 0.260 128 Y C 1.730 177.666 175.900 0.061 0.000 1.173 128 Y CA 0.079 58.211 58.100 0.052 0.000 1.252 128 Y CB 1.556 40.029 38.460 0.022 0.000 1.123 128 Y HN 0.432 nan 8.280 nan 0.000 0.524 129 G N 1.172 110.122 108.800 0.250 0.000 2.990 129 G HA2 -0.360 3.560 3.960 -0.067 0.000 0.225 129 G HA3 -0.360 3.560 3.960 -0.067 0.000 0.225 129 G C -0.121 174.801 174.900 0.036 0.000 1.304 129 G CA 0.801 46.007 45.100 0.176 0.000 0.816 129 G HN 0.486 nan 8.290 nan 0.000 0.528 130 D N -1.980 118.256 120.400 -0.273 0.000 2.692 130 D HA 0.529 5.129 4.640 -0.067 0.000 0.303 130 D C 0.569 176.328 176.300 -0.902 0.000 1.278 130 D CA -0.146 53.267 54.000 -0.978 0.000 0.852 130 D CB -0.203 40.302 40.800 -0.491 0.000 1.375 130 D HN 0.346 nan 8.370 nan 0.000 0.453 131 F N 0.854 120.053 119.950 -1.251 0.000 2.126 131 F HA 0.078 4.569 4.527 -0.061 0.000 0.299 131 F C 2.201 177.825 175.800 -0.293 0.000 1.096 131 F CA 2.589 60.181 58.000 -0.679 0.000 1.255 131 F CB -0.441 38.230 39.000 -0.548 0.000 0.997 131 F HN 0.509 nan 8.300 nan 0.000 0.479 132 G N -0.394 108.360 108.800 -0.076 0.000 2.442 132 G HA2 -0.330 3.590 3.960 -0.067 0.000 0.219 132 G HA3 -0.330 3.590 3.960 -0.067 0.000 0.219 132 G C 1.625 176.424 174.900 -0.168 0.000 1.141 132 G CA 1.100 46.159 45.100 -0.067 0.000 0.763 132 G HN 0.294 nan 8.290 nan 0.000 0.554 133 K N 0.648 120.943 120.400 -0.175 0.000 2.186 133 K HA 0.339 4.618 4.320 -0.067 0.000 0.202 133 K C 2.670 179.130 176.600 -0.234 0.000 1.052 133 K CA 1.047 57.242 56.287 -0.153 0.000 0.965 133 K CB -0.402 32.057 32.500 -0.068 0.000 0.746 133 K HN 0.145 nan 8.250 nan 0.000 0.457 134 A N 0.419 123.109 122.820 -0.216 0.000 1.933 134 A HA -0.108 4.172 4.320 -0.067 0.000 0.218 134 A C 1.879 179.270 177.584 -0.321 0.000 1.175 134 A CA 1.745 53.668 52.037 -0.191 0.000 0.628 134 A CB -0.869 18.134 19.000 0.005 0.000 0.814 134 A HN 0.213 nan 8.150 nan 0.000 0.444 135 V N -2.721 116.944 119.914 -0.414 0.000 3.541 135 V HA -0.029 4.051 4.120 -0.067 0.000 0.272 135 V C 1.123 177.080 176.094 -0.228 0.000 1.215 135 V CA 1.454 63.548 62.300 -0.343 0.000 1.176 135 V CB -1.017 30.567 31.823 -0.399 0.000 0.854 135 V HN 0.618 nan 8.190 nan 0.000 0.496 136 Q N -0.160 119.489 119.800 -0.252 0.000 2.194 136 Q HA 0.282 4.582 4.340 -0.067 0.000 0.214 136 Q C -0.191 175.660 176.000 -0.248 0.000 0.838 136 Q CA -0.089 55.592 55.803 -0.204 0.000 0.972 136 Q CB 0.665 29.293 28.738 -0.183 0.000 1.131 136 Q HN 0.658 nan 8.270 nan 0.000 0.498 137 Q N 0.505 120.112 119.800 -0.322 0.000 2.345 137 Q HA 0.246 4.545 4.340 -0.067 0.000 0.268 137 Q C -1.997 173.916 176.000 -0.144 0.000 1.054 137 Q CA -2.183 53.420 55.803 -0.334 0.000 0.835 137 Q CB 1.376 29.652 28.738 -0.770 0.000 1.339 137 Q HN -0.099 nan 8.270 nan 0.000 0.447 138 P HA -0.108 nan 4.420 nan 0.000 0.223 138 P C -0.026 177.300 177.300 0.044 0.000 1.151 138 P CA 1.180 64.279 63.100 -0.001 0.000 0.787 138 P CB 0.427 32.137 31.700 0.016 0.000 0.788 139 D N -1.452 119.007 120.400 0.097 0.000 2.804 139 D HA 0.161 4.761 4.640 -0.067 0.000 0.308 139 D C 1.451 177.937 176.300 0.310 0.000 1.371 139 D CA -0.581 53.533 54.000 0.191 0.000 0.823 139 D CB -0.853 40.075 40.800 0.215 0.000 1.126 139 D HN -0.010 nan 8.370 nan 0.000 0.467 140 G N 0.113 109.023 108.800 0.183 0.000 2.464 140 G HA2 0.180 4.099 3.960 -0.067 0.000 0.217 140 G HA3 0.180 4.099 3.960 -0.067 0.000 0.217 140 G C 0.585 175.644 174.900 0.264 0.000 1.138 140 G CA 0.312 45.537 45.100 0.208 0.000 0.793 140 G HN 0.298 nan 8.290 nan 0.000 0.539 141 L N -0.660 120.702 121.223 0.231 0.000 2.309 141 L HA 0.780 5.080 4.340 -0.067 0.000 0.261 141 L C -0.699 176.227 176.870 0.092 0.000 1.021 141 L CA -1.221 53.762 54.840 0.239 0.000 0.823 141 L CB 2.506 44.597 42.059 0.055 0.000 1.366 141 L HN -0.005 nan 8.230 nan 0.000 0.423 142 A N 1.388 124.196 122.820 -0.020 0.000 2.402 142 A HA 0.753 5.033 4.320 -0.067 0.000 0.291 142 A C -1.326 176.100 177.584 -0.264 0.000 1.051 142 A CA -0.424 51.378 52.037 -0.391 0.000 0.716 142 A CB 1.649 20.126 19.000 -0.871 0.000 1.223 142 A HN 0.318 nan 8.150 nan 0.000 0.425 143 V N 3.087 122.675 119.914 -0.543 0.000 2.448 143 V HA 0.451 4.531 4.120 -0.067 0.000 0.295 143 V C -0.599 175.283 176.094 -0.354 0.000 1.025 143 V CA -0.563 61.432 62.300 -0.508 0.000 0.859 143 V CB 1.498 32.616 31.823 -1.176 0.000 0.988 143 V HN 0.829 nan 8.190 nan 0.000 0.431 144 L N 5.091 126.272 121.223 -0.071 0.000 2.257 144 L HA 0.807 5.107 4.340 -0.067 0.000 0.290 144 L C 0.522 177.449 176.870 0.095 0.000 1.044 144 L CA 0.352 55.182 54.840 -0.017 0.000 0.810 144 L CB 0.748 42.822 42.059 0.024 0.000 1.193 144 L HN 0.712 nan 8.230 nan 0.000 0.425 145 G N 6.325 115.213 108.800 0.147 0.000 2.356 145 G HA2 0.646 4.566 3.960 -0.067 0.000 0.322 145 G HA3 0.646 4.566 3.960 -0.067 0.000 0.322 145 G C -0.927 173.928 174.900 -0.075 0.000 1.125 145 G CA -0.469 44.752 45.100 0.202 0.000 0.885 145 G HN 0.606 nan 8.290 nan 0.000 0.467 146 I N 1.458 121.964 120.570 -0.106 0.000 2.499 146 I HA 0.310 4.439 4.170 -0.067 0.000 0.288 146 I C -0.822 175.191 176.117 -0.173 0.000 1.048 146 I CA -0.659 60.541 61.300 -0.165 0.000 1.062 146 I CB 2.120 40.097 38.000 -0.039 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.780 125.689 119.950 -0.069 0.000 2.418 147 F HA 0.412 4.898 4.527 -0.068 0.000 0.341 147 F C -0.036 175.704 175.800 -0.099 0.000 1.120 147 F CA -0.358 57.511 58.000 -0.219 0.000 1.232 147 F CB 0.610 39.078 39.000 -0.886 0.000 1.175 147 F HN 0.151 nan 8.300 nan 0.000 0.569 148 L N 2.907 124.274 121.223 0.240 0.000 2.362 148 L HA 0.453 4.753 4.340 -0.067 0.000 0.275 148 L C -0.411 176.615 176.870 0.260 0.000 0.998 148 L CA -0.711 54.256 54.840 0.212 0.000 0.820 148 L CB 1.828 44.010 42.059 0.205 0.000 1.270 148 L HN 0.603 nan 8.230 nan 0.000 0.415 149 K N 1.852 122.383 120.400 0.218 0.000 2.281 149 K HA 0.821 5.101 4.320 -0.067 0.000 0.242 149 K C -1.225 175.430 176.600 0.092 0.000 0.971 149 K CA -0.922 55.491 56.287 0.210 0.000 0.834 149 K CB 2.082 34.727 32.500 0.242 0.000 1.181 149 K HN 0.167 nan 8.250 nan 0.000 0.435 150 V N 1.757 121.703 119.914 0.053 0.000 2.406 150 V HA 0.501 4.581 4.120 -0.067 0.000 0.272 150 V C 0.494 176.596 176.094 0.012 0.000 1.043 150 V CA 0.621 62.927 62.300 0.010 0.000 0.915 150 V CB 0.343 32.163 31.823 -0.006 0.000 0.988 150 V HN 1.104 nan 8.190 nan 0.000 0.466 151 G N 3.569 112.372 108.800 0.005 0.000 3.074 151 G HA2 0.214 4.134 3.960 -0.067 0.000 0.127 151 G HA3 0.214 4.134 3.960 -0.067 0.000 0.127 151 G C -0.257 174.644 174.900 0.001 0.000 1.216 151 G CA -0.152 44.953 45.100 0.007 0.000 1.390 151 G HN 0.528 nan 8.290 nan 0.000 0.676 152 S N 0.813 116.517 115.700 0.008 0.000 2.585 152 S HA 0.591 5.021 4.470 -0.067 0.000 0.273 152 S C 0.724 175.326 174.600 0.003 0.000 1.339 152 S CA 0.211 58.414 58.200 0.006 0.000 1.028 152 S CB 1.207 64.413 63.200 0.011 0.000 0.906 152 S HN 1.137 nan 8.310 nan 0.000 0.528 153 A N 1.856 124.676 122.820 0.000 0.000 2.425 153 A HA 0.423 4.703 4.320 -0.067 0.000 0.242 153 A C 0.164 177.758 177.584 0.017 0.000 1.077 153 A CA -0.147 51.889 52.037 -0.001 0.000 0.781 153 A CB 0.068 19.068 19.000 -0.000 0.000 1.020 153 A HN 0.558 nan 8.150 nan 0.000 0.494 154 K N 2.226 122.641 120.400 0.025 0.000 2.334 154 K HA 0.455 4.735 4.320 -0.067 0.000 0.265 154 K C -2.313 174.331 176.600 0.073 0.000 1.039 154 K CA -2.265 54.055 56.287 0.054 0.000 0.920 154 K CB 1.059 33.604 32.500 0.074 0.000 1.160 154 K HN 0.272 nan 8.250 nan 0.000 0.451 155 P HA -0.146 nan 4.420 nan 0.000 0.216 155 P C 0.891 178.259 177.300 0.113 0.000 1.153 155 P CA 1.320 64.463 63.100 0.072 0.000 0.858 155 P CB 0.251 31.981 31.700 0.050 0.000 0.789 156 G N -0.917 107.957 108.800 0.123 0.000 2.559 156 G HA2 -0.183 3.737 3.960 -0.067 0.000 0.216 156 G HA3 -0.183 3.737 3.960 -0.067 0.000 0.216 156 G C 1.276 176.391 174.900 0.358 0.000 1.126 156 G CA 0.208 45.412 45.100 0.174 0.000 0.778 156 G HN 0.251 nan 8.290 nan 0.000 0.543 157 L N -0.545 120.860 121.223 0.303 0.000 2.513 157 L HA 0.332 4.631 4.340 -0.067 0.000 0.222 157 L C 2.446 179.481 176.870 0.275 0.000 1.096 157 L CA 0.862 55.912 54.840 0.351 0.000 0.857 157 L CB 0.113 42.316 42.059 0.239 0.000 1.026 157 L HN 0.138 nan 8.230 nan 0.000 0.469 158 Q N 0.158 120.083 119.800 0.209 0.000 2.135 158 Q HA -0.211 4.088 4.340 -0.067 0.000 0.204 158 Q C 1.972 178.078 176.000 0.178 0.000 0.981 158 Q CA 1.688 57.580 55.803 0.148 0.000 0.856 158 Q CB -0.057 28.744 28.738 0.106 0.000 0.902 158 Q HN 0.274 nan 8.270 nan 0.000 0.425 159 K N -0.639 119.930 120.400 0.283 0.000 2.103 159 K HA -0.082 4.198 4.320 -0.067 0.000 0.207 159 K C 2.032 178.831 176.600 0.333 0.000 1.048 159 K CA 1.196 57.678 56.287 0.325 0.000 0.930 159 K CB -0.554 32.217 32.500 0.451 0.000 0.716 159 K HN 0.173 nan 8.250 nan 0.000 0.444 160 V N 0.859 120.926 119.914 0.254 0.000 2.323 160 V HA -0.164 3.916 4.120 -0.067 0.000 0.244 160 V C 2.485 178.466 176.094 -0.189 0.000 1.041 160 V CA 1.154 63.421 62.300 -0.055 0.000 1.025 160 V CB -0.342 31.484 31.823 0.006 0.000 0.656 160 V HN -0.047 nan 8.190 nan 0.000 0.451 161 V N 0.261 120.152 119.914 -0.038 0.000 2.407 161 V HA -0.244 3.836 4.120 -0.067 0.000 0.248 161 V C 2.070 178.102 176.094 -0.103 0.000 1.055 161 V CA 2.077 64.335 62.300 -0.068 0.000 1.049 161 V CB -0.629 31.207 31.823 0.022 0.000 0.662 161 V HN 0.580 nan 8.190 nan 0.000 0.455 162 D N -0.844 119.533 120.400 -0.038 0.000 2.371 162 D HA -0.043 4.557 4.640 -0.067 0.000 0.221 162 D C 1.713 177.979 176.300 -0.057 0.000 0.986 162 D CA 0.734 54.717 54.000 -0.029 0.000 0.899 162 D CB 0.632 41.446 40.800 0.023 0.000 0.902 162 D HN 0.390 nan 8.370 nan 0.000 0.530 163 V N 0.298 120.141 119.914 -0.118 0.000 3.644 163 V HA 0.054 4.134 4.120 -0.067 0.000 0.267 163 V C 1.985 177.921 176.094 -0.263 0.000 1.277 163 V CA 0.193 62.402 62.300 -0.152 0.000 1.096 163 V CB 0.051 31.780 31.823 -0.156 0.000 0.828 163 V HN 0.088 nan 8.190 nan 0.000 0.446 164 L N -0.212 120.806 121.223 -0.342 0.000 2.187 164 L HA -0.150 4.150 4.340 -0.067 0.000 0.213 164 L C 2.144 178.868 176.870 -0.242 0.000 1.100 164 L CA 1.629 56.229 54.840 -0.399 0.000 0.765 164 L CB -0.674 41.106 42.059 -0.465 0.000 0.904 164 L HN 0.343 nan 8.230 nan 0.000 0.437 165 D N -0.234 120.065 120.400 -0.168 0.000 2.218 165 D HA -0.126 4.474 4.640 -0.067 0.000 0.204 165 D C 2.262 178.501 176.300 -0.102 0.000 0.976 165 D CA 1.632 55.565 54.000 -0.113 0.000 0.853 165 D CB 0.107 40.860 40.800 -0.079 0.000 0.939 165 D HN 0.399 nan 8.370 nan 0.000 0.481 166 S N 0.172 115.802 115.700 -0.116 0.000 2.558 166 S HA 0.004 4.434 4.470 -0.067 0.000 0.217 166 S C 1.407 175.942 174.600 -0.108 0.000 0.975 166 S CA -0.242 57.900 58.200 -0.096 0.000 0.912 166 S CB -0.365 62.786 63.200 -0.083 0.000 0.776 166 S HN 0.413 nan 8.310 nan 0.000 0.526 167 I N -2.292 118.192 120.570 -0.143 0.000 3.083 167 I HA 0.498 4.627 4.170 -0.067 0.000 0.336 167 I C 0.933 176.978 176.117 -0.119 0.000 1.497 167 I CA -0.752 60.467 61.300 -0.135 0.000 0.936 167 I CB 0.494 38.387 38.000 -0.179 0.000 1.671 167 I HN -0.055 nan 8.210 nan 0.000 0.535 168 K N 1.799 122.142 120.400 -0.095 0.000 2.103 168 K HA -0.057 4.223 4.320 -0.067 0.000 0.207 168 K C 0.791 177.366 176.600 -0.042 0.000 1.048 168 K CA 1.925 58.169 56.287 -0.072 0.000 0.930 168 K CB 0.103 32.569 32.500 -0.056 0.000 0.716 168 K HN 0.705 nan 8.250 nan 0.000 0.444 169 T N -1.412 113.121 114.554 -0.036 0.000 2.940 169 T HA 0.233 4.543 4.350 -0.067 0.000 0.288 169 T C -0.551 174.136 174.700 -0.022 0.000 1.033 169 T CA -1.102 60.988 62.100 -0.017 0.000 1.033 169 T CB 1.867 70.726 68.868 -0.015 0.000 1.079 169 T HN 0.096 nan 8.240 nan 0.000 0.496 170 K N 0.150 120.544 120.400 -0.010 0.000 2.511 170 K HA 0.278 4.558 4.320 -0.067 0.000 0.280 170 K C 1.428 177.997 176.600 -0.051 0.000 1.008 170 K CA 1.319 57.586 56.287 -0.033 0.000 1.050 170 K CB -0.652 31.829 32.500 -0.032 0.000 0.889 170 K HN 1.129 nan 8.250 nan 0.000 0.484 171 G N 3.008 111.767 108.800 -0.069 0.000 2.241 171 G HA2 -0.215 3.705 3.960 -0.067 0.000 0.244 171 G HA3 -0.215 3.705 3.960 -0.067 0.000 0.244 171 G C -0.319 174.546 174.900 -0.059 0.000 0.998 171 G CA -0.042 45.020 45.100 -0.064 0.000 0.621 171 G HN 0.566 nan 8.290 nan 0.000 0.519 172 K N 1.502 121.867 120.400 -0.058 0.000 2.298 172 K HA 0.567 4.847 4.320 -0.067 0.000 0.280 172 K C 0.442 176.997 176.600 -0.075 0.000 1.032 172 K CA 0.614 56.864 56.287 -0.062 0.000 0.958 172 K CB 1.561 34.023 32.500 -0.063 0.000 0.978 172 K HN 0.759 nan 8.250 nan 0.000 0.472 173 S N 0.019 115.676 115.700 -0.072 0.000 2.627 173 S HA 0.870 5.300 4.470 -0.067 0.000 0.283 173 S C -1.183 173.372 174.600 -0.075 0.000 1.127 173 S CA -0.920 57.231 58.200 -0.082 0.000 0.863 173 S CB 2.257 65.415 63.200 -0.070 0.000 1.121 173 S HN 0.643 nan 8.310 nan 0.000 0.479 174 A N 0.860 123.632 122.820 -0.079 0.000 2.574 174 A HA 0.659 4.939 4.320 -0.067 0.000 0.297 174 A C -1.362 176.219 177.584 -0.005 0.000 1.062 174 A CA -0.836 51.173 52.037 -0.047 0.000 0.686 174 A CB 0.930 19.893 19.000 -0.061 0.000 1.285 174 A HN 0.810 nan 8.150 nan 0.000 0.403 175 D N 0.304 120.716 120.400 0.020 0.000 2.472 175 D HA 0.291 4.891 4.640 -0.067 0.000 0.237 175 D C -1.167 175.222 176.300 0.148 0.000 1.141 175 D CA 1.449 55.476 54.000 0.046 0.000 0.875 175 D CB 0.616 41.428 40.800 0.021 0.000 1.192 175 D HN 0.345 nan 8.370 nan 0.000 0.450 176 F N 1.694 121.587 119.950 -0.095 0.000 2.946 176 F HA 0.069 4.563 4.527 -0.055 0.000 0.375 176 F C -0.212 175.537 175.800 -0.085 0.000 1.320 176 F CA -0.537 57.403 58.000 -0.100 0.000 1.181 176 F CB 0.470 39.370 39.000 -0.166 0.000 2.051 176 F HN 0.094 nan 8.300 nan 0.000 0.622 177 T N -1.195 113.246 114.554 -0.188 0.000 2.927 177 T HA 0.383 4.693 4.350 -0.067 0.000 0.281 177 T C 0.393 174.968 174.700 -0.208 0.000 0.998 177 T CA -0.296 61.706 62.100 -0.164 0.000 1.019 177 T CB 1.349 70.167 68.868 -0.082 0.000 1.061 177 T HN 0.459 nan 8.240 nan 0.000 0.518 178 N N -1.324 117.307 118.700 -0.115 0.000 2.725 178 N HA -0.184 4.516 4.740 -0.067 0.000 0.249 178 N C -1.005 174.453 175.510 -0.086 0.000 1.103 178 N CA 0.546 53.548 53.050 -0.080 0.000 0.707 178 N CB -1.804 36.639 38.487 -0.075 0.000 1.043 178 N HN 0.648 nan 8.380 nan 0.000 0.553 179 F N 1.474 121.288 119.950 -0.227 0.000 2.411 179 F HA 0.357 4.849 4.527 -0.059 0.000 0.350 179 F C 0.183 176.050 175.800 0.112 0.000 1.114 179 F CA -1.118 56.802 58.000 -0.135 0.000 1.135 179 F CB 0.802 39.682 39.000 -0.200 0.000 1.120 179 F HN -0.043 nan 8.300 nan 0.000 0.495 180 D N 8.658 128.619 120.400 -0.733 0.000 2.396 180 D HA 0.256 4.856 4.640 -0.067 0.000 0.225 180 D C -1.739 174.248 176.300 -0.520 0.000 1.121 180 D CA -2.421 51.340 54.000 -0.400 0.000 0.853 180 D CB 1.612 42.264 40.800 -0.246 0.000 1.043 180 D HN 0.319 nan 8.370 nan 0.000 0.500 181 P HA -0.070 nan 4.420 nan 0.000 0.234 181 P C 0.970 178.341 177.300 0.118 0.000 1.167 181 P CA 0.334 63.497 63.100 0.106 0.000 0.763 181 P CB 0.428 32.177 31.700 0.082 0.000 0.835 182 R N -0.190 120.371 120.500 0.101 0.000 2.189 182 R HA 0.012 4.312 4.340 -0.067 0.000 0.223 182 R C 2.352 178.671 176.300 0.032 0.000 1.092 182 R CA 1.157 57.317 56.100 0.100 0.000 0.989 182 R CB -0.823 29.515 30.300 0.062 0.000 0.876 182 R HN 0.230 nan 8.270 nan 0.000 0.457 183 G N 0.066 108.856 108.800 -0.017 0.000 2.956 183 G HA2 -0.031 3.889 3.960 -0.067 0.000 0.207 183 G HA3 -0.031 3.889 3.960 -0.067 0.000 0.207 183 G C 1.018 175.964 174.900 0.076 0.000 1.162 183 G CA 0.024 45.128 45.100 0.007 0.000 0.796 183 G HN 0.168 nan 8.290 nan 0.000 0.527 184 L N -0.095 121.182 121.223 0.089 0.000 2.766 184 L HA 0.411 4.711 4.340 -0.067 0.000 0.242 184 L C 0.262 177.173 176.870 0.068 0.000 1.136 184 L CA -0.132 54.774 54.840 0.111 0.000 0.933 184 L CB 0.296 42.411 42.059 0.094 0.000 1.241 184 L HN 0.040 nan 8.230 nan 0.000 0.522 185 L N 1.723 122.975 121.223 0.049 0.000 2.334 185 L HA 0.429 4.728 4.340 -0.067 0.000 0.277 185 L C -1.906 174.971 176.870 0.013 0.000 1.075 185 L CA -1.746 53.106 54.840 0.021 0.000 0.804 185 L CB 0.838 42.895 42.059 -0.004 0.000 1.174 185 L HN -0.146 nan 8.230 nan 0.000 0.438 186 P HA 0.178 nan 4.420 nan 0.000 0.282 186 P C -0.064 177.226 177.300 -0.018 0.000 1.287 186 P CA -0.485 62.614 63.100 -0.000 0.000 0.792 186 P CB 1.150 32.849 31.700 -0.002 0.000 1.163 187 E N -0.530 119.657 120.200 -0.021 0.000 2.051 187 E HA -0.069 4.241 4.350 -0.067 0.000 0.192 187 E C 0.909 177.482 176.600 -0.045 0.000 0.991 187 E CA 1.064 57.446 56.400 -0.030 0.000 0.799 187 E CB -0.214 29.469 29.700 -0.029 0.000 0.748 187 E HN 0.339 nan 8.360 nan 0.000 0.449 188 S N -0.218 115.446 115.700 -0.059 0.000 2.586 188 S HA 0.230 4.660 4.470 -0.067 0.000 0.274 188 S C 0.437 174.994 174.600 -0.072 0.000 1.281 188 S CA -0.525 57.627 58.200 -0.080 0.000 1.035 188 S CB 0.683 63.807 63.200 -0.126 0.000 0.962 188 S HN 0.154 nan 8.310 nan 0.000 0.512 189 L N 2.552 123.742 121.223 -0.056 0.000 2.769 189 L HA 0.299 4.599 4.340 -0.067 0.000 0.240 189 L C -0.205 176.695 176.870 0.051 0.000 1.163 189 L CA -0.277 54.560 54.840 -0.005 0.000 0.962 189 L CB 0.017 42.080 42.059 0.007 0.000 1.258 189 L HN 0.542 nan 8.230 nan 0.000 0.513 190 D N 1.265 121.605 120.400 -0.100 0.000 2.472 190 D HA 0.167 4.767 4.640 -0.067 0.000 0.237 190 D C -0.425 175.782 176.300 -0.155 0.000 1.141 190 D CA 0.869 54.739 54.000 -0.217 0.000 0.875 190 D CB 0.543 40.983 40.800 -0.601 0.000 1.192 190 D HN 0.128 nan 8.370 nan 0.000 0.450 191 Y N -1.227 119.025 120.300 -0.081 0.000 2.705 191 Y HA 0.631 5.141 4.550 -0.066 0.000 0.332 191 Y C -1.624 174.248 175.900 -0.046 0.000 1.221 191 Y CA -1.466 56.568 58.100 -0.109 0.000 1.059 191 Y CB 0.996 39.443 38.460 -0.022 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.819 122.407 121.300 0.480 0.000 2.689 192 W HA 0.641 5.260 4.660 -0.068 0.000 0.340 192 W C -0.806 175.978 176.519 0.442 0.000 1.060 192 W CA -0.745 56.809 57.345 0.349 0.000 1.218 192 W CB 2.335 31.959 29.460 0.275 0.000 1.410 192 W HN 0.732 nan 8.180 nan 0.000 0.528 193 T N 2.688 117.600 114.554 0.596 0.000 2.933 193 T HA 0.683 4.993 4.350 -0.067 0.000 0.305 193 T C -1.675 173.280 174.700 0.424 0.000 1.092 193 T CA -0.219 62.144 62.100 0.438 0.000 1.008 193 T CB 1.385 70.452 68.868 0.331 0.000 1.102 193 T HN 0.343 nan 8.240 nan 0.000 0.469 194 Y N 1.845 122.273 120.300 0.214 0.000 2.641 194 Y HA 0.749 5.258 4.550 -0.068 0.000 0.333 194 Y C -3.253 172.772 175.900 0.208 0.000 1.174 194 Y CA -2.341 55.866 58.100 0.177 0.000 1.057 194 Y CB 0.835 39.388 38.460 0.156 0.000 1.322 194 Y HN 0.401 nan 8.280 nan 0.000 0.457 195 P HA 0.466 nan 4.420 nan 0.000 0.287 195 P C -0.497 176.890 177.300 0.145 0.000 1.281 195 P CA 0.440 63.578 63.100 0.062 0.000 0.781 195 P CB 1.828 33.598 31.700 0.118 0.000 0.903 196 G N 1.953 110.825 108.800 0.121 0.000 3.107 196 G HA2 0.660 4.580 3.960 -0.067 0.000 0.233 196 G HA3 0.660 4.580 3.960 -0.067 0.000 0.233 196 G C -0.888 174.195 174.900 0.304 0.000 1.168 196 G CA -0.389 44.909 45.100 0.331 0.000 0.801 196 G HN 0.634 nan 8.290 nan 0.000 0.605 197 S N -1.571 114.386 115.700 0.427 0.000 2.732 197 S HA 0.728 5.157 4.470 -0.067 0.000 0.293 197 S C -0.627 174.213 174.600 0.399 0.000 1.159 197 S CA -0.761 57.618 58.200 0.298 0.000 0.847 197 S CB 1.039 64.356 63.200 0.196 0.000 1.169 197 S HN 0.583 nan 8.310 nan 0.000 0.501 198 L N 1.484 122.840 121.223 0.222 0.000 2.439 198 L HA 0.310 4.610 4.340 -0.067 0.000 0.269 198 L C 1.684 178.693 176.870 0.232 0.000 1.179 198 L CA -0.030 54.947 54.840 0.228 0.000 0.828 198 L CB 0.886 43.002 42.059 0.094 0.000 1.106 198 L HN 1.091 nan 8.230 nan 0.000 0.467 199 T N -3.476 111.262 114.554 0.307 0.000 3.107 199 T HA 0.074 4.384 4.350 -0.067 0.000 0.249 199 T C 0.519 175.322 174.700 0.171 0.000 1.096 199 T CA 0.154 62.405 62.100 0.252 0.000 1.012 199 T CB -0.296 68.736 68.868 0.272 0.000 0.977 199 T HN 0.731 nan 8.240 nan 0.000 0.527 200 T N -1.315 113.200 114.554 -0.066 0.000 2.906 200 T HA 0.639 4.949 4.350 -0.067 0.000 0.295 200 T C -3.401 170.724 174.700 -0.957 0.000 1.075 200 T CA -2.421 59.300 62.100 -0.632 0.000 1.005 200 T CB 1.747 70.391 68.868 -0.373 0.000 1.136 200 T HN -0.245 nan 8.240 nan 0.000 0.498 201 P HA 0.126 nan 4.420 nan 0.000 0.266 201 P C -1.583 175.125 177.300 -0.987 0.000 1.193 201 P CA -1.000 61.019 63.100 -1.802 0.000 0.770 201 P CB 0.110 30.072 31.700 -2.896 0.000 0.836 202 P HA 0.019 nan 4.420 nan 0.000 0.247 202 P C 0.197 177.241 177.300 -0.428 0.000 1.225 202 P CA 0.375 63.080 63.100 -0.659 0.000 0.768 202 P CB -0.126 31.460 31.700 -0.190 0.000 1.020 203 L N -2.630 118.360 121.223 -0.390 0.000 3.839 203 L HA -0.208 4.092 4.340 -0.067 0.000 0.416 203 L C 0.403 177.247 176.870 -0.044 0.000 1.195 203 L CA 0.056 54.796 54.840 -0.167 0.000 0.946 203 L CB -2.284 39.693 42.059 -0.138 0.000 1.891 203 L HN 0.092 nan 8.230 nan 0.000 0.963 204 L N 0.682 121.878 121.223 -0.044 0.000 2.485 204 L HA 0.020 4.319 4.340 -0.067 0.000 0.275 204 L C 1.232 178.116 176.870 0.023 0.000 1.207 204 L CA 0.404 55.237 54.840 -0.012 0.000 0.855 204 L CB 0.174 42.211 42.059 -0.038 0.000 1.114 204 L HN 0.172 nan 8.230 nan 0.000 0.485 205 E N 2.501 122.719 120.200 0.029 0.000 2.122 205 E HA 0.135 4.445 4.350 -0.067 0.000 0.288 205 E C -0.234 176.381 176.600 0.025 0.000 1.260 205 E CA -0.258 56.174 56.400 0.054 0.000 1.344 205 E CB 0.116 29.854 29.700 0.064 0.000 1.337 205 E HN 0.623 nan 8.360 nan 0.000 0.484 206 C N 0.657 119.961 119.300 0.006 0.000 3.386 206 C HA 0.246 4.666 4.460 -0.067 0.000 0.279 206 C C 0.588 175.565 174.990 -0.022 0.000 1.508 206 C CA -0.584 58.422 59.018 -0.019 0.000 1.801 206 C CB -0.585 27.114 27.740 -0.069 0.000 2.798 206 C HN 0.257 nan 8.230 nan 0.000 0.605 207 V N 1.565 121.455 119.914 -0.040 0.000 2.435 207 V HA 0.421 4.500 4.120 -0.067 0.000 0.290 207 V C 0.143 176.108 176.094 -0.215 0.000 1.030 207 V CA 0.337 62.528 62.300 -0.181 0.000 0.881 207 V CB 1.690 33.293 31.823 -0.368 0.000 0.983 207 V HN 0.355 nan 8.190 nan 0.000 0.445 208 T N 4.557 118.936 114.554 -0.293 0.000 2.753 208 T HA 0.325 4.635 4.350 -0.067 0.000 0.297 208 T C -0.597 173.854 174.700 -0.415 0.000 0.981 208 T CA -0.067 61.870 62.100 -0.271 0.000 0.956 208 T CB 0.143 68.856 68.868 -0.258 0.000 0.936 208 T HN 0.569 nan 8.240 nan 0.000 0.463 209 W N 3.731 124.789 121.300 -0.403 0.000 2.315 209 W HA 0.571 5.189 4.660 -0.071 0.000 0.316 209 W C 0.003 176.364 176.519 -0.264 0.000 1.211 209 W CA -0.743 56.371 57.345 -0.385 0.000 1.201 209 W CB 0.588 29.681 29.460 -0.613 0.000 1.184 209 W HN 0.443 nan 8.180 nan 0.000 0.544 210 I N 4.773 125.348 120.570 0.009 0.000 2.466 210 I HA 0.194 4.324 4.170 -0.067 0.000 0.279 210 I C -0.846 175.306 176.117 0.058 0.000 1.033 210 I CA -0.865 60.391 61.300 -0.073 0.000 1.123 210 I CB 0.841 38.610 38.000 -0.385 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.868 126.899 119.914 0.195 0.000 2.347 211 V HA 0.369 4.449 4.120 -0.067 0.000 0.280 211 V C 0.404 176.627 176.094 0.216 0.000 1.021 211 V CA -0.595 61.786 62.300 0.136 0.000 0.847 211 V CB 1.589 33.471 31.823 0.098 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.444 212 L N 4.276 125.533 121.223 0.057 0.000 2.426 212 L HA 0.258 4.557 4.340 -0.067 0.000 0.271 212 L C 1.650 178.560 176.870 0.068 0.000 1.169 212 L CA -0.011 54.854 54.840 0.040 0.000 0.836 212 L CB 0.481 42.532 42.059 -0.014 0.000 1.112 212 L HN 0.706 nan 8.230 nan 0.000 0.465 213 K N 2.192 122.493 120.400 -0.165 0.000 2.062 213 K HA -0.075 4.205 4.320 -0.067 0.000 0.205 213 K C 0.702 177.309 176.600 0.010 0.000 1.051 213 K CA 0.805 56.944 56.287 -0.247 0.000 0.941 213 K CB 0.233 32.241 32.500 -0.819 0.000 0.719 213 K HN 0.623 nan 8.250 nan 0.000 0.440 214 E N 2.534 122.699 120.200 -0.058 0.000 2.223 214 E HA 0.128 4.438 4.350 -0.067 0.000 0.282 214 E C -2.354 174.276 176.600 0.050 0.000 1.046 214 E CA -2.469 53.928 56.400 -0.005 0.000 0.857 214 E CB 0.932 30.601 29.700 -0.051 0.000 1.055 214 E HN 0.156 nan 8.360 nan 0.000 0.409 215 P HA 0.197 nan 4.420 nan 0.000 0.278 215 P C -0.318 177.028 177.300 0.076 0.000 1.258 215 P CA -0.412 62.732 63.100 0.072 0.000 0.811 215 P CB 0.962 32.686 31.700 0.040 0.000 1.063 216 I N -2.280 118.340 120.570 0.084 0.000 2.577 216 I HA 0.526 4.655 4.170 -0.067 0.000 0.305 216 I C -0.215 175.955 176.117 0.089 0.000 0.986 216 I CA -0.735 60.612 61.300 0.080 0.000 1.189 216 I CB 1.587 39.639 38.000 0.087 0.000 1.355 216 I HN 0.068 nan 8.210 nan 0.000 0.476 217 S N 3.676 119.417 115.700 0.069 0.000 2.489 217 S HA 0.671 5.101 4.470 -0.067 0.000 0.291 217 S C -0.200 174.420 174.600 0.034 0.000 1.151 217 S CA -0.671 57.563 58.200 0.056 0.000 1.082 217 S CB 1.667 64.893 63.200 0.044 0.000 1.019 217 S HN 0.644 nan 8.310 nan 0.000 0.492 218 V N 0.531 120.449 119.914 0.007 0.000 3.001 218 V HA 0.888 4.968 4.120 -0.067 0.000 0.314 218 V C 0.041 176.102 176.094 -0.056 0.000 1.099 218 V CA -1.124 61.151 62.300 -0.042 0.000 0.989 218 V CB 1.611 33.364 31.823 -0.117 0.000 1.040 218 V HN 0.847 nan 8.190 nan 0.000 0.434 219 S N 1.268 116.926 115.700 -0.071 0.000 2.652 219 S HA 0.328 4.757 4.470 -0.067 0.000 0.270 219 S C 1.363 175.909 174.600 -0.091 0.000 1.243 219 S CA 0.140 58.303 58.200 -0.062 0.000 0.999 219 S CB 1.224 64.397 63.200 -0.046 0.000 0.973 219 S HN 1.851 nan 8.310 nan 0.000 0.544 220 S N 1.048 116.709 115.700 -0.064 0.000 2.382 220 S HA -0.183 4.247 4.470 -0.067 0.000 0.228 220 S C 1.370 175.921 174.600 -0.083 0.000 1.027 220 S CA 1.319 59.480 58.200 -0.067 0.000 0.991 220 S CB -0.887 62.290 63.200 -0.037 0.000 0.823 220 S HN 0.803 nan 8.310 nan 0.000 0.469 221 E N 1.767 121.926 120.200 -0.069 0.000 2.077 221 E HA -0.120 4.189 4.350 -0.067 0.000 0.193 221 E C 2.433 178.972 176.600 -0.101 0.000 0.989 221 E CA 1.569 57.930 56.400 -0.066 0.000 0.800 221 E CB -0.363 29.310 29.700 -0.045 0.000 0.746 221 E HN 0.699 nan 8.360 nan 0.000 0.452 222 Q N -0.092 119.625 119.800 -0.139 0.000 2.046 222 Q HA -0.099 4.201 4.340 -0.067 0.000 0.200 222 Q C 2.368 178.131 176.000 -0.396 0.000 0.975 222 Q CA 1.335 57.012 55.803 -0.210 0.000 0.836 222 Q CB -0.233 28.375 28.738 -0.216 0.000 0.896 222 Q HN 0.203 nan 8.270 nan 0.000 0.428 223 V N 0.945 120.589 119.914 -0.450 0.000 2.515 223 V HA -0.178 3.902 4.120 -0.067 0.000 0.250 223 V C 1.956 177.876 176.094 -0.291 0.000 1.058 223 V CA 1.145 63.091 62.300 -0.591 0.000 1.064 223 V CB -0.221 31.371 31.823 -0.386 0.000 0.675 223 V HN 0.334 nan 8.190 nan 0.000 0.461 224 L N -0.445 120.684 121.223 -0.156 0.000 2.131 224 L HA -0.184 4.116 4.340 -0.067 0.000 0.210 224 L C 2.572 179.417 176.870 -0.042 0.000 1.092 224 L CA 1.745 56.548 54.840 -0.062 0.000 0.759 224 L CB -0.461 41.574 42.059 -0.042 0.000 0.903 224 L HN 0.294 nan 8.230 nan 0.000 0.435 225 K N -1.044 119.321 120.400 -0.059 0.000 2.217 225 K HA -0.091 4.189 4.320 -0.067 0.000 0.202 225 K C 2.010 178.607 176.600 -0.004 0.000 1.051 225 K CA 0.836 57.106 56.287 -0.029 0.000 0.952 225 K CB -0.049 32.429 32.500 -0.037 0.000 0.736 225 K HN 0.061 nan 8.250 nan 0.000 0.453 226 F N 1.768 121.486 119.950 -0.386 0.000 2.134 226 F HA -0.116 4.379 4.527 -0.052 0.000 0.299 226 F C 1.927 177.533 175.800 -0.323 0.000 1.097 226 F CA 1.251 58.855 58.000 -0.660 0.000 1.264 226 F CB -0.335 37.886 39.000 -1.299 0.000 1.001 226 F HN -0.083 nan 8.300 nan 0.000 0.479 227 R N 0.012 120.557 120.500 0.075 0.000 2.339 227 R HA -0.063 4.237 4.340 -0.067 0.000 0.199 227 R C 1.587 177.964 176.300 0.130 0.000 1.018 227 R CA 0.490 56.731 56.100 0.236 0.000 1.036 227 R CB -0.218 30.200 30.300 0.196 0.000 0.899 227 R HN 0.282 nan 8.270 nan 0.000 0.473 228 K N 0.242 120.676 120.400 0.056 0.000 2.379 228 K HA 0.132 4.412 4.320 -0.067 0.000 0.194 228 K C 0.457 177.060 176.600 0.005 0.000 1.031 228 K CA 0.026 56.325 56.287 0.019 0.000 1.037 228 K CB 0.317 32.810 32.500 -0.011 0.000 0.824 228 K HN 0.073 nan 8.250 nan 0.000 0.516 229 L N 1.375 122.610 121.223 0.020 0.000 2.476 229 L HA 0.006 4.306 4.340 -0.067 0.000 0.264 229 L C 0.134 176.991 176.870 -0.022 0.000 1.224 229 L CA 0.211 55.054 54.840 0.004 0.000 0.821 229 L CB 0.255 42.358 42.059 0.073 0.000 1.101 229 L HN 0.154 nan 8.230 nan 0.000 0.488 230 N N -0.191 118.491 118.700 -0.030 0.000 2.269 230 N HA 0.286 4.986 4.740 -0.067 0.000 0.304 230 N C 0.100 175.619 175.510 0.015 0.000 1.072 230 N CA -0.628 52.407 53.050 -0.026 0.000 0.802 230 N CB 1.704 40.200 38.487 0.016 0.000 1.348 230 N HN 0.426 nan 8.380 nan 0.000 0.484 231 F N 0.317 120.297 119.950 0.050 0.000 2.335 231 F HA -0.029 4.435 4.527 -0.105 0.000 0.296 231 F C 1.634 177.430 175.800 -0.007 0.000 1.091 231 F CA 0.008 58.027 58.000 0.032 0.000 1.399 231 F CB 0.204 39.226 39.000 0.037 0.000 1.067 231 F HN 0.523 nan 8.300 nan 0.000 0.520 232 N N 1.099 119.914 118.700 0.192 0.000 2.381 232 N HA 0.167 4.867 4.740 -0.067 0.000 0.254 232 N C 0.168 175.700 175.510 0.037 0.000 1.264 232 N CA 0.132 53.231 53.050 0.083 0.000 0.942 232 N CB 0.614 39.141 38.487 0.067 0.000 1.190 232 N HN 0.025 nan 8.380 nan 0.000 0.495 233 G N -0.966 107.838 108.800 0.007 0.000 2.502 233 G HA2 0.157 4.077 3.960 -0.067 0.000 0.305 233 G HA3 0.157 4.077 3.960 -0.067 0.000 0.305 233 G C -0.501 174.396 174.900 -0.006 0.000 1.190 233 G CA -0.603 44.492 45.100 -0.009 0.000 0.933 233 G HN 0.743 nan 8.290 nan 0.000 0.503 234 E N -0.677 119.516 120.200 -0.012 0.000 2.452 234 E HA 0.304 4.614 4.350 -0.067 0.000 0.261 234 E C 1.403 177.998 176.600 -0.008 0.000 0.987 234 E CA 1.025 57.419 56.400 -0.011 0.000 0.926 234 E CB 0.062 29.752 29.700 -0.016 0.000 0.934 234 E HN 1.065 nan 8.360 nan 0.000 0.452 235 G N 3.451 112.248 108.800 -0.005 0.000 2.205 235 G HA2 -0.308 3.612 3.960 -0.067 0.000 0.261 235 G HA3 -0.308 3.612 3.960 -0.067 0.000 0.261 235 G C 0.048 174.948 174.900 0.000 0.000 0.980 235 G CA 0.532 45.630 45.100 -0.003 0.000 0.632 235 G HN 0.599 nan 8.290 nan 0.000 0.533 236 E N 0.887 121.089 120.200 0.003 0.000 2.280 236 E HA 0.492 4.801 4.350 -0.067 0.000 0.264 236 E C -2.309 174.300 176.600 0.014 0.000 1.064 236 E CA -1.995 54.409 56.400 0.007 0.000 0.900 236 E CB 0.769 30.473 29.700 0.006 0.000 1.123 236 E HN 0.110 nan 8.360 nan 0.000 0.418 237 P HA -0.067 nan 4.420 nan 0.000 0.265 237 P C -0.885 176.437 177.300 0.037 0.000 1.193 237 P CA 0.313 63.428 63.100 0.025 0.000 0.765 237 P CB 0.377 32.091 31.700 0.024 0.000 0.823 238 E N 2.480 122.702 120.200 0.038 0.000 2.299 238 E HA -0.005 4.305 4.350 -0.067 0.000 0.272 238 E C -0.344 176.298 176.600 0.070 0.000 1.043 238 E CA -0.031 56.397 56.400 0.047 0.000 0.895 238 E CB 0.294 30.015 29.700 0.035 0.000 1.011 238 E HN 0.353 nan 8.360 nan 0.000 0.432 239 E N 6.031 126.291 120.200 0.099 0.000 2.267 239 E HA 0.176 4.485 4.350 -0.067 0.000 0.248 239 E C -0.734 175.944 176.600 0.130 0.000 0.899 239 E CA -0.563 55.931 56.400 0.157 0.000 0.764 239 E CB 0.626 30.463 29.700 0.228 0.000 1.227 239 E HN 0.558 nan 8.360 nan 0.000 0.421 240 L N 3.997 125.261 121.223 0.069 0.000 2.559 240 L HA 0.038 4.338 4.340 -0.067 0.000 0.282 240 L C 0.908 177.621 176.870 -0.262 0.000 1.232 240 L CA 0.594 55.420 54.840 -0.023 0.000 0.885 240 L CB 0.297 42.377 42.059 0.035 0.000 1.131 240 L HN 0.632 nan 8.230 nan 0.000 0.498 241 M N 6.057 125.387 119.600 -0.449 0.000 2.557 241 M HA 0.338 4.778 4.480 -0.067 0.000 0.328 241 M C -0.767 175.276 176.300 -0.428 0.000 1.423 241 M CA -0.344 54.307 55.300 -1.081 0.000 1.418 241 M CB -0.100 32.146 32.600 -0.589 0.000 1.381 241 M HN 0.447 nan 8.290 nan 0.000 0.467 242 V N 0.776 120.453 119.914 -0.395 0.000 3.114 242 V HA 0.570 4.650 4.120 -0.067 0.000 0.308 242 V C -0.388 175.679 176.094 -0.044 0.000 1.168 242 V CA -0.922 61.318 62.300 -0.099 0.000 1.015 242 V CB 1.949 33.855 31.823 0.138 0.000 1.050 242 V HN 0.729 nan 8.190 nan 0.000 0.433 243 D N 2.209 122.628 120.400 0.031 0.000 2.723 243 D HA -0.153 4.447 4.640 -0.067 0.000 0.236 243 D C 0.287 176.457 176.300 -0.217 0.000 1.138 243 D CA 1.383 55.484 54.000 0.169 0.000 0.676 243 D CB -0.877 40.017 40.800 0.156 0.000 1.069 243 D HN 1.073 nan 8.370 nan 0.000 0.430 244 N N 0.352 118.827 118.700 -0.375 0.000 2.802 244 N HA 0.050 4.750 4.740 -0.067 0.000 0.288 244 N C -0.069 175.131 175.510 -0.517 0.000 1.268 244 N CA -0.541 51.876 53.050 -1.055 0.000 1.035 244 N CB -0.446 37.623 38.487 -0.697 0.000 1.353 244 N HN 0.426 nan 8.380 nan 0.000 0.522 245 W N -0.470 120.713 121.300 -0.194 0.000 2.761 245 W HA 0.548 5.167 4.660 -0.069 0.000 0.340 245 W C -0.460 176.227 176.519 0.281 0.000 1.072 245 W CA -1.116 56.306 57.345 0.129 0.000 1.215 245 W CB 0.703 30.219 29.460 0.093 0.000 1.420 245 W HN -0.132 nan 8.180 nan 0.000 0.519 246 R N 4.097 124.850 120.500 0.422 0.000 2.368 246 R HA 0.413 4.713 4.340 -0.067 0.000 0.302 246 R C -2.121 174.334 176.300 0.258 0.000 1.002 246 R CA -1.481 54.734 56.100 0.192 0.000 0.929 246 R CB 1.555 31.989 30.300 0.224 0.000 1.073 246 R HN 0.195 nan 8.270 nan 0.000 0.464 247 P HA 0.080 nan 4.420 nan 0.000 0.274 247 P C -0.966 176.390 177.300 0.093 0.000 1.256 247 P CA -0.344 62.904 63.100 0.245 0.000 0.795 247 P CB 0.621 32.398 31.700 0.128 0.000 1.038 248 A N 1.715 124.578 122.820 0.071 0.000 2.540 248 A HA 0.117 4.397 4.320 -0.067 0.000 0.239 248 A C 0.509 178.077 177.584 -0.027 0.000 1.061 248 A CA 0.212 52.239 52.037 -0.015 0.000 0.758 248 A CB -0.442 18.545 19.000 -0.023 0.000 0.991 248 A HN 0.433 nan 8.150 nan 0.000 0.502 249 Q N 0.908 120.680 119.800 -0.046 0.000 2.241 249 Q HA 0.462 4.761 4.340 -0.067 0.000 0.262 249 Q C -2.524 173.453 176.000 -0.038 0.000 1.014 249 Q CA -2.132 53.652 55.803 -0.031 0.000 0.885 249 Q CB 0.141 28.875 28.738 -0.008 0.000 1.311 249 Q HN 0.474 nan 8.270 nan 0.000 0.461 250 P HA -0.044 nan 4.420 nan 0.000 0.263 250 P C 0.518 177.802 177.300 -0.027 0.000 1.195 250 P CA 0.000 63.084 63.100 -0.028 0.000 0.762 250 P CB 0.422 32.111 31.700 -0.018 0.000 0.799 251 L N 4.408 125.604 121.223 -0.045 0.000 2.141 251 L HA -0.106 4.194 4.340 -0.067 0.000 0.209 251 L C 1.133 177.996 176.870 -0.010 0.000 1.094 251 L CA 1.581 56.389 54.840 -0.053 0.000 0.763 251 L CB -0.774 41.238 42.059 -0.077 0.000 0.908 251 L HN 0.412 nan 8.230 nan 0.000 0.437 252 K N -1.139 119.257 120.400 -0.007 0.000 1.867 252 K HA -0.367 3.913 4.320 -0.067 0.000 0.140 252 K C 0.394 177.003 176.600 0.014 0.000 1.408 252 K CA 1.668 57.959 56.287 0.007 0.000 0.461 252 K CB -1.330 31.181 32.500 0.019 0.000 0.594 252 K HN 0.316 nan 8.250 nan 0.000 0.888 253 N N 2.394 121.110 118.700 0.027 0.000 3.303 253 N HA 0.091 4.791 4.740 -0.067 0.000 0.304 253 N C -1.131 174.407 175.510 0.047 0.000 1.302 253 N CA 0.298 53.366 53.050 0.031 0.000 1.213 253 N CB -0.039 38.467 38.487 0.031 0.000 1.481 253 N HN 0.216 nan 8.380 nan 0.000 0.546 254 R N 0.244 120.771 120.500 0.045 0.000 2.808 254 R HA 0.408 4.708 4.340 -0.067 0.000 0.272 254 R C -0.893 175.437 176.300 0.049 0.000 0.995 254 R CA -0.786 55.355 56.100 0.069 0.000 0.917 254 R CB 1.949 32.314 30.300 0.108 0.000 1.217 254 R HN 0.288 nan 8.270 nan 0.000 0.471 255 Q N 1.645 121.489 119.800 0.074 0.000 2.337 255 Q HA 0.459 4.759 4.340 -0.067 0.000 0.270 255 Q C -0.808 175.250 176.000 0.098 0.000 1.043 255 Q CA -0.629 55.209 55.803 0.058 0.000 0.794 255 Q CB 2.826 31.594 28.738 0.050 0.000 1.281 255 Q HN 0.420 nan 8.270 nan 0.000 0.446 256 I N 2.906 123.518 120.570 0.069 0.000 2.342 256 I HA 0.268 4.398 4.170 -0.067 0.000 0.291 256 I C -0.025 176.179 176.117 0.144 0.000 1.010 256 I CA -0.577 60.801 61.300 0.130 0.000 1.308 256 I CB 0.594 38.609 38.000 0.025 0.000 1.400 256 I HN 0.232 nan 8.210 nan 0.000 0.488 257 K N 4.999 125.517 120.400 0.196 0.000 2.156 257 K HA 0.746 5.026 4.320 -0.067 0.000 0.254 257 K C -0.616 176.079 176.600 0.160 0.000 0.950 257 K CA -0.628 55.735 56.287 0.126 0.000 0.849 257 K CB 2.233 34.777 32.500 0.074 0.000 1.100 257 K HN 0.652 nan 8.250 nan 0.000 0.434 258 A N 0.663 123.477 122.820 -0.010 0.000 2.325 258 A HA 0.365 4.645 4.320 -0.067 0.000 0.333 258 A C 0.732 178.096 177.584 -0.367 0.000 1.155 258 A CA -0.444 51.430 52.037 -0.271 0.000 0.814 258 A CB 0.693 19.321 19.000 -0.620 0.000 1.206 258 A HN 0.714 nan 8.150 nan 0.000 0.482 259 S N 0.382 115.767 115.700 -0.524 0.000 2.575 259 S HA 0.364 4.793 4.470 -0.067 0.000 0.215 259 S C 0.086 174.695 174.600 0.015 0.000 0.966 259 S CA 0.043 57.991 58.200 -0.420 0.000 0.911 259 S CB -0.796 61.728 63.200 -1.127 0.000 0.780 259 S HN 1.027 nan 8.310 nan 0.000 0.514 260 F N 0.623 120.551 119.950 -0.036 0.000 2.640 260 F HA 0.761 5.247 4.527 -0.067 0.000 0.324 260 F C -0.144 175.545 175.800 -0.186 0.000 1.077 260 F CA -1.677 56.259 58.000 -0.107 0.000 0.965 260 F CB 0.550 39.428 39.000 -0.204 0.000 1.351 260 F HN 0.199 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.294 120.400 -0.176 0.000 2.780 261 K HA 0.000 4.280 4.320 -0.067 0.000 0.191 261 K CA 0.000 56.133 56.287 -0.257 0.000 0.838 261 K CB 0.000 32.518 32.500 0.029 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543