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 1fsr_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ SHLHMGSLDG 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 0.000 175.380 175.328 0.087 0.000 0.993 3 H CA 0.000 56.071 56.048 0.038 0.000 1.023 3 H CB 0.000 29.775 29.762 0.022 0.000 1.292 4 H N 3.809 122.762 119.070 -0.195 0.000 2.871 4 H HA 0.174 10.663 4.556 9.888 0.000 0.355 4 H C 0.517 175.734 175.328 -0.186 0.000 1.092 4 H CA 0.298 56.143 56.048 -0.338 0.000 1.420 4 H CB 0.023 29.485 29.762 -0.499 0.000 1.400 4 H HN 0.455 nan 8.280 nan 0.000 0.604 5 W N 3.459 124.617 121.300 -0.236 0.000 2.073 5 W HA 0.421 11.007 4.660 9.876 0.000 0.358 5 W C -0.223 176.104 176.519 -0.319 0.000 1.321 5 W CA -0.020 57.187 57.345 -0.230 0.000 1.317 5 W CB -0.426 28.770 29.460 -0.440 0.000 1.226 5 W HN 0.712 nan 8.180 nan 0.000 0.622 6 G N 0.362 109.339 108.800 0.296 0.000 2.529 6 G HA2 0.340 10.232 3.960 9.887 0.000 0.238 6 G HA3 0.340 10.232 3.960 9.887 0.000 0.238 6 G C -1.719 173.130 174.900 -0.085 0.000 1.207 6 G CA -0.669 44.392 45.100 -0.066 0.000 0.928 6 G HN 0.470 nan 8.290 nan 0.000 0.495 7 Y N 0.834 121.142 120.300 0.014 0.000 2.675 7 Y HA 0.469 10.946 4.550 9.878 0.000 0.248 7 Y C 1.554 177.379 175.900 -0.125 0.000 1.161 7 Y CA -0.181 57.899 58.100 -0.034 0.000 1.203 7 Y CB 0.994 39.435 38.460 -0.031 0.000 1.262 7 Y HN 0.680 nan 8.280 nan 0.000 0.544 8 G N 0.173 108.952 108.800 -0.034 0.000 2.563 8 G HA2 0.145 10.037 3.960 9.887 0.000 0.283 8 G HA3 0.145 10.037 3.960 9.887 0.000 0.283 8 G C 0.837 175.673 174.900 -0.107 0.000 1.309 8 G CA -0.285 44.764 45.100 -0.085 0.000 1.022 8 G HN 0.092 nan 8.290 nan 0.000 0.501 9 K N -1.099 119.176 120.400 -0.208 0.000 2.155 9 K HA -0.022 10.230 4.320 9.887 0.000 0.203 9 K C 1.865 178.437 176.600 -0.046 0.000 1.052 9 K CA 1.527 57.719 56.287 -0.159 0.000 0.948 9 K CB -0.355 31.991 32.500 -0.258 0.000 0.728 9 K HN 0.693 nan 8.250 nan 0.000 0.448 10 H N -1.216 117.799 119.070 -0.091 0.000 2.539 10 H HA 0.151 10.639 4.556 9.887 0.000 0.269 10 H C 0.167 175.246 175.328 -0.415 0.000 0.980 10 H CA 0.417 56.311 56.048 -0.256 0.000 1.152 10 H CB 0.264 29.947 29.762 -0.130 0.000 1.407 10 H HN 0.327 nan 8.280 nan 0.000 0.564 11 N N -0.375 118.255 118.700 -0.117 0.000 2.110 11 N HA 0.050 10.722 4.740 9.887 0.000 0.230 11 N C 0.569 176.170 175.510 0.151 0.000 1.353 11 N CA 0.134 53.187 53.050 0.004 0.000 0.807 11 N CB -0.239 38.281 38.487 0.055 0.000 1.244 11 N HN 0.127 nan 8.380 nan 0.000 0.504 12 G N 1.500 110.318 108.800 0.030 0.000 2.683 12 G HA2 0.293 10.185 3.960 9.887 0.000 0.260 12 G HA3 0.293 10.185 3.960 9.887 0.000 0.260 12 G C -1.392 173.166 174.900 -0.569 0.000 1.238 12 G CA -0.889 44.133 45.100 -0.129 0.000 0.934 12 G HN -0.078 nan 8.290 nan 0.000 0.534 13 P HA -0.216 nan 4.420 nan 0.000 0.219 13 P C 1.701 178.515 177.300 -0.810 0.000 1.158 13 P CA 1.815 63.827 63.100 -1.813 0.000 0.895 13 P CB 0.087 31.122 31.700 -1.109 0.000 0.792 14 E N -1.625 118.338 120.200 -0.395 0.000 2.533 14 E HA -0.209 10.073 4.350 9.887 0.000 0.201 14 E C 1.128 177.676 176.600 -0.087 0.000 1.097 14 E CA 1.165 57.455 56.400 -0.184 0.000 0.887 14 E CB -0.825 28.776 29.700 -0.165 0.000 0.855 14 E HN 0.462 nan 8.360 nan 0.000 0.540 15 H N -1.532 117.528 119.070 -0.017 0.000 2.800 15 H HA 0.044 10.531 4.556 9.885 0.000 0.257 15 H C 0.982 176.437 175.328 0.211 0.000 0.967 15 H CA 0.152 56.271 56.048 0.119 0.000 1.192 15 H CB -0.033 29.798 29.762 0.115 0.000 1.441 15 H HN 0.163 nan 8.280 nan 0.000 0.461 16 W N 2.460 123.873 121.300 0.188 0.000 2.292 16 W HA -0.222 10.360 4.660 9.870 0.000 0.304 16 W C 2.547 179.159 176.519 0.155 0.000 1.228 16 W CA 1.567 59.007 57.345 0.158 0.000 1.241 16 W CB -1.372 28.119 29.460 0.050 0.000 1.142 16 W HN 0.527 nan 8.180 nan 0.000 0.520 17 H N 0.116 119.364 119.070 0.297 0.000 2.489 17 H HA -0.083 10.404 4.556 9.885 0.000 0.295 17 H C 1.530 176.929 175.328 0.118 0.000 1.082 17 H CA 1.698 57.854 56.048 0.180 0.000 1.295 17 H CB -0.541 29.278 29.762 0.094 0.000 1.380 17 H HN 0.179 nan 8.280 nan 0.000 0.548 18 K N 0.127 120.210 120.400 -0.528 0.000 2.155 18 K HA -0.063 10.189 4.320 9.887 0.000 0.203 18 K C 1.417 177.900 176.600 -0.196 0.000 1.052 18 K CA 1.203 57.250 56.287 -0.400 0.000 0.948 18 K CB 0.326 32.628 32.500 -0.330 0.000 0.728 18 K HN 0.316 nan 8.250 nan 0.000 0.448 19 D N -0.761 119.535 120.400 -0.173 0.000 2.338 19 D HA 0.047 10.619 4.640 9.887 0.000 0.208 19 D C -0.350 175.471 176.300 -0.798 0.000 0.997 19 D CA 0.670 54.400 54.000 -0.450 0.000 0.880 19 D CB 0.522 41.041 40.800 -0.468 0.000 0.980 19 D HN 0.017 nan 8.370 nan 0.000 0.509 20 F N 0.214 120.160 119.950 -0.006 0.000 2.691 20 F HA 0.302 10.769 4.527 9.900 0.000 0.371 20 F C -1.894 173.933 175.800 0.045 0.000 1.159 20 F CA -1.948 56.047 58.000 -0.010 0.000 1.174 20 F CB 1.941 40.896 39.000 -0.074 0.000 1.419 20 F HN -0.262 nan 8.300 nan 0.000 0.514 21 P HA -0.206 nan 4.420 nan 0.000 0.220 21 P C 1.825 179.210 177.300 0.142 0.000 1.144 21 P CA 1.071 64.251 63.100 0.133 0.000 0.800 21 P CB 0.312 32.057 31.700 0.074 0.000 0.772 22 I N -0.667 119.993 120.570 0.150 0.000 3.176 22 I HA -0.043 10.059 4.170 9.887 0.000 0.275 22 I C 1.831 178.025 176.117 0.128 0.000 1.298 22 I CA 0.179 61.550 61.300 0.119 0.000 1.445 22 I CB -1.038 37.022 38.000 0.101 0.000 1.075 22 I HN -0.161 nan 8.210 nan 0.000 0.482 23 A N -0.035 122.893 122.820 0.179 0.000 2.125 23 A HA -0.127 10.125 4.320 9.887 0.000 0.219 23 A C 1.826 179.487 177.584 0.128 0.000 1.156 23 A CA 1.183 53.332 52.037 0.187 0.000 0.671 23 A CB -0.401 18.773 19.000 0.291 0.000 0.794 23 A HN 0.428 nan 8.150 nan 0.000 0.459 24 K N 0.038 120.500 120.400 0.104 0.000 2.514 24 K HA 0.209 10.460 4.320 9.887 0.000 0.207 24 K C 0.895 177.525 176.600 0.050 0.000 1.035 24 K CA 0.307 56.625 56.287 0.053 0.000 1.113 24 K CB 0.472 32.985 32.500 0.023 0.000 0.846 24 K HN 0.315 nan 8.250 nan 0.000 0.491 25 G N 1.470 110.310 108.800 0.066 0.000 2.527 25 G HA2 -0.076 9.816 3.960 9.887 0.000 0.279 25 G HA3 -0.076 9.816 3.960 9.887 0.000 0.279 25 G C 0.610 175.543 174.900 0.055 0.000 1.374 25 G CA -0.185 44.952 45.100 0.061 0.000 1.053 25 G HN 0.097 nan 8.290 nan 0.000 0.539 26 E N -0.549 119.686 120.200 0.058 0.000 2.452 26 E HA 0.030 10.312 4.350 9.887 0.000 0.197 26 E C 0.686 177.334 176.600 0.079 0.000 1.022 26 E CA 0.299 56.733 56.400 0.057 0.000 0.890 26 E CB 0.503 30.233 29.700 0.051 0.000 0.918 26 E HN 0.515 nan 8.360 nan 0.000 0.496 27 R N 1.072 121.632 120.500 0.099 0.000 2.653 27 R HA 0.277 10.549 4.340 9.887 0.000 0.269 27 R C -0.100 176.301 176.300 0.169 0.000 1.603 27 R CA -0.303 55.885 56.100 0.146 0.000 1.671 27 R CB 0.769 31.158 30.300 0.148 0.000 1.300 27 R HN -0.172 nan 8.270 nan 0.000 0.668 28 Q N 0.724 120.612 119.800 0.146 0.000 2.214 28 Q HA 0.508 10.780 4.340 9.887 0.000 0.251 28 Q C -0.272 175.822 176.000 0.156 0.000 0.936 28 Q CA -0.327 55.562 55.803 0.143 0.000 0.894 28 Q CB 2.343 31.139 28.738 0.097 0.000 1.252 28 Q HN 0.282 nan 8.270 nan 0.000 0.448 29 S N 1.951 117.738 115.700 0.145 0.000 2.600 29 S HA 0.680 11.082 4.470 9.887 0.000 0.300 29 S C -2.365 172.199 174.600 -0.060 0.000 1.087 29 S CA -1.145 57.063 58.200 0.013 0.000 0.965 29 S CB 2.031 65.224 63.200 -0.012 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.530 nan 4.420 nan 0.000 0.284 30 P C -0.973 176.092 177.300 -0.392 0.000 1.292 30 P CA -0.470 62.218 63.100 -0.687 0.000 0.800 30 P CB 0.689 31.853 31.700 -0.893 0.000 1.188 31 V N -4.107 115.546 119.914 -0.435 0.000 3.160 31 V HA 0.592 10.644 4.120 9.887 0.000 0.310 31 V C -0.915 175.071 176.094 -0.181 0.000 1.181 31 V CA -1.089 61.050 62.300 -0.269 0.000 1.047 31 V CB 1.510 33.101 31.823 -0.386 0.000 1.068 31 V HN 0.455 nan 8.190 nan 0.000 0.441 32 D N 0.628 120.935 120.400 -0.156 0.000 2.225 32 D HA 0.503 11.075 4.640 9.887 0.000 0.248 32 D C -0.469 175.715 176.300 -0.193 0.000 1.096 32 D CA -0.290 53.633 54.000 -0.128 0.000 0.863 32 D CB 1.107 41.843 40.800 -0.105 0.000 1.156 32 D HN 0.656 nan 8.370 nan 0.000 0.450 33 I N 3.385 123.813 120.570 -0.236 0.000 2.301 33 I HA 0.124 10.226 4.170 9.887 0.000 0.292 33 I C 0.012 175.908 176.117 -0.368 0.000 1.046 33 I CA -0.453 60.604 61.300 -0.406 0.000 1.282 33 I CB 1.006 38.577 38.000 -0.716 0.000 1.409 33 I HN 0.376 nan 8.210 nan 0.000 0.484 34 D N 5.546 125.779 120.400 -0.278 0.000 2.441 34 D HA 0.023 10.595 4.640 9.887 0.000 0.221 34 D C 1.521 177.697 176.300 -0.208 0.000 1.156 34 D CA -0.194 53.700 54.000 -0.177 0.000 0.896 34 D CB 1.105 41.846 40.800 -0.099 0.000 1.028 34 D HN 0.679 nan 8.370 nan 0.000 0.509 35 T N 0.999 115.410 114.554 -0.238 0.000 2.869 35 T HA -0.217 10.065 4.350 9.887 0.000 0.270 35 T C 1.052 175.506 174.700 -0.410 0.000 1.082 35 T CA 1.156 63.090 62.100 -0.276 0.000 1.123 35 T CB -0.215 68.514 68.868 -0.231 0.000 0.856 35 T HN 0.478 nan 8.240 nan 0.000 0.499 36 H N -0.554 118.520 119.070 0.006 0.000 2.486 36 H HA 0.374 10.863 4.556 9.889 0.000 0.284 36 H C 0.989 176.316 175.328 -0.002 0.000 1.103 36 H CA 0.020 56.078 56.048 0.017 0.000 1.089 36 H CB 0.729 30.501 29.762 0.018 0.000 1.603 36 H HN 0.379 nan 8.280 nan 0.000 0.557 37 T N -0.538 114.028 114.554 0.019 0.000 3.075 37 T HA 0.247 10.529 4.350 9.887 0.000 0.251 37 T C 1.089 175.781 174.700 -0.014 0.000 0.979 37 T CA 0.265 62.366 62.100 0.002 0.000 1.033 37 T CB 0.442 69.293 68.868 -0.027 0.000 1.104 37 T HN 0.366 nan 8.240 nan 0.000 0.473 38 A N 2.828 125.619 122.820 -0.048 0.000 2.483 38 A HA 0.490 10.742 4.320 9.887 0.000 0.238 38 A C 0.197 177.787 177.584 0.009 0.000 1.070 38 A CA 0.075 52.102 52.037 -0.017 0.000 0.770 38 A CB 0.007 18.989 19.000 -0.029 0.000 1.008 38 A HN 0.529 nan 8.150 nan 0.000 0.497 39 K N 1.760 122.170 120.400 0.016 0.000 2.426 39 K HA 0.434 10.686 4.320 9.887 0.000 0.251 39 K C -1.103 175.489 176.600 -0.015 0.000 0.941 39 K CA -0.750 55.543 56.287 0.010 0.000 0.808 39 K CB 1.177 33.690 32.500 0.022 0.000 1.265 39 K HN 0.561 nan 8.250 nan 0.000 0.432 40 Y N 1.976 122.192 120.300 -0.140 0.000 2.712 40 Y HA 0.004 10.486 4.550 9.885 0.000 0.333 40 Y C -0.573 175.266 175.900 -0.101 0.000 1.225 40 Y CA 0.664 58.659 58.100 -0.174 0.000 1.499 40 Y CB 0.668 39.037 38.460 -0.151 0.000 1.288 40 Y HN 0.750 nan 8.280 nan 0.000 0.575 41 D N 8.797 128.699 120.400 -0.830 0.000 2.446 41 D HA 0.263 10.835 4.640 9.887 0.000 0.251 41 D C -1.978 173.814 176.300 -0.847 0.000 1.137 41 D CA -2.396 51.224 54.000 -0.634 0.000 0.890 41 D CB 1.375 41.995 40.800 -0.302 0.000 1.071 41 D HN 0.377 nan 8.370 nan 0.000 0.528 42 P HA -0.159 nan 4.420 nan 0.000 0.222 42 P C 1.095 178.278 177.300 -0.195 0.000 1.142 42 P CA 0.752 63.604 63.100 -0.414 0.000 0.788 42 P CB 0.245 31.887 31.700 -0.097 0.000 0.767 43 S N -1.320 114.272 115.700 -0.181 0.000 2.528 43 S HA 0.030 10.432 4.470 9.887 0.000 0.219 43 S C 0.953 175.508 174.600 -0.075 0.000 0.985 43 S CA -0.273 57.871 58.200 -0.093 0.000 0.914 43 S CB -1.018 62.141 63.200 -0.068 0.000 0.776 43 S HN 0.027 nan 8.310 nan 0.000 0.526 44 L N 2.933 124.090 121.223 -0.110 0.000 2.455 44 L HA 0.201 10.473 4.340 9.887 0.000 0.272 44 L C 0.691 177.554 176.870 -0.010 0.000 1.174 44 L CA -0.199 54.615 54.840 -0.043 0.000 0.869 44 L CB 0.431 42.462 42.059 -0.046 0.000 1.130 44 L HN 0.231 nan 8.230 nan 0.000 0.474 45 K N 3.773 124.181 120.400 0.013 0.000 2.155 45 K HA 0.418 10.670 4.320 9.887 0.000 0.237 45 K C -2.285 174.340 176.600 0.042 0.000 1.040 45 K CA -1.671 54.625 56.287 0.016 0.000 0.912 45 K CB -0.054 32.447 32.500 0.001 0.000 1.137 45 K HN 0.260 nan 8.250 nan 0.000 0.498 46 P HA 0.126 nan 4.420 nan 0.000 0.275 46 P C -0.328 176.981 177.300 0.014 0.000 1.227 46 P CA -0.330 62.794 63.100 0.040 0.000 0.781 46 P CB 0.484 32.193 31.700 0.015 0.000 0.906 47 L N 2.148 123.388 121.223 0.028 0.000 2.367 47 L HA 0.190 10.462 4.340 9.887 0.000 0.275 47 L C 0.280 177.079 176.870 -0.119 0.000 1.129 47 L CA 0.239 55.028 54.840 -0.086 0.000 0.839 47 L CB 0.617 42.591 42.059 -0.143 0.000 1.133 47 L HN 0.373 nan 8.230 nan 0.000 0.453 48 S N 3.984 119.588 115.700 -0.160 0.000 2.520 48 S HA 0.389 10.791 4.470 9.887 0.000 0.324 48 S C -0.387 174.068 174.600 -0.242 0.000 1.069 48 S CA -0.622 57.480 58.200 -0.162 0.000 1.121 48 S CB 0.722 63.849 63.200 -0.120 0.000 0.971 48 S HN 0.399 nan 8.310 nan 0.000 0.463 49 V N 5.494 125.232 119.914 -0.294 0.000 2.180 49 V HA 0.258 10.310 4.120 9.887 0.000 0.265 49 V C 0.099 175.904 176.094 -0.481 0.000 1.214 49 V CA -0.628 61.370 62.300 -0.502 0.000 1.130 49 V CB 0.215 31.686 31.823 -0.587 0.000 1.266 49 V HN 0.874 nan 8.190 nan 0.000 0.473 50 S N 3.100 118.630 115.700 -0.284 0.000 3.065 50 S HA 0.289 10.691 4.470 9.887 0.000 0.311 50 S C 0.051 174.683 174.600 0.053 0.000 1.204 50 S CA -0.274 57.856 58.200 -0.115 0.000 1.040 50 S CB -0.328 62.840 63.200 -0.053 0.000 1.436 50 S HN 0.556 nan 8.310 nan 0.000 0.532 51 Y N 2.237 122.507 120.300 -0.050 0.000 2.801 51 Y HA 0.149 10.623 4.550 9.874 0.000 0.318 51 Y C 0.991 176.871 175.900 -0.034 0.000 1.073 51 Y CA -2.156 55.914 58.100 -0.051 0.000 1.360 51 Y CB -1.170 37.254 38.460 -0.060 0.000 1.220 51 Y HN 0.523 nan 8.280 nan 0.000 0.536 52 D N 0.011 120.481 120.400 0.118 0.000 2.157 52 D HA -0.226 10.346 4.640 9.887 0.000 0.197 52 D C 0.360 176.694 176.300 0.058 0.000 0.995 52 D CA 1.264 55.303 54.000 0.064 0.000 0.860 52 D CB -0.561 40.261 40.800 0.036 0.000 1.016 52 D HN 0.246 nan 8.370 nan 0.000 0.452 53 Q N 0.655 120.485 119.800 0.049 0.000 2.300 53 Q HA 0.475 10.747 4.340 9.887 0.000 0.262 53 Q C -0.474 175.553 176.000 0.046 0.000 1.109 53 Q CA -0.462 55.367 55.803 0.043 0.000 0.905 53 Q CB 1.023 29.782 28.738 0.036 0.000 1.280 53 Q HN 0.413 nan 8.270 nan 0.000 0.426 54 A N 2.478 125.330 122.820 0.054 0.000 2.520 54 A HA 0.187 10.439 4.320 9.887 0.000 0.235 54 A C 0.770 178.421 177.584 0.110 0.000 1.065 54 A CA 0.372 52.456 52.037 0.078 0.000 0.764 54 A CB 0.203 19.259 19.000 0.093 0.000 1.002 54 A HN 0.828 nan 8.150 nan 0.000 0.502 55 T N -1.489 113.178 114.554 0.189 0.000 3.332 55 T HA 0.282 10.564 4.350 9.887 0.000 0.304 55 T C 0.419 175.320 174.700 0.336 0.000 0.971 55 T CA 0.393 62.627 62.100 0.223 0.000 0.954 55 T CB -0.972 68.005 68.868 0.183 0.000 1.175 55 T HN 1.295 nan 8.240 nan 0.000 0.519 56 S N 1.199 117.136 115.700 0.395 0.000 2.549 56 S HA 0.447 10.849 4.470 9.887 0.000 0.286 56 S C 0.747 175.380 174.600 0.056 0.000 1.314 56 S CA -0.515 57.789 58.200 0.173 0.000 1.062 56 S CB 0.521 63.902 63.200 0.301 0.000 0.865 56 S HN 0.428 nan 8.310 nan 0.000 0.498 57 L N 2.356 123.532 121.223 -0.079 0.000 2.738 57 L HA 0.437 10.709 4.340 9.887 0.000 0.175 57 L C 0.983 177.832 176.870 -0.036 0.000 1.125 57 L CA -0.252 54.568 54.840 -0.034 0.000 0.857 57 L CB -0.030 42.005 42.059 -0.039 0.000 1.300 57 L HN 0.528 nan 8.230 nan 0.000 0.499 58 R N -0.380 120.049 120.500 -0.118 0.000 2.892 58 R HA 0.700 10.972 4.340 9.887 0.000 0.265 58 R C -1.497 174.678 176.300 -0.208 0.000 1.025 58 R CA -0.672 55.367 56.100 -0.103 0.000 0.982 58 R CB 2.481 32.715 30.300 -0.109 0.000 1.185 58 R HN -0.098 nan 8.270 nan 0.000 0.484 59 I N 1.870 122.338 120.570 -0.170 0.000 2.533 59 I HA 0.438 10.540 4.170 9.887 0.000 0.290 59 I C -1.730 174.260 176.117 -0.211 0.000 1.056 59 I CA -0.541 60.581 61.300 -0.297 0.000 1.057 59 I CB 1.855 39.713 38.000 -0.237 0.000 1.240 59 I HN 0.551 nan 8.210 nan 0.000 0.423 60 L N 4.545 125.594 121.223 -0.289 0.000 2.600 60 L HA 0.721 10.993 4.340 9.887 0.000 0.257 60 L C -1.341 175.444 176.870 -0.142 0.000 1.048 60 L CA -0.687 54.055 54.840 -0.163 0.000 0.869 60 L CB 1.566 43.547 42.059 -0.130 0.000 1.482 60 L HN 0.417 nan 8.230 nan 0.000 0.408 61 N N 1.354 120.019 118.700 -0.059 0.000 2.476 61 N HA 0.309 10.980 4.740 9.887 0.000 0.257 61 N C -0.760 174.743 175.510 -0.012 0.000 0.970 61 N CA -0.329 52.709 53.050 -0.020 0.000 0.938 61 N CB 0.878 39.374 38.487 0.015 0.000 1.144 61 N HN 0.862 nan 8.380 nan 0.000 0.500 62 N N 3.072 121.769 118.700 -0.004 0.000 2.279 62 N HA 0.167 10.839 4.740 9.887 0.000 0.226 62 N C 1.003 176.555 175.510 0.070 0.000 1.126 62 N CA 0.285 53.349 53.050 0.023 0.000 0.846 62 N CB -0.033 38.470 38.487 0.026 0.000 1.050 62 N HN 0.692 nan 8.380 nan 0.000 0.502 63 G N 0.468 109.329 108.800 0.103 0.000 2.267 63 G HA2 -0.409 9.483 3.960 9.887 0.000 0.257 63 G HA3 -0.409 9.483 3.960 9.887 0.000 0.257 63 G C 0.779 175.871 174.900 0.321 0.000 0.998 63 G CA 0.692 45.897 45.100 0.174 0.000 0.620 63 G HN 0.676 nan 8.290 nan 0.000 0.529 64 H N 0.382 119.563 119.070 0.185 0.000 2.506 64 H HA 0.649 11.120 4.556 9.857 0.000 0.289 64 H C 0.897 176.464 175.328 0.398 0.000 1.009 64 H CA 1.512 57.757 56.048 0.328 0.000 1.303 64 H CB 0.568 30.488 29.762 0.263 0.000 1.453 64 H HN 1.320 nan 8.280 nan 0.000 0.526 65 A N 0.548 123.238 122.820 -0.217 0.000 2.515 65 A HA 0.321 10.573 4.320 9.887 0.000 0.292 65 A C -1.800 175.704 177.584 -0.133 0.000 1.065 65 A CA -0.581 51.279 52.037 -0.295 0.000 0.641 65 A CB -0.231 18.342 19.000 -0.711 0.000 1.306 65 A HN 0.275 nan 8.150 nan 0.000 0.441 66 F N 2.122 121.967 119.950 -0.174 0.000 2.495 66 F HA 0.523 10.970 4.527 9.867 0.000 0.365 66 F C 0.095 175.822 175.800 -0.122 0.000 1.090 66 F CA 0.297 58.236 58.000 -0.101 0.000 1.235 66 F CB 0.412 39.398 39.000 -0.024 0.000 1.119 66 F HN 0.531 nan 8.300 nan 0.000 0.562 67 N N 4.206 122.293 118.700 -1.021 0.000 2.262 67 N HA 0.601 11.273 4.740 9.887 0.000 0.295 67 N C -1.807 173.072 175.510 -1.053 0.000 1.161 67 N CA -0.582 51.964 53.050 -0.840 0.000 0.767 67 N CB 2.591 40.839 38.487 -0.398 0.000 1.499 67 N HN 0.409 nan 8.380 nan 0.000 0.476 68 V N 1.313 120.762 119.914 -0.776 0.000 2.686 68 V HA 0.335 10.387 4.120 9.887 0.000 0.306 68 V C -0.588 175.091 176.094 -0.692 0.000 1.065 68 V CA -0.671 61.136 62.300 -0.822 0.000 0.894 68 V CB 2.144 33.326 31.823 -1.068 0.000 1.004 68 V HN 0.619 nan 8.190 nan 0.000 0.424 69 E N 2.720 122.527 120.200 -0.654 0.000 2.195 69 E HA 0.721 11.002 4.350 9.887 0.000 0.271 69 E C -1.553 174.684 176.600 -0.606 0.000 0.923 69 E CA -0.349 55.775 56.400 -0.460 0.000 0.790 69 E CB 1.891 31.441 29.700 -0.250 0.000 1.155 69 E HN 0.509 nan 8.360 nan 0.000 0.402 70 F N 0.691 120.616 119.950 -0.043 0.000 2.575 70 F HA 0.242 10.689 4.527 9.866 0.000 0.330 70 F C 0.183 175.991 175.800 0.014 0.000 1.056 70 F CA -1.130 56.866 58.000 -0.005 0.000 0.964 70 F CB 1.062 40.051 39.000 -0.018 0.000 1.258 70 F HN 0.284 nan 8.300 nan 0.000 0.484 71 D N 1.243 121.777 120.400 0.224 0.000 2.336 71 D HA 0.089 10.661 4.640 9.887 0.000 0.249 71 D C -0.243 176.156 176.300 0.164 0.000 1.213 71 D CA -0.367 53.722 54.000 0.149 0.000 0.870 71 D CB 0.473 41.341 40.800 0.113 0.000 1.076 71 D HN 0.531 nan 8.370 nan 0.000 0.483 72 D N 1.445 121.956 120.400 0.186 0.000 2.643 72 D HA -0.020 10.552 4.640 9.887 0.000 0.244 72 D C 0.882 177.317 176.300 0.225 0.000 1.257 72 D CA -0.262 53.870 54.000 0.219 0.000 0.831 72 D CB -0.211 40.827 40.800 0.396 0.000 1.043 72 D HN 0.233 nan 8.370 nan 0.000 0.488 73 S N -0.680 115.113 115.700 0.154 0.000 2.414 73 S HA -0.065 10.336 4.470 9.887 0.000 0.227 73 S C 0.958 175.619 174.600 0.100 0.000 1.022 73 S CA 0.458 58.739 58.200 0.135 0.000 0.958 73 S CB -0.114 63.143 63.200 0.095 0.000 0.797 73 S HN 0.230 nan 8.310 nan 0.000 0.493 74 Q N 0.491 120.330 119.800 0.066 0.000 2.633 74 Q HA 0.435 10.707 4.340 9.887 0.000 0.292 74 Q C -1.605 174.392 176.000 -0.005 0.000 1.089 74 Q CA -0.739 55.081 55.803 0.029 0.000 0.811 74 Q CB 0.384 29.138 28.738 0.027 0.000 1.472 74 Q HN 0.095 nan 8.270 nan 0.000 0.464 75 D N 1.119 121.505 120.400 -0.024 0.000 2.631 75 D HA 0.177 10.748 4.640 9.887 0.000 0.227 75 D C 0.270 176.563 176.300 -0.012 0.000 1.146 75 D CA 0.145 54.119 54.000 -0.043 0.000 1.009 75 D CB 0.321 41.087 40.800 -0.056 0.000 1.057 75 D HN 0.312 nan 8.370 nan 0.000 0.509 76 K N -0.013 120.389 120.400 0.003 0.000 2.348 76 K HA 0.291 10.543 4.320 9.887 0.000 0.194 76 K C 0.457 177.078 176.600 0.036 0.000 1.052 76 K CA 0.131 56.430 56.287 0.021 0.000 1.004 76 K CB 1.045 33.562 32.500 0.029 0.000 0.873 76 K HN 0.112 nan 8.250 nan 0.000 0.523 77 A N 1.613 124.449 122.820 0.027 0.000 2.651 77 A HA 0.456 10.708 4.320 9.887 0.000 0.290 77 A C -0.547 177.117 177.584 0.134 0.000 1.185 77 A CA -0.724 51.363 52.037 0.083 0.000 0.746 77 A CB 0.459 19.353 19.000 -0.178 0.000 1.213 77 A HN -0.009 nan 8.150 nan 0.000 0.429 78 V N -0.431 119.587 119.914 0.172 0.000 3.155 78 V HA 0.952 11.004 4.120 9.887 0.000 0.313 78 V C -1.071 175.042 176.094 0.031 0.000 1.162 78 V CA -1.135 61.222 62.300 0.095 0.000 1.048 78 V CB 1.828 33.643 31.823 -0.014 0.000 1.092 78 V HN 0.714 nan 8.190 nan 0.000 0.447 79 L N 1.468 122.643 121.223 -0.080 0.000 2.410 79 L HA 0.801 11.073 4.340 9.887 0.000 0.270 79 L C -0.328 176.450 176.870 -0.153 0.000 0.983 79 L CA -0.063 54.628 54.840 -0.248 0.000 0.822 79 L CB 1.715 43.441 42.059 -0.554 0.000 1.285 79 L HN 0.989 nan 8.230 nan 0.000 0.409 80 K N 2.261 122.561 120.400 -0.166 0.000 2.466 80 K HA 0.891 11.143 4.320 9.887 0.000 0.277 80 K C -0.257 176.266 176.600 -0.129 0.000 1.039 80 K CA -0.691 55.535 56.287 -0.102 0.000 0.904 80 K CB 1.558 34.017 32.500 -0.069 0.000 1.506 80 K HN 0.791 nan 8.250 nan 0.000 0.441 81 G N -0.094 108.655 108.800 -0.084 0.000 2.645 81 G HA2 0.079 9.971 3.960 9.887 0.000 0.239 81 G HA3 0.079 9.971 3.960 9.887 0.000 0.239 81 G C 0.507 175.353 174.900 -0.090 0.000 1.331 81 G CA 0.136 45.193 45.100 -0.073 0.000 0.890 81 G HN 1.390 nan 8.290 nan 0.000 0.572 82 G N -0.895 107.879 108.800 -0.042 0.000 2.596 82 G HA2 -0.042 9.850 3.960 9.887 0.000 0.295 82 G HA3 -0.042 9.850 3.960 9.887 0.000 0.295 82 G C -0.354 174.552 174.900 0.009 0.000 1.240 82 G CA 1.702 46.810 45.100 0.012 0.000 0.985 82 G HN 1.540 nan 8.290 nan 0.000 0.555 83 P HA 0.210 nan 4.420 nan 0.000 0.245 83 P C 0.929 178.203 177.300 -0.045 0.000 1.206 83 P CA 0.333 63.431 63.100 -0.005 0.000 0.781 83 P CB -0.002 31.712 31.700 0.024 0.000 0.994 84 L N 0.558 121.721 121.223 -0.101 0.000 2.426 84 L HA 0.216 10.488 4.340 9.887 0.000 0.271 84 L C 0.065 176.947 176.870 0.021 0.000 1.169 84 L CA 0.281 55.074 54.840 -0.079 0.000 0.836 84 L CB -0.182 41.761 42.059 -0.193 0.000 1.112 84 L HN -0.222 nan 8.230 nan 0.000 0.465 85 D N 2.059 122.519 120.400 0.099 0.000 2.461 85 D HA 0.592 11.164 4.640 9.887 0.000 0.240 85 D C 0.235 176.585 176.300 0.082 0.000 1.094 85 D CA 0.563 54.602 54.000 0.065 0.000 0.868 85 D CB 1.366 42.193 40.800 0.045 0.000 1.062 85 D HN 0.788 nan 8.370 nan 0.000 0.530 86 G N 1.432 110.257 108.800 0.043 0.000 2.409 86 G HA2 -0.045 9.847 3.960 9.887 0.000 0.421 86 G HA3 -0.045 9.847 3.960 9.887 0.000 0.421 86 G C -0.673 174.237 174.900 0.018 0.000 1.259 86 G CA -0.935 44.154 45.100 -0.018 0.000 1.011 86 G HN 0.320 nan 8.290 nan 0.000 0.497 87 T N 0.611 115.108 114.554 -0.095 0.000 2.824 87 T HA 0.642 10.924 4.350 9.887 0.000 0.280 87 T C -1.233 173.348 174.700 -0.199 0.000 0.995 87 T CA 0.012 62.064 62.100 -0.080 0.000 1.009 87 T CB 1.278 70.067 68.868 -0.131 0.000 0.955 87 T HN 0.483 nan 8.240 nan 0.000 0.452 88 Y N 1.540 121.728 120.300 -0.186 0.000 2.341 88 Y HA 0.467 10.950 4.550 9.889 0.000 0.338 88 Y C 0.672 176.453 175.900 -0.199 0.000 0.965 88 Y CA -1.004 56.986 58.100 -0.185 0.000 1.108 88 Y CB 1.337 39.725 38.460 -0.119 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 2.909 123.210 120.500 -0.332 0.000 2.254 89 R HA 0.346 10.618 4.340 9.887 0.000 0.318 89 R C -0.913 175.318 176.300 -0.115 0.000 1.031 89 R CA -1.005 54.876 56.100 -0.364 0.000 0.905 89 R CB 0.766 30.544 30.300 -0.871 0.000 1.050 89 R HN 0.627 nan 8.270 nan 0.000 0.456 90 L N 5.189 126.417 121.223 0.009 0.000 2.462 90 L HA 0.086 10.358 4.340 9.887 0.000 0.272 90 L C 0.445 177.286 176.870 -0.048 0.000 1.166 90 L CA 0.924 55.665 54.840 -0.166 0.000 0.880 90 L CB 0.557 42.384 42.059 -0.388 0.000 1.142 90 L HN 0.813 nan 8.230 nan 0.000 0.473 91 I N 2.579 123.181 120.570 0.054 0.000 4.244 91 I HA 0.206 10.308 4.170 9.887 0.000 0.318 91 I C -0.229 176.028 176.117 0.233 0.000 1.282 91 I CA 0.042 61.457 61.300 0.192 0.000 1.276 91 I CB 0.280 38.397 38.000 0.195 0.000 1.183 91 I HN 0.906 nan 8.210 nan 0.000 0.431 92 Q N -0.437 119.494 119.800 0.218 0.000 2.756 92 Q HA 0.487 10.759 4.340 9.887 0.000 0.295 92 Q C -1.237 174.928 176.000 0.274 0.000 0.903 92 Q CA -0.732 55.229 55.803 0.264 0.000 0.768 92 Q CB 1.394 30.146 28.738 0.024 0.000 1.472 92 Q HN -0.049 nan 8.270 nan 0.000 0.416 93 S N 0.259 116.106 115.700 0.245 0.000 2.546 93 S HA 0.763 11.165 4.470 9.887 0.000 0.274 93 S C -1.810 172.844 174.600 0.089 0.000 1.121 93 S CA -0.443 57.874 58.200 0.195 0.000 0.887 93 S CB 1.003 64.384 63.200 0.303 0.000 1.094 93 S HN 0.862 nan 8.310 nan 0.000 0.474 94 H N 2.085 121.178 119.070 0.038 0.000 2.961 94 H HA 0.672 11.398 4.556 10.283 0.000 0.371 94 H C -1.817 173.481 175.328 -0.049 0.000 1.190 94 H CA -0.934 55.067 56.048 -0.079 0.000 1.138 94 H CB 1.076 30.776 29.762 -0.103 0.000 1.816 94 H HN 0.510 nan 8.280 nan 0.000 0.551 95 L N 2.354 123.564 121.223 -0.021 0.000 2.307 95 L HA 0.314 10.586 4.340 9.887 0.000 0.284 95 L C -0.650 176.088 176.870 -0.220 0.000 1.023 95 L CA -0.362 54.394 54.840 -0.139 0.000 0.810 95 L CB 0.978 42.894 42.059 -0.239 0.000 1.231 95 L HN 0.624 nan 8.230 nan 0.000 0.423 96 H N 5.731 124.798 119.070 -0.006 0.000 2.594 96 H HA 0.393 10.762 4.556 9.690 0.000 0.304 96 H C -0.690 174.657 175.328 0.032 0.000 1.068 96 H CA -0.453 55.652 56.048 0.095 0.000 1.308 96 H CB 1.696 31.558 29.762 0.166 0.000 1.409 96 H HN 0.569 nan 8.280 nan 0.000 0.460 97 M N 2.114 121.788 119.600 0.122 0.000 2.598 97 M HA 0.499 10.911 4.480 9.887 0.000 0.317 97 M C -0.178 176.226 176.300 0.175 0.000 1.179 97 M CA -0.481 54.862 55.300 0.072 0.000 0.936 97 M CB 1.915 34.508 32.600 -0.011 0.000 1.713 97 M HN 0.553 nan 8.290 nan 0.000 0.460 98 G N 0.447 109.317 108.800 0.116 0.000 2.471 98 G HA2 0.479 10.371 3.960 9.887 0.000 0.332 98 G HA3 0.479 10.371 3.960 9.887 0.000 0.332 98 G C 0.176 175.161 174.900 0.142 0.000 1.176 98 G CA -0.125 45.076 45.100 0.168 0.000 0.949 98 G HN 0.925 nan 8.290 nan 0.000 0.488 99 S N -0.457 115.348 115.700 0.175 0.000 2.501 99 S HA 0.260 10.662 4.470 9.887 0.000 0.220 99 S C 0.632 175.283 174.600 0.086 0.000 0.997 99 S CA 0.096 58.369 58.200 0.122 0.000 0.919 99 S CB -0.282 62.999 63.200 0.136 0.000 0.778 99 S HN 0.322 nan 8.310 nan 0.000 0.523 100 L N 0.885 122.156 121.223 0.080 0.000 2.409 100 L HA 0.488 10.760 4.340 9.887 0.000 0.262 100 L C -0.139 176.744 176.870 0.020 0.000 0.992 100 L CA -0.866 54.002 54.840 0.046 0.000 0.817 100 L CB 1.839 43.926 42.059 0.047 0.000 1.350 100 L HN -0.166 nan 8.230 nan 0.000 0.411 101 D N 1.481 121.886 120.400 0.008 0.000 2.311 101 D HA -0.101 10.471 4.640 9.887 0.000 0.212 101 D C 1.682 177.957 176.300 -0.042 0.000 0.972 101 D CA 1.301 55.296 54.000 -0.008 0.000 0.887 101 D CB 0.128 40.925 40.800 -0.005 0.000 0.915 101 D HN 0.789 nan 8.370 nan 0.000 0.497 102 G N -0.470 108.301 108.800 -0.049 0.000 2.985 102 G HA2 0.017 9.908 3.960 9.887 0.000 0.209 102 G HA3 0.017 9.908 3.960 9.887 0.000 0.209 102 G C 0.395 175.213 174.900 -0.136 0.000 1.165 102 G CA -0.124 44.922 45.100 -0.090 0.000 0.776 102 G HN 0.344 nan 8.290 nan 0.000 0.541 103 Q N -2.972 116.745 119.800 -0.139 0.000 2.511 103 Q HA 0.634 10.906 4.340 9.887 0.000 0.289 103 Q C 0.125 175.920 176.000 -0.343 0.000 1.021 103 Q CA -0.514 55.113 55.803 -0.293 0.000 0.785 103 Q CB 1.659 30.301 28.738 -0.160 0.000 1.472 103 Q HN 0.341 nan 8.270 nan 0.000 0.411 104 G N 0.651 108.983 108.800 -0.780 0.000 3.675 104 G HA2 -0.176 9.716 3.960 9.887 0.000 0.206 104 G HA3 -0.176 9.716 3.960 9.887 0.000 0.206 104 G C 0.057 174.673 174.900 -0.473 0.000 1.086 104 G CA 0.051 44.816 45.100 -0.559 0.000 0.894 104 G HN 1.152 nan 8.290 nan 0.000 0.412 105 S N 0.807 116.316 115.700 -0.319 0.000 2.576 105 S HA 0.506 10.908 4.470 9.887 0.000 0.276 105 S C 0.938 175.484 174.600 -0.091 0.000 1.339 105 S CA 0.819 58.996 58.200 -0.039 0.000 1.039 105 S CB 1.856 65.153 63.200 0.161 0.000 0.902 105 S HN 0.416 nan 8.310 nan 0.000 0.516 106 E N 1.569 121.835 120.200 0.110 0.000 2.042 106 E HA -0.005 10.277 4.350 9.887 0.000 0.189 106 E C -0.013 176.612 176.600 0.042 0.000 0.974 106 E CA 0.729 57.194 56.400 0.107 0.000 0.806 106 E CB -0.191 29.537 29.700 0.046 0.000 0.769 106 E HN 0.805 nan 8.360 nan 0.000 0.451 107 H N 0.420 119.587 119.070 0.161 0.000 2.615 107 H HA 0.148 10.610 4.556 9.844 0.000 0.363 107 H C 0.054 175.485 175.328 0.173 0.000 1.148 107 H CA 0.387 56.527 56.048 0.154 0.000 1.401 107 H CB 1.037 30.940 29.762 0.235 0.000 1.461 107 H HN 0.023 nan 8.280 nan 0.000 0.588 108 T N -1.054 113.594 114.554 0.157 0.000 2.906 108 T HA 0.599 10.881 4.350 9.887 0.000 0.295 108 T C -0.926 173.747 174.700 -0.045 0.000 1.075 108 T CA -1.023 61.075 62.100 -0.005 0.000 1.005 108 T CB 1.210 70.035 68.868 -0.072 0.000 1.136 108 T HN 0.268 nan 8.240 nan 0.000 0.498 109 V N 2.300 122.152 119.914 -0.102 0.000 2.350 109 V HA 0.376 10.428 4.120 9.887 0.000 0.285 109 V C -0.483 175.536 176.094 -0.125 0.000 1.014 109 V CA -0.596 61.618 62.300 -0.143 0.000 0.831 109 V CB 0.583 32.382 31.823 -0.041 0.000 1.000 109 V HN 1.111 nan 8.190 nan 0.000 0.433 110 D N 4.779 125.097 120.400 -0.137 0.000 2.723 110 D HA -0.169 10.403 4.640 9.887 0.000 0.236 110 D C 1.048 177.297 176.300 -0.085 0.000 1.138 110 D CA 0.935 54.884 54.000 -0.086 0.000 0.676 110 D CB -0.461 40.316 40.800 -0.039 0.000 1.069 110 D HN 0.794 nan 8.370 nan 0.000 0.430 111 K N -2.677 117.665 120.400 -0.097 0.000 3.587 111 K HA -0.245 10.007 4.320 9.887 0.000 0.294 111 K C 0.547 177.070 176.600 -0.128 0.000 1.279 111 K CA 1.312 57.542 56.287 -0.094 0.000 1.004 111 K CB -1.300 31.157 32.500 -0.072 0.000 1.276 111 K HN 0.571 nan 8.250 nan 0.000 0.459 112 K N 2.403 122.703 120.400 -0.166 0.000 2.339 112 K HA 0.147 10.399 4.320 9.887 0.000 0.286 112 K C -0.336 176.071 176.600 -0.321 0.000 1.050 112 K CA 0.159 56.287 56.287 -0.264 0.000 0.956 112 K CB 0.506 32.805 32.500 -0.335 0.000 0.990 112 K HN 0.007 nan 8.250 nan 0.000 0.475 113 K N 2.942 123.136 120.400 -0.344 0.000 2.123 113 K HA 0.253 10.505 4.320 9.887 0.000 0.259 113 K C -0.870 175.492 176.600 -0.398 0.000 0.960 113 K CA -0.634 55.461 56.287 -0.320 0.000 0.872 113 K CB 1.050 33.344 32.500 -0.342 0.000 1.079 113 K HN 0.402 nan 8.250 nan 0.000 0.440 114 Y N -0.580 119.530 120.300 -0.316 0.000 2.618 114 Y HA 0.274 10.764 4.550 9.900 0.000 0.326 114 Y C 1.272 177.073 175.900 -0.165 0.000 1.168 114 Y CA -0.563 57.406 58.100 -0.219 0.000 1.269 114 Y CB 1.239 39.583 38.460 -0.194 0.000 1.388 114 Y HN 0.715 nan 8.280 nan 0.000 0.528 115 A N 0.562 123.434 122.820 0.087 0.000 2.015 115 A HA 0.371 10.623 4.320 9.887 0.000 0.219 115 A C 0.695 178.290 177.584 0.017 0.000 1.163 115 A CA 1.652 53.703 52.037 0.023 0.000 0.646 115 A CB -0.557 18.471 19.000 0.046 0.000 0.806 115 A HN 0.771 nan 8.150 nan 0.000 0.448 116 A N -1.766 121.094 122.820 0.066 0.000 2.515 116 A HA 0.628 10.880 4.320 9.887 0.000 0.292 116 A C -1.103 176.547 177.584 0.109 0.000 1.065 116 A CA -0.092 51.975 52.037 0.050 0.000 0.641 116 A CB 0.513 19.509 19.000 -0.005 0.000 1.306 116 A HN 0.257 nan 8.150 nan 0.000 0.441 117 E N 0.171 120.422 120.200 0.085 0.000 2.274 117 E HA 0.570 10.852 4.350 9.887 0.000 0.269 117 E C -1.995 174.548 176.600 -0.094 0.000 0.891 117 E CA -0.506 55.922 56.400 0.046 0.000 0.784 117 E CB 1.582 31.328 29.700 0.077 0.000 1.225 117 E HN 0.698 nan 8.360 nan 0.000 0.412 118 L N 4.252 125.418 121.223 -0.095 0.000 2.325 118 L HA 0.471 10.743 4.340 9.887 0.000 0.279 118 L C -1.149 175.687 176.870 -0.056 0.000 1.054 118 L CA -0.171 54.617 54.840 -0.086 0.000 0.804 118 L CB 1.051 43.122 42.059 0.020 0.000 1.200 118 L HN 0.676 nan 8.230 nan 0.000 0.436 119 H N 4.874 123.928 119.070 -0.027 0.000 2.609 119 H HA 0.498 5.168 4.556 0.191 0.000 0.344 119 H C -1.117 174.166 175.328 -0.074 0.000 1.040 119 H CA -0.932 55.092 56.048 -0.040 0.000 1.216 119 H CB 1.532 31.224 29.762 -0.117 0.000 1.529 119 H HN 0.353 nan 8.280 nan 0.000 0.519 120 L N 4.604 125.920 121.223 0.154 0.000 2.294 120 L HA 0.367 10.639 4.340 9.887 0.000 0.283 120 L C -0.539 176.256 176.870 -0.126 0.000 1.015 120 L CA -0.974 53.881 54.840 0.026 0.000 0.831 120 L CB 1.464 43.584 42.059 0.103 0.000 1.217 120 L HN 0.358 nan 8.230 nan 0.000 0.420 121 V N 2.462 122.283 119.914 -0.155 0.000 2.407 121 V HA 0.358 10.410 4.120 9.887 0.000 0.278 121 V C -0.406 175.546 176.094 -0.237 0.000 1.037 121 V CA -0.606 61.647 62.300 -0.078 0.000 0.900 121 V CB 0.997 32.908 31.823 0.147 0.000 0.983 121 V HN 0.654 nan 8.190 nan 0.000 0.459 122 H N 3.214 122.397 119.070 0.189 0.000 2.679 122 H HA 0.692 11.176 4.556 9.880 0.000 0.367 122 H C -0.720 174.874 175.328 0.445 0.000 1.162 122 H CA -0.803 55.383 56.048 0.230 0.000 1.181 122 H CB 1.607 31.450 29.762 0.134 0.000 1.693 122 H HN 0.803 nan 8.280 nan 0.000 0.538 123 W N 0.751 122.301 121.300 0.417 0.000 2.844 123 W HA 0.418 11.002 4.660 9.874 0.000 0.340 123 W C -0.730 175.791 176.519 0.004 0.000 1.093 123 W CA -0.921 56.606 57.345 0.303 0.000 1.212 123 W CB 1.047 30.701 29.460 0.325 0.000 1.422 123 W HN 0.452 nan 8.180 nan 0.000 0.515 124 N N 3.401 122.066 118.700 -0.058 0.000 2.417 124 N HA -0.043 10.629 4.740 9.887 0.000 0.272 124 N C 0.676 176.082 175.510 -0.174 0.000 1.304 124 N CA 0.782 53.450 53.050 -0.637 0.000 0.906 124 N CB 0.786 38.950 38.487 -0.538 0.000 1.135 124 N HN 0.539 nan 8.380 nan 0.000 0.483 128 Y N 1.055 121.433 120.300 0.129 0.000 2.555 128 Y HA 0.344 10.824 4.550 9.883 0.000 0.259 128 Y C 1.649 177.591 175.900 0.071 0.000 1.179 128 Y CA 0.513 58.663 58.100 0.083 0.000 1.230 128 Y CB 1.196 39.684 38.460 0.046 0.000 1.146 128 Y HN 0.439 nan 8.280 nan 0.000 0.526 129 G N 0.804 109.772 108.800 0.279 0.000 4.039 129 G HA2 -0.342 9.550 3.960 9.887 0.000 0.220 129 G HA3 -0.342 9.550 3.960 9.887 0.000 0.220 129 G C -0.014 174.911 174.900 0.042 0.000 1.391 129 G CA 0.680 45.882 45.100 0.170 0.000 0.920 129 G HN 0.475 nan 8.290 nan 0.000 0.599 130 D N -1.725 118.504 120.400 -0.286 0.000 2.643 130 D HA 0.571 11.143 4.640 9.887 0.000 0.283 130 D C 0.634 176.275 176.300 -1.099 0.000 1.242 130 D CA -0.152 53.313 54.000 -0.891 0.000 0.863 130 D CB -0.096 40.464 40.800 -0.400 0.000 1.382 130 D HN 0.380 nan 8.370 nan 0.000 0.444 131 F N 1.008 120.074 119.950 -1.474 0.000 2.091 131 F HA 0.027 10.479 4.527 9.875 0.000 0.299 131 F C 2.220 177.767 175.800 -0.421 0.000 1.103 131 F CA 2.746 60.175 58.000 -0.953 0.000 1.228 131 F CB -0.607 37.993 39.000 -0.667 0.000 0.984 131 F HN 0.523 nan 8.300 nan 0.000 0.477 132 G N 0.056 108.675 108.800 -0.301 0.000 2.505 132 G HA2 -0.337 9.555 3.960 9.887 0.000 0.220 132 G HA3 -0.337 9.555 3.960 9.887 0.000 0.220 132 G C 1.671 176.384 174.900 -0.311 0.000 1.145 132 G CA 1.237 46.185 45.100 -0.254 0.000 0.761 132 G HN 0.422 nan 8.290 nan 0.000 0.571 133 K N 0.568 120.794 120.400 -0.291 0.000 2.365 133 K HA 0.364 10.616 4.320 9.887 0.000 0.197 133 K C 2.772 179.121 176.600 -0.418 0.000 1.042 133 K CA 0.543 56.662 56.287 -0.280 0.000 0.987 133 K CB 0.028 32.425 32.500 -0.173 0.000 0.779 133 K HN 0.276 nan 8.250 nan 0.000 0.484 134 A N 1.525 124.115 122.820 -0.383 0.000 1.841 134 A HA -0.133 10.119 4.320 9.887 0.000 0.214 134 A C 2.377 179.739 177.584 -0.370 0.000 1.195 134 A CA 1.730 53.583 52.037 -0.306 0.000 0.611 134 A CB -1.021 17.949 19.000 -0.050 0.000 0.835 134 A HN 0.172 nan 8.150 nan 0.000 0.443 135 V N -2.112 117.517 119.914 -0.474 0.000 2.660 135 V HA -0.244 9.808 4.120 9.887 0.000 0.257 135 V C 1.696 177.635 176.094 -0.258 0.000 1.088 135 V CA 2.219 64.300 62.300 -0.365 0.000 1.106 135 V CB -1.015 30.543 31.823 -0.442 0.000 0.686 135 V HN 0.541 nan 8.190 nan 0.000 0.481 136 Q N 0.132 119.757 119.800 -0.293 0.000 2.472 136 Q HA 0.155 10.427 4.340 9.887 0.000 0.208 136 Q C 0.418 176.275 176.000 -0.238 0.000 0.958 136 Q CA 0.587 56.250 55.803 -0.232 0.000 0.932 136 Q CB -0.037 28.562 28.738 -0.233 0.000 1.007 136 Q HN 0.741 nan 8.270 nan 0.000 0.508 137 Q N 0.194 119.816 119.800 -0.296 0.000 2.345 137 Q HA 0.254 10.526 4.340 9.887 0.000 0.268 137 Q C -1.782 174.172 176.000 -0.076 0.000 1.054 137 Q CA -2.088 53.572 55.803 -0.238 0.000 0.835 137 Q CB 1.504 29.929 28.738 -0.521 0.000 1.339 137 Q HN -0.110 nan 8.270 nan 0.000 0.447 138 P HA -0.144 nan 4.420 nan 0.000 0.218 138 P C 0.232 177.580 177.300 0.079 0.000 1.149 138 P CA 1.415 64.535 63.100 0.035 0.000 0.817 138 P CB 0.342 32.068 31.700 0.044 0.000 0.785 139 D N -1.236 119.252 120.400 0.147 0.000 2.772 139 D HA 0.152 10.724 4.640 9.887 0.000 0.272 139 D C 1.398 177.920 176.300 0.371 0.000 1.314 139 D CA -0.510 53.628 54.000 0.230 0.000 0.835 139 D CB -0.772 40.162 40.800 0.224 0.000 1.080 139 D HN 0.042 nan 8.370 nan 0.000 0.482 140 G N 0.071 109.043 108.800 0.287 0.000 2.539 140 G HA2 0.187 10.079 3.960 9.887 0.000 0.215 140 G HA3 0.187 10.079 3.960 9.887 0.000 0.215 140 G C 0.649 175.780 174.900 0.384 0.000 1.141 140 G CA 0.075 45.377 45.100 0.336 0.000 0.806 140 G HN 0.260 nan 8.290 nan 0.000 0.533 141 L N 0.020 121.426 121.223 0.305 0.000 2.319 141 L HA 0.768 11.040 4.340 9.887 0.000 0.267 141 L C -0.666 176.259 176.870 0.093 0.000 1.011 141 L CA -1.099 53.910 54.840 0.281 0.000 0.818 141 L CB 2.339 44.451 42.059 0.089 0.000 1.316 141 L HN 0.034 nan 8.230 nan 0.000 0.432 142 A N 1.884 124.709 122.820 0.008 0.000 2.446 142 A HA 0.678 10.930 4.320 9.887 0.000 0.282 142 A C -1.223 176.296 177.584 -0.109 0.000 1.102 142 A CA -0.378 51.470 52.037 -0.315 0.000 0.737 142 A CB 1.437 20.000 19.000 -0.728 0.000 1.212 142 A HN 0.317 nan 8.150 nan 0.000 0.434 143 V N 3.261 122.934 119.914 -0.402 0.000 2.448 143 V HA 0.426 10.478 4.120 9.887 0.000 0.295 143 V C -0.521 175.454 176.094 -0.198 0.000 1.025 143 V CA -0.579 61.498 62.300 -0.372 0.000 0.859 143 V CB 1.447 32.658 31.823 -1.021 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.956 126.227 121.223 0.079 0.000 2.265 144 L HA 0.781 11.053 4.340 9.887 0.000 0.288 144 L C 0.604 177.606 176.870 0.220 0.000 1.058 144 L CA 0.370 55.271 54.840 0.103 0.000 0.809 144 L CB 0.882 43.022 42.059 0.135 0.000 1.179 144 L HN 0.726 nan 8.230 nan 0.000 0.429 145 G N 6.279 115.224 108.800 0.241 0.000 2.343 145 G HA2 0.624 10.516 3.960 9.887 0.000 0.319 145 G HA3 0.624 10.516 3.960 9.887 0.000 0.319 145 G C -0.894 173.965 174.900 -0.068 0.000 1.126 145 G CA -0.422 44.850 45.100 0.286 0.000 0.889 145 G HN 0.586 nan 8.290 nan 0.000 0.457 146 I N 1.873 122.389 120.570 -0.089 0.000 2.447 146 I HA 0.305 10.407 4.170 9.887 0.000 0.287 146 I C -0.747 175.254 176.117 -0.193 0.000 1.023 146 I CA -0.690 60.505 61.300 -0.175 0.000 1.083 146 I CB 1.892 39.876 38.000 -0.027 0.000 1.245 146 I HN 0.224 nan 8.210 nan 0.000 0.434 147 F N 6.069 125.933 119.950 -0.143 0.000 2.418 147 F HA 0.401 10.877 4.527 9.914 0.000 0.341 147 F C 0.019 175.710 175.800 -0.182 0.000 1.120 147 F CA -0.411 57.395 58.000 -0.323 0.000 1.232 147 F CB 0.561 39.002 39.000 -0.933 0.000 1.175 147 F HN 0.182 nan 8.300 nan 0.000 0.569 148 L N 3.175 124.479 121.223 0.136 0.000 2.381 148 L HA 0.464 10.736 4.340 9.887 0.000 0.274 148 L C -0.783 176.205 176.870 0.197 0.000 0.988 148 L CA -0.585 54.332 54.840 0.127 0.000 0.824 148 L CB 1.790 43.896 42.059 0.078 0.000 1.263 148 L HN 0.571 nan 8.230 nan 0.000 0.410 149 K N 2.005 122.515 120.400 0.184 0.000 2.350 149 K HA 0.808 11.060 4.320 9.887 0.000 0.241 149 K C -1.028 175.631 176.600 0.100 0.000 0.994 149 K CA -0.859 55.531 56.287 0.173 0.000 0.839 149 K CB 1.649 34.267 32.500 0.198 0.000 1.244 149 K HN 0.093 nan 8.250 nan 0.000 0.443 150 V N 1.040 120.994 119.914 0.067 0.000 2.607 150 V HA 0.657 10.709 4.120 9.887 0.000 0.289 150 V C 0.659 176.778 176.094 0.042 0.000 1.053 150 V CA 0.906 63.236 62.300 0.050 0.000 0.996 150 V CB 0.598 32.442 31.823 0.034 0.000 0.995 150 V HN 1.056 nan 8.190 nan 0.000 0.476 151 G N 3.282 112.105 108.800 0.040 0.000 2.492 151 G HA2 0.058 9.950 3.960 9.887 0.000 0.065 151 G HA3 0.058 9.950 3.960 9.887 0.000 0.065 151 G C -0.168 174.750 174.900 0.031 0.000 0.956 151 G CA -0.034 45.086 45.100 0.032 0.000 1.223 151 G HN 0.590 nan 8.290 nan 0.000 0.511 152 S N 1.012 116.731 115.700 0.031 0.000 2.572 152 S HA 0.562 10.964 4.470 9.887 0.000 0.279 152 S C 0.776 175.396 174.600 0.033 0.000 1.341 152 S CA 0.332 58.549 58.200 0.028 0.000 1.043 152 S CB 0.968 64.184 63.200 0.026 0.000 0.887 152 S HN 1.361 nan 8.310 nan 0.000 0.516 153 A N 2.580 125.418 122.820 0.029 0.000 2.425 153 A HA 0.410 10.662 4.320 9.887 0.000 0.249 153 A C 0.107 177.713 177.584 0.037 0.000 1.084 153 A CA -0.188 51.868 52.037 0.033 0.000 0.781 153 A CB 0.128 19.142 19.000 0.024 0.000 1.019 153 A HN 0.597 nan 8.150 nan 0.000 0.490 154 K N 2.975 123.403 120.400 0.047 0.000 2.253 154 K HA 0.461 10.713 4.320 9.887 0.000 0.277 154 K C -2.197 174.431 176.600 0.046 0.000 1.053 154 K CA -2.137 54.179 56.287 0.049 0.000 0.892 154 K CB 1.189 33.729 32.500 0.066 0.000 1.102 154 K HN 0.294 nan 8.250 nan 0.000 0.469 155 P HA -0.095 nan 4.420 nan 0.000 0.215 155 P C 0.911 178.237 177.300 0.043 0.000 1.157 155 P CA 1.172 64.293 63.100 0.034 0.000 0.868 155 P CB 0.138 31.853 31.700 0.024 0.000 0.788 156 G N -1.065 107.753 108.800 0.031 0.000 2.564 156 G HA2 -0.182 9.710 3.960 9.887 0.000 0.216 156 G HA3 -0.182 9.710 3.960 9.887 0.000 0.216 156 G C 1.241 176.183 174.900 0.071 0.000 1.124 156 G CA 0.328 45.439 45.100 0.018 0.000 0.764 156 G HN 0.174 nan 8.290 nan 0.000 0.550 157 L N -0.848 120.434 121.223 0.099 0.000 2.515 157 L HA 0.284 10.556 4.340 9.887 0.000 0.223 157 L C 2.522 179.441 176.870 0.083 0.000 1.079 157 L CA 0.589 55.517 54.840 0.145 0.000 0.857 157 L CB -0.055 42.102 42.059 0.164 0.000 1.050 157 L HN 0.072 nan 8.230 nan 0.000 0.476 158 Q N 1.078 120.915 119.800 0.061 0.000 2.045 158 Q HA -0.240 10.032 4.340 9.887 0.000 0.206 158 Q C 2.104 178.135 176.000 0.052 0.000 0.991 158 Q CA 2.137 57.958 55.803 0.030 0.000 0.851 158 Q CB -0.239 28.518 28.738 0.032 0.000 0.911 158 Q HN 0.528 nan 8.270 nan 0.000 0.418 159 K N -0.775 119.702 120.400 0.128 0.000 2.160 159 K HA -0.124 10.128 4.320 9.887 0.000 0.206 159 K C 1.968 178.752 176.600 0.306 0.000 1.047 159 K CA 1.698 58.122 56.287 0.227 0.000 0.930 159 K CB -0.740 31.945 32.500 0.309 0.000 0.720 159 K HN 0.144 nan 8.250 nan 0.000 0.450 160 V N 1.792 121.809 119.914 0.172 0.000 2.302 160 V HA -0.171 9.881 4.120 9.887 0.000 0.243 160 V C 2.567 178.544 176.094 -0.194 0.000 1.036 160 V CA 1.126 63.374 62.300 -0.087 0.000 1.020 160 V CB -0.078 31.697 31.823 -0.080 0.000 0.657 160 V HN 0.090 nan 8.190 nan 0.000 0.453 161 V N 0.456 120.212 119.914 -0.264 0.000 2.568 161 V HA -0.276 9.776 4.120 9.887 0.000 0.253 161 V C 2.169 178.131 176.094 -0.219 0.000 1.072 161 V CA 2.091 64.147 62.300 -0.407 0.000 1.084 161 V CB -0.740 30.870 31.823 -0.354 0.000 0.676 161 V HN 0.592 nan 8.190 nan 0.000 0.469 162 D N 0.143 120.491 120.400 -0.086 0.000 2.219 162 D HA -0.082 10.490 4.640 9.887 0.000 0.205 162 D C 1.635 177.927 176.300 -0.014 0.000 0.970 162 D CA 1.653 55.634 54.000 -0.031 0.000 0.851 162 D CB 0.059 40.873 40.800 0.024 0.000 0.943 162 D HN 0.584 nan 8.370 nan 0.000 0.488 163 V N -1.648 118.271 119.914 0.009 0.000 3.085 163 V HA 0.247 10.299 4.120 9.887 0.000 0.345 163 V C 1.564 177.650 176.094 -0.014 0.000 1.397 163 V CA -0.164 62.157 62.300 0.036 0.000 1.165 163 V CB -0.414 31.499 31.823 0.149 0.000 1.153 163 V HN -0.004 nan 8.190 nan 0.000 0.495 164 L N 0.660 121.824 121.223 -0.099 0.000 2.131 164 L HA -0.108 10.164 4.340 9.887 0.000 0.210 164 L C 2.081 178.917 176.870 -0.057 0.000 1.092 164 L CA 2.243 57.011 54.840 -0.121 0.000 0.759 164 L CB -0.421 41.480 42.059 -0.264 0.000 0.903 164 L HN 0.466 nan 8.230 nan 0.000 0.435 165 D N -0.969 119.402 120.400 -0.050 0.000 2.351 165 D HA -0.158 10.414 4.640 9.887 0.000 0.216 165 D C 2.013 178.308 176.300 -0.008 0.000 0.968 165 D CA 1.057 55.040 54.000 -0.028 0.000 0.899 165 D CB -0.095 40.689 40.800 -0.026 0.000 0.907 165 D HN 0.283 nan 8.370 nan 0.000 0.514 166 S N 0.376 116.078 115.700 0.003 0.000 2.593 166 S HA 0.021 10.423 4.470 9.887 0.000 0.217 166 S C 1.137 175.747 174.600 0.018 0.000 0.966 166 S CA -0.309 57.901 58.200 0.016 0.000 0.914 166 S CB -0.665 62.555 63.200 0.034 0.000 0.776 166 S HN 0.551 nan 8.310 nan 0.000 0.523 167 I N -3.031 117.549 120.570 0.017 0.000 3.064 167 I HA 0.476 10.578 4.170 9.887 0.000 0.323 167 I C 0.876 177.005 176.117 0.020 0.000 1.501 167 I CA -0.694 60.618 61.300 0.020 0.000 0.890 167 I CB 0.184 38.204 38.000 0.034 0.000 1.602 167 I HN -0.025 nan 8.210 nan 0.000 0.586 168 K N 2.041 122.445 120.400 0.007 0.000 2.103 168 K HA -0.042 10.210 4.320 9.887 0.000 0.207 168 K C 0.800 177.402 176.600 0.003 0.000 1.048 168 K CA 1.975 58.262 56.287 -0.001 0.000 0.930 168 K CB 0.089 32.584 32.500 -0.008 0.000 0.716 168 K HN 0.686 nan 8.250 nan 0.000 0.444 169 T N -0.880 113.680 114.554 0.010 0.000 2.940 169 T HA 0.212 10.494 4.350 9.887 0.000 0.288 169 T C -0.589 174.124 174.700 0.022 0.000 1.033 169 T CA -1.208 60.903 62.100 0.018 0.000 1.033 169 T CB 1.679 70.558 68.868 0.019 0.000 1.079 169 T HN 0.057 nan 8.240 nan 0.000 0.496 170 K N 0.413 120.834 120.400 0.036 0.000 2.489 170 K HA 0.270 10.522 4.320 9.887 0.000 0.278 170 K C 1.149 177.757 176.600 0.013 0.000 1.000 170 K CA 1.067 57.374 56.287 0.034 0.000 1.012 170 K CB -0.167 32.366 32.500 0.055 0.000 0.903 170 K HN 1.332 nan 8.250 nan 0.000 0.485 171 G N 2.728 111.529 108.800 0.002 0.000 2.213 171 G HA2 -0.183 9.709 3.960 9.887 0.000 0.236 171 G HA3 -0.183 9.709 3.960 9.887 0.000 0.236 171 G C -0.323 174.570 174.900 -0.011 0.000 0.991 171 G CA -0.020 45.075 45.100 -0.009 0.000 0.629 171 G HN 0.603 nan 8.290 nan 0.000 0.517 172 K N 1.112 121.507 120.400 -0.007 0.000 2.118 172 K HA 0.740 10.992 4.320 9.887 0.000 0.264 172 K C 0.303 176.892 176.600 -0.017 0.000 1.000 172 K CA 0.381 56.663 56.287 -0.007 0.000 0.929 172 K CB 1.667 34.168 32.500 0.001 0.000 1.021 172 K HN 0.931 nan 8.250 nan 0.000 0.463 173 S N -1.095 114.596 115.700 -0.015 0.000 2.547 173 S HA 0.799 11.201 4.470 9.887 0.000 0.270 173 S C -1.441 173.158 174.600 -0.001 0.000 1.150 173 S CA -1.068 57.118 58.200 -0.024 0.000 0.850 173 S CB 1.910 65.085 63.200 -0.041 0.000 1.118 173 S HN 0.661 nan 8.310 nan 0.000 0.461 174 A N 1.219 124.047 122.820 0.014 0.000 2.486 174 A HA 0.741 10.993 4.320 9.887 0.000 0.300 174 A C -1.295 176.337 177.584 0.081 0.000 1.048 174 A CA -0.763 51.306 52.037 0.053 0.000 0.696 174 A CB 0.929 19.983 19.000 0.090 0.000 1.278 174 A HN 0.757 nan 8.150 nan 0.000 0.405 175 D N 0.241 120.681 120.400 0.067 0.000 2.443 175 D HA 0.411 10.983 4.640 9.887 0.000 0.239 175 D C -1.095 175.296 176.300 0.152 0.000 1.136 175 D CA 1.423 55.462 54.000 0.066 0.000 0.879 175 D CB 0.326 41.137 40.800 0.019 0.000 1.195 175 D HN 0.333 nan 8.370 nan 0.000 0.443 176 F N 0.563 120.496 119.950 -0.029 0.000 3.361 176 F HA 0.082 10.546 4.527 9.895 0.000 0.390 176 F C 0.692 176.503 175.800 0.018 0.000 1.251 176 F CA -0.383 57.619 58.000 0.003 0.000 1.260 176 F CB 0.836 39.834 39.000 -0.004 0.000 1.847 176 F HN 0.245 nan 8.300 nan 0.000 0.673 177 T N -1.496 113.039 114.554 -0.032 0.000 3.107 177 T HA 0.088 10.370 4.350 9.887 0.000 0.249 177 T C 1.230 175.970 174.700 0.067 0.000 1.096 177 T CA 0.405 62.531 62.100 0.043 0.000 1.012 177 T CB -0.213 68.654 68.868 -0.002 0.000 0.977 177 T HN 0.594 nan 8.240 nan 0.000 0.527 178 N N -0.160 118.513 118.700 -0.045 0.000 2.463 178 N HA 0.161 10.832 4.740 9.887 0.000 0.181 178 N C -0.447 175.288 175.510 0.374 0.000 1.078 178 N CA -0.200 52.859 53.050 0.014 0.000 0.902 178 N CB 0.005 38.272 38.487 -0.367 0.000 0.970 178 N HN 0.285 nan 8.380 nan 0.000 0.451 179 F N 1.775 122.004 119.950 0.466 0.000 2.506 179 F HA 0.044 10.495 4.527 9.874 0.000 0.371 179 F C 0.114 176.096 175.800 0.302 0.000 1.078 179 F CA -0.237 58.006 58.000 0.405 0.000 1.195 179 F CB 0.388 39.578 39.000 0.316 0.000 1.099 179 F HN -0.102 nan 8.300 nan 0.000 0.548 180 D N 8.684 128.910 120.400 -0.292 0.000 2.414 180 D HA 0.270 10.842 4.640 9.887 0.000 0.232 180 D C -1.877 174.193 176.300 -0.384 0.000 1.070 180 D CA -2.233 51.649 54.000 -0.196 0.000 0.839 180 D CB 1.892 42.635 40.800 -0.094 0.000 1.079 180 D HN 0.243 nan 8.370 nan 0.000 0.521 181 P HA -0.027 nan 4.420 nan 0.000 0.234 181 P C 1.034 178.372 177.300 0.064 0.000 1.167 181 P CA 0.336 63.345 63.100 -0.153 0.000 0.763 181 P CB 0.536 31.966 31.700 -0.449 0.000 0.835 182 R N -0.297 120.243 120.500 0.066 0.000 2.119 182 R HA 0.057 10.329 4.340 9.887 0.000 0.222 182 R C 2.397 178.712 176.300 0.025 0.000 1.088 182 R CA 1.244 57.410 56.100 0.109 0.000 0.984 182 R CB -0.896 29.453 30.300 0.082 0.000 0.884 182 R HN 0.209 nan 8.270 nan 0.000 0.447 183 G N 0.420 109.195 108.800 -0.041 0.000 2.776 183 G HA2 -0.067 9.825 3.960 9.887 0.000 0.209 183 G HA3 -0.067 9.825 3.960 9.887 0.000 0.209 183 G C 1.156 176.042 174.900 -0.023 0.000 1.145 183 G CA 0.096 45.170 45.100 -0.042 0.000 0.791 183 G HN 0.144 nan 8.290 nan 0.000 0.530 184 L N -0.363 120.857 121.223 -0.004 0.000 2.638 184 L HA 0.371 10.643 4.340 9.887 0.000 0.232 184 L C 0.686 177.588 176.870 0.053 0.000 1.099 184 L CA -0.179 54.688 54.840 0.045 0.000 0.883 184 L CB 0.135 42.250 42.059 0.094 0.000 1.136 184 L HN 0.064 nan 8.230 nan 0.000 0.492 185 L N 1.398 122.648 121.223 0.045 0.000 2.417 185 L HA 0.265 10.537 4.340 9.887 0.000 0.268 185 L C -1.826 175.050 176.870 0.010 0.000 1.158 185 L CA -1.715 53.141 54.840 0.026 0.000 0.819 185 L CB -0.027 42.038 42.059 0.010 0.000 1.112 185 L HN -0.137 nan 8.230 nan 0.000 0.458 186 P HA 0.159 nan 4.420 nan 0.000 0.302 186 P C 0.043 177.333 177.300 -0.016 0.000 1.307 186 P CA -0.417 62.681 63.100 -0.003 0.000 0.754 186 P CB 0.966 32.662 31.700 -0.007 0.000 1.298 187 E N -0.874 119.314 120.200 -0.019 0.000 2.072 187 E HA -0.034 10.248 4.350 9.887 0.000 0.190 187 E C 0.799 177.375 176.600 -0.041 0.000 0.982 187 E CA 0.856 57.240 56.400 -0.027 0.000 0.803 187 E CB -0.102 29.584 29.700 -0.024 0.000 0.755 187 E HN 0.306 nan 8.360 nan 0.000 0.453 188 S N -0.106 115.562 115.700 -0.054 0.000 2.554 188 S HA 0.264 10.666 4.470 9.887 0.000 0.278 188 S C 0.259 174.816 174.600 -0.071 0.000 1.242 188 S CA -0.561 57.593 58.200 -0.077 0.000 1.051 188 S CB 0.704 63.832 63.200 -0.119 0.000 0.986 188 S HN 0.153 nan 8.310 nan 0.000 0.502 189 L N 2.980 124.170 121.223 -0.055 0.000 3.017 189 L HA 0.336 10.608 4.340 9.887 0.000 0.255 189 L C -0.304 176.611 176.870 0.075 0.000 1.247 189 L CA -0.308 54.527 54.840 -0.008 0.000 1.038 189 L CB 0.058 42.110 42.059 -0.012 0.000 1.380 189 L HN 0.547 nan 8.230 nan 0.000 0.548 190 D N 0.938 121.294 120.400 -0.073 0.000 2.372 190 D HA 0.313 10.884 4.640 9.887 0.000 0.243 190 D C -0.444 175.790 176.300 -0.110 0.000 1.121 190 D CA 0.624 54.524 54.000 -0.166 0.000 0.898 190 D CB 0.880 41.318 40.800 -0.602 0.000 1.202 190 D HN 0.125 nan 8.370 nan 0.000 0.428 191 Y N -1.932 118.292 120.300 -0.126 0.000 2.725 191 Y HA 0.589 11.072 4.550 9.889 0.000 0.333 191 Y C -1.722 174.023 175.900 -0.259 0.000 1.242 191 Y CA -1.442 56.529 58.100 -0.216 0.000 1.059 191 Y CB 1.052 39.463 38.460 -0.081 0.000 1.306 191 Y HN 0.238 nan 8.280 nan 0.000 0.454 192 W N 0.896 122.380 121.300 0.308 0.000 2.666 192 W HA 0.615 11.197 4.660 9.870 0.000 0.334 192 W C -0.836 175.904 176.519 0.368 0.000 1.051 192 W CA -0.764 56.699 57.345 0.196 0.000 1.224 192 W CB 2.390 31.953 29.460 0.170 0.000 1.405 192 W HN 0.707 nan 8.180 nan 0.000 0.513 193 T N 3.140 118.006 114.554 0.520 0.000 2.893 193 T HA 0.699 10.981 4.350 9.887 0.000 0.293 193 T C -1.569 173.389 174.700 0.431 0.000 1.027 193 T CA -0.176 62.189 62.100 0.443 0.000 0.988 193 T CB 1.274 70.361 68.868 0.364 0.000 1.043 193 T HN 0.309 nan 8.240 nan 0.000 0.461 194 Y N 1.921 122.365 120.300 0.241 0.000 2.624 194 Y HA 0.738 11.215 4.550 9.878 0.000 0.334 194 Y C -3.275 172.765 175.900 0.233 0.000 1.155 194 Y CA -2.732 55.486 58.100 0.197 0.000 1.046 194 Y CB 0.568 39.132 38.460 0.173 0.000 1.316 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.472 nan 4.420 nan 0.000 0.287 195 P C -0.322 177.055 177.300 0.128 0.000 1.294 195 P CA 0.394 63.540 63.100 0.077 0.000 0.776 195 P CB 1.594 33.365 31.700 0.119 0.000 0.889 196 G N 1.661 110.523 108.800 0.104 0.000 3.214 196 G HA2 0.702 10.594 3.960 9.887 0.000 0.188 196 G HA3 0.702 10.594 3.960 9.887 0.000 0.188 196 G C -0.834 174.249 174.900 0.306 0.000 1.126 196 G CA -0.375 44.908 45.100 0.305 0.000 0.796 196 G HN 0.623 nan 8.290 nan 0.000 0.631 197 S N -1.750 114.229 115.700 0.464 0.000 2.776 197 S HA 0.690 11.091 4.470 9.887 0.000 0.292 197 S C -0.747 174.088 174.600 0.391 0.000 1.187 197 S CA -0.736 57.644 58.200 0.300 0.000 0.834 197 S CB 0.831 64.147 63.200 0.192 0.000 1.199 197 S HN 0.554 nan 8.310 nan 0.000 0.514 198 L N 1.140 122.481 121.223 0.197 0.000 2.464 198 L HA 0.318 10.590 4.340 9.887 0.000 0.264 198 L C 1.239 178.241 176.870 0.220 0.000 1.199 198 L CA -0.107 54.848 54.840 0.192 0.000 0.818 198 L CB 0.803 42.879 42.059 0.028 0.000 1.102 198 L HN 1.039 nan 8.230 nan 0.000 0.473 199 T N -3.295 111.432 114.554 0.289 0.000 3.105 199 T HA 0.114 10.396 4.350 9.887 0.000 0.253 199 T C 0.308 175.125 174.700 0.195 0.000 1.047 199 T CA -0.078 62.194 62.100 0.287 0.000 0.944 199 T CB -0.320 68.768 68.868 0.367 0.000 1.016 199 T HN 0.733 nan 8.240 nan 0.000 0.544 200 T N -0.914 113.545 114.554 -0.159 0.000 2.903 200 T HA 0.587 10.868 4.350 9.887 0.000 0.299 200 T C -3.432 170.556 174.700 -1.186 0.000 1.093 200 T CA -2.531 59.050 62.100 -0.866 0.000 1.002 200 T CB 1.928 70.304 68.868 -0.819 0.000 1.127 200 T HN -0.304 nan 8.240 nan 0.000 0.488 201 P HA 0.082 nan 4.420 nan 0.000 0.266 201 P C -1.578 175.022 177.300 -1.168 0.000 1.186 201 P CA -0.914 61.028 63.100 -1.930 0.000 0.767 201 P CB 0.039 30.080 31.700 -2.765 0.000 0.820 202 P HA -0.012 nan 4.420 nan 0.000 0.239 202 P C 0.385 177.371 177.300 -0.525 0.000 1.184 202 P CA 0.524 63.130 63.100 -0.824 0.000 0.760 202 P CB -0.051 31.491 31.700 -0.264 0.000 0.884 203 L N -3.293 117.658 121.223 -0.453 0.000 4.040 203 L HA -0.197 10.075 4.340 9.887 0.000 0.410 203 L C -0.082 176.744 176.870 -0.073 0.000 1.187 203 L CA -0.279 54.437 54.840 -0.206 0.000 0.956 203 L CB -1.907 40.059 42.059 -0.155 0.000 2.022 203 L HN 0.018 nan 8.230 nan 0.000 0.897 204 L N 1.219 122.392 121.223 -0.083 0.000 2.540 204 L HA -0.024 10.248 4.340 9.887 0.000 0.276 204 L C 1.406 178.281 176.870 0.008 0.000 1.212 204 L CA 0.733 55.551 54.840 -0.036 0.000 0.893 204 L CB 0.064 42.084 42.059 -0.065 0.000 1.138 204 L HN 0.140 nan 8.230 nan 0.000 0.491 205 E N 2.933 123.148 120.200 0.026 0.000 1.979 205 E HA 0.088 10.370 4.350 9.887 0.000 0.285 205 E C 0.234 176.853 176.600 0.031 0.000 1.188 205 E CA -0.092 56.341 56.400 0.056 0.000 1.214 205 E CB -0.060 29.680 29.700 0.066 0.000 1.210 205 E HN 0.730 nan 8.360 nan 0.000 0.477 206 C N -1.091 118.216 119.300 0.011 0.000 3.240 206 C HA 0.421 10.813 4.460 9.887 0.000 0.271 206 C C 0.380 175.360 174.990 -0.016 0.000 1.534 206 C CA -0.696 58.317 59.018 -0.009 0.000 1.796 206 C CB -1.098 26.610 27.740 -0.053 0.000 2.892 206 C HN 0.141 nan 8.230 nan 0.000 0.566 207 V N 1.505 121.395 119.914 -0.040 0.000 2.513 207 V HA 0.521 10.573 4.120 9.887 0.000 0.299 207 V C 0.049 176.016 176.094 -0.212 0.000 1.035 207 V CA 0.210 62.397 62.300 -0.189 0.000 0.889 207 V CB 1.814 33.387 31.823 -0.416 0.000 0.988 207 V HN 0.415 nan 8.190 nan 0.000 0.440 208 T N 4.058 118.441 114.554 -0.285 0.000 2.753 208 T HA 0.357 10.639 4.350 9.887 0.000 0.297 208 T C -0.680 173.810 174.700 -0.349 0.000 0.981 208 T CA -0.046 61.912 62.100 -0.238 0.000 0.956 208 T CB 0.192 68.918 68.868 -0.237 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.592 124.686 121.300 -0.342 0.000 2.365 209 W HA 0.608 11.064 4.660 9.660 0.000 0.316 209 W C -0.031 176.394 176.519 -0.156 0.000 1.164 209 W CA -0.825 56.339 57.345 -0.302 0.000 1.204 209 W CB 0.729 29.874 29.460 -0.524 0.000 1.213 209 W HN 0.428 nan 8.180 nan 0.000 0.539 210 I N 4.630 125.280 120.570 0.134 0.000 2.493 210 I HA 0.212 10.314 4.170 9.887 0.000 0.279 210 I C -0.849 175.341 176.117 0.123 0.000 1.045 210 I CA -0.883 60.442 61.300 0.041 0.000 1.106 210 I CB 0.870 38.695 38.000 -0.292 0.000 1.216 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.818 126.861 119.914 0.216 0.000 2.398 211 V HA 0.390 10.442 4.120 9.887 0.000 0.286 211 V C 0.307 176.475 176.094 0.122 0.000 1.026 211 V CA -0.548 61.799 62.300 0.079 0.000 0.868 211 V CB 2.089 33.923 31.823 0.019 0.000 0.982 211 V HN 0.495 nan 8.190 nan 0.000 0.443 212 L N 4.941 126.134 121.223 -0.051 0.000 2.331 212 L HA 0.327 10.599 4.340 9.887 0.000 0.278 212 L C 1.671 178.534 176.870 -0.011 0.000 1.106 212 L CA -0.080 54.739 54.840 -0.036 0.000 0.824 212 L CB 0.743 42.761 42.059 -0.068 0.000 1.142 212 L HN 0.707 nan 8.230 nan 0.000 0.443 213 K N 2.961 123.285 120.400 -0.127 0.000 2.097 213 K HA -0.085 10.167 4.320 9.887 0.000 0.205 213 K C 0.581 177.233 176.600 0.086 0.000 1.050 213 K CA 0.978 57.212 56.287 -0.087 0.000 0.938 213 K CB 0.289 32.437 32.500 -0.586 0.000 0.718 213 K HN 0.646 nan 8.250 nan 0.000 0.442 214 E N 2.626 122.816 120.200 -0.016 0.000 2.130 214 E HA 0.176 10.458 4.350 9.887 0.000 0.284 214 E C -2.365 174.268 176.600 0.055 0.000 1.018 214 E CA -2.604 53.810 56.400 0.023 0.000 0.817 214 E CB 1.102 30.782 29.700 -0.034 0.000 1.078 214 E HN 0.126 nan 8.360 nan 0.000 0.396 215 P HA 0.146 nan 4.420 nan 0.000 0.276 215 P C -0.205 177.140 177.300 0.075 0.000 1.252 215 P CA -0.213 62.939 63.100 0.086 0.000 0.802 215 P CB 0.835 32.610 31.700 0.124 0.000 1.035 216 I N -2.701 117.911 120.570 0.070 0.000 2.822 216 I HA 0.614 10.716 4.170 9.887 0.000 0.312 216 I C -0.124 176.040 176.117 0.078 0.000 1.011 216 I CA -0.873 60.464 61.300 0.062 0.000 1.105 216 I CB 1.784 39.815 38.000 0.052 0.000 1.291 216 I HN 0.072 nan 8.210 nan 0.000 0.474 217 S N 1.927 117.667 115.700 0.066 0.000 2.549 217 S HA 0.799 11.201 4.470 9.887 0.000 0.297 217 S C -0.526 174.113 174.600 0.065 0.000 1.115 217 S CA -0.590 57.650 58.200 0.068 0.000 1.059 217 S CB 1.858 65.091 63.200 0.055 0.000 1.046 217 S HN 0.668 nan 8.310 nan 0.000 0.506 218 V N 0.439 120.394 119.914 0.067 0.000 2.971 218 V HA 0.835 10.887 4.120 9.887 0.000 0.309 218 V C -0.007 176.122 176.094 0.059 0.000 1.130 218 V CA -1.112 61.231 62.300 0.071 0.000 0.964 218 V CB 1.384 33.262 31.823 0.092 0.000 1.029 218 V HN 0.870 nan 8.190 nan 0.000 0.427 219 S N 1.764 117.494 115.700 0.050 0.000 2.624 219 S HA 0.294 10.696 4.470 9.887 0.000 0.263 219 S C 1.383 176.007 174.600 0.040 0.000 1.287 219 S CA 0.226 58.449 58.200 0.037 0.000 0.990 219 S CB 1.214 64.430 63.200 0.026 0.000 0.950 219 S HN 2.052 nan 8.310 nan 0.000 0.561 220 S N 0.400 116.118 115.700 0.030 0.000 2.428 220 S HA -0.079 10.323 4.470 9.887 0.000 0.230 220 S C 1.244 175.857 174.600 0.022 0.000 1.014 220 S CA 0.832 59.049 58.200 0.029 0.000 0.957 220 S CB -0.720 62.492 63.200 0.021 0.000 0.784 220 S HN 0.772 nan 8.310 nan 0.000 0.499 221 E N 2.044 122.251 120.200 0.012 0.000 2.072 221 E HA -0.086 10.196 4.350 9.887 0.000 0.191 221 E C 2.311 178.901 176.600 -0.017 0.000 0.985 221 E CA 1.457 57.853 56.400 -0.005 0.000 0.801 221 E CB -0.500 29.193 29.700 -0.010 0.000 0.750 221 E HN 0.683 nan 8.360 nan 0.000 0.452 222 Q N 0.077 119.876 119.800 -0.000 0.000 2.046 222 Q HA -0.105 10.167 4.340 9.887 0.000 0.200 222 Q C 2.287 178.327 176.000 0.067 0.000 0.975 222 Q CA 1.280 57.078 55.803 -0.008 0.000 0.836 222 Q CB -0.149 28.616 28.738 0.046 0.000 0.896 222 Q HN 0.125 nan 8.270 nan 0.000 0.428 223 V N 0.833 120.816 119.914 0.115 0.000 2.220 223 V HA -0.281 9.771 4.120 9.887 0.000 0.246 223 V C 2.170 178.333 176.094 0.115 0.000 1.049 223 V CA 1.510 63.903 62.300 0.155 0.000 1.003 223 V CB -0.521 31.357 31.823 0.091 0.000 0.634 223 V HN 0.347 nan 8.190 nan 0.000 0.444 224 L N -0.061 121.192 121.223 0.050 0.000 2.051 224 L HA -0.239 10.033 4.340 9.887 0.000 0.214 224 L C 2.402 179.269 176.870 -0.004 0.000 1.076 224 L CA 1.895 56.748 54.840 0.023 0.000 0.758 224 L CB -1.233 40.829 42.059 0.005 0.000 0.890 224 L HN 0.368 nan 8.230 nan 0.000 0.433 225 K N -1.818 118.549 120.400 -0.056 0.000 2.211 225 K HA -0.139 10.113 4.320 9.887 0.000 0.203 225 K C 2.179 178.677 176.600 -0.169 0.000 1.050 225 K CA 1.096 57.297 56.287 -0.145 0.000 0.945 225 K CB -0.217 32.137 32.500 -0.244 0.000 0.732 225 K HN 0.254 nan 8.250 nan 0.000 0.451 226 F N 1.051 120.936 119.950 -0.109 0.000 2.367 226 F HA -0.032 10.446 4.527 9.918 0.000 0.298 226 F C 2.128 177.865 175.800 -0.106 0.000 1.094 226 F CA 0.589 58.504 58.000 -0.141 0.000 1.409 226 F CB 0.197 39.103 39.000 -0.156 0.000 1.064 226 F HN -0.100 nan 8.300 nan 0.000 0.528 227 R N 0.288 120.851 120.500 0.105 0.000 2.316 227 R HA -0.037 10.235 4.340 9.887 0.000 0.202 227 R C 1.233 177.527 176.300 -0.009 0.000 1.029 227 R CA 0.529 56.651 56.100 0.036 0.000 1.018 227 R CB -0.144 30.180 30.300 0.038 0.000 0.888 227 R HN 0.229 nan 8.270 nan 0.000 0.471 228 K N 0.582 120.972 120.400 -0.018 0.000 2.404 228 K HA 0.150 10.402 4.320 9.887 0.000 0.194 228 K C 0.606 177.177 176.600 -0.048 0.000 1.023 228 K CA 0.123 56.389 56.287 -0.036 0.000 1.094 228 K CB 0.373 32.848 32.500 -0.040 0.000 0.841 228 K HN 0.128 nan 8.250 nan 0.000 0.523 229 L N 1.307 122.499 121.223 -0.052 0.000 2.472 229 L HA 0.053 10.325 4.340 9.887 0.000 0.260 229 L C 0.248 177.048 176.870 -0.117 0.000 1.209 229 L CA -0.003 54.802 54.840 -0.058 0.000 0.817 229 L CB 0.223 42.268 42.059 -0.023 0.000 1.106 229 L HN 0.100 nan 8.230 nan 0.000 0.479 230 N N -0.575 118.070 118.700 -0.093 0.000 2.314 230 N HA 0.267 10.939 4.740 9.887 0.000 0.304 230 N C -0.038 175.436 175.510 -0.060 0.000 1.073 230 N CA -0.725 52.274 53.050 -0.085 0.000 0.822 230 N CB 1.714 40.199 38.487 -0.003 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.690 120.672 119.950 0.052 0.000 2.206 231 F HA -0.046 10.406 4.527 9.876 0.000 0.298 231 F C 1.688 177.508 175.800 0.034 0.000 1.090 231 F CA 0.413 58.445 58.000 0.055 0.000 1.323 231 F CB -0.282 38.761 39.000 0.072 0.000 1.028 231 F HN 0.512 nan 8.300 nan 0.000 0.492 232 N N 0.724 119.553 118.700 0.215 0.000 2.399 232 N HA 0.163 10.835 4.740 9.887 0.000 0.250 232 N C 0.402 175.958 175.510 0.077 0.000 1.272 232 N CA 0.394 53.519 53.050 0.124 0.000 0.928 232 N CB 0.717 39.265 38.487 0.101 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.660 108.173 108.800 0.054 0.000 2.502 233 G HA2 0.157 10.049 3.960 9.887 0.000 0.305 233 G HA3 0.157 10.049 3.960 9.887 0.000 0.305 233 G C -0.486 174.431 174.900 0.028 0.000 1.190 233 G CA -0.615 44.506 45.100 0.034 0.000 0.933 233 G HN 0.723 nan 8.290 nan 0.000 0.503 234 E N -0.604 119.607 120.200 0.020 0.000 2.502 234 E HA 0.294 10.576 4.350 9.887 0.000 0.261 234 E C 1.086 177.696 176.600 0.017 0.000 0.974 234 E CA 1.118 57.527 56.400 0.016 0.000 0.936 234 E CB 0.100 29.806 29.700 0.011 0.000 0.926 234 E HN 1.072 nan 8.360 nan 0.000 0.459 235 G N 3.612 112.422 108.800 0.017 0.000 2.353 235 G HA2 -0.269 9.623 3.960 9.887 0.000 0.294 235 G HA3 -0.269 9.623 3.960 9.887 0.000 0.294 235 G C -0.394 174.518 174.900 0.021 0.000 1.077 235 G CA 0.604 45.714 45.100 0.017 0.000 1.098 235 G HN 0.544 nan 8.290 nan 0.000 0.511 236 E N -0.714 119.501 120.200 0.026 0.000 2.412 236 E HA 0.373 10.655 4.350 9.887 0.000 0.279 236 E C -2.806 173.816 176.600 0.037 0.000 0.984 236 E CA -2.086 54.333 56.400 0.033 0.000 0.788 236 E CB 1.896 31.620 29.700 0.039 0.000 1.277 236 E HN 0.089 nan 8.360 nan 0.000 0.455 237 P HA -0.010 nan 4.420 nan 0.000 0.267 237 P C -0.727 176.605 177.300 0.054 0.000 1.205 237 P CA 0.140 63.266 63.100 0.043 0.000 0.765 237 P CB 0.365 32.092 31.700 0.045 0.000 0.828 238 E N 2.701 122.930 120.200 0.047 0.000 2.417 238 E HA -0.030 10.252 4.350 9.887 0.000 0.261 238 E C -0.603 176.041 176.600 0.073 0.000 1.000 238 E CA 0.240 56.670 56.400 0.051 0.000 0.919 238 E CB 0.202 29.923 29.700 0.035 0.000 0.955 238 E HN 0.362 nan 8.360 nan 0.000 0.455 239 E N 4.779 125.038 120.200 0.099 0.000 2.402 239 E HA 0.196 10.478 4.350 9.887 0.000 0.244 239 E C -0.755 175.918 176.600 0.122 0.000 0.945 239 E CA -0.403 56.095 56.400 0.163 0.000 0.774 239 E CB 1.030 30.883 29.700 0.255 0.000 1.296 239 E HN 0.533 nan 8.360 nan 0.000 0.414 240 L N 2.870 124.124 121.223 0.051 0.000 2.559 240 L HA 0.044 10.316 4.340 9.887 0.000 0.282 240 L C 0.864 177.551 176.870 -0.305 0.000 1.232 240 L CA 0.548 55.345 54.840 -0.071 0.000 0.885 240 L CB 0.199 42.248 42.059 -0.016 0.000 1.131 240 L HN 0.559 nan 8.230 nan 0.000 0.498 241 M N 5.833 125.082 119.600 -0.585 0.000 3.596 241 M HA 0.206 10.618 4.480 9.887 0.000 0.219 241 M C -0.555 175.460 176.300 -0.474 0.000 1.471 241 M CA -0.301 54.301 55.300 -1.164 0.000 1.644 241 M CB -0.290 31.839 32.600 -0.786 0.000 1.083 241 M HN 0.451 nan 8.290 nan 0.000 0.579 242 V N -1.422 118.385 119.914 -0.177 0.000 2.960 242 V HA 0.600 10.652 4.120 9.887 0.000 0.315 242 V C -0.067 176.161 176.094 0.223 0.000 1.087 242 V CA -0.875 61.463 62.300 0.064 0.000 0.982 242 V CB 1.858 33.731 31.823 0.084 0.000 1.039 242 V HN 0.586 nan 8.190 nan 0.000 0.437 243 D N 1.987 122.557 120.400 0.284 0.000 2.723 243 D HA -0.152 10.419 4.640 9.887 0.000 0.236 243 D C 0.164 176.449 176.300 -0.025 0.000 1.138 243 D CA 1.373 55.566 54.000 0.322 0.000 0.676 243 D CB -1.015 39.909 40.800 0.207 0.000 1.069 243 D HN 1.061 nan 8.370 nan 0.000 0.430 244 N N 0.550 119.260 118.700 0.016 0.000 3.209 244 N HA 0.110 10.782 4.740 9.887 0.000 0.309 244 N C -0.188 175.125 175.510 -0.329 0.000 1.384 244 N CA -0.572 52.042 53.050 -0.727 0.000 1.173 244 N CB -0.402 37.983 38.487 -0.170 0.000 1.460 244 N HN 0.414 nan 8.380 nan 0.000 0.534 245 W N -0.316 120.890 121.300 -0.155 0.000 2.936 245 W HA 0.519 11.099 4.660 9.866 0.000 0.338 245 W C -0.683 175.990 176.519 0.257 0.000 1.121 245 W CA -1.020 56.423 57.345 0.163 0.000 1.209 245 W CB 0.832 30.357 29.460 0.109 0.000 1.420 245 W HN -0.087 nan 8.180 nan 0.000 0.516 246 R N 3.800 124.571 120.500 0.452 0.000 2.312 246 R HA 0.407 10.678 4.340 9.887 0.000 0.311 246 R C -2.136 174.318 176.300 0.258 0.000 1.004 246 R CA -1.530 54.698 56.100 0.214 0.000 0.902 246 R CB 1.358 31.801 30.300 0.238 0.000 1.073 246 R HN 0.121 nan 8.270 nan 0.000 0.457 247 P HA 0.023 nan 4.420 nan 0.000 0.271 247 P C -0.866 176.492 177.300 0.098 0.000 1.233 247 P CA -0.243 62.999 63.100 0.238 0.000 0.789 247 P CB 0.452 32.216 31.700 0.106 0.000 0.951 248 A N 1.825 124.686 122.820 0.069 0.000 2.531 248 A HA 0.095 10.347 4.320 9.887 0.000 0.236 248 A C 0.463 178.025 177.584 -0.037 0.000 1.062 248 A CA 0.324 52.344 52.037 -0.029 0.000 0.760 248 A CB -0.475 18.501 19.000 -0.041 0.000 0.995 248 A HN 0.437 nan 8.150 nan 0.000 0.501 249 Q N 0.691 120.455 119.800 -0.061 0.000 2.241 249 Q HA 0.489 10.761 4.340 9.887 0.000 0.262 249 Q C -2.540 173.433 176.000 -0.045 0.000 1.014 249 Q CA -2.144 53.636 55.803 -0.038 0.000 0.885 249 Q CB 0.309 29.039 28.738 -0.013 0.000 1.311 249 Q HN 0.475 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.267 250 P C 0.401 177.686 177.300 -0.025 0.000 1.209 250 P CA -0.075 63.008 63.100 -0.029 0.000 0.763 250 P CB 0.406 32.095 31.700 -0.018 0.000 0.816 251 L N 3.267 124.463 121.223 -0.045 0.000 2.395 251 L HA -0.058 10.214 4.340 9.887 0.000 0.218 251 L C 0.949 177.815 176.870 -0.006 0.000 1.130 251 L CA 1.393 56.205 54.840 -0.047 0.000 0.826 251 L CB -0.715 41.293 42.059 -0.085 0.000 0.941 251 L HN 0.249 nan 8.230 nan 0.000 0.451 252 K N -0.248 120.149 120.400 -0.004 0.000 1.791 252 K HA -0.342 9.910 4.320 9.887 0.000 0.140 252 K C 0.545 177.149 176.600 0.005 0.000 1.312 252 K CA 2.128 58.420 56.287 0.007 0.000 0.382 252 K CB -1.658 30.857 32.500 0.025 0.000 0.635 252 K HN 0.444 nan 8.250 nan 0.000 0.838 253 N N 0.938 119.649 118.700 0.018 0.000 2.351 253 N HA 0.149 10.821 4.740 9.887 0.000 0.254 253 N C -0.608 174.919 175.510 0.028 0.000 1.241 253 N CA -0.262 52.797 53.050 0.016 0.000 0.883 253 N CB 0.625 39.122 38.487 0.015 0.000 1.202 253 N HN 0.173 nan 8.380 nan 0.000 0.512 254 R N 0.936 121.460 120.500 0.041 0.000 2.734 254 R HA 0.116 10.388 4.340 9.887 0.000 0.266 254 R C 0.030 176.364 176.300 0.058 0.000 1.044 254 R CA 0.362 56.506 56.100 0.073 0.000 1.128 254 R CB 0.434 30.809 30.300 0.125 0.000 1.010 254 R HN 0.204 nan 8.270 nan 0.000 0.461 255 Q N 2.304 122.153 119.800 0.082 0.000 2.290 255 Q HA 0.337 10.609 4.340 9.887 0.000 0.259 255 Q C -0.422 175.642 176.000 0.107 0.000 0.941 255 Q CA -0.335 55.508 55.803 0.067 0.000 0.912 255 Q CB 1.779 30.551 28.738 0.056 0.000 1.244 255 Q HN 0.438 nan 8.270 nan 0.000 0.441 256 I N 3.153 123.767 120.570 0.072 0.000 2.315 256 I HA 0.270 10.372 4.170 9.887 0.000 0.291 256 I C 0.103 176.295 176.117 0.125 0.000 1.006 256 I CA -0.583 60.791 61.300 0.122 0.000 1.265 256 I CB 0.683 38.686 38.000 0.006 0.000 1.387 256 I HN 0.284 nan 8.210 nan 0.000 0.475 257 K N 5.385 125.884 120.400 0.165 0.000 2.164 257 K HA 0.744 10.996 4.320 9.887 0.000 0.258 257 K C -0.576 176.057 176.600 0.055 0.000 0.951 257 K CA -0.679 55.652 56.287 0.074 0.000 0.844 257 K CB 2.500 35.012 32.500 0.019 0.000 1.099 257 K HN 0.647 nan 8.250 nan 0.000 0.435 258 A N 0.941 123.696 122.820 -0.109 0.000 2.303 258 A HA 0.268 10.520 4.320 9.887 0.000 0.317 258 A C 0.915 178.213 177.584 -0.475 0.000 1.149 258 A CA -0.507 51.261 52.037 -0.448 0.000 0.822 258 A CB 0.668 19.242 19.000 -0.710 0.000 1.131 258 A HN 0.788 nan 8.150 nan 0.000 0.493 259 S N 0.625 115.953 115.700 -0.621 0.000 2.548 259 S HA 0.237 10.639 4.470 9.887 0.000 0.215 259 S C 0.120 174.755 174.600 0.058 0.000 0.976 259 S CA 0.017 57.968 58.200 -0.414 0.000 0.908 259 S CB -0.661 61.987 63.200 -0.920 0.000 0.781 259 S HN 0.828 nan 8.310 nan 0.000 0.519 260 F N 0.156 120.079 119.950 -0.045 0.000 2.508 260 F HA 0.732 11.187 4.527 9.881 0.000 0.325 260 F C 0.124 175.875 175.800 -0.082 0.000 1.090 260 F CA -1.591 56.383 58.000 -0.042 0.000 0.945 260 F CB 1.113 40.018 39.000 -0.159 0.000 1.156 260 F HN -0.311 nan 8.300 nan 0.000 0.463 261 K N 0.000 120.189 120.400 -0.352 0.000 2.780 261 K HA 0.000 10.252 4.320 9.887 0.000 0.191 261 K CA 0.000 55.938 56.287 -0.582 0.000 0.838 261 K CB 0.000 32.098 32.500 -0.670 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543