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 1if7_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 0.000 175.382 175.328 0.090 0.000 0.993 3 H CA 0.000 56.068 56.048 0.034 0.000 1.023 3 H CB 0.000 29.769 29.762 0.011 0.000 1.292 4 H N 2.671 121.877 119.070 0.228 0.000 4.011 4 H HA -0.192 4.356 4.556 -0.012 0.000 0.259 4 H C -0.565 174.789 175.328 0.042 0.000 0.620 4 H CA 0.909 57.025 56.048 0.113 0.000 0.737 4 H CB 0.156 29.923 29.762 0.008 0.000 1.214 4 H HN 0.631 nan 8.280 nan 0.000 0.297 5 W N 4.472 125.362 121.300 -0.684 0.000 2.093 5 W HA 0.554 5.218 4.660 0.008 0.000 0.352 5 W C 0.222 176.475 176.519 -0.443 0.000 1.294 5 W CA -0.077 56.971 57.345 -0.496 0.000 1.290 5 W CB 0.048 29.063 29.460 -0.742 0.000 1.149 5 W HN 0.982 nan 8.180 nan 0.000 0.606 6 G N 0.515 109.324 108.800 0.015 0.000 2.578 6 G HA2 0.386 4.330 3.960 -0.026 0.000 0.302 6 G HA3 0.386 4.330 3.960 -0.026 0.000 0.302 6 G C -1.999 172.822 174.900 -0.132 0.000 1.243 6 G CA -0.749 44.192 45.100 -0.265 0.000 0.843 6 G HN 0.455 nan 8.290 nan 0.000 0.486 7 Y N 0.653 120.930 120.300 -0.037 0.000 2.707 7 Y HA 0.481 5.009 4.550 -0.037 0.000 0.249 7 Y C 1.405 177.241 175.900 -0.106 0.000 1.166 7 Y CA -0.152 57.933 58.100 -0.025 0.000 1.184 7 Y CB 1.069 39.514 38.460 -0.027 0.000 1.240 7 Y HN 0.686 nan 8.280 nan 0.000 0.547 8 G N -0.177 108.618 108.800 -0.007 0.000 2.535 8 G HA2 0.132 4.076 3.960 -0.026 0.000 0.303 8 G HA3 0.132 4.076 3.960 -0.026 0.000 0.303 8 G C 0.914 175.801 174.900 -0.022 0.000 1.237 8 G CA -0.348 44.749 45.100 -0.005 0.000 0.986 8 G HN -0.068 nan 8.290 nan 0.000 0.494 9 K N -0.587 119.798 120.400 -0.024 0.000 2.063 9 K HA -0.120 4.184 4.320 -0.026 0.000 0.208 9 K C 1.768 178.190 176.600 -0.298 0.000 1.048 9 K CA 1.415 57.618 56.287 -0.141 0.000 0.928 9 K CB -0.298 32.096 32.500 -0.177 0.000 0.713 9 K HN 0.650 nan 8.250 nan 0.000 0.442 10 H N -0.597 118.406 119.070 -0.111 0.000 2.539 10 H HA 0.059 4.598 4.556 -0.028 0.000 0.269 10 H C 0.442 175.425 175.328 -0.576 0.000 0.980 10 H CA 0.737 56.598 56.048 -0.310 0.000 1.152 10 H CB 0.369 30.032 29.762 -0.165 0.000 1.407 10 H HN 0.341 nan 8.280 nan 0.000 0.564 11 N N -0.239 118.314 118.700 -0.245 0.000 2.193 11 N HA 0.053 4.777 4.740 -0.026 0.000 0.236 11 N C 0.674 176.263 175.510 0.131 0.000 1.347 11 N CA -0.031 52.960 53.050 -0.099 0.000 0.812 11 N CB -0.234 38.248 38.487 -0.009 0.000 1.297 11 N HN 0.039 nan 8.380 nan 0.000 0.499 12 G N 1.341 110.168 108.800 0.047 0.000 2.611 12 G HA2 0.307 4.251 3.960 -0.026 0.000 0.273 12 G HA3 0.307 4.251 3.960 -0.026 0.000 0.273 12 G C -1.469 173.092 174.900 -0.565 0.000 1.305 12 G CA -1.119 43.931 45.100 -0.082 0.000 1.010 12 G HN -0.082 nan 8.290 nan 0.000 0.509 13 P HA -0.184 nan 4.420 nan 0.000 0.218 13 P C 1.775 178.609 177.300 -0.777 0.000 1.152 13 P CA 1.754 63.806 63.100 -1.747 0.000 0.857 13 P CB 0.160 31.185 31.700 -1.124 0.000 0.787 14 E N -1.560 118.406 120.200 -0.391 0.000 2.409 14 E HA -0.200 4.135 4.350 -0.026 0.000 0.198 14 E C 1.304 177.848 176.600 -0.094 0.000 1.024 14 E CA 1.323 57.600 56.400 -0.205 0.000 0.861 14 E CB -1.141 28.425 29.700 -0.223 0.000 0.788 14 E HN 0.508 nan 8.360 nan 0.000 0.521 15 H N -1.533 117.513 119.070 -0.040 0.000 2.654 15 H HA 0.059 4.601 4.556 -0.024 0.000 0.264 15 H C 1.065 176.470 175.328 0.128 0.000 0.954 15 H CA 0.036 56.111 56.048 0.044 0.000 1.199 15 H CB 0.054 29.850 29.762 0.056 0.000 1.446 15 H HN 0.164 nan 8.280 nan 0.000 0.516 16 W N 2.015 123.387 121.300 0.121 0.000 2.325 16 W HA -0.188 4.458 4.660 -0.023 0.000 0.299 16 W C 2.490 179.079 176.519 0.117 0.000 1.215 16 W CA 1.570 58.980 57.345 0.110 0.000 1.244 16 W CB -1.311 28.157 29.460 0.014 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.690 118.547 119.070 0.279 0.000 2.457 17 H HA -0.082 4.459 4.556 -0.026 0.000 0.297 17 H C 1.846 177.234 175.328 0.100 0.000 1.092 17 H CA 1.998 58.144 56.048 0.164 0.000 1.309 17 H CB -0.720 29.091 29.762 0.082 0.000 1.382 17 H HN 0.056 nan 8.280 nan 0.000 0.535 18 K N -0.039 120.031 120.400 -0.549 0.000 2.097 18 K HA -0.118 4.186 4.320 -0.026 0.000 0.206 18 K C 1.144 177.618 176.600 -0.210 0.000 1.049 18 K CA 1.580 57.645 56.287 -0.370 0.000 0.933 18 K CB 0.138 32.439 32.500 -0.331 0.000 0.717 18 K HN 0.463 nan 8.250 nan 0.000 0.442 19 D N -1.043 119.209 120.400 -0.247 0.000 2.388 19 D HA 0.048 4.672 4.640 -0.026 0.000 0.208 19 D C -0.372 175.414 176.300 -0.856 0.000 1.035 19 D CA 0.545 54.217 54.000 -0.546 0.000 0.875 19 D CB 0.528 40.913 40.800 -0.693 0.000 0.984 19 D HN 0.023 nan 8.370 nan 0.000 0.508 20 F N 0.287 120.217 119.950 -0.033 0.000 2.564 20 F HA 0.317 4.827 4.527 -0.028 0.000 0.361 20 F C -1.850 173.968 175.800 0.029 0.000 1.161 20 F CA -2.041 55.940 58.000 -0.031 0.000 1.198 20 F CB 1.843 40.783 39.000 -0.100 0.000 1.424 20 F HN -0.260 nan 8.300 nan 0.000 0.517 21 P HA -0.221 nan 4.420 nan 0.000 0.218 21 P C 1.951 179.325 177.300 0.124 0.000 1.146 21 P CA 1.142 64.311 63.100 0.115 0.000 0.813 21 P CB 0.293 32.028 31.700 0.059 0.000 0.778 22 I N -0.735 119.912 120.570 0.127 0.000 2.850 22 I HA -0.159 3.996 4.170 -0.026 0.000 0.266 22 I C 1.860 178.044 176.117 0.111 0.000 1.257 22 I CA 0.523 61.884 61.300 0.102 0.000 1.465 22 I CB -0.812 37.240 38.000 0.087 0.000 1.091 22 I HN -0.147 nan 8.210 nan 0.000 0.467 23 A N -0.096 122.818 122.820 0.156 0.000 1.978 23 A HA -0.207 4.097 4.320 -0.026 0.000 0.220 23 A C 2.062 179.708 177.584 0.104 0.000 1.170 23 A CA 1.490 53.625 52.037 0.163 0.000 0.636 23 A CB -0.450 18.704 19.000 0.257 0.000 0.810 23 A HN 0.481 nan 8.150 nan 0.000 0.448 24 K N 0.136 120.585 120.400 0.081 0.000 2.570 24 K HA 0.234 4.538 4.320 -0.026 0.000 0.210 24 K C 0.901 177.522 176.600 0.035 0.000 1.048 24 K CA 0.035 56.342 56.287 0.032 0.000 1.167 24 K CB 0.342 32.842 32.500 -0.001 0.000 0.892 24 K HN 0.417 nan 8.250 nan 0.000 0.480 25 G N 0.866 109.698 108.800 0.052 0.000 2.631 25 G HA2 -0.101 3.843 3.960 -0.026 0.000 0.271 25 G HA3 -0.101 3.843 3.960 -0.026 0.000 0.271 25 G C 0.470 175.398 174.900 0.045 0.000 1.302 25 G CA -0.131 44.998 45.100 0.050 0.000 1.002 25 G HN 0.172 nan 8.290 nan 0.000 0.519 26 E N -1.136 119.094 120.200 0.049 0.000 2.340 26 E HA 0.041 4.375 4.350 -0.026 0.000 0.194 26 E C 1.561 178.203 176.600 0.070 0.000 0.996 26 E CA 0.279 56.708 56.400 0.049 0.000 0.869 26 E CB 0.162 29.888 29.700 0.043 0.000 0.835 26 E HN 0.521 nan 8.360 nan 0.000 0.493 27 R N 0.231 120.784 120.500 0.090 0.000 2.782 27 R HA 0.331 4.655 4.340 -0.026 0.000 0.293 27 R C -0.479 175.916 176.300 0.160 0.000 1.333 27 R CA -0.579 55.601 56.100 0.133 0.000 1.479 27 R CB 0.406 30.788 30.300 0.137 0.000 1.306 27 R HN -0.143 nan 8.270 nan 0.000 0.654 28 Q N 0.917 120.796 119.800 0.132 0.000 2.259 28 Q HA 0.402 4.726 4.340 -0.026 0.000 0.246 28 Q C -0.442 175.643 176.000 0.142 0.000 0.920 28 Q CA -0.171 55.709 55.803 0.129 0.000 0.895 28 Q CB 2.173 30.961 28.738 0.084 0.000 1.220 28 Q HN 0.371 nan 8.270 nan 0.000 0.439 29 S N 2.168 117.948 115.700 0.134 0.000 2.638 29 S HA 0.679 5.133 4.470 -0.026 0.000 0.302 29 S C -2.378 172.178 174.600 -0.073 0.000 1.096 29 S CA -1.147 57.063 58.200 0.017 0.000 0.953 29 S CB 2.072 65.279 63.200 0.011 0.000 1.107 29 S HN 0.457 nan 8.310 nan 0.000 0.503 30 P HA 0.505 nan 4.420 nan 0.000 0.279 30 P C -1.004 176.058 177.300 -0.397 0.000 1.276 30 P CA -0.455 62.236 63.100 -0.682 0.000 0.801 30 P CB 0.821 31.960 31.700 -0.935 0.000 1.127 31 V N -3.440 116.225 119.914 -0.415 0.000 3.102 31 V HA 0.577 4.681 4.120 -0.026 0.000 0.312 31 V C -0.788 175.201 176.094 -0.174 0.000 1.135 31 V CA -1.087 61.053 62.300 -0.268 0.000 1.022 31 V CB 1.571 33.149 31.823 -0.409 0.000 1.056 31 V HN 0.433 nan 8.190 nan 0.000 0.436 32 D N 1.547 121.852 120.400 -0.159 0.000 2.264 32 D HA 0.366 4.990 4.640 -0.026 0.000 0.250 32 D C -0.270 175.915 176.300 -0.191 0.000 1.113 32 D CA -0.421 53.500 54.000 -0.130 0.000 0.871 32 D CB 0.950 41.682 40.800 -0.113 0.000 1.167 32 D HN 0.566 nan 8.370 nan 0.000 0.447 33 I N 3.985 124.417 120.570 -0.231 0.000 2.281 33 I HA 0.102 4.256 4.170 -0.026 0.000 0.293 33 I C 0.284 176.190 176.117 -0.352 0.000 1.085 33 I CA -0.287 60.773 61.300 -0.399 0.000 1.257 33 I CB 0.493 38.061 38.000 -0.719 0.000 1.430 33 I HN 0.472 nan 8.210 nan 0.000 0.489 34 D N 5.808 126.060 120.400 -0.247 0.000 2.374 34 D HA 0.021 4.645 4.640 -0.026 0.000 0.240 34 D C 1.486 177.688 176.300 -0.164 0.000 1.229 34 D CA -0.034 53.875 54.000 -0.152 0.000 0.895 34 D CB 1.229 41.986 40.800 -0.073 0.000 1.046 34 D HN 0.647 nan 8.370 nan 0.000 0.498 35 T N 1.395 115.830 114.554 -0.198 0.000 2.849 35 T HA -0.205 4.129 4.350 -0.026 0.000 0.270 35 T C 1.432 176.053 174.700 -0.133 0.000 1.066 35 T CA 1.052 63.069 62.100 -0.139 0.000 1.130 35 T CB -0.221 68.585 68.868 -0.104 0.000 0.864 35 T HN 0.487 nan 8.240 nan 0.000 0.481 36 H N 0.281 119.368 119.070 0.029 0.000 2.548 36 H HA 0.194 4.735 4.556 -0.026 0.000 0.268 36 H C 1.702 177.038 175.328 0.013 0.000 0.975 36 H CA 1.161 57.225 56.048 0.027 0.000 1.195 36 H CB 0.099 29.870 29.762 0.015 0.000 1.397 36 H HN 0.438 nan 8.280 nan 0.000 0.572 37 T N -0.023 114.581 114.554 0.082 0.000 3.014 37 T HA 0.264 4.599 4.350 -0.026 0.000 0.250 37 T C 1.050 175.765 174.700 0.024 0.000 1.060 37 T CA 0.106 62.231 62.100 0.042 0.000 1.040 37 T CB 0.223 69.099 68.868 0.014 0.000 0.971 37 T HN 0.303 nan 8.240 nan 0.000 0.497 38 A N 1.976 124.807 122.820 0.019 0.000 2.462 38 A HA 0.385 4.689 4.320 -0.026 0.000 0.243 38 A C 0.272 177.887 177.584 0.050 0.000 1.076 38 A CA -0.022 52.041 52.037 0.043 0.000 0.773 38 A CB 0.155 19.216 19.000 0.102 0.000 1.010 38 A HN 0.273 nan 8.150 nan 0.000 0.493 39 K N 2.149 122.577 120.400 0.046 0.000 2.234 39 K HA 0.245 4.549 4.320 -0.026 0.000 0.277 39 K C -1.120 175.490 176.600 0.017 0.000 1.038 39 K CA -0.462 55.848 56.287 0.038 0.000 0.888 39 K CB 0.508 33.024 32.500 0.026 0.000 1.091 39 K HN 0.685 nan 8.250 nan 0.000 0.467 40 Y N 4.181 124.425 120.300 -0.094 0.000 2.605 40 Y HA 0.002 4.536 4.550 -0.027 0.000 0.336 40 Y C -0.470 175.377 175.900 -0.088 0.000 1.111 40 Y CA 0.104 58.117 58.100 -0.145 0.000 1.422 40 Y CB 0.419 38.795 38.460 -0.140 0.000 1.193 40 Y HN 0.506 nan 8.280 nan 0.000 0.526 41 D N 9.498 129.530 120.400 -0.614 0.000 2.441 41 D HA 0.218 4.843 4.640 -0.026 0.000 0.231 41 D C -1.959 173.899 176.300 -0.737 0.000 1.073 41 D CA -2.239 51.466 54.000 -0.492 0.000 0.850 41 D CB 1.756 42.415 40.800 -0.235 0.000 1.062 41 D HN 0.409 nan 8.370 nan 0.000 0.524 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 0.943 178.112 177.300 -0.217 0.000 1.158 42 P CA 0.466 63.273 63.100 -0.488 0.000 0.769 42 P CB 0.248 31.841 31.700 -0.178 0.000 0.807 43 S N -1.112 114.483 115.700 -0.174 0.000 2.562 43 S HA 0.057 4.511 4.470 -0.026 0.000 0.221 43 S C 0.960 175.519 174.600 -0.068 0.000 0.975 43 S CA -0.253 57.894 58.200 -0.089 0.000 0.918 43 S CB -1.042 62.122 63.200 -0.061 0.000 0.772 43 S HN 0.061 nan 8.310 nan 0.000 0.531 44 L N 2.413 123.576 121.223 -0.100 0.000 2.410 44 L HA 0.250 4.574 4.340 -0.026 0.000 0.273 44 L C 0.379 177.252 176.870 0.005 0.000 1.152 44 L CA -0.182 54.642 54.840 -0.027 0.000 0.855 44 L CB 0.594 42.622 42.059 -0.052 0.000 1.129 44 L HN 0.181 nan 8.230 nan 0.000 0.463 45 K N 4.696 125.126 120.400 0.049 0.000 2.090 45 K HA 0.397 4.701 4.320 -0.026 0.000 0.250 45 K C -2.263 174.398 176.600 0.101 0.000 1.004 45 K CA -1.616 54.699 56.287 0.047 0.000 0.919 45 K CB 0.276 32.789 32.500 0.022 0.000 1.045 45 K HN 0.362 nan 8.250 nan 0.000 0.471 46 P HA 0.041 nan 4.420 nan 0.000 0.271 46 P C -0.371 176.956 177.300 0.046 0.000 1.218 46 P CA -0.127 63.030 63.100 0.095 0.000 0.780 46 P CB 0.614 32.339 31.700 0.041 0.000 0.901 47 L N 1.441 122.684 121.223 0.032 0.000 2.461 47 L HA 0.116 4.440 4.340 -0.026 0.000 0.272 47 L C 1.035 177.835 176.870 -0.117 0.000 1.197 47 L CA 0.404 55.171 54.840 -0.121 0.000 0.836 47 L CB 0.570 42.506 42.059 -0.206 0.000 1.105 47 L HN 0.463 nan 8.230 nan 0.000 0.477 48 S N 2.646 118.252 115.700 -0.156 0.000 2.718 48 S HA 0.453 4.908 4.470 -0.026 0.000 0.294 48 S C -0.817 173.656 174.600 -0.213 0.000 1.157 48 S CA -0.682 57.430 58.200 -0.146 0.000 1.121 48 S CB 0.764 63.900 63.200 -0.107 0.000 1.015 48 S HN 0.268 nan 8.310 nan 0.000 0.479 49 V N 4.929 124.685 119.914 -0.263 0.000 2.350 49 V HA 0.498 4.602 4.120 -0.026 0.000 0.276 49 V C -0.115 175.762 176.094 -0.361 0.000 1.028 49 V CA -0.554 61.485 62.300 -0.436 0.000 0.860 49 V CB 1.427 32.909 31.823 -0.568 0.000 0.990 49 V HN 0.877 nan 8.190 nan 0.000 0.453 50 S N 5.143 120.673 115.700 -0.284 0.000 2.406 50 S HA 0.442 4.897 4.470 -0.026 0.000 0.224 50 S C -0.420 174.230 174.600 0.083 0.000 1.426 50 S CA -0.406 57.735 58.200 -0.098 0.000 1.179 50 S CB 0.167 63.343 63.200 -0.040 0.000 1.042 50 S HN 0.647 nan 8.310 nan 0.000 0.479 51 Y N 1.754 122.042 120.300 -0.019 0.000 2.607 51 Y HA 0.135 4.671 4.550 -0.024 0.000 0.266 51 Y C 1.755 177.656 175.900 0.003 0.000 1.178 51 Y CA -1.626 56.466 58.100 -0.012 0.000 1.226 51 Y CB -0.341 38.106 38.460 -0.021 0.000 1.144 51 Y HN 0.588 nan 8.280 nan 0.000 0.528 52 D N -0.728 119.752 120.400 0.133 0.000 2.263 52 D HA -0.158 4.466 4.640 -0.026 0.000 0.208 52 D C 0.690 177.034 176.300 0.073 0.000 0.971 52 D CA 1.026 55.074 54.000 0.080 0.000 0.867 52 D CB 0.161 40.986 40.800 0.042 0.000 0.929 52 D HN 0.260 nan 8.370 nan 0.000 0.492 53 Q N 0.278 120.129 119.800 0.084 0.000 2.175 53 Q HA 0.371 4.695 4.340 -0.026 0.000 0.225 53 Q C -0.022 176.036 176.000 0.096 0.000 0.837 53 Q CA -0.305 55.542 55.803 0.073 0.000 1.032 53 Q CB 1.133 29.905 28.738 0.056 0.000 1.137 53 Q HN 0.301 nan 8.270 nan 0.000 0.483 54 A N 1.109 124.001 122.820 0.120 0.000 2.520 54 A HA 0.286 4.590 4.320 -0.026 0.000 0.245 54 A C 0.090 177.816 177.584 0.237 0.000 1.072 54 A CA 0.457 52.598 52.037 0.173 0.000 0.761 54 A CB 0.205 19.283 19.000 0.130 0.000 1.004 54 A HN 0.080 nan 8.150 nan 0.000 0.499 55 T N 2.870 117.596 114.554 0.286 0.000 2.893 55 T HA 0.436 4.770 4.350 -0.026 0.000 0.324 55 T C 0.369 175.130 174.700 0.102 0.000 1.082 55 T CA -0.126 62.076 62.100 0.170 0.000 0.983 55 T CB 0.428 69.359 68.868 0.105 0.000 1.005 55 T HN 0.888 nan 8.240 nan 0.000 0.475 56 S N 3.151 118.781 115.700 -0.116 0.000 2.592 56 S HA 0.555 5.009 4.470 -0.026 0.000 0.271 56 S C 0.755 175.197 174.600 -0.264 0.000 1.326 56 S CA -0.826 57.023 58.200 -0.584 0.000 1.024 56 S CB 0.892 63.761 63.200 -0.551 0.000 0.921 56 S HN 0.611 nan 8.310 nan 0.000 0.527 57 L N -0.217 120.858 121.223 -0.247 0.000 2.815 57 L HA 0.484 4.808 4.340 -0.026 0.000 0.241 57 L C 0.936 177.775 176.870 -0.051 0.000 1.047 57 L CA -0.088 54.688 54.840 -0.106 0.000 0.939 57 L CB 0.292 42.310 42.059 -0.068 0.000 1.490 57 L HN 0.688 nan 8.230 nan 0.000 0.510 58 R N 0.217 120.678 120.500 -0.064 0.000 2.663 58 R HA 0.566 4.890 4.340 -0.026 0.000 0.267 58 R C -2.079 174.170 176.300 -0.084 0.000 1.038 58 R CA -0.542 55.541 56.100 -0.028 0.000 0.886 58 R CB 3.033 33.304 30.300 -0.047 0.000 1.249 58 R HN -0.003 nan 8.270 nan 0.000 0.463 59 I N 3.906 124.406 120.570 -0.116 0.000 2.509 59 I HA 0.517 4.671 4.170 -0.026 0.000 0.293 59 I C -1.748 174.275 176.117 -0.157 0.000 1.020 59 I CA -1.042 60.115 61.300 -0.239 0.000 1.088 59 I CB 1.706 39.387 38.000 -0.532 0.000 1.267 59 I HN 0.595 nan 8.210 nan 0.000 0.430 60 L N 7.771 128.927 121.223 -0.112 0.000 2.422 60 L HA 0.558 4.882 4.340 -0.026 0.000 0.264 60 L C -1.558 175.292 176.870 -0.033 0.000 0.984 60 L CA -0.338 54.457 54.840 -0.075 0.000 0.819 60 L CB 1.922 43.942 42.059 -0.065 0.000 1.330 60 L HN 0.619 nan 8.230 nan 0.000 0.410 61 N N 2.541 121.220 118.700 -0.035 0.000 2.439 61 N HA 0.221 4.945 4.740 -0.026 0.000 0.249 61 N C -0.462 175.028 175.510 -0.033 0.000 1.003 61 N CA -0.238 52.810 53.050 -0.003 0.000 0.942 61 N CB 0.797 39.279 38.487 -0.009 0.000 1.115 61 N HN 0.800 nan 8.380 nan 0.000 0.505 62 N N 3.122 121.773 118.700 -0.082 0.000 2.251 62 N HA 0.173 4.897 4.740 -0.026 0.000 0.217 62 N C 1.011 176.478 175.510 -0.071 0.000 1.124 62 N CA 0.267 53.251 53.050 -0.110 0.000 0.843 62 N CB 0.089 38.467 38.487 -0.182 0.000 1.024 62 N HN 0.686 nan 8.380 nan 0.000 0.501 63 G N 0.588 109.390 108.800 0.003 0.000 2.241 63 G HA2 -0.355 3.589 3.960 -0.026 0.000 0.244 63 G HA3 -0.355 3.589 3.960 -0.026 0.000 0.244 63 G C 0.623 175.699 174.900 0.295 0.000 0.998 63 G CA 0.626 45.798 45.100 0.119 0.000 0.621 63 G HN 0.767 nan 8.290 nan 0.000 0.519 64 H N -1.521 117.670 119.070 0.201 0.000 3.622 64 H HA 0.791 5.334 4.556 -0.021 0.000 0.259 64 H C 0.688 176.173 175.328 0.261 0.000 1.145 64 H CA 0.757 57.006 56.048 0.336 0.000 1.178 64 H CB 0.286 30.201 29.762 0.256 0.000 1.542 64 H HN 1.427 nan 8.280 nan 0.000 0.586 65 A N 0.628 123.418 122.820 -0.050 0.000 2.410 65 A HA 0.475 4.779 4.320 -0.026 0.000 0.300 65 A C -1.943 175.652 177.584 0.019 0.000 1.077 65 A CA -0.684 51.335 52.037 -0.030 0.000 0.610 65 A CB 0.216 19.123 19.000 -0.154 0.000 1.371 65 A HN 0.414 nan 8.150 nan 0.000 0.510 66 F N 0.237 120.220 119.950 0.056 0.000 2.482 66 F HA 0.767 5.267 4.527 -0.045 0.000 0.331 66 F C -0.426 175.350 175.800 -0.040 0.000 1.115 66 F CA -0.778 57.188 58.000 -0.058 0.000 0.955 66 F CB 1.333 40.254 39.000 -0.133 0.000 1.136 66 F HN 0.508 nan 8.300 nan 0.000 0.452 67 N N 2.163 120.884 118.700 0.035 0.000 2.362 67 N HA 0.577 5.301 4.740 -0.026 0.000 0.298 67 N C -1.617 173.805 175.510 -0.148 0.000 1.048 67 N CA -1.045 51.974 53.050 -0.051 0.000 0.858 67 N CB 2.707 41.164 38.487 -0.051 0.000 1.218 67 N HN 0.422 nan 8.380 nan 0.000 0.488 68 V N 2.178 121.868 119.914 -0.372 0.000 2.347 68 V HA 0.191 4.295 4.120 -0.026 0.000 0.280 68 V C -0.079 175.814 176.094 -0.335 0.000 1.021 68 V CA -0.490 61.499 62.300 -0.518 0.000 0.847 68 V CB 0.988 32.182 31.823 -1.049 0.000 0.990 68 V HN 0.660 nan 8.190 nan 0.000 0.444 69 E N 3.989 124.044 120.200 -0.241 0.000 2.242 69 E HA 0.618 4.952 4.350 -0.026 0.000 0.275 69 E C -1.349 175.119 176.600 -0.221 0.000 1.002 69 E CA -0.335 56.008 56.400 -0.094 0.000 0.841 69 E CB 1.649 31.309 29.700 -0.068 0.000 1.109 69 E HN 0.485 nan 8.360 nan 0.000 0.394 70 F N 0.404 120.347 119.950 -0.012 0.000 2.579 70 F HA 0.171 4.682 4.527 -0.026 0.000 0.324 70 F C 0.220 176.042 175.800 0.037 0.000 1.058 70 F CA -1.105 56.907 58.000 0.020 0.000 0.944 70 F CB 1.232 40.239 39.000 0.011 0.000 1.245 70 F HN 0.281 nan 8.300 nan 0.000 0.477 71 D N 1.739 122.270 120.400 0.217 0.000 2.344 71 D HA 0.060 4.684 4.640 -0.026 0.000 0.253 71 D C -0.074 176.337 176.300 0.184 0.000 1.255 71 D CA -0.003 54.090 54.000 0.155 0.000 0.894 71 D CB 0.412 41.279 40.800 0.111 0.000 1.067 71 D HN 0.568 nan 8.370 nan 0.000 0.492 72 D N 1.166 121.690 120.400 0.207 0.000 2.525 72 D HA -0.060 4.564 4.640 -0.026 0.000 0.229 72 D C 0.963 177.419 176.300 0.260 0.000 1.202 72 D CA -0.218 53.928 54.000 0.244 0.000 0.828 72 D CB -0.228 40.821 40.800 0.415 0.000 1.008 72 D HN 0.207 nan 8.370 nan 0.000 0.493 73 S N -0.983 114.827 115.700 0.183 0.000 2.489 73 S HA -0.009 4.445 4.470 -0.026 0.000 0.228 73 S C 0.782 175.457 174.600 0.125 0.000 0.995 73 S CA 0.211 58.508 58.200 0.161 0.000 0.934 73 S CB -0.072 63.196 63.200 0.112 0.000 0.771 73 S HN 0.305 nan 8.310 nan 0.000 0.522 74 Q N -0.042 119.815 119.800 0.095 0.000 2.501 74 Q HA 0.332 4.656 4.340 -0.026 0.000 0.288 74 Q C -1.807 174.207 176.000 0.022 0.000 1.051 74 Q CA -0.927 54.908 55.803 0.053 0.000 0.788 74 Q CB 1.216 29.983 28.738 0.047 0.000 1.469 74 Q HN 0.033 nan 8.270 nan 0.000 0.416 75 D N 1.843 122.240 120.400 -0.006 0.000 2.598 75 D HA 0.014 4.639 4.640 -0.026 0.000 0.231 75 D C 0.324 176.629 176.300 0.009 0.000 1.127 75 D CA 0.615 54.599 54.000 -0.026 0.000 1.126 75 D CB 0.329 41.106 40.800 -0.038 0.000 1.124 75 D HN 0.295 nan 8.370 nan 0.000 0.485 76 K N 0.231 120.648 120.400 0.028 0.000 2.099 76 K HA 0.152 4.456 4.320 -0.026 0.000 0.203 76 K C 0.743 177.386 176.600 0.071 0.000 1.047 76 K CA 0.466 56.785 56.287 0.054 0.000 0.963 76 K CB 0.520 33.066 32.500 0.076 0.000 0.759 76 K HN 0.139 nan 8.250 nan 0.000 0.451 77 A N 1.738 124.598 122.820 0.067 0.000 2.332 77 A HA 0.513 4.818 4.320 -0.026 0.000 0.300 77 A C -0.537 177.156 177.584 0.181 0.000 1.153 77 A CA -0.696 51.428 52.037 0.144 0.000 0.764 77 A CB 0.952 19.914 19.000 -0.064 0.000 1.174 77 A HN 0.029 nan 8.150 nan 0.000 0.467 78 V N 0.232 120.278 119.914 0.220 0.000 3.102 78 V HA 0.914 5.018 4.120 -0.026 0.000 0.312 78 V C -1.106 175.029 176.094 0.068 0.000 1.135 78 V CA -1.027 61.359 62.300 0.143 0.000 1.022 78 V CB 1.751 33.588 31.823 0.023 0.000 1.056 78 V HN 0.962 nan 8.190 nan 0.000 0.436 79 L N 1.954 123.156 121.223 -0.035 0.000 2.385 79 L HA 0.834 5.158 4.340 -0.026 0.000 0.273 79 L C -0.366 176.422 176.870 -0.138 0.000 0.990 79 L CA 0.021 54.723 54.840 -0.230 0.000 0.821 79 L CB 1.536 43.240 42.059 -0.591 0.000 1.279 79 L HN 0.964 nan 8.230 nan 0.000 0.412 80 K N 2.538 122.850 120.400 -0.146 0.000 2.430 80 K HA 0.904 5.209 4.320 -0.026 0.000 0.268 80 K C -0.409 176.118 176.600 -0.122 0.000 1.043 80 K CA -0.602 55.634 56.287 -0.085 0.000 0.899 80 K CB 1.777 34.242 32.500 -0.058 0.000 1.472 80 K HN 0.905 nan 8.250 nan 0.000 0.451 81 G N -0.154 108.597 108.800 -0.081 0.000 2.693 81 G HA2 0.135 4.079 3.960 -0.026 0.000 0.226 81 G HA3 0.135 4.079 3.960 -0.026 0.000 0.226 81 G C 0.457 175.296 174.900 -0.102 0.000 1.354 81 G CA -0.065 44.989 45.100 -0.076 0.000 0.873 81 G HN 1.313 nan 8.290 nan 0.000 0.562 82 G N -0.800 107.967 108.800 -0.055 0.000 2.583 82 G HA2 -0.049 3.895 3.960 -0.026 0.000 0.292 82 G HA3 -0.049 3.895 3.960 -0.026 0.000 0.292 82 G C -0.398 174.510 174.900 0.013 0.000 1.203 82 G CA 1.573 46.658 45.100 -0.024 0.000 0.987 82 G HN 1.641 nan 8.290 nan 0.000 0.554 83 P HA 0.289 nan 4.420 nan 0.000 0.257 83 P C 0.474 177.753 177.300 -0.034 0.000 1.281 83 P CA 0.177 63.281 63.100 0.006 0.000 0.826 83 P CB -0.050 31.669 31.700 0.032 0.000 1.237 84 L N 0.250 121.431 121.223 -0.070 0.000 2.357 84 L HA 0.443 4.767 4.340 -0.026 0.000 0.273 84 L C 0.230 177.132 176.870 0.054 0.000 1.080 84 L CA -0.517 54.309 54.840 -0.023 0.000 0.803 84 L CB 0.713 42.705 42.059 -0.112 0.000 1.174 84 L HN -0.244 nan 8.230 nan 0.000 0.443 85 D N 1.908 122.383 120.400 0.124 0.000 2.391 85 D HA 0.567 5.191 4.640 -0.026 0.000 0.245 85 D C 0.324 176.667 176.300 0.072 0.000 1.069 85 D CA 0.348 54.390 54.000 0.070 0.000 0.831 85 D CB 2.055 42.882 40.800 0.045 0.000 1.204 85 D HN 0.777 nan 8.370 nan 0.000 0.503 86 G N 1.779 110.582 108.800 0.005 0.000 2.757 86 G HA2 -0.157 3.787 3.960 -0.026 0.000 0.638 86 G HA3 -0.157 3.787 3.960 -0.026 0.000 0.638 86 G C -0.437 174.433 174.900 -0.050 0.000 1.344 86 G CA -0.854 44.200 45.100 -0.077 0.000 0.855 86 G HN 0.442 nan 8.290 nan 0.000 0.537 87 T N 0.704 115.164 114.554 -0.157 0.000 2.837 87 T HA 0.621 4.955 4.350 -0.026 0.000 0.285 87 T C -0.919 173.632 174.700 -0.248 0.000 0.984 87 T CA 0.153 62.182 62.100 -0.117 0.000 1.049 87 T CB 1.119 69.909 68.868 -0.131 0.000 0.947 87 T HN 0.493 nan 8.240 nan 0.000 0.472 88 Y N 1.514 121.712 120.300 -0.170 0.000 2.350 88 Y HA 0.464 4.998 4.550 -0.028 0.000 0.338 88 Y C 0.715 176.517 175.900 -0.162 0.000 0.961 88 Y CA -1.040 56.953 58.100 -0.177 0.000 1.100 88 Y CB 1.339 39.730 38.460 -0.115 0.000 1.179 88 Y HN 0.358 nan 8.280 nan 0.000 0.454 89 R N 2.473 122.806 120.500 -0.278 0.000 2.349 89 R HA 0.407 4.731 4.340 -0.026 0.000 0.299 89 R C -0.991 175.237 176.300 -0.121 0.000 1.027 89 R CA -1.152 54.789 56.100 -0.265 0.000 0.958 89 R CB 1.286 31.233 30.300 -0.588 0.000 1.047 89 R HN 0.543 nan 8.270 nan 0.000 0.468 90 L N 4.098 125.273 121.223 -0.079 0.000 2.410 90 L HA 0.111 4.435 4.340 -0.026 0.000 0.273 90 L C 0.556 177.345 176.870 -0.135 0.000 1.144 90 L CA 0.779 55.389 54.840 -0.383 0.000 0.863 90 L CB 0.579 42.257 42.059 -0.635 0.000 1.140 90 L HN 0.797 nan 8.230 nan 0.000 0.463 91 I N 2.638 123.203 120.570 -0.008 0.000 3.445 91 I HA 0.189 4.344 4.170 -0.026 0.000 0.288 91 I C -0.259 175.954 176.117 0.160 0.000 1.198 91 I CA 0.099 61.505 61.300 0.176 0.000 1.417 91 I CB 0.255 38.435 38.000 0.301 0.000 1.205 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.380 120.238 119.800 0.097 0.000 2.702 92 Q HA 0.375 4.699 4.340 -0.026 0.000 0.289 92 Q C -1.307 174.787 176.000 0.157 0.000 0.923 92 Q CA -0.825 55.078 55.803 0.166 0.000 0.787 92 Q CB 1.254 30.047 28.738 0.090 0.000 1.476 92 Q HN 0.159 nan 8.270 nan 0.000 0.402 93 F N -0.968 119.060 119.950 0.130 0.000 2.588 93 F HA 0.922 5.438 4.527 -0.019 0.000 0.314 93 F C -0.931 174.840 175.800 -0.047 0.000 1.069 93 F CA -0.570 57.401 58.000 -0.049 0.000 0.931 93 F CB 1.960 40.900 39.000 -0.101 0.000 1.260 93 F HN 0.870 nan 8.300 nan 0.000 0.465 94 H N -0.217 118.910 119.070 0.095 0.000 2.960 94 H HA 0.643 5.187 4.556 -0.020 0.000 0.323 94 H C -2.288 172.868 175.328 -0.287 0.000 1.326 94 H CA -1.106 54.863 56.048 -0.132 0.000 1.124 94 H CB 1.856 31.537 29.762 -0.135 0.000 1.853 94 H HN 0.656 nan 8.280 nan 0.000 0.536 95 F N -0.133 119.731 119.950 -0.144 0.000 2.611 95 F HA 0.478 4.985 4.527 -0.033 0.000 0.324 95 F C 0.116 175.908 175.800 -0.012 0.000 1.061 95 F CA -0.659 57.349 58.000 0.013 0.000 0.954 95 F CB 1.930 41.048 39.000 0.197 0.000 1.301 95 F HN 0.427 nan 8.300 nan 0.000 0.482 96 H N 0.158 119.525 119.070 0.495 0.000 2.600 96 H HA 0.387 4.930 4.556 -0.022 0.000 0.357 96 H C -1.471 174.144 175.328 0.479 0.000 1.106 96 H CA -0.873 55.336 56.048 0.269 0.000 1.193 96 H CB 2.183 32.089 29.762 0.239 0.000 1.594 96 H HN 0.814 nan 8.280 nan 0.000 0.526 97 W N 1.440 122.997 121.300 0.428 0.000 3.025 97 W HA 0.673 5.308 4.660 -0.042 0.000 0.343 97 W C -0.954 175.794 176.519 0.381 0.000 1.246 97 W CA -1.315 56.248 57.345 0.363 0.000 1.178 97 W CB 0.534 30.225 29.460 0.385 0.000 1.463 97 W HN 0.707 nan 8.180 nan 0.000 0.578 98 G N -0.252 108.858 108.800 0.517 0.000 2.667 98 G HA2 0.438 4.382 3.960 -0.026 0.000 0.310 98 G HA3 0.438 4.382 3.960 -0.026 0.000 0.310 98 G C 0.195 175.342 174.900 0.411 0.000 1.259 98 G CA -0.450 44.913 45.100 0.438 0.000 1.019 98 G HN 0.950 nan 8.290 nan 0.000 0.496 99 S N -1.338 114.554 115.700 0.320 0.000 2.496 99 S HA 0.257 4.711 4.470 -0.026 0.000 0.224 99 S C 0.699 175.411 174.600 0.186 0.000 0.996 99 S CA 0.152 58.499 58.200 0.244 0.000 0.927 99 S CB -0.271 63.050 63.200 0.201 0.000 0.774 99 S HN 0.309 nan 8.310 nan 0.000 0.524 100 L N 0.729 122.059 121.223 0.178 0.000 2.376 100 L HA 0.470 4.795 4.340 -0.026 0.000 0.258 100 L C -0.056 176.877 176.870 0.104 0.000 1.013 100 L CA -0.889 54.022 54.840 0.119 0.000 0.822 100 L CB 1.701 43.821 42.059 0.101 0.000 1.388 100 L HN -0.162 nan 8.230 nan 0.000 0.413 101 D N 1.365 121.805 120.400 0.066 0.000 2.263 101 D HA -0.082 4.542 4.640 -0.026 0.000 0.208 101 D C 1.635 177.951 176.300 0.027 0.000 0.971 101 D CA 1.196 55.226 54.000 0.049 0.000 0.867 101 D CB 0.141 40.957 40.800 0.026 0.000 0.929 101 D HN 0.797 nan 8.370 nan 0.000 0.492 102 G N 0.025 108.832 108.800 0.011 0.000 3.181 102 G HA2 0.042 3.986 3.960 -0.026 0.000 0.219 102 G HA3 0.042 3.986 3.960 -0.026 0.000 0.219 102 G C 0.342 175.203 174.900 -0.066 0.000 1.182 102 G CA -0.114 44.966 45.100 -0.033 0.000 0.791 102 G HN 0.337 nan 8.290 nan 0.000 0.537 103 Q N -3.191 116.580 119.800 -0.047 0.000 2.522 103 Q HA 0.586 4.911 4.340 -0.026 0.000 0.285 103 Q C 0.045 175.948 176.000 -0.163 0.000 0.982 103 Q CA -0.470 55.226 55.803 -0.178 0.000 0.805 103 Q CB 1.405 30.086 28.738 -0.095 0.000 1.457 103 Q HN 0.398 nan 8.270 nan 0.000 0.394 104 G N 0.669 109.152 108.800 -0.529 0.000 3.382 104 G HA2 -0.150 3.794 3.960 -0.026 0.000 0.214 104 G HA3 -0.150 3.794 3.960 -0.026 0.000 0.214 104 G C 0.033 174.816 174.900 -0.194 0.000 1.025 104 G CA 0.092 45.031 45.100 -0.268 0.000 0.869 104 G HN 1.173 nan 8.290 nan 0.000 0.458 105 S N 0.556 116.187 115.700 -0.116 0.000 2.603 105 S HA 0.584 5.038 4.470 -0.026 0.000 0.268 105 S C 0.849 175.438 174.600 -0.017 0.000 1.317 105 S CA 0.606 58.883 58.200 0.128 0.000 1.012 105 S CB 2.062 65.501 63.200 0.398 0.000 0.926 105 S HN 0.377 nan 8.310 nan 0.000 0.539 106 E N 0.779 121.063 120.200 0.139 0.000 2.079 106 E HA 0.027 4.361 4.350 -0.026 0.000 0.191 106 E C -0.067 176.527 176.600 -0.010 0.000 0.961 106 E CA 0.547 56.981 56.400 0.057 0.000 0.823 106 E CB -0.186 29.509 29.700 -0.009 0.000 0.789 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.580 119.743 119.070 0.156 0.000 2.615 107 H HA 0.148 4.688 4.556 -0.027 0.000 0.363 107 H C -0.014 175.461 175.328 0.244 0.000 1.148 107 H CA 0.429 56.575 56.048 0.163 0.000 1.401 107 H CB 0.992 30.885 29.762 0.218 0.000 1.461 107 H HN 0.022 nan 8.280 nan 0.000 0.588 108 T N -0.985 113.687 114.554 0.196 0.000 2.906 108 T HA 0.593 4.927 4.350 -0.026 0.000 0.295 108 T C -0.886 173.785 174.700 -0.049 0.000 1.061 108 T CA -1.027 61.084 62.100 0.018 0.000 1.000 108 T CB 1.245 70.072 68.868 -0.068 0.000 1.103 108 T HN 0.268 nan 8.240 nan 0.000 0.486 109 V N 2.377 122.206 119.914 -0.142 0.000 2.378 109 V HA 0.354 4.459 4.120 -0.026 0.000 0.288 109 V C -0.370 175.633 176.094 -0.152 0.000 1.016 109 V CA -0.602 61.590 62.300 -0.180 0.000 0.840 109 V CB 0.754 32.514 31.823 -0.105 0.000 0.994 109 V HN 1.113 nan 8.190 nan 0.000 0.431 110 D N 4.744 125.054 120.400 -0.151 0.000 2.708 110 D HA -0.183 4.441 4.640 -0.026 0.000 0.236 110 D C 1.062 177.307 176.300 -0.091 0.000 1.146 110 D CA 0.999 54.941 54.000 -0.096 0.000 0.662 110 D CB -0.447 40.318 40.800 -0.060 0.000 1.059 110 D HN 0.841 nan 8.370 nan 0.000 0.428 111 K N -2.762 117.575 120.400 -0.105 0.000 3.553 111 K HA -0.253 4.051 4.320 -0.026 0.000 0.303 111 K C 0.555 177.074 176.600 -0.136 0.000 1.327 111 K CA 1.271 57.497 56.287 -0.101 0.000 0.983 111 K CB -1.367 31.088 32.500 -0.075 0.000 1.275 111 K HN 0.561 nan 8.250 nan 0.000 0.453 112 K N 2.507 122.800 120.400 -0.179 0.000 2.339 112 K HA 0.134 4.439 4.320 -0.026 0.000 0.286 112 K C -0.411 175.985 176.600 -0.339 0.000 1.050 112 K CA 0.092 56.214 56.287 -0.275 0.000 0.956 112 K CB 0.519 32.810 32.500 -0.349 0.000 0.990 112 K HN -0.014 nan 8.250 nan 0.000 0.475 113 K N 3.438 123.641 120.400 -0.329 0.000 2.156 113 K HA 0.199 4.503 4.320 -0.026 0.000 0.271 113 K C -0.879 175.509 176.600 -0.353 0.000 0.995 113 K CA -0.624 55.490 56.287 -0.289 0.000 0.890 113 K CB 0.942 33.271 32.500 -0.284 0.000 1.073 113 K HN 0.396 nan 8.250 nan 0.000 0.454 114 Y N -0.158 120.047 120.300 -0.158 0.000 2.480 114 Y HA 0.206 4.739 4.550 -0.027 0.000 0.323 114 Y C 1.382 177.277 175.900 -0.007 0.000 1.267 114 Y CA -0.192 57.867 58.100 -0.067 0.000 1.336 114 Y CB 1.149 39.609 38.460 -0.000 0.000 1.361 114 Y HN 0.737 nan 8.280 nan 0.000 0.518 115 A N 0.801 123.762 122.820 0.235 0.000 1.969 115 A HA 0.335 4.639 4.320 -0.026 0.000 0.218 115 A C 0.774 178.508 177.584 0.251 0.000 1.169 115 A CA 1.733 53.875 52.037 0.175 0.000 0.635 115 A CB -0.558 18.525 19.000 0.138 0.000 0.810 115 A HN 0.779 nan 8.150 nan 0.000 0.445 116 A N -1.930 121.087 122.820 0.329 0.000 2.540 116 A HA 0.654 4.958 4.320 -0.026 0.000 0.291 116 A C -1.083 176.762 177.584 0.435 0.000 1.083 116 A CA -0.177 52.118 52.037 0.430 0.000 0.650 116 A CB 0.618 19.933 19.000 0.526 0.000 1.292 116 A HN 0.219 nan 8.150 nan 0.000 0.435 117 E N -0.014 120.453 120.200 0.445 0.000 2.291 117 E HA 0.493 4.827 4.350 -0.026 0.000 0.276 117 E C -2.013 174.659 176.600 0.119 0.000 0.896 117 E CA -0.656 55.910 56.400 0.277 0.000 0.774 117 E CB 1.736 31.584 29.700 0.246 0.000 1.227 117 E HN 0.755 nan 8.360 nan 0.000 0.413 118 L N 4.683 125.899 121.223 -0.012 0.000 2.292 118 L HA 0.400 4.724 4.340 -0.026 0.000 0.284 118 L C -1.401 175.373 176.870 -0.160 0.000 1.065 118 L CA 0.011 54.647 54.840 -0.340 0.000 0.806 118 L CB 0.813 42.639 42.059 -0.388 0.000 1.175 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 H N 5.494 124.396 119.070 -0.281 0.000 2.646 119 H HA 0.472 5.011 4.556 -0.028 0.000 0.328 119 H C -1.057 174.130 175.328 -0.235 0.000 0.998 119 H CA -0.855 55.078 56.048 -0.191 0.000 1.225 119 H CB 1.421 31.061 29.762 -0.204 0.000 1.457 119 H HN 0.492 nan 8.280 nan 0.000 0.505 120 L N 4.630 125.877 121.223 0.039 0.000 2.264 120 L HA 0.252 4.576 4.340 -0.026 0.000 0.287 120 L C -0.444 176.434 176.870 0.012 0.000 1.039 120 L CA -0.695 54.157 54.840 0.019 0.000 0.829 120 L CB 1.163 43.275 42.059 0.087 0.000 1.211 120 L HN 0.377 nan 8.230 nan 0.000 0.427 121 V N 2.804 122.697 119.914 -0.035 0.000 2.432 121 V HA 0.300 4.404 4.120 -0.026 0.000 0.271 121 V C -0.346 175.725 176.094 -0.038 0.000 1.046 121 V CA -0.546 61.788 62.300 0.057 0.000 0.945 121 V CB 0.482 32.422 31.823 0.196 0.000 0.992 121 V HN 0.609 nan 8.190 nan 0.000 0.471 122 H N 3.543 122.702 119.070 0.150 0.000 2.690 122 H HA 0.655 5.197 4.556 -0.024 0.000 0.368 122 H C -0.663 174.897 175.328 0.386 0.000 1.150 122 H CA -0.686 55.478 56.048 0.193 0.000 1.174 122 H CB 1.640 31.457 29.762 0.092 0.000 1.684 122 H HN 0.794 nan 8.280 nan 0.000 0.538 123 W N 1.237 122.782 121.300 0.407 0.000 2.736 123 W HA 0.416 5.060 4.660 -0.027 0.000 0.335 123 W C -0.708 175.879 176.519 0.113 0.000 1.059 123 W CA -0.933 56.595 57.345 0.304 0.000 1.226 123 W CB 0.955 30.563 29.460 0.246 0.000 1.416 123 W HN 0.454 nan 8.180 nan 0.000 0.505 124 N N 3.423 122.164 118.700 0.068 0.000 2.429 124 N HA -0.035 4.689 4.740 -0.026 0.000 0.271 124 N C 0.750 176.146 175.510 -0.190 0.000 1.272 124 N CA 0.702 53.408 53.050 -0.573 0.000 0.921 124 N CB 0.815 39.026 38.487 -0.460 0.000 1.128 124 N HN 0.551 nan 8.380 nan 0.000 0.481 128 Y N 0.664 121.025 120.300 0.102 0.000 2.466 128 Y HA 0.321 4.855 4.550 -0.027 0.000 0.272 128 Y C 1.669 177.639 175.900 0.117 0.000 1.169 128 Y CA 0.739 58.897 58.100 0.096 0.000 1.285 128 Y CB 0.913 39.406 38.460 0.056 0.000 1.078 128 Y HN 0.404 nan 8.280 nan 0.000 0.523 129 G N 0.707 109.703 108.800 0.327 0.000 2.779 129 G HA2 -0.368 3.576 3.960 -0.026 0.000 0.230 129 G HA3 -0.368 3.576 3.960 -0.026 0.000 0.230 129 G C -0.010 174.973 174.900 0.139 0.000 1.243 129 G CA 0.793 46.042 45.100 0.249 0.000 0.769 129 G HN 0.533 nan 8.290 nan 0.000 0.516 130 D N -2.206 118.078 120.400 -0.193 0.000 2.615 130 D HA 0.574 5.199 4.640 -0.026 0.000 0.267 130 D C 0.566 176.309 176.300 -0.927 0.000 1.236 130 D CA -0.318 53.261 54.000 -0.701 0.000 0.839 130 D CB 0.046 40.676 40.800 -0.284 0.000 1.380 130 D HN 0.213 nan 8.370 nan 0.000 0.433 131 F N 0.799 120.005 119.950 -1.241 0.000 2.134 131 F HA 0.086 4.601 4.527 -0.020 0.000 0.299 131 F C 2.179 177.756 175.800 -0.371 0.000 1.097 131 F CA 2.284 59.768 58.000 -0.860 0.000 1.264 131 F CB -0.277 38.311 39.000 -0.687 0.000 1.001 131 F HN 0.532 nan 8.300 nan 0.000 0.479 132 G N -0.329 108.397 108.800 -0.124 0.000 2.432 132 G HA2 -0.259 3.685 3.960 -0.026 0.000 0.219 132 G HA3 -0.259 3.685 3.960 -0.026 0.000 0.219 132 G C 1.612 176.404 174.900 -0.180 0.000 1.135 132 G CA 0.826 45.866 45.100 -0.100 0.000 0.767 132 G HN 0.225 nan 8.290 nan 0.000 0.550 133 K N 0.662 120.949 120.400 -0.188 0.000 2.076 133 K HA 0.317 4.621 4.320 -0.026 0.000 0.204 133 K C 2.794 179.229 176.600 -0.275 0.000 1.051 133 K CA 0.944 57.134 56.287 -0.162 0.000 0.949 133 K CB -0.532 31.934 32.500 -0.057 0.000 0.726 133 K HN 0.169 nan 8.250 nan 0.000 0.443 134 A N 0.700 123.358 122.820 -0.269 0.000 1.948 134 A HA -0.152 4.152 4.320 -0.026 0.000 0.220 134 A C 1.983 179.331 177.584 -0.394 0.000 1.177 134 A CA 1.990 53.850 52.037 -0.295 0.000 0.636 134 A CB -0.997 17.972 19.000 -0.051 0.000 0.815 134 A HN 0.189 nan 8.150 nan 0.000 0.449 135 V N -2.813 116.838 119.914 -0.439 0.000 3.541 135 V HA -0.034 4.070 4.120 -0.026 0.000 0.272 135 V C 1.153 177.105 176.094 -0.236 0.000 1.215 135 V CA 1.598 63.691 62.300 -0.345 0.000 1.176 135 V CB -0.997 30.616 31.823 -0.350 0.000 0.854 135 V HN 0.624 nan 8.190 nan 0.000 0.496 136 Q N -0.056 119.585 119.800 -0.266 0.000 2.219 136 Q HA 0.302 4.626 4.340 -0.026 0.000 0.209 136 Q C -0.180 175.677 176.000 -0.239 0.000 0.854 136 Q CA -0.061 55.618 55.803 -0.206 0.000 0.960 136 Q CB 0.619 29.252 28.738 -0.176 0.000 1.116 136 Q HN 0.659 nan 8.270 nan 0.000 0.500 137 Q N 0.442 120.050 119.800 -0.321 0.000 2.365 137 Q HA 0.237 4.562 4.340 -0.026 0.000 0.269 137 Q C -2.048 173.860 176.000 -0.153 0.000 1.061 137 Q CA -2.094 53.521 55.803 -0.314 0.000 0.816 137 Q CB 1.602 29.909 28.738 -0.717 0.000 1.325 137 Q HN -0.090 nan 8.270 nan 0.000 0.446 138 P HA -0.121 nan 4.420 nan 0.000 0.226 138 P C 0.047 177.364 177.300 0.030 0.000 1.153 138 P CA 1.228 64.323 63.100 -0.008 0.000 0.777 138 P CB 0.405 32.113 31.700 0.014 0.000 0.794 139 D N -1.584 118.860 120.400 0.074 0.000 2.720 139 D HA 0.149 4.774 4.640 -0.026 0.000 0.285 139 D C 1.457 177.928 176.300 0.284 0.000 1.359 139 D CA -0.544 53.556 54.000 0.166 0.000 0.818 139 D CB -0.829 40.088 40.800 0.195 0.000 1.108 139 D HN -0.008 nan 8.370 nan 0.000 0.474 140 G N 0.213 109.100 108.800 0.144 0.000 2.430 140 G HA2 0.137 4.081 3.960 -0.026 0.000 0.216 140 G HA3 0.137 4.081 3.960 -0.026 0.000 0.216 140 G C 0.637 175.710 174.900 0.289 0.000 1.146 140 G CA 0.297 45.498 45.100 0.168 0.000 0.793 140 G HN 0.290 nan 8.290 nan 0.000 0.537 141 L N -0.181 121.162 121.223 0.199 0.000 2.341 141 L HA 0.758 5.082 4.340 -0.026 0.000 0.267 141 L C -0.601 176.261 176.870 -0.013 0.000 1.009 141 L CA -1.135 53.814 54.840 0.180 0.000 0.819 141 L CB 2.440 44.506 42.059 0.012 0.000 1.323 141 L HN 0.029 nan 8.230 nan 0.000 0.425 142 A N 1.950 124.692 122.820 -0.130 0.000 2.375 142 A HA 0.739 5.043 4.320 -0.026 0.000 0.295 142 A C -1.185 176.224 177.584 -0.293 0.000 1.066 142 A CA -0.427 51.343 52.037 -0.444 0.000 0.722 142 A CB 1.597 20.064 19.000 -0.888 0.000 1.206 142 A HN 0.339 nan 8.150 nan 0.000 0.435 143 V N 3.296 122.903 119.914 -0.513 0.000 2.409 143 V HA 0.386 4.490 4.120 -0.026 0.000 0.291 143 V C -0.591 175.322 176.094 -0.302 0.000 1.020 143 V CA -0.527 61.495 62.300 -0.463 0.000 0.848 143 V CB 1.433 32.649 31.823 -1.011 0.000 0.990 143 V HN 0.806 nan 8.190 nan 0.000 0.430 144 L N 5.016 126.200 121.223 -0.064 0.000 2.260 144 L HA 0.755 5.080 4.340 -0.026 0.000 0.289 144 L C 0.644 177.569 176.870 0.092 0.000 1.057 144 L CA 0.485 55.319 54.840 -0.010 0.000 0.811 144 L CB 0.789 42.860 42.059 0.020 0.000 1.184 144 L HN 0.732 nan 8.230 nan 0.000 0.429 145 G N 6.210 115.091 108.800 0.135 0.000 2.356 145 G HA2 0.648 4.592 3.960 -0.026 0.000 0.322 145 G HA3 0.648 4.592 3.960 -0.026 0.000 0.322 145 G C -0.926 173.925 174.900 -0.083 0.000 1.125 145 G CA -0.418 44.784 45.100 0.169 0.000 0.885 145 G HN 0.567 nan 8.290 nan 0.000 0.467 146 I N 1.350 121.850 120.570 -0.117 0.000 2.499 146 I HA 0.321 4.475 4.170 -0.026 0.000 0.288 146 I C -0.872 175.146 176.117 -0.166 0.000 1.048 146 I CA -0.672 60.532 61.300 -0.159 0.000 1.062 146 I CB 2.179 40.151 38.000 -0.048 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.750 125.668 119.950 -0.053 0.000 2.389 147 F HA 0.411 4.922 4.527 -0.027 0.000 0.337 147 F C -0.067 175.666 175.800 -0.111 0.000 1.112 147 F CA -0.407 57.478 58.000 -0.191 0.000 1.192 147 F CB 0.693 39.237 39.000 -0.760 0.000 1.185 147 F HN 0.149 nan 8.300 nan 0.000 0.552 148 L N 3.274 124.632 121.223 0.225 0.000 2.333 148 L HA 0.418 4.743 4.340 -0.026 0.000 0.280 148 L C -0.226 176.785 176.870 0.235 0.000 1.004 148 L CA -0.493 54.471 54.840 0.207 0.000 0.820 148 L CB 1.552 43.759 42.059 0.246 0.000 1.247 148 L HN 0.507 nan 8.230 nan 0.000 0.416 149 K N 2.222 122.740 120.400 0.198 0.000 2.203 149 K HA 0.686 4.990 4.320 -0.026 0.000 0.251 149 K C -1.150 175.521 176.600 0.118 0.000 0.944 149 K CA -0.720 55.703 56.287 0.227 0.000 0.829 149 K CB 1.828 34.468 32.500 0.233 0.000 1.125 149 K HN 0.316 nan 8.250 nan 0.000 0.430 150 V N 3.199 123.165 119.914 0.085 0.000 2.498 150 V HA 0.476 4.580 4.120 -0.026 0.000 0.279 150 V C 0.820 176.933 176.094 0.032 0.000 1.048 150 V CA 0.564 62.885 62.300 0.035 0.000 0.967 150 V CB 0.672 32.505 31.823 0.016 0.000 0.988 150 V HN 1.113 nan 8.190 nan 0.000 0.473 151 G N 3.657 112.468 108.800 0.019 0.000 2.927 151 G HA2 0.274 4.218 3.960 -0.026 0.000 0.111 151 G HA3 0.274 4.218 3.960 -0.026 0.000 0.111 151 G C -0.158 174.748 174.900 0.010 0.000 1.198 151 G CA 0.283 45.394 45.100 0.018 0.000 1.382 151 G HN 0.848 nan 8.290 nan 0.000 0.663 152 S N 0.467 116.176 115.700 0.015 0.000 2.617 152 S HA 0.712 5.166 4.470 -0.026 0.000 0.269 152 S C 0.565 175.171 174.600 0.011 0.000 1.292 152 S CA 0.479 58.686 58.200 0.011 0.000 1.010 152 S CB 1.393 64.601 63.200 0.014 0.000 0.944 152 S HN 1.839 nan 8.310 nan 0.000 0.536 153 A N 1.132 123.956 122.820 0.007 0.000 2.466 153 A HA 0.440 4.745 4.320 -0.026 0.000 0.238 153 A C 0.268 177.868 177.584 0.027 0.000 1.074 153 A CA -0.269 51.773 52.037 0.009 0.000 0.774 153 A CB -0.146 18.859 19.000 0.007 0.000 1.015 153 A HN 0.781 nan 8.150 nan 0.000 0.498 154 K N 2.712 123.136 120.400 0.039 0.000 2.334 154 K HA 0.461 4.766 4.320 -0.026 0.000 0.265 154 K C -2.296 174.353 176.600 0.081 0.000 1.039 154 K CA -2.216 54.110 56.287 0.065 0.000 0.920 154 K CB 1.116 33.670 32.500 0.090 0.000 1.160 154 K HN 0.281 nan 8.250 nan 0.000 0.451 155 P HA -0.180 nan 4.420 nan 0.000 0.215 155 P C 0.932 178.302 177.300 0.117 0.000 1.163 155 P CA 1.556 64.701 63.100 0.076 0.000 0.894 155 P CB 0.195 31.929 31.700 0.055 0.000 0.791 156 G N -0.973 107.904 108.800 0.129 0.000 2.535 156 G HA2 -0.208 3.736 3.960 -0.026 0.000 0.218 156 G HA3 -0.208 3.736 3.960 -0.026 0.000 0.218 156 G C 1.327 176.442 174.900 0.357 0.000 1.122 156 G CA 0.279 45.492 45.100 0.188 0.000 0.769 156 G HN 0.248 nan 8.290 nan 0.000 0.549 157 L N -0.417 120.984 121.223 0.297 0.000 2.477 157 L HA 0.296 4.620 4.340 -0.026 0.000 0.220 157 L C 2.519 179.546 176.870 0.262 0.000 1.106 157 L CA 0.948 55.990 54.840 0.336 0.000 0.851 157 L CB 0.050 42.259 42.059 0.249 0.000 0.994 157 L HN 0.176 nan 8.230 nan 0.000 0.462 158 Q N 0.445 120.366 119.800 0.201 0.000 2.135 158 Q HA -0.285 4.039 4.340 -0.026 0.000 0.204 158 Q C 2.215 178.315 176.000 0.168 0.000 0.981 158 Q CA 2.010 57.898 55.803 0.142 0.000 0.856 158 Q CB -0.216 28.584 28.738 0.103 0.000 0.902 158 Q HN 0.510 nan 8.270 nan 0.000 0.425 159 K N -1.113 119.451 120.400 0.274 0.000 2.147 159 K HA -0.097 4.207 4.320 -0.026 0.000 0.205 159 K C 1.684 178.462 176.600 0.296 0.000 1.049 159 K CA 1.288 57.769 56.287 0.323 0.000 0.936 159 K CB 0.089 32.875 32.500 0.476 0.000 0.722 159 K HN 0.145 nan 8.250 nan 0.000 0.446 160 V N 0.413 120.449 119.914 0.203 0.000 2.379 160 V HA -0.192 3.912 4.120 -0.026 0.000 0.245 160 V C 2.253 178.238 176.094 -0.182 0.000 1.044 160 V CA 1.273 63.512 62.300 -0.101 0.000 1.036 160 V CB -0.104 31.709 31.823 -0.017 0.000 0.664 160 V HN 0.120 nan 8.190 nan 0.000 0.453 161 V N 0.401 120.293 119.914 -0.036 0.000 2.287 161 V HA -0.272 3.832 4.120 -0.026 0.000 0.248 161 V C 2.330 178.368 176.094 -0.094 0.000 1.053 161 V CA 2.248 64.511 62.300 -0.063 0.000 1.027 161 V CB -0.717 31.106 31.823 -0.000 0.000 0.646 161 V HN 0.552 nan 8.190 nan 0.000 0.447 162 D N 0.143 120.523 120.400 -0.034 0.000 2.144 162 D HA -0.120 4.504 4.640 -0.026 0.000 0.199 162 D C 1.956 178.220 176.300 -0.061 0.000 0.984 162 D CA 1.375 55.359 54.000 -0.026 0.000 0.834 162 D CB -0.169 40.648 40.800 0.028 0.000 0.955 162 D HN 0.402 nan 8.370 nan 0.000 0.465 163 V N 1.029 120.888 119.914 -0.092 0.000 3.461 163 V HA -0.043 4.061 4.120 -0.026 0.000 0.267 163 V C 2.430 178.381 176.094 -0.239 0.000 1.186 163 V CA 0.304 62.525 62.300 -0.132 0.000 1.154 163 V CB -0.372 31.384 31.823 -0.112 0.000 0.802 163 V HN 0.179 nan 8.190 nan 0.000 0.474 164 L N -0.047 120.988 121.223 -0.313 0.000 2.187 164 L HA -0.207 4.117 4.340 -0.026 0.000 0.213 164 L C 2.245 178.974 176.870 -0.236 0.000 1.100 164 L CA 1.378 55.992 54.840 -0.378 0.000 0.765 164 L CB -0.590 41.207 42.059 -0.436 0.000 0.904 164 L HN 0.331 nan 8.230 nan 0.000 0.437 165 D N -0.411 119.891 120.400 -0.162 0.000 2.178 165 D HA -0.136 4.489 4.640 -0.026 0.000 0.201 165 D C 2.274 178.516 176.300 -0.097 0.000 0.980 165 D CA 1.568 55.503 54.000 -0.109 0.000 0.842 165 D CB 0.066 40.820 40.800 -0.078 0.000 0.948 165 D HN 0.355 nan 8.370 nan 0.000 0.472 166 S N -0.158 115.478 115.700 -0.107 0.000 2.593 166 S HA 0.002 4.456 4.470 -0.026 0.000 0.217 166 S C 1.401 175.943 174.600 -0.097 0.000 0.966 166 S CA -0.226 57.922 58.200 -0.086 0.000 0.914 166 S CB -0.427 62.732 63.200 -0.069 0.000 0.776 166 S HN 0.446 nan 8.310 nan 0.000 0.523 167 I N -2.481 118.010 120.570 -0.132 0.000 3.176 167 I HA 0.499 4.654 4.170 -0.026 0.000 0.339 167 I C 1.039 177.089 176.117 -0.111 0.000 1.505 167 I CA -0.751 60.473 61.300 -0.126 0.000 0.969 167 I CB 0.442 38.340 38.000 -0.170 0.000 1.636 167 I HN -0.059 nan 8.210 nan 0.000 0.523 168 K N 1.781 122.127 120.400 -0.090 0.000 2.103 168 K HA -0.066 4.238 4.320 -0.026 0.000 0.207 168 K C 0.717 177.294 176.600 -0.038 0.000 1.048 168 K CA 1.937 58.183 56.287 -0.068 0.000 0.930 168 K CB 0.079 32.547 32.500 -0.054 0.000 0.716 168 K HN 0.703 nan 8.250 nan 0.000 0.444 169 T N -1.463 113.073 114.554 -0.030 0.000 2.940 169 T HA 0.233 4.567 4.350 -0.026 0.000 0.288 169 T C -0.633 174.063 174.700 -0.007 0.000 1.033 169 T CA -1.095 61.000 62.100 -0.009 0.000 1.033 169 T CB 1.883 70.747 68.868 -0.007 0.000 1.079 169 T HN 0.061 nan 8.240 nan 0.000 0.496 170 K N 0.370 120.776 120.400 0.011 0.000 2.511 170 K HA 0.206 4.511 4.320 -0.026 0.000 0.277 170 K C 1.443 178.033 176.600 -0.018 0.000 1.025 170 K CA 1.543 57.833 56.287 0.005 0.000 1.112 170 K CB -0.753 31.753 32.500 0.010 0.000 0.859 170 K HN 1.127 nan 8.250 nan 0.000 0.485 171 G N 3.295 112.079 108.800 -0.025 0.000 2.258 171 G HA2 -0.255 3.689 3.960 -0.026 0.000 0.233 171 G HA3 -0.255 3.689 3.960 -0.026 0.000 0.233 171 G C -0.178 174.701 174.900 -0.034 0.000 1.006 171 G CA 0.052 45.133 45.100 -0.031 0.000 0.620 171 G HN 0.597 nan 8.290 nan 0.000 0.511 172 K N 1.329 121.707 120.400 -0.037 0.000 2.237 172 K HA 0.552 4.856 4.320 -0.026 0.000 0.270 172 K C 0.348 176.915 176.600 -0.056 0.000 1.015 172 K CA 0.617 56.877 56.287 -0.045 0.000 0.949 172 K CB 1.269 33.740 32.500 -0.048 0.000 0.976 172 K HN 0.599 nan 8.250 nan 0.000 0.472 173 S N -0.081 115.585 115.700 -0.057 0.000 2.618 173 S HA 0.818 5.272 4.470 -0.026 0.000 0.277 173 S C -1.398 173.166 174.600 -0.060 0.000 1.138 173 S CA -1.022 57.138 58.200 -0.066 0.000 0.844 173 S CB 2.132 65.300 63.200 -0.054 0.000 1.127 173 S HN 0.651 nan 8.310 nan 0.000 0.474 174 A N 0.986 123.768 122.820 -0.063 0.000 2.515 174 A HA 0.688 4.993 4.320 -0.026 0.000 0.298 174 A C -1.345 176.244 177.584 0.008 0.000 1.059 174 A CA -0.835 51.182 52.037 -0.032 0.000 0.698 174 A CB 0.953 19.927 19.000 -0.044 0.000 1.289 174 A HN 0.806 nan 8.150 nan 0.000 0.404 175 D N 0.688 121.104 120.400 0.027 0.000 2.458 175 D HA 0.260 4.884 4.640 -0.026 0.000 0.243 175 D C -1.178 175.203 176.300 0.136 0.000 1.146 175 D CA 1.282 55.308 54.000 0.044 0.000 0.877 175 D CB 0.580 41.390 40.800 0.016 0.000 1.176 175 D HN 0.314 nan 8.370 nan 0.000 0.461 176 F N 2.144 122.038 119.950 -0.094 0.000 2.769 176 F HA 0.102 4.619 4.527 -0.017 0.000 0.358 176 F C -0.022 175.728 175.800 -0.083 0.000 1.285 176 F CA -0.631 57.310 58.000 -0.097 0.000 1.199 176 F CB 0.509 39.414 39.000 -0.158 0.000 1.558 176 F HN 0.083 nan 8.300 nan 0.000 0.583 177 T N -0.886 113.523 114.554 -0.242 0.000 2.902 177 T HA 0.346 4.680 4.350 -0.026 0.000 0.280 177 T C 0.374 174.922 174.700 -0.253 0.000 0.992 177 T CA -0.393 61.585 62.100 -0.204 0.000 1.015 177 T CB 1.174 69.977 68.868 -0.107 0.000 1.044 177 T HN 0.482 nan 8.240 nan 0.000 0.520 178 N N -1.210 117.405 118.700 -0.142 0.000 2.725 178 N HA -0.182 4.543 4.740 -0.026 0.000 0.249 178 N C -1.046 174.410 175.510 -0.090 0.000 1.103 178 N CA 0.546 53.539 53.050 -0.095 0.000 0.707 178 N CB -1.791 36.644 38.487 -0.086 0.000 1.043 178 N HN 0.650 nan 8.380 nan 0.000 0.553 179 F N 1.289 121.111 119.950 -0.214 0.000 2.404 179 F HA 0.359 4.875 4.527 -0.019 0.000 0.345 179 F C 0.218 176.102 175.800 0.140 0.000 1.110 179 F CA -1.076 56.873 58.000 -0.085 0.000 1.130 179 F CB 0.818 39.773 39.000 -0.074 0.000 1.129 179 F HN -0.046 nan 8.300 nan 0.000 0.500 180 D N 8.417 128.391 120.400 -0.710 0.000 2.359 180 D HA 0.254 4.878 4.640 -0.026 0.000 0.230 180 D C -1.773 174.233 176.300 -0.490 0.000 1.118 180 D CA -2.357 51.414 54.000 -0.380 0.000 0.844 180 D CB 1.666 42.309 40.800 -0.261 0.000 1.059 180 D HN 0.318 nan 8.370 nan 0.000 0.493 181 P HA -0.016 nan 4.420 nan 0.000 0.237 181 P C 0.941 178.301 177.300 0.099 0.000 1.178 181 P CA 0.222 63.391 63.100 0.114 0.000 0.766 181 P CB 0.444 32.176 31.700 0.054 0.000 0.876 182 R N -0.176 120.377 120.500 0.088 0.000 2.237 182 R HA 0.021 4.346 4.340 -0.026 0.000 0.219 182 R C 2.381 178.700 176.300 0.030 0.000 1.080 182 R CA 1.140 57.297 56.100 0.095 0.000 0.995 182 R CB -0.796 29.541 30.300 0.062 0.000 0.875 182 R HN 0.232 nan 8.270 nan 0.000 0.462 183 G N 0.259 109.050 108.800 -0.014 0.000 2.744 183 G HA2 -0.082 3.863 3.960 -0.026 0.000 0.211 183 G HA3 -0.082 3.863 3.960 -0.026 0.000 0.211 183 G C 1.150 176.094 174.900 0.072 0.000 1.143 183 G CA 0.048 45.155 45.100 0.012 0.000 0.788 183 G HN 0.166 nan 8.290 nan 0.000 0.534 184 L N 0.098 121.370 121.223 0.082 0.000 2.640 184 L HA 0.386 4.711 4.340 -0.026 0.000 0.230 184 L C 0.427 177.326 176.870 0.049 0.000 1.123 184 L CA -0.176 54.717 54.840 0.087 0.000 0.900 184 L CB 0.111 42.190 42.059 0.033 0.000 1.146 184 L HN 0.058 nan 8.230 nan 0.000 0.484 185 L N 1.827 123.073 121.223 0.039 0.000 2.334 185 L HA 0.353 4.677 4.340 -0.026 0.000 0.277 185 L C -1.736 175.140 176.870 0.010 0.000 1.075 185 L CA -1.774 53.076 54.840 0.016 0.000 0.804 185 L CB 0.823 42.881 42.059 -0.002 0.000 1.174 185 L HN -0.126 nan 8.230 nan 0.000 0.438 186 P HA 0.040 nan 4.420 nan 0.000 0.277 186 P C 0.181 177.472 177.300 -0.016 0.000 1.276 186 P CA -0.402 62.697 63.100 -0.002 0.000 0.788 186 P CB 1.007 32.703 31.700 -0.007 0.000 1.114 187 E N -0.285 119.904 120.200 -0.019 0.000 2.047 187 E HA -0.073 4.261 4.350 -0.026 0.000 0.191 187 E C 0.588 177.165 176.600 -0.039 0.000 0.987 187 E CA 0.638 57.023 56.400 -0.026 0.000 0.799 187 E CB -0.006 29.680 29.700 -0.023 0.000 0.752 187 E HN 0.373 nan 8.360 nan 0.000 0.449 188 S N -0.589 115.080 115.700 -0.051 0.000 2.578 188 S HA 0.302 4.757 4.470 -0.026 0.000 0.283 188 S C 0.349 174.913 174.600 -0.060 0.000 1.195 188 S CA -0.695 57.465 58.200 -0.066 0.000 1.050 188 S CB 1.074 64.211 63.200 -0.104 0.000 1.012 188 S HN 0.293 nan 8.310 nan 0.000 0.511 189 L N 2.526 123.724 121.223 -0.042 0.000 2.818 189 L HA 0.323 4.647 4.340 -0.026 0.000 0.243 189 L C -0.340 176.575 176.870 0.076 0.000 1.185 189 L CA -0.282 54.557 54.840 -0.002 0.000 0.988 189 L CB -0.029 42.026 42.059 -0.006 0.000 1.292 189 L HN 0.530 nan 8.230 nan 0.000 0.519 190 D N 1.146 121.520 120.400 -0.044 0.000 2.443 190 D HA 0.236 4.860 4.640 -0.026 0.000 0.239 190 D C -0.404 175.857 176.300 -0.064 0.000 1.136 190 D CA 0.708 54.639 54.000 -0.114 0.000 0.879 190 D CB 0.623 41.169 40.800 -0.424 0.000 1.195 190 D HN 0.134 nan 8.370 nan 0.000 0.443 191 Y N -1.380 118.883 120.300 -0.063 0.000 2.655 191 Y HA 0.652 5.186 4.550 -0.026 0.000 0.336 191 Y C -1.445 174.442 175.900 -0.023 0.000 1.154 191 Y CA -1.452 56.603 58.100 -0.075 0.000 1.055 191 Y CB 1.115 39.572 38.460 -0.005 0.000 1.295 191 Y HN 0.228 nan 8.280 nan 0.000 0.465 192 W N 0.741 122.290 121.300 0.415 0.000 2.689 192 W HA 0.631 5.274 4.660 -0.027 0.000 0.340 192 W C -0.802 175.956 176.519 0.397 0.000 1.060 192 W CA -0.747 56.770 57.345 0.288 0.000 1.218 192 W CB 2.348 31.956 29.460 0.247 0.000 1.410 192 W HN 0.712 nan 8.180 nan 0.000 0.528 193 T N 2.466 117.359 114.554 0.565 0.000 2.909 193 T HA 0.680 5.014 4.350 -0.026 0.000 0.299 193 T C -1.697 173.259 174.700 0.427 0.000 1.073 193 T CA -0.208 62.157 62.100 0.441 0.000 0.999 193 T CB 1.424 70.506 68.868 0.357 0.000 1.098 193 T HN 0.327 nan 8.240 nan 0.000 0.477 194 Y N 1.867 122.304 120.300 0.229 0.000 2.641 194 Y HA 0.759 5.293 4.550 -0.027 0.000 0.333 194 Y C -3.302 172.731 175.900 0.223 0.000 1.174 194 Y CA -2.445 55.768 58.100 0.188 0.000 1.057 194 Y CB 0.754 39.308 38.460 0.157 0.000 1.322 194 Y HN 0.406 nan 8.280 nan 0.000 0.457 195 P HA 0.537 nan 4.420 nan 0.000 0.292 195 P C -0.508 176.877 177.300 0.141 0.000 1.287 195 P CA 0.316 63.452 63.100 0.060 0.000 0.800 195 P CB 2.000 33.765 31.700 0.109 0.000 0.945 196 G N 1.688 110.570 108.800 0.136 0.000 3.039 196 G HA2 0.657 4.601 3.960 -0.026 0.000 0.202 196 G HA3 0.657 4.601 3.960 -0.026 0.000 0.202 196 G C -0.914 174.165 174.900 0.298 0.000 1.151 196 G CA -0.336 44.961 45.100 0.328 0.000 0.836 196 G HN 0.654 nan 8.290 nan 0.000 0.598 197 S N -1.543 114.416 115.700 0.430 0.000 2.720 197 S HA 0.728 5.182 4.470 -0.026 0.000 0.287 197 S C -0.645 174.189 174.600 0.390 0.000 1.168 197 S CA -0.758 57.617 58.200 0.292 0.000 0.832 197 S CB 1.011 64.326 63.200 0.191 0.000 1.166 197 S HN 0.591 nan 8.310 nan 0.000 0.493 198 L N 1.396 122.746 121.223 0.211 0.000 2.452 198 L HA 0.312 4.636 4.340 -0.026 0.000 0.267 198 L C 1.672 178.682 176.870 0.234 0.000 1.188 198 L CA 0.007 54.979 54.840 0.220 0.000 0.821 198 L CB 0.863 42.972 42.059 0.084 0.000 1.102 198 L HN 1.093 nan 8.230 nan 0.000 0.470 199 T N -3.646 111.089 114.554 0.302 0.000 3.086 199 T HA 0.085 4.419 4.350 -0.026 0.000 0.250 199 T C 0.477 175.296 174.700 0.197 0.000 1.074 199 T CA 0.093 62.347 62.100 0.256 0.000 0.988 199 T CB -0.322 68.706 68.868 0.267 0.000 0.988 199 T HN 0.726 nan 8.240 nan 0.000 0.530 200 T N -1.227 113.287 114.554 -0.068 0.000 2.906 200 T HA 0.642 4.976 4.350 -0.026 0.000 0.295 200 T C -3.396 170.704 174.700 -1.000 0.000 1.075 200 T CA -2.431 59.267 62.100 -0.671 0.000 1.005 200 T CB 1.758 70.304 68.868 -0.538 0.000 1.136 200 T HN -0.246 nan 8.240 nan 0.000 0.498 201 P HA 0.135 nan 4.420 nan 0.000 0.266 201 P C -1.572 175.115 177.300 -1.022 0.000 1.193 201 P CA -1.037 61.005 63.100 -1.763 0.000 0.770 201 P CB 0.114 30.128 31.700 -2.811 0.000 0.836 202 P HA 0.033 nan 4.420 nan 0.000 0.247 202 P C 0.132 177.206 177.300 -0.376 0.000 1.225 202 P CA 0.367 63.099 63.100 -0.613 0.000 0.768 202 P CB -0.102 31.491 31.700 -0.179 0.000 1.020 203 L N -2.787 118.228 121.223 -0.346 0.000 3.717 203 L HA -0.205 4.120 4.340 -0.026 0.000 0.414 203 L C -0.123 176.727 176.870 -0.033 0.000 1.228 203 L CA -0.164 54.591 54.840 -0.143 0.000 0.918 203 L CB -2.019 39.977 42.059 -0.105 0.000 1.865 203 L HN 0.020 nan 8.230 nan 0.000 0.922 204 L N 1.238 122.438 121.223 -0.039 0.000 2.513 204 L HA 0.024 4.348 4.340 -0.026 0.000 0.272 204 L C 1.380 178.259 176.870 0.015 0.000 1.187 204 L CA 0.571 55.402 54.840 -0.015 0.000 0.895 204 L CB 0.156 42.189 42.059 -0.043 0.000 1.147 204 L HN 0.144 nan 8.230 nan 0.000 0.483 205 E N 3.373 123.588 120.200 0.025 0.000 1.852 205 E HA 0.093 4.427 4.350 -0.026 0.000 0.276 205 E C -0.074 176.536 176.600 0.017 0.000 1.163 205 E CA -0.054 56.375 56.400 0.048 0.000 1.117 205 E CB -0.027 29.707 29.700 0.057 0.000 1.124 205 E HN 0.595 nan 8.360 nan 0.000 0.458 206 C N 1.555 120.853 119.300 -0.003 0.000 3.365 206 C HA 0.205 4.649 4.460 -0.026 0.000 0.266 206 C C 0.299 175.260 174.990 -0.048 0.000 1.631 206 C CA -0.500 58.496 59.018 -0.036 0.000 1.789 206 C CB -0.213 27.477 27.740 -0.084 0.000 3.088 206 C HN 0.297 nan 8.230 nan 0.000 0.547 207 V N 1.212 121.087 119.914 -0.065 0.000 2.459 207 V HA 0.452 4.556 4.120 -0.026 0.000 0.295 207 V C 0.106 176.055 176.094 -0.242 0.000 1.029 207 V CA 0.104 62.278 62.300 -0.211 0.000 0.874 207 V CB 1.744 33.316 31.823 -0.418 0.000 0.985 207 V HN 0.306 nan 8.190 nan 0.000 0.438 208 T N 4.317 118.688 114.554 -0.305 0.000 2.738 208 T HA 0.317 4.651 4.350 -0.026 0.000 0.298 208 T C -0.572 173.894 174.700 -0.391 0.000 0.962 208 T CA -0.040 61.903 62.100 -0.261 0.000 0.972 208 T CB 0.089 68.823 68.868 -0.223 0.000 0.928 208 T HN 0.574 nan 8.240 nan 0.000 0.474 209 W N 3.851 124.929 121.300 -0.370 0.000 2.287 209 W HA 0.537 5.179 4.660 -0.030 0.000 0.313 209 W C 0.059 176.454 176.519 -0.207 0.000 1.267 209 W CA -0.759 56.375 57.345 -0.352 0.000 1.201 209 W CB 0.521 29.612 29.460 -0.615 0.000 1.196 209 W HN 0.450 nan 8.180 nan 0.000 0.536 210 I N 5.049 125.658 120.570 0.066 0.000 2.466 210 I HA 0.188 4.343 4.170 -0.026 0.000 0.279 210 I C -0.770 175.415 176.117 0.113 0.000 1.033 210 I CA -0.888 60.420 61.300 0.013 0.000 1.123 210 I CB 0.675 38.507 38.000 -0.280 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.721 126.783 119.914 0.247 0.000 2.370 211 V HA 0.360 4.464 4.120 -0.026 0.000 0.279 211 V C 0.398 176.646 176.094 0.257 0.000 1.029 211 V CA -0.591 61.823 62.300 0.189 0.000 0.870 211 V CB 1.645 33.572 31.823 0.173 0.000 0.984 211 V HN 0.490 nan 8.190 nan 0.000 0.451 212 L N 4.517 125.796 121.223 0.093 0.000 2.367 212 L HA 0.282 4.606 4.340 -0.026 0.000 0.275 212 L C 1.670 178.596 176.870 0.093 0.000 1.129 212 L CA -0.079 54.799 54.840 0.063 0.000 0.839 212 L CB 0.488 42.547 42.059 -0.000 0.000 1.133 212 L HN 0.721 nan 8.230 nan 0.000 0.453 213 K N 2.559 122.867 120.400 -0.152 0.000 2.057 213 K HA -0.115 4.189 4.320 -0.026 0.000 0.207 213 K C 0.704 177.293 176.600 -0.018 0.000 1.049 213 K CA 1.124 57.236 56.287 -0.293 0.000 0.931 213 K CB 0.222 32.222 32.500 -0.834 0.000 0.714 213 K HN 0.624 nan 8.250 nan 0.000 0.440 214 E N 2.283 122.445 120.200 -0.063 0.000 2.152 214 E HA 0.148 4.482 4.350 -0.026 0.000 0.285 214 E C -2.368 174.254 176.600 0.037 0.000 1.043 214 E CA -2.503 53.886 56.400 -0.017 0.000 0.839 214 E CB 1.030 30.694 29.700 -0.060 0.000 1.069 214 E HN 0.172 nan 8.360 nan 0.000 0.399 215 P HA 0.203 nan 4.420 nan 0.000 0.278 215 P C -0.248 177.080 177.300 0.047 0.000 1.258 215 P CA -0.397 62.723 63.100 0.033 0.000 0.811 215 P CB 0.958 32.608 31.700 -0.083 0.000 1.063 216 I N -2.298 118.310 120.570 0.063 0.000 2.577 216 I HA 0.528 4.682 4.170 -0.026 0.000 0.305 216 I C -0.286 175.881 176.117 0.084 0.000 0.986 216 I CA -0.752 60.591 61.300 0.071 0.000 1.189 216 I CB 1.650 39.701 38.000 0.085 0.000 1.355 216 I HN 0.074 nan 8.210 nan 0.000 0.476 217 S N 3.730 119.472 115.700 0.071 0.000 2.525 217 S HA 0.692 5.146 4.470 -0.026 0.000 0.290 217 S C -0.247 174.383 174.600 0.050 0.000 1.152 217 S CA -0.676 57.563 58.200 0.064 0.000 1.072 217 S CB 1.747 64.977 63.200 0.050 0.000 1.027 217 S HN 0.678 nan 8.310 nan 0.000 0.500 218 V N 0.148 120.079 119.914 0.029 0.000 2.876 218 V HA 0.852 4.956 4.120 -0.026 0.000 0.312 218 V C 0.029 176.102 176.094 -0.036 0.000 1.085 218 V CA -1.129 61.164 62.300 -0.012 0.000 0.945 218 V CB 1.546 33.333 31.823 -0.060 0.000 1.017 218 V HN 0.879 nan 8.190 nan 0.000 0.428 219 S N 1.699 117.369 115.700 -0.050 0.000 2.603 219 S HA 0.266 4.720 4.470 -0.026 0.000 0.268 219 S C 1.358 175.909 174.600 -0.081 0.000 1.317 219 S CA 0.461 58.632 58.200 -0.050 0.000 1.012 219 S CB 1.266 64.443 63.200 -0.038 0.000 0.926 219 S HN 1.399 nan 8.310 nan 0.000 0.539 220 S N 0.871 116.536 115.700 -0.060 0.000 2.370 220 S HA -0.172 4.282 4.470 -0.026 0.000 0.226 220 S C 1.606 176.151 174.600 -0.092 0.000 1.033 220 S CA 1.861 60.022 58.200 -0.066 0.000 1.011 220 S CB -0.805 62.373 63.200 -0.037 0.000 0.852 220 S HN 0.813 nan 8.310 nan 0.000 0.457 221 E N 0.974 121.127 120.200 -0.079 0.000 2.110 221 E HA -0.118 4.217 4.350 -0.026 0.000 0.193 221 E C 2.388 178.913 176.600 -0.125 0.000 0.988 221 E CA 1.264 57.615 56.400 -0.081 0.000 0.804 221 E CB -0.206 29.462 29.700 -0.055 0.000 0.745 221 E HN 0.619 nan 8.360 nan 0.000 0.458 222 Q N -0.004 119.703 119.800 -0.155 0.000 2.020 222 Q HA -0.135 4.189 4.340 -0.026 0.000 0.202 222 Q C 2.454 178.179 176.000 -0.458 0.000 0.982 222 Q CA 1.938 57.601 55.803 -0.233 0.000 0.838 222 Q CB -0.234 28.383 28.738 -0.201 0.000 0.899 222 Q HN 0.413 nan 8.270 nan 0.000 0.423 223 V N -1.552 118.065 119.914 -0.495 0.000 2.626 223 V HA -0.176 3.928 4.120 -0.026 0.000 0.252 223 V C 2.063 177.908 176.094 -0.414 0.000 1.067 223 V CA 1.204 63.090 62.300 -0.689 0.000 1.081 223 V CB -0.798 30.763 31.823 -0.435 0.000 0.686 223 V HN 0.265 nan 8.190 nan 0.000 0.468 224 L N -0.117 120.968 121.223 -0.230 0.000 2.042 224 L HA -0.169 4.156 4.340 -0.026 0.000 0.210 224 L C 2.969 179.773 176.870 -0.110 0.000 1.076 224 L CA 2.182 56.949 54.840 -0.121 0.000 0.749 224 L CB -0.622 41.390 42.059 -0.078 0.000 0.893 224 L HN 0.331 nan 8.230 nan 0.000 0.432 225 K N -0.698 119.623 120.400 -0.132 0.000 2.147 225 K HA -0.167 4.137 4.320 -0.026 0.000 0.205 225 K C 2.062 178.631 176.600 -0.051 0.000 1.049 225 K CA 1.158 57.395 56.287 -0.084 0.000 0.936 225 K CB -0.206 32.246 32.500 -0.080 0.000 0.722 225 K HN 0.134 nan 8.250 nan 0.000 0.446 226 F N 1.644 121.335 119.950 -0.431 0.000 2.134 226 F HA -0.098 4.420 4.527 -0.015 0.000 0.299 226 F C 2.102 177.647 175.800 -0.425 0.000 1.097 226 F CA 1.088 58.656 58.000 -0.721 0.000 1.264 226 F CB -0.613 37.519 39.000 -1.447 0.000 1.001 226 F HN -0.049 nan 8.300 nan 0.000 0.479 227 R N 0.181 120.665 120.500 -0.025 0.000 2.328 227 R HA -0.081 4.243 4.340 -0.026 0.000 0.207 227 R C 1.500 177.859 176.300 0.099 0.000 1.056 227 R CA 0.589 56.787 56.100 0.163 0.000 1.016 227 R CB -0.238 30.148 30.300 0.142 0.000 0.872 227 R HN 0.273 nan 8.270 nan 0.000 0.471 228 K N 0.372 120.789 120.400 0.028 0.000 2.404 228 K HA 0.147 4.451 4.320 -0.026 0.000 0.194 228 K C 0.284 176.879 176.600 -0.007 0.000 1.023 228 K CA 0.063 56.353 56.287 0.004 0.000 1.094 228 K CB 0.352 32.838 32.500 -0.023 0.000 0.841 228 K HN 0.099 nan 8.250 nan 0.000 0.523 229 L N 1.037 122.266 121.223 0.010 0.000 2.466 229 L HA 0.128 4.452 4.340 -0.026 0.000 0.257 229 L C 0.121 176.975 176.870 -0.027 0.000 1.189 229 L CA -0.270 54.569 54.840 -0.002 0.000 0.813 229 L CB 0.437 42.529 42.059 0.055 0.000 1.118 229 L HN 0.096 nan 8.230 nan 0.000 0.471 230 N N -0.392 118.291 118.700 -0.028 0.000 2.314 230 N HA 0.270 4.994 4.740 -0.026 0.000 0.304 230 N C -0.020 175.500 175.510 0.017 0.000 1.073 230 N CA -0.683 52.353 53.050 -0.023 0.000 0.822 230 N CB 1.772 40.271 38.487 0.020 0.000 1.280 230 N HN 0.368 nan 8.380 nan 0.000 0.489 231 F N 0.739 120.731 119.950 0.071 0.000 2.163 231 F HA -0.061 4.432 4.527 -0.056 0.000 0.297 231 F C 1.700 177.508 175.800 0.013 0.000 1.094 231 F CA 0.421 58.454 58.000 0.053 0.000 1.290 231 F CB -0.294 38.742 39.000 0.060 0.000 1.017 231 F HN 0.504 nan 8.300 nan 0.000 0.483 232 N N 0.819 119.643 118.700 0.206 0.000 2.371 232 N HA 0.143 4.867 4.740 -0.026 0.000 0.243 232 N C 0.450 175.987 175.510 0.046 0.000 1.287 232 N CA 0.425 53.530 53.050 0.092 0.000 0.911 232 N CB 0.685 39.215 38.487 0.071 0.000 1.142 232 N HN 0.125 nan 8.380 nan 0.000 0.451 233 G N -0.713 108.094 108.800 0.011 0.000 2.547 233 G HA2 0.123 4.067 3.960 -0.026 0.000 0.291 233 G HA3 0.123 4.067 3.960 -0.026 0.000 0.291 233 G C -0.517 174.380 174.900 -0.004 0.000 1.211 233 G CA -0.609 44.489 45.100 -0.004 0.000 0.950 233 G HN 0.736 nan 8.290 nan 0.000 0.504 234 E N -0.600 119.594 120.200 -0.010 0.000 2.415 234 E HA 0.337 4.671 4.350 -0.026 0.000 0.263 234 E C 1.336 177.930 176.600 -0.010 0.000 0.995 234 E CA 1.148 57.542 56.400 -0.010 0.000 0.915 234 E CB 0.151 29.842 29.700 -0.014 0.000 0.951 234 E HN 0.913 nan 8.360 nan 0.000 0.449 235 G N 4.012 112.808 108.800 -0.007 0.000 2.317 235 G HA2 -0.280 3.664 3.960 -0.026 0.000 0.227 235 G HA3 -0.280 3.664 3.960 -0.026 0.000 0.227 235 G C 0.164 175.061 174.900 -0.005 0.000 1.042 235 G CA 0.215 45.311 45.100 -0.007 0.000 0.623 235 G HN 0.594 nan 8.290 nan 0.000 0.509 236 E N 1.711 121.908 120.200 -0.005 0.000 2.369 236 E HA 0.465 4.799 4.350 -0.026 0.000 0.255 236 E C -2.147 174.457 176.600 0.007 0.000 1.172 236 E CA -1.461 54.938 56.400 -0.003 0.000 0.932 236 E CB 0.453 30.149 29.700 -0.007 0.000 1.040 236 E HN 0.211 nan 8.360 nan 0.000 0.454 237 P HA -0.033 nan 4.420 nan 0.000 0.269 237 P C -0.956 176.365 177.300 0.034 0.000 1.209 237 P CA 0.183 63.294 63.100 0.019 0.000 0.776 237 P CB 0.446 32.156 31.700 0.016 0.000 0.876 238 E N 2.008 122.231 120.200 0.038 0.000 2.259 238 E HA 0.076 4.411 4.350 -0.026 0.000 0.281 238 E C -0.600 176.047 176.600 0.079 0.000 1.037 238 E CA -0.111 56.320 56.400 0.052 0.000 0.854 238 E CB 0.328 30.051 29.700 0.038 0.000 1.051 238 E HN 0.339 nan 8.360 nan 0.000 0.409 239 E N 4.654 124.924 120.200 0.116 0.000 2.220 239 E HA 0.217 4.552 4.350 -0.026 0.000 0.256 239 E C -0.654 176.040 176.600 0.158 0.000 0.881 239 E CA -0.502 56.011 56.400 0.187 0.000 0.766 239 E CB 1.293 31.168 29.700 0.291 0.000 1.187 239 E HN 0.505 nan 8.360 nan 0.000 0.419 240 L N 3.159 124.439 121.223 0.095 0.000 2.490 240 L HA 0.157 4.481 4.340 -0.026 0.000 0.274 240 L C 0.700 177.424 176.870 -0.244 0.000 1.201 240 L CA 0.325 55.160 54.840 -0.009 0.000 0.869 240 L CB 0.310 42.396 42.059 0.046 0.000 1.123 240 L HN 0.508 nan 8.230 nan 0.000 0.484 241 M N 6.060 125.378 119.600 -0.470 0.000 2.557 241 M HA 0.334 4.798 4.480 -0.026 0.000 0.328 241 M C -0.810 175.311 176.300 -0.299 0.000 1.423 241 M CA -0.321 54.330 55.300 -1.083 0.000 1.418 241 M CB -0.091 32.124 32.600 -0.642 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 1.057 120.828 119.914 -0.239 0.000 3.114 242 V HA 0.570 4.674 4.120 -0.026 0.000 0.308 242 V C -0.433 175.665 176.094 0.008 0.000 1.168 242 V CA -0.898 61.413 62.300 0.019 0.000 1.015 242 V CB 1.974 33.913 31.823 0.193 0.000 1.050 242 V HN 0.753 nan 8.190 nan 0.000 0.433 243 D N 2.009 122.419 120.400 0.016 0.000 2.723 243 D HA -0.151 4.473 4.640 -0.026 0.000 0.236 243 D C 0.255 176.306 176.300 -0.414 0.000 1.138 243 D CA 1.387 55.377 54.000 -0.016 0.000 0.676 243 D CB -0.967 39.824 40.800 -0.016 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.592 118.995 118.700 -0.495 0.000 3.091 244 N HA 0.074 4.798 4.740 -0.026 0.000 0.301 244 N C -0.060 175.071 175.510 -0.633 0.000 1.325 244 N CA -0.466 51.905 53.050 -1.131 0.000 1.143 244 N CB -0.550 37.535 38.487 -0.671 0.000 1.450 244 N HN 0.468 nan 8.380 nan 0.000 0.542 245 W N -0.577 120.499 121.300 -0.374 0.000 2.936 245 W HA 0.531 5.175 4.660 -0.027 0.000 0.338 245 W C -0.703 175.906 176.519 0.150 0.000 1.121 245 W CA -1.072 56.277 57.345 0.007 0.000 1.209 245 W CB 0.832 30.306 29.460 0.023 0.000 1.420 245 W HN -0.103 nan 8.180 nan 0.000 0.516 246 R N 2.921 123.666 120.500 0.408 0.000 2.368 246 R HA 0.454 4.778 4.340 -0.026 0.000 0.302 246 R C -2.319 174.149 176.300 0.279 0.000 1.002 246 R CA -1.475 54.744 56.100 0.198 0.000 0.929 246 R CB 1.318 31.726 30.300 0.180 0.000 1.073 246 R HN 0.089 nan 8.270 nan 0.000 0.464 247 P HA 0.016 nan 4.420 nan 0.000 0.269 247 P C -1.102 176.238 177.300 0.067 0.000 1.215 247 P CA -0.070 63.160 63.100 0.216 0.000 0.780 247 P CB 0.767 32.516 31.700 0.082 0.000 0.898 248 A N 2.735 125.573 122.820 0.032 0.000 2.540 248 A HA 0.109 4.413 4.320 -0.026 0.000 0.239 248 A C 0.287 177.837 177.584 -0.055 0.000 1.061 248 A CA 0.184 52.188 52.037 -0.055 0.000 0.758 248 A CB -0.335 18.623 19.000 -0.069 0.000 0.991 248 A HN 0.412 nan 8.150 nan 0.000 0.502 249 Q N 1.651 121.406 119.800 -0.075 0.000 2.204 249 Q HA 0.468 4.792 4.340 -0.026 0.000 0.254 249 Q C -2.359 173.605 176.000 -0.059 0.000 0.981 249 Q CA -1.991 53.780 55.803 -0.053 0.000 0.897 249 Q CB 0.534 29.255 28.738 -0.029 0.000 1.273 249 Q HN 0.630 nan 8.270 nan 0.000 0.464 250 P HA -0.011 nan 4.420 nan 0.000 0.267 250 P C 0.519 177.794 177.300 -0.040 0.000 1.205 250 P CA -0.164 62.910 63.100 -0.042 0.000 0.765 250 P CB 0.776 32.458 31.700 -0.030 0.000 0.828 251 L N 3.415 124.604 121.223 -0.057 0.000 2.141 251 L HA -0.125 4.199 4.340 -0.026 0.000 0.209 251 L C 1.333 178.195 176.870 -0.014 0.000 1.094 251 L CA 1.581 56.386 54.840 -0.059 0.000 0.763 251 L CB -0.786 41.223 42.059 -0.083 0.000 0.908 251 L HN 0.476 nan 8.230 nan 0.000 0.437 252 K N -0.713 119.681 120.400 -0.011 0.000 1.882 252 K HA -0.354 3.950 4.320 -0.026 0.000 0.199 252 K C 0.472 177.078 176.600 0.010 0.000 1.562 252 K CA 1.688 57.978 56.287 0.004 0.000 0.515 252 K CB -1.494 31.016 32.500 0.017 0.000 0.682 252 K HN 0.391 nan 8.250 nan 0.000 0.843 253 N N 2.556 121.270 118.700 0.023 0.000 3.331 253 N HA 0.089 4.814 4.740 -0.026 0.000 0.303 253 N C -0.507 175.028 175.510 0.042 0.000 1.326 253 N CA 0.060 53.126 53.050 0.027 0.000 1.207 253 N CB 0.202 38.705 38.487 0.026 0.000 1.477 253 N HN 0.142 nan 8.380 nan 0.000 0.541 254 R N 0.344 120.870 120.500 0.043 0.000 2.837 254 R HA 0.341 4.665 4.340 -0.026 0.000 0.271 254 R C -0.947 175.385 176.300 0.053 0.000 0.993 254 R CA -0.655 55.487 56.100 0.070 0.000 0.931 254 R CB 2.354 32.721 30.300 0.112 0.000 1.206 254 R HN 0.214 nan 8.270 nan 0.000 0.474 255 Q N 1.968 121.815 119.800 0.078 0.000 2.337 255 Q HA 0.428 4.752 4.340 -0.026 0.000 0.270 255 Q C -1.226 174.837 176.000 0.105 0.000 1.043 255 Q CA -0.643 55.198 55.803 0.064 0.000 0.794 255 Q CB 1.780 30.550 28.738 0.054 0.000 1.281 255 Q HN 0.540 nan 8.270 nan 0.000 0.446 256 I N 4.028 124.643 120.570 0.076 0.000 2.312 256 I HA 0.264 4.419 4.170 -0.026 0.000 0.291 256 I C -0.225 175.975 176.117 0.138 0.000 1.031 256 I CA -0.274 61.102 61.300 0.128 0.000 1.293 256 I CB 0.929 38.941 38.000 0.018 0.000 1.403 256 I HN 0.377 nan 8.210 nan 0.000 0.484 257 K N 5.218 125.724 120.400 0.176 0.000 2.110 257 K HA 0.792 5.096 4.320 -0.026 0.000 0.263 257 K C -0.533 176.140 176.600 0.122 0.000 0.975 257 K CA -0.665 55.684 56.287 0.104 0.000 0.895 257 K CB 1.991 34.527 32.500 0.060 0.000 1.060 257 K HN 0.649 nan 8.250 nan 0.000 0.448 258 A N 0.634 123.432 122.820 -0.036 0.000 2.350 258 A HA 0.309 4.613 4.320 -0.026 0.000 0.324 258 A C 0.463 177.800 177.584 -0.411 0.000 1.118 258 A CA -0.697 51.177 52.037 -0.272 0.000 0.783 258 A CB 1.129 19.810 19.000 -0.531 0.000 1.236 258 A HN 0.751 nan 8.150 nan 0.000 0.457 259 S N 0.468 115.840 115.700 -0.545 0.000 2.605 259 S HA 0.399 4.854 4.470 -0.026 0.000 0.217 259 S C 0.046 174.631 174.600 -0.026 0.000 0.958 259 S CA 0.085 58.011 58.200 -0.455 0.000 0.919 259 S CB -0.905 61.718 63.200 -0.962 0.000 0.780 259 S HN 1.177 nan 8.310 nan 0.000 0.507 260 F N 0.059 120.016 119.950 0.011 0.000 2.664 260 F HA 0.871 5.382 4.527 -0.027 0.000 0.317 260 F C -0.809 175.027 175.800 0.060 0.000 1.108 260 F CA -1.355 56.681 58.000 0.061 0.000 0.957 260 F CB 1.168 40.089 39.000 -0.131 0.000 1.365 260 F HN 0.062 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.328 120.400 -0.121 0.000 2.780 261 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 261 K CA 0.000 56.098 56.287 -0.315 0.000 0.838 261 K CB 0.000 31.982 32.500 -0.864 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543