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 2cbd_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 0.000 175.395 175.328 0.112 0.000 0.993 3 H CA 0.000 56.053 56.048 0.008 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N 1.791 120.602 119.070 -0.432 0.000 2.481 4 H HA 0.193 4.717 4.556 -0.053 0.000 0.339 4 H C -0.088 175.167 175.328 -0.122 0.000 1.131 4 H CA -0.176 55.701 56.048 -0.285 0.000 1.301 4 H CB 0.169 29.763 29.762 -0.279 0.000 1.476 4 H HN 0.500 nan 8.280 nan 0.000 0.529 5 W N 2.669 123.883 121.300 -0.143 0.000 2.112 5 W HA 0.468 5.120 4.660 -0.013 0.000 0.349 5 W C -0.387 176.010 176.519 -0.204 0.000 1.289 5 W CA -0.086 57.135 57.345 -0.207 0.000 1.256 5 W CB -0.096 28.978 29.460 -0.644 0.000 1.148 5 W HN 0.652 nan 8.180 nan 0.000 0.590 6 G N 1.160 110.065 108.800 0.175 0.000 2.529 6 G HA2 0.326 4.255 3.960 -0.052 0.000 0.238 6 G HA3 0.326 4.255 3.960 -0.052 0.000 0.238 6 G C -1.787 173.051 174.900 -0.103 0.000 1.207 6 G CA -0.717 44.285 45.100 -0.163 0.000 0.928 6 G HN 0.472 nan 8.290 nan 0.000 0.495 7 Y N 0.990 121.256 120.300 -0.058 0.000 2.682 7 Y HA 0.477 4.988 4.550 -0.064 0.000 0.251 7 Y C 1.516 177.360 175.900 -0.095 0.000 1.172 7 Y CA -0.157 57.923 58.100 -0.034 0.000 1.186 7 Y CB 0.999 39.432 38.460 -0.044 0.000 1.216 7 Y HN 0.658 nan 8.280 nan 0.000 0.540 8 G N 0.128 108.931 108.800 0.005 0.000 2.588 8 G HA2 0.136 4.065 3.960 -0.052 0.000 0.281 8 G HA3 0.136 4.065 3.960 -0.052 0.000 0.281 8 G C 0.824 175.714 174.900 -0.018 0.000 1.236 8 G CA -0.349 44.754 45.100 0.005 0.000 0.969 8 G HN 0.128 nan 8.290 nan 0.000 0.504 9 K N -1.096 119.263 120.400 -0.068 0.000 2.147 9 K HA -0.077 4.212 4.320 -0.052 0.000 0.205 9 K C 1.889 178.312 176.600 -0.296 0.000 1.049 9 K CA 1.668 57.838 56.287 -0.194 0.000 0.936 9 K CB -0.306 32.005 32.500 -0.314 0.000 0.722 9 K HN 0.648 nan 8.250 nan 0.000 0.446 10 H N -1.238 117.806 119.070 -0.043 0.000 2.563 10 H HA 0.151 4.675 4.556 -0.054 0.000 0.264 10 H C 0.176 175.212 175.328 -0.486 0.000 0.957 10 H CA 0.765 56.678 56.048 -0.226 0.000 1.173 10 H CB 0.313 30.006 29.762 -0.115 0.000 1.420 10 H HN 0.375 nan 8.280 nan 0.000 0.551 11 N N -0.610 118.014 118.700 -0.126 0.000 2.217 11 N HA 0.090 4.799 4.740 -0.052 0.000 0.239 11 N C 0.569 176.227 175.510 0.248 0.000 1.330 11 N CA 0.167 53.229 53.050 0.020 0.000 0.838 11 N CB -0.100 38.438 38.487 0.086 0.000 1.287 11 N HN 0.132 nan 8.380 nan 0.000 0.498 12 G N 1.302 110.198 108.800 0.159 0.000 2.653 12 G HA2 0.308 4.237 3.960 -0.052 0.000 0.265 12 G HA3 0.308 4.237 3.960 -0.052 0.000 0.265 12 G C -1.482 173.135 174.900 -0.471 0.000 1.237 12 G CA -1.070 44.015 45.100 -0.024 0.000 0.946 12 G HN -0.076 nan 8.290 nan 0.000 0.522 13 P HA -0.117 nan 4.420 nan 0.000 0.217 13 P C 1.519 178.310 177.300 -0.848 0.000 1.148 13 P CA 1.032 63.088 63.100 -1.740 0.000 0.834 13 P CB 0.250 31.215 31.700 -1.226 0.000 0.783 14 E N -1.871 118.062 120.200 -0.446 0.000 2.472 14 E HA -0.141 4.178 4.350 -0.052 0.000 0.200 14 E C 1.518 178.008 176.600 -0.184 0.000 1.046 14 E CA 0.861 57.093 56.400 -0.280 0.000 0.871 14 E CB -0.618 28.907 29.700 -0.290 0.000 0.806 14 E HN 0.531 nan 8.360 nan 0.000 0.533 15 H N -2.151 116.906 119.070 -0.022 0.000 2.654 15 H HA 0.013 4.539 4.556 -0.050 0.000 0.264 15 H C 1.173 176.615 175.328 0.189 0.000 0.954 15 H CA -0.038 56.073 56.048 0.105 0.000 1.199 15 H CB 0.206 30.044 29.762 0.127 0.000 1.446 15 H HN 0.212 nan 8.280 nan 0.000 0.516 16 W N 1.864 123.267 121.300 0.172 0.000 2.350 16 W HA -0.160 4.470 4.660 -0.050 0.000 0.289 16 W C 2.361 178.969 176.519 0.149 0.000 1.215 16 W CA 1.382 58.822 57.345 0.157 0.000 1.236 16 W CB -1.289 28.197 29.460 0.044 0.000 1.130 16 W HN 0.587 nan 8.180 nan 0.000 0.541 17 H N -0.732 118.516 119.070 0.297 0.000 2.457 17 H HA -0.053 4.472 4.556 -0.051 0.000 0.297 17 H C 1.840 177.241 175.328 0.122 0.000 1.092 17 H CA 1.871 58.029 56.048 0.182 0.000 1.309 17 H CB -0.666 29.153 29.762 0.096 0.000 1.382 17 H HN 0.036 nan 8.280 nan 0.000 0.535 18 K N 0.026 120.118 120.400 -0.513 0.000 2.097 18 K HA -0.104 4.185 4.320 -0.052 0.000 0.205 18 K C 1.129 177.618 176.600 -0.185 0.000 1.050 18 K CA 1.457 57.545 56.287 -0.331 0.000 0.938 18 K CB 0.174 32.499 32.500 -0.291 0.000 0.718 18 K HN 0.455 nan 8.250 nan 0.000 0.442 19 D N -0.930 119.352 120.400 -0.198 0.000 2.355 19 D HA 0.040 4.649 4.640 -0.052 0.000 0.206 19 D C -0.348 175.438 176.300 -0.858 0.000 1.010 19 D CA 0.638 54.333 54.000 -0.509 0.000 0.875 19 D CB 0.520 40.965 40.800 -0.591 0.000 0.966 19 D HN 0.021 nan 8.370 nan 0.000 0.512 20 F N 0.408 120.367 119.950 0.014 0.000 2.686 20 F HA 0.297 4.792 4.527 -0.053 0.000 0.365 20 F C -1.861 173.968 175.800 0.048 0.000 1.196 20 F CA -1.997 56.002 58.000 -0.002 0.000 1.198 20 F CB 1.835 40.788 39.000 -0.078 0.000 1.454 20 F HN -0.245 nan 8.300 nan 0.000 0.539 21 P HA -0.166 nan 4.420 nan 0.000 0.219 21 P C 2.013 179.396 177.300 0.139 0.000 1.146 21 P CA 1.205 64.385 63.100 0.134 0.000 0.808 21 P CB 0.477 32.224 31.700 0.077 0.000 0.779 22 I N -0.874 119.778 120.570 0.137 0.000 2.850 22 I HA -0.221 3.918 4.170 -0.052 0.000 0.266 22 I C 1.830 178.018 176.117 0.119 0.000 1.257 22 I CA 0.576 61.940 61.300 0.107 0.000 1.465 22 I CB -0.188 37.864 38.000 0.087 0.000 1.091 22 I HN -0.098 nan 8.210 nan 0.000 0.467 23 A N 0.311 123.233 122.820 0.170 0.000 2.024 23 A HA -0.205 4.084 4.320 -0.052 0.000 0.220 23 A C 1.979 179.629 177.584 0.110 0.000 1.164 23 A CA 1.379 53.520 52.037 0.173 0.000 0.643 23 A CB -0.296 18.866 19.000 0.270 0.000 0.806 23 A HN 0.433 nan 8.150 nan 0.000 0.451 24 K N 0.064 120.519 120.400 0.092 0.000 2.570 24 K HA 0.212 4.501 4.320 -0.052 0.000 0.210 24 K C 0.848 177.472 176.600 0.040 0.000 1.048 24 K CA 0.099 56.409 56.287 0.038 0.000 1.167 24 K CB 0.413 32.921 32.500 0.014 0.000 0.892 24 K HN 0.404 nan 8.250 nan 0.000 0.480 25 G N 0.862 109.696 108.800 0.056 0.000 2.683 25 G HA2 -0.042 3.887 3.960 -0.052 0.000 0.260 25 G HA3 -0.042 3.887 3.960 -0.052 0.000 0.260 25 G C 0.555 175.484 174.900 0.048 0.000 1.238 25 G CA -0.330 44.802 45.100 0.052 0.000 0.934 25 G HN 0.125 nan 8.290 nan 0.000 0.534 26 E N -0.645 119.584 120.200 0.050 0.000 2.478 26 E HA -0.011 4.308 4.350 -0.052 0.000 0.194 26 E C 1.244 177.887 176.600 0.072 0.000 1.045 26 E CA 0.269 56.699 56.400 0.051 0.000 0.868 26 E CB 0.302 30.030 29.700 0.046 0.000 0.885 26 E HN 0.655 nan 8.360 nan 0.000 0.505 27 R N 0.296 120.850 120.500 0.089 0.000 2.718 27 R HA 0.261 4.570 4.340 -0.052 0.000 0.307 27 R C -0.125 176.269 176.300 0.157 0.000 1.244 27 R CA -0.412 55.766 56.100 0.131 0.000 1.348 27 R CB 0.340 30.719 30.300 0.131 0.000 1.304 27 R HN -0.239 nan 8.270 nan 0.000 0.663 28 Q N 0.805 120.684 119.800 0.131 0.000 2.227 28 Q HA 0.440 4.749 4.340 -0.052 0.000 0.245 28 Q C -0.471 175.617 176.000 0.148 0.000 0.926 28 Q CA -0.291 55.589 55.803 0.130 0.000 0.895 28 Q CB 2.198 30.986 28.738 0.084 0.000 1.230 28 Q HN 0.346 nan 8.270 nan 0.000 0.450 29 S N 1.926 117.707 115.700 0.135 0.000 2.600 29 S HA 0.660 5.099 4.470 -0.052 0.000 0.300 29 S C -2.349 172.212 174.600 -0.065 0.000 1.087 29 S CA -1.130 57.092 58.200 0.037 0.000 0.965 29 S CB 2.042 65.249 63.200 0.011 0.000 1.089 29 S HN 0.449 nan 8.310 nan 0.000 0.496 30 P HA 0.465 nan 4.420 nan 0.000 0.279 30 P C -0.902 176.205 177.300 -0.322 0.000 1.282 30 P CA -0.406 62.330 63.100 -0.606 0.000 0.788 30 P CB 0.562 31.734 31.700 -0.881 0.000 1.139 31 V N -4.204 115.516 119.914 -0.323 0.000 3.141 31 V HA 0.564 4.653 4.120 -0.052 0.000 0.312 31 V C -0.731 175.271 176.094 -0.153 0.000 1.157 31 V CA -1.095 61.066 62.300 -0.231 0.000 1.041 31 V CB 1.426 33.021 31.823 -0.381 0.000 1.071 31 V HN 0.426 nan 8.190 nan 0.000 0.441 32 D N 0.651 120.963 120.400 -0.147 0.000 2.264 32 D HA 0.440 5.049 4.640 -0.052 0.000 0.250 32 D C -0.426 175.760 176.300 -0.190 0.000 1.113 32 D CA -0.109 53.816 54.000 -0.124 0.000 0.871 32 D CB 0.937 41.674 40.800 -0.104 0.000 1.167 32 D HN 0.633 nan 8.370 nan 0.000 0.447 33 I N 3.406 123.838 120.570 -0.230 0.000 2.291 33 I HA 0.118 4.257 4.170 -0.052 0.000 0.292 33 I C -0.048 175.870 176.117 -0.331 0.000 1.064 33 I CA -0.537 60.527 61.300 -0.393 0.000 1.269 33 I CB 0.915 38.499 38.000 -0.692 0.000 1.418 33 I HN 0.364 nan 8.210 nan 0.000 0.485 34 D N 5.027 125.282 120.400 -0.241 0.000 2.365 34 D HA 0.034 4.643 4.640 -0.052 0.000 0.237 34 D C 1.413 177.617 176.300 -0.159 0.000 1.190 34 D CA -0.280 53.636 54.000 -0.140 0.000 0.867 34 D CB 1.228 41.986 40.800 -0.069 0.000 1.050 34 D HN 0.646 nan 8.370 nan 0.000 0.491 35 T N 1.233 115.668 114.554 -0.198 0.000 2.915 35 T HA -0.174 4.145 4.350 -0.052 0.000 0.269 35 T C 1.371 175.947 174.700 -0.207 0.000 1.071 35 T CA 1.005 62.996 62.100 -0.182 0.000 1.132 35 T CB -0.262 68.522 68.868 -0.140 0.000 0.878 35 T HN 0.490 nan 8.240 nan 0.000 0.479 36 H N 0.061 119.150 119.070 0.031 0.000 2.551 36 H HA 0.226 4.751 4.556 -0.051 0.000 0.266 36 H C 1.629 176.967 175.328 0.016 0.000 0.964 36 H CA 0.995 57.060 56.048 0.029 0.000 1.180 36 H CB 0.201 29.973 29.762 0.016 0.000 1.408 36 H HN 0.404 nan 8.280 nan 0.000 0.563 37 T N 0.120 114.723 114.554 0.082 0.000 3.001 37 T HA 0.274 4.593 4.350 -0.052 0.000 0.251 37 T C 0.963 175.679 174.700 0.027 0.000 1.040 37 T CA 0.034 62.162 62.100 0.046 0.000 0.985 37 T CB 0.152 69.035 68.868 0.025 0.000 1.011 37 T HN 0.305 nan 8.240 nan 0.000 0.509 38 A N 2.081 124.914 122.820 0.021 0.000 2.477 38 A HA 0.410 4.699 4.320 -0.052 0.000 0.246 38 A C 0.401 178.018 177.584 0.056 0.000 1.078 38 A CA 0.037 52.104 52.037 0.050 0.000 0.770 38 A CB 0.233 19.307 19.000 0.122 0.000 1.011 38 A HN -0.001 nan 8.150 nan 0.000 0.494 39 K N 2.202 122.634 120.400 0.053 0.000 2.234 39 K HA 0.182 4.471 4.320 -0.052 0.000 0.277 39 K C -0.985 175.627 176.600 0.020 0.000 1.038 39 K CA -0.396 55.914 56.287 0.038 0.000 0.888 39 K CB 0.589 33.102 32.500 0.020 0.000 1.091 39 K HN 0.653 nan 8.250 nan 0.000 0.467 40 Y N 3.164 123.404 120.300 -0.100 0.000 2.620 40 Y HA 0.029 4.548 4.550 -0.052 0.000 0.330 40 Y C -0.264 175.579 175.900 -0.096 0.000 1.186 40 Y CA -0.152 57.854 58.100 -0.157 0.000 1.467 40 Y CB 0.459 38.826 38.460 -0.156 0.000 1.262 40 Y HN 0.474 nan 8.280 nan 0.000 0.550 41 D N 8.832 128.799 120.400 -0.720 0.000 2.462 41 D HA 0.304 4.913 4.640 -0.052 0.000 0.245 41 D C -2.274 173.570 176.300 -0.760 0.000 1.122 41 D CA -2.531 51.125 54.000 -0.573 0.000 0.864 41 D CB 1.771 42.421 40.800 -0.251 0.000 1.098 41 D HN 0.346 nan 8.370 nan 0.000 0.541 42 P HA -0.058 nan 4.420 nan 0.000 0.230 42 P C 0.987 178.161 177.300 -0.209 0.000 1.158 42 P CA 0.502 63.314 63.100 -0.479 0.000 0.769 42 P CB 0.131 31.687 31.700 -0.239 0.000 0.807 43 S N -1.429 114.161 115.700 -0.184 0.000 2.562 43 S HA 0.064 4.503 4.470 -0.052 0.000 0.221 43 S C 0.796 175.358 174.600 -0.063 0.000 0.975 43 S CA -0.232 57.913 58.200 -0.092 0.000 0.918 43 S CB -0.986 62.172 63.200 -0.070 0.000 0.772 43 S HN 0.035 nan 8.310 nan 0.000 0.531 44 L N 2.379 123.548 121.223 -0.090 0.000 2.367 44 L HA 0.329 4.638 4.340 -0.052 0.000 0.275 44 L C 0.368 177.252 176.870 0.023 0.000 1.129 44 L CA -0.345 54.490 54.840 -0.009 0.000 0.839 44 L CB 0.811 42.861 42.059 -0.016 0.000 1.133 44 L HN 0.152 nan 8.230 nan 0.000 0.453 45 K N 3.832 124.269 120.400 0.063 0.000 2.090 45 K HA 0.390 4.679 4.320 -0.052 0.000 0.250 45 K C -2.324 174.352 176.600 0.127 0.000 1.004 45 K CA -1.697 54.626 56.287 0.060 0.000 0.919 45 K CB 0.332 32.849 32.500 0.029 0.000 1.045 45 K HN 0.273 nan 8.250 nan 0.000 0.471 46 P HA 0.051 nan 4.420 nan 0.000 0.271 46 P C -0.492 176.843 177.300 0.057 0.000 1.218 46 P CA -0.121 63.045 63.100 0.111 0.000 0.780 46 P CB 0.470 32.196 31.700 0.043 0.000 0.901 47 L N 1.230 122.477 121.223 0.040 0.000 2.452 47 L HA 0.253 4.562 4.340 -0.052 0.000 0.267 47 L C 0.823 177.621 176.870 -0.120 0.000 1.188 47 L CA 0.298 55.065 54.840 -0.123 0.000 0.821 47 L CB 0.589 42.523 42.059 -0.210 0.000 1.102 47 L HN 0.376 nan 8.230 nan 0.000 0.470 48 S N 1.832 117.435 115.700 -0.161 0.000 2.707 48 S HA 0.492 4.931 4.470 -0.052 0.000 0.312 48 S C -0.858 173.606 174.600 -0.227 0.000 1.116 48 S CA -0.639 57.469 58.200 -0.154 0.000 1.078 48 S CB 1.000 64.133 63.200 -0.111 0.000 0.997 48 S HN 0.258 nan 8.310 nan 0.000 0.477 49 V N 5.283 125.031 119.914 -0.277 0.000 2.328 49 V HA 0.464 4.553 4.120 -0.052 0.000 0.278 49 V C -0.288 175.571 176.094 -0.391 0.000 1.021 49 V CA -0.593 61.423 62.300 -0.472 0.000 0.838 49 V CB 1.314 32.772 31.823 -0.609 0.000 0.999 49 V HN 0.903 nan 8.190 nan 0.000 0.447 50 S N 5.429 120.970 115.700 -0.266 0.000 2.577 50 S HA 0.496 4.935 4.470 -0.052 0.000 0.294 50 S C -0.380 174.285 174.600 0.109 0.000 1.161 50 S CA -0.474 57.676 58.200 -0.084 0.000 1.143 50 S CB 0.367 63.552 63.200 -0.025 0.000 0.991 50 S HN 0.627 nan 8.310 nan 0.000 0.475 51 Y N 1.850 122.133 120.300 -0.028 0.000 2.612 51 Y HA 0.142 4.663 4.550 -0.049 0.000 0.250 51 Y C 1.575 177.470 175.900 -0.008 0.000 1.175 51 Y CA -1.605 56.480 58.100 -0.025 0.000 1.205 51 Y CB -0.230 38.208 38.460 -0.038 0.000 1.201 51 Y HN 0.604 nan 8.280 nan 0.000 0.532 52 D N -0.706 119.773 120.400 0.132 0.000 2.219 52 D HA -0.160 4.449 4.640 -0.052 0.000 0.205 52 D C 0.940 177.282 176.300 0.070 0.000 0.970 52 D CA 1.044 55.090 54.000 0.076 0.000 0.851 52 D CB 0.028 40.852 40.800 0.040 0.000 0.943 52 D HN 0.293 nan 8.370 nan 0.000 0.488 53 Q N 0.347 120.194 119.800 0.078 0.000 2.246 53 Q HA 0.321 4.630 4.340 -0.052 0.000 0.202 53 Q C 0.331 176.386 176.000 0.092 0.000 0.883 53 Q CA -0.195 55.650 55.803 0.070 0.000 0.952 53 Q CB 0.874 29.646 28.738 0.056 0.000 1.078 53 Q HN 0.287 nan 8.270 nan 0.000 0.493 54 A N 1.361 124.247 122.820 0.109 0.000 2.565 54 A HA 0.137 4.426 4.320 -0.052 0.000 0.237 54 A C 0.097 177.816 177.584 0.226 0.000 1.053 54 A CA 0.639 52.770 52.037 0.158 0.000 0.755 54 A CB 0.183 19.250 19.000 0.113 0.000 0.980 54 A HN 0.076 nan 8.150 nan 0.000 0.506 55 T N 2.784 117.517 114.554 0.298 0.000 2.912 55 T HA 0.447 4.766 4.350 -0.052 0.000 0.326 55 T C 0.255 175.029 174.700 0.123 0.000 1.080 55 T CA -0.042 62.167 62.100 0.182 0.000 1.000 55 T CB 0.472 69.406 68.868 0.110 0.000 1.008 55 T HN 0.918 nan 8.240 nan 0.000 0.473 56 S N 3.263 118.918 115.700 -0.075 0.000 2.601 56 S HA 0.557 4.996 4.470 -0.052 0.000 0.271 56 S C 0.824 175.281 174.600 -0.238 0.000 1.305 56 S CA -0.859 57.025 58.200 -0.527 0.000 1.022 56 S CB 1.044 63.932 63.200 -0.521 0.000 0.940 56 S HN 0.583 nan 8.310 nan 0.000 0.525 57 L N 0.235 121.313 121.223 -0.243 0.000 2.663 57 L HA 0.486 4.795 4.340 -0.052 0.000 0.218 57 L C 1.125 177.966 176.870 -0.048 0.000 1.043 57 L CA 0.046 54.825 54.840 -0.103 0.000 0.876 57 L CB 0.256 42.270 42.059 -0.074 0.000 1.263 57 L HN 0.719 nan 8.230 nan 0.000 0.486 58 R N -0.256 120.206 120.500 -0.063 0.000 2.716 58 R HA 0.538 4.847 4.340 -0.052 0.000 0.271 58 R C -2.017 174.231 176.300 -0.087 0.000 1.028 58 R CA -0.577 55.511 56.100 -0.020 0.000 0.883 58 R CB 2.754 33.023 30.300 -0.051 0.000 1.250 58 R HN -0.022 nan 8.270 nan 0.000 0.465 59 I N 3.319 123.817 120.570 -0.120 0.000 2.509 59 I HA 0.512 4.651 4.170 -0.052 0.000 0.293 59 I C -1.797 174.230 176.117 -0.150 0.000 1.020 59 I CA -1.088 60.061 61.300 -0.251 0.000 1.088 59 I CB 1.770 39.429 38.000 -0.567 0.000 1.267 59 I HN 0.589 nan 8.210 nan 0.000 0.430 60 L N 7.657 128.826 121.223 -0.091 0.000 2.422 60 L HA 0.547 4.856 4.340 -0.052 0.000 0.264 60 L C -1.361 175.513 176.870 0.007 0.000 0.984 60 L CA -0.321 54.489 54.840 -0.049 0.000 0.819 60 L CB 1.836 43.870 42.059 -0.042 0.000 1.330 60 L HN 0.622 nan 8.230 nan 0.000 0.410 61 N N 2.572 121.270 118.700 -0.003 0.000 2.420 61 N HA 0.179 4.888 4.740 -0.052 0.000 0.249 61 N C -0.259 175.250 175.510 -0.002 0.000 1.033 61 N CA -0.203 52.866 53.050 0.032 0.000 0.944 61 N CB 0.685 39.174 38.487 0.003 0.000 1.113 61 N HN 0.790 nan 8.380 nan 0.000 0.502 62 N N 3.065 121.766 118.700 0.002 0.000 2.268 62 N HA 0.160 4.869 4.740 -0.052 0.000 0.204 62 N C 1.046 176.418 175.510 -0.230 0.000 1.124 62 N CA 0.321 53.343 53.050 -0.048 0.000 0.838 62 N CB 0.109 38.615 38.487 0.033 0.000 0.994 62 N HN 0.652 nan 8.380 nan 0.000 0.489 63 G N -0.233 108.437 108.800 -0.217 0.000 2.217 63 G HA2 -0.321 3.608 3.960 -0.052 0.000 0.246 63 G HA3 -0.321 3.608 3.960 -0.052 0.000 0.246 63 G C 0.558 175.191 174.900 -0.445 0.000 0.990 63 G CA 0.551 45.427 45.100 -0.373 0.000 0.627 63 G HN 0.622 nan 8.290 nan 0.000 0.522 64 H N -0.268 118.894 119.070 0.153 0.000 3.400 64 H HA 0.710 5.275 4.556 0.016 0.000 0.251 64 H C 1.070 176.523 175.328 0.207 0.000 1.040 64 H CA 0.911 57.128 56.048 0.282 0.000 1.175 64 H CB 0.879 30.781 29.762 0.234 0.000 1.487 64 H HN 1.051 nan 8.280 nan 0.000 0.505 65 A N 0.560 123.490 122.820 0.183 0.000 2.573 65 A HA 0.521 4.810 4.320 -0.052 0.000 0.310 65 A C -1.836 175.860 177.584 0.187 0.000 1.142 65 A CA -0.825 51.285 52.037 0.121 0.000 0.620 65 A CB 0.381 19.352 19.000 -0.049 0.000 1.382 65 A HN 0.186 nan 8.150 nan 0.000 0.545 66 F N 0.200 120.242 119.950 0.153 0.000 2.482 66 F HA 0.748 5.232 4.527 -0.073 0.000 0.331 66 F C -0.539 175.267 175.800 0.011 0.000 1.115 66 F CA -0.836 57.171 58.000 0.012 0.000 0.955 66 F CB 1.220 40.163 39.000 -0.096 0.000 1.136 66 F HN 0.484 nan 8.300 nan 0.000 0.452 67 N N 2.252 120.992 118.700 0.066 0.000 2.399 67 N HA 0.552 5.262 4.740 -0.052 0.000 0.295 67 N C -1.521 173.886 175.510 -0.171 0.000 1.048 67 N CA -0.980 52.039 53.050 -0.053 0.000 0.886 67 N CB 2.577 41.042 38.487 -0.037 0.000 1.185 67 N HN 0.429 nan 8.380 nan 0.000 0.487 68 V N 2.289 121.939 119.914 -0.441 0.000 2.383 68 V HA 0.191 4.280 4.120 -0.052 0.000 0.275 68 V C -0.003 175.854 176.094 -0.394 0.000 1.036 68 V CA -0.333 61.614 62.300 -0.589 0.000 0.889 68 V CB 1.015 32.181 31.823 -1.095 0.000 0.985 68 V HN 0.661 nan 8.190 nan 0.000 0.459 69 E N 3.740 123.760 120.200 -0.301 0.000 2.214 69 E HA 0.622 4.941 4.350 -0.052 0.000 0.274 69 E C -1.391 175.025 176.600 -0.307 0.000 0.977 69 E CA -0.408 55.899 56.400 -0.155 0.000 0.827 69 E CB 1.996 31.636 29.700 -0.100 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.541 120.481 119.950 -0.016 0.000 2.579 70 F HA 0.182 4.679 4.527 -0.051 0.000 0.324 70 F C 0.245 176.066 175.800 0.035 0.000 1.058 70 F CA -1.006 57.006 58.000 0.019 0.000 0.944 70 F CB 1.351 40.355 39.000 0.008 0.000 1.245 70 F HN 0.301 nan 8.300 nan 0.000 0.477 71 D N 1.587 122.112 120.400 0.208 0.000 2.339 71 D HA 0.075 4.684 4.640 -0.052 0.000 0.256 71 D C -0.146 176.270 176.300 0.193 0.000 1.214 71 D CA -0.042 54.052 54.000 0.156 0.000 0.877 71 D CB 0.543 41.412 40.800 0.114 0.000 1.111 71 D HN 0.538 nan 8.370 nan 0.000 0.478 72 D N 1.018 121.546 120.400 0.213 0.000 2.670 72 D HA -0.036 4.573 4.640 -0.052 0.000 0.255 72 D C 0.763 177.225 176.300 0.270 0.000 1.286 72 D CA -0.245 53.910 54.000 0.257 0.000 0.830 72 D CB -0.354 40.713 40.800 0.445 0.000 1.065 72 D HN 0.186 nan 8.370 nan 0.000 0.486 73 S N -1.102 114.708 115.700 0.185 0.000 2.562 73 S HA 0.062 4.501 4.470 -0.052 0.000 0.221 73 S C 0.692 175.366 174.600 0.123 0.000 0.975 73 S CA 0.051 58.347 58.200 0.161 0.000 0.918 73 S CB 0.018 63.287 63.200 0.115 0.000 0.772 73 S HN 0.303 nan 8.310 nan 0.000 0.531 74 Q N -0.192 119.664 119.800 0.094 0.000 2.590 74 Q HA 0.328 4.637 4.340 -0.052 0.000 0.295 74 Q C -1.917 174.095 176.000 0.020 0.000 0.973 74 Q CA -0.940 54.894 55.803 0.051 0.000 0.768 74 Q CB 0.987 29.753 28.738 0.046 0.000 1.479 74 Q HN 0.017 nan 8.270 nan 0.000 0.419 75 D N 1.510 121.906 120.400 -0.006 0.000 2.671 75 D HA 0.068 4.677 4.640 -0.052 0.000 0.228 75 D C 0.188 176.492 176.300 0.006 0.000 1.102 75 D CA 0.534 54.519 54.000 -0.026 0.000 1.044 75 D CB 0.318 41.094 40.800 -0.041 0.000 1.113 75 D HN 0.286 nan 8.370 nan 0.000 0.480 76 K N 0.228 120.643 120.400 0.026 0.000 2.141 76 K HA 0.212 4.501 4.320 -0.052 0.000 0.202 76 K C 0.663 177.302 176.600 0.065 0.000 1.045 76 K CA 0.398 56.715 56.287 0.050 0.000 0.971 76 K CB 0.575 33.118 32.500 0.072 0.000 0.795 76 K HN 0.137 nan 8.250 nan 0.000 0.459 77 A N 1.789 124.645 122.820 0.059 0.000 2.363 77 A HA 0.496 4.785 4.320 -0.052 0.000 0.296 77 A C -0.590 177.096 177.584 0.170 0.000 1.237 77 A CA -0.674 51.436 52.037 0.122 0.000 0.773 77 A CB 0.671 19.608 19.000 -0.105 0.000 1.153 77 A HN 0.038 nan 8.150 nan 0.000 0.473 78 V N 0.512 120.548 119.914 0.203 0.000 3.040 78 V HA 0.916 5.005 4.120 -0.052 0.000 0.312 78 V C -1.005 175.121 176.094 0.054 0.000 1.115 78 V CA -1.034 61.343 62.300 0.127 0.000 0.998 78 V CB 1.720 33.552 31.823 0.014 0.000 1.042 78 V HN 0.973 nan 8.190 nan 0.000 0.433 79 L N 2.907 124.110 121.223 -0.033 0.000 2.365 79 L HA 0.898 5.207 4.340 -0.052 0.000 0.273 79 L C -0.368 176.409 176.870 -0.154 0.000 1.000 79 L CA -0.020 54.675 54.840 -0.241 0.000 0.819 79 L CB 1.547 43.228 42.059 -0.631 0.000 1.284 79 L HN 1.120 nan 8.230 nan 0.000 0.418 80 K N 3.018 123.316 120.400 -0.170 0.000 2.507 80 K HA 0.944 5.233 4.320 -0.052 0.000 0.284 80 K C -0.125 176.391 176.600 -0.140 0.000 1.038 80 K CA -0.558 55.666 56.287 -0.106 0.000 0.903 80 K CB 0.986 33.457 32.500 -0.048 0.000 1.531 80 K HN 1.048 nan 8.250 nan 0.000 0.430 81 G N -0.538 108.205 108.800 -0.096 0.000 2.593 81 G HA2 0.173 4.102 3.960 -0.052 0.000 0.237 81 G HA3 0.173 4.102 3.960 -0.052 0.000 0.237 81 G C 0.587 175.416 174.900 -0.118 0.000 1.312 81 G CA 0.398 45.447 45.100 -0.086 0.000 0.896 81 G HN 1.849 nan 8.290 nan 0.000 0.574 82 G N -0.828 107.928 108.800 -0.073 0.000 2.574 82 G HA2 -0.017 3.912 3.960 -0.052 0.000 0.286 82 G HA3 -0.017 3.912 3.960 -0.052 0.000 0.286 82 G C -0.501 174.394 174.900 -0.008 0.000 1.212 82 G CA 1.562 46.624 45.100 -0.064 0.000 0.979 82 G HN 1.587 nan 8.290 nan 0.000 0.557 83 P HA 0.291 nan 4.420 nan 0.000 0.257 83 P C 0.627 177.893 177.300 -0.058 0.000 1.281 83 P CA 0.182 63.275 63.100 -0.012 0.000 0.826 83 P CB 0.015 31.722 31.700 0.012 0.000 1.237 84 L N 0.383 121.539 121.223 -0.111 0.000 2.399 84 L HA 0.380 4.689 4.340 -0.052 0.000 0.266 84 L C 0.238 177.118 176.870 0.018 0.000 1.114 84 L CA -0.455 54.334 54.840 -0.084 0.000 0.804 84 L CB 0.530 42.451 42.059 -0.230 0.000 1.146 84 L HN -0.229 nan 8.230 nan 0.000 0.451 85 D N 1.815 122.275 120.400 0.100 0.000 2.408 85 D HA 0.580 5.189 4.640 -0.052 0.000 0.243 85 D C 0.316 176.679 176.300 0.106 0.000 1.075 85 D CA 0.249 54.292 54.000 0.073 0.000 0.832 85 D CB 1.928 42.757 40.800 0.048 0.000 1.162 85 D HN 0.776 nan 8.370 nan 0.000 0.515 86 G N 1.722 110.547 108.800 0.042 0.000 2.631 86 G HA2 -0.112 3.817 3.960 -0.052 0.000 0.504 86 G HA3 -0.112 3.817 3.960 -0.052 0.000 0.504 86 G C -0.673 174.248 174.900 0.035 0.000 1.306 86 G CA -0.911 44.177 45.100 -0.020 0.000 0.897 86 G HN 0.447 nan 8.290 nan 0.000 0.520 87 T N 0.756 115.257 114.554 -0.088 0.000 2.797 87 T HA 0.627 4.946 4.350 -0.052 0.000 0.279 87 T C -1.087 173.494 174.700 -0.199 0.000 0.991 87 T CA -0.036 62.026 62.100 -0.064 0.000 0.979 87 T CB 1.241 70.039 68.868 -0.116 0.000 0.943 87 T HN 0.499 nan 8.240 nan 0.000 0.444 88 Y N 1.852 122.047 120.300 -0.175 0.000 2.341 88 Y HA 0.472 4.990 4.550 -0.053 0.000 0.338 88 Y C 0.818 176.616 175.900 -0.172 0.000 0.965 88 Y CA -1.048 56.943 58.100 -0.181 0.000 1.108 88 Y CB 1.263 39.645 38.460 -0.131 0.000 1.180 88 Y HN 0.343 nan 8.280 nan 0.000 0.458 89 R N 2.697 123.019 120.500 -0.297 0.000 2.368 89 R HA 0.380 4.689 4.340 -0.052 0.000 0.302 89 R C -0.977 175.253 176.300 -0.117 0.000 1.002 89 R CA -1.187 54.749 56.100 -0.275 0.000 0.929 89 R CB 1.344 31.275 30.300 -0.614 0.000 1.073 89 R HN 0.532 nan 8.270 nan 0.000 0.464 90 L N 4.055 125.251 121.223 -0.046 0.000 2.462 90 L HA 0.079 4.388 4.340 -0.052 0.000 0.272 90 L C 0.595 177.414 176.870 -0.085 0.000 1.166 90 L CA 0.819 55.477 54.840 -0.304 0.000 0.880 90 L CB 0.484 42.212 42.059 -0.552 0.000 1.142 90 L HN 0.796 nan 8.230 nan 0.000 0.473 91 I N 2.450 123.030 120.570 0.017 0.000 3.565 91 I HA 0.175 4.314 4.170 -0.052 0.000 0.287 91 I C -0.271 175.944 176.117 0.163 0.000 1.193 91 I CA 0.057 61.461 61.300 0.173 0.000 1.402 91 I CB 0.295 38.442 38.000 0.246 0.000 1.284 91 I HN 0.891 nan 8.210 nan 0.000 0.454 92 Q N 0.360 120.223 119.800 0.105 0.000 2.633 92 Q HA 0.401 4.710 4.340 -0.052 0.000 0.289 92 Q C -1.225 174.875 176.000 0.168 0.000 0.940 92 Q CA -0.803 55.099 55.803 0.165 0.000 0.785 92 Q CB 1.348 30.117 28.738 0.052 0.000 1.467 92 Q HN 0.174 nan 8.270 nan 0.000 0.401 93 F N -1.296 118.734 119.950 0.133 0.000 2.593 93 F HA 0.934 5.434 4.527 -0.045 0.000 0.320 93 F C -0.658 175.086 175.800 -0.094 0.000 1.060 93 F CA -0.645 57.315 58.000 -0.067 0.000 0.940 93 F CB 1.961 40.884 39.000 -0.128 0.000 1.268 93 F HN 0.863 nan 8.300 nan 0.000 0.475 94 H N -0.695 118.411 119.070 0.061 0.000 2.948 94 H HA 0.599 5.127 4.556 -0.046 0.000 0.315 94 H C -2.301 172.833 175.328 -0.323 0.000 1.360 94 H CA -1.129 54.808 56.048 -0.185 0.000 1.125 94 H CB 1.641 31.309 29.762 -0.156 0.000 1.844 94 H HN 0.668 nan 8.280 nan 0.000 0.529 95 F N -0.195 119.669 119.950 -0.143 0.000 2.618 95 F HA 0.507 4.999 4.527 -0.059 0.000 0.332 95 F C 0.210 175.988 175.800 -0.037 0.000 1.061 95 F CA -0.658 57.351 58.000 0.014 0.000 0.974 95 F CB 1.804 40.888 39.000 0.140 0.000 1.310 95 F HN 0.418 nan 8.300 nan 0.000 0.491 96 H N -0.101 119.284 119.070 0.524 0.000 2.667 96 H HA 0.347 4.876 4.556 -0.046 0.000 0.353 96 H C -1.544 174.082 175.328 0.498 0.000 1.072 96 H CA -0.898 55.326 56.048 0.294 0.000 1.214 96 H CB 2.149 32.056 29.762 0.242 0.000 1.600 96 H HN 0.803 nan 8.280 nan 0.000 0.527 97 W N 1.618 123.162 121.300 0.406 0.000 3.018 97 W HA 0.689 5.306 4.660 -0.071 0.000 0.352 97 W C -0.888 175.854 176.519 0.372 0.000 1.230 97 W CA -1.326 56.230 57.345 0.352 0.000 1.162 97 W CB 0.531 30.225 29.460 0.390 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.223 108.875 108.800 0.496 0.000 2.667 98 G HA2 0.431 4.360 3.960 -0.052 0.000 0.310 98 G HA3 0.431 4.360 3.960 -0.052 0.000 0.310 98 G C 0.227 175.361 174.900 0.391 0.000 1.259 98 G CA -0.432 44.911 45.100 0.404 0.000 1.019 98 G HN 0.922 nan 8.290 nan 0.000 0.496 99 S N -1.332 114.554 115.700 0.309 0.000 2.496 99 S HA 0.244 4.683 4.470 -0.052 0.000 0.224 99 S C 0.697 175.406 174.600 0.182 0.000 0.996 99 S CA 0.176 58.518 58.200 0.236 0.000 0.927 99 S CB -0.319 62.998 63.200 0.196 0.000 0.774 99 S HN 0.322 nan 8.310 nan 0.000 0.524 100 L N 0.648 121.972 121.223 0.168 0.000 2.350 100 L HA 0.511 4.821 4.340 -0.052 0.000 0.260 100 L C -0.037 176.889 176.870 0.093 0.000 1.015 100 L CA -0.930 53.976 54.840 0.111 0.000 0.821 100 L CB 1.370 43.483 42.059 0.089 0.000 1.370 100 L HN -0.203 nan 8.230 nan 0.000 0.416 101 D N 1.094 121.528 120.400 0.057 0.000 2.310 101 D HA -0.066 4.543 4.640 -0.052 0.000 0.212 101 D C 1.649 177.957 176.300 0.013 0.000 0.965 101 D CA 1.131 55.155 54.000 0.039 0.000 0.879 101 D CB 0.104 40.916 40.800 0.021 0.000 0.921 101 D HN 0.805 nan 8.370 nan 0.000 0.510 102 G N -0.018 108.782 108.800 0.001 0.000 3.088 102 G HA2 0.035 3.964 3.960 -0.052 0.000 0.212 102 G HA3 0.035 3.964 3.960 -0.052 0.000 0.212 102 G C 0.418 175.267 174.900 -0.086 0.000 1.173 102 G CA -0.117 44.955 45.100 -0.047 0.000 0.779 102 G HN 0.335 nan 8.290 nan 0.000 0.540 103 Q N -3.245 116.514 119.800 -0.069 0.000 2.590 103 Q HA 0.615 4.924 4.340 -0.052 0.000 0.295 103 Q C 0.124 175.998 176.000 -0.209 0.000 0.973 103 Q CA -0.500 55.169 55.803 -0.225 0.000 0.768 103 Q CB 1.476 30.119 28.738 -0.159 0.000 1.479 103 Q HN 0.389 nan 8.270 nan 0.000 0.419 104 G N 0.513 108.946 108.800 -0.612 0.000 3.345 104 G HA2 -0.168 3.761 3.960 -0.052 0.000 0.199 104 G HA3 -0.168 3.761 3.960 -0.052 0.000 0.199 104 G C 0.095 174.865 174.900 -0.217 0.000 1.057 104 G CA 0.093 45.009 45.100 -0.308 0.000 0.865 104 G HN 1.148 nan 8.290 nan 0.000 0.449 105 S N 0.433 116.052 115.700 -0.135 0.000 2.600 105 S HA 0.608 5.047 4.470 -0.052 0.000 0.265 105 S C 0.828 175.424 174.600 -0.007 0.000 1.325 105 S CA 0.656 58.936 58.200 0.133 0.000 1.002 105 S CB 2.081 65.521 63.200 0.401 0.000 0.921 105 S HN 0.375 nan 8.310 nan 0.000 0.554 106 E N 0.411 120.702 120.200 0.151 0.000 2.110 106 E HA 0.054 4.373 4.350 -0.052 0.000 0.193 106 E C -0.079 176.491 176.600 -0.050 0.000 0.950 106 E CA 0.354 56.783 56.400 0.049 0.000 0.840 106 E CB -0.181 29.493 29.700 -0.043 0.000 0.809 106 E HN 0.766 nan 8.360 nan 0.000 0.465 107 H N 0.666 119.841 119.070 0.175 0.000 2.679 107 H HA 0.118 4.642 4.556 -0.052 0.000 0.369 107 H C 0.146 175.624 175.328 0.251 0.000 1.178 107 H CA 0.580 56.736 56.048 0.180 0.000 1.419 107 H CB 0.873 30.784 29.762 0.248 0.000 1.458 107 H HN 0.043 nan 8.280 nan 0.000 0.605 108 T N -1.276 113.393 114.554 0.192 0.000 2.901 108 T HA 0.621 4.940 4.350 -0.052 0.000 0.293 108 T C -0.944 173.729 174.700 -0.044 0.000 1.084 108 T CA -1.014 61.094 62.100 0.014 0.000 1.008 108 T CB 1.231 70.058 68.868 -0.069 0.000 1.170 108 T HN 0.277 nan 8.240 nan 0.000 0.509 109 V N 2.273 122.107 119.914 -0.133 0.000 2.376 109 V HA 0.370 4.459 4.120 -0.052 0.000 0.287 109 V C -0.616 175.396 176.094 -0.136 0.000 1.015 109 V CA -0.627 61.576 62.300 -0.162 0.000 0.834 109 V CB 0.878 32.644 31.823 -0.095 0.000 1.001 109 V HN 1.121 nan 8.190 nan 0.000 0.428 110 D N 4.874 125.194 120.400 -0.133 0.000 2.689 110 D HA -0.175 4.434 4.640 -0.052 0.000 0.237 110 D C 1.021 177.272 176.300 -0.082 0.000 1.148 110 D CA 0.915 54.868 54.000 -0.078 0.000 0.656 110 D CB -0.459 40.319 40.800 -0.037 0.000 1.050 110 D HN 0.842 nan 8.370 nan 0.000 0.426 111 K N -2.723 117.619 120.400 -0.096 0.000 3.529 111 K HA -0.272 4.017 4.320 -0.052 0.000 0.313 111 K C 0.559 177.078 176.600 -0.135 0.000 1.316 111 K CA 1.225 57.453 56.287 -0.098 0.000 0.988 111 K CB -1.265 31.192 32.500 -0.071 0.000 1.252 111 K HN 0.563 nan 8.250 nan 0.000 0.438 112 K N 2.301 122.594 120.400 -0.179 0.000 2.339 112 K HA 0.139 4.428 4.320 -0.052 0.000 0.286 112 K C -0.310 176.077 176.600 -0.355 0.000 1.050 112 K CA 0.052 56.170 56.287 -0.282 0.000 0.956 112 K CB 0.558 32.847 32.500 -0.351 0.000 0.990 112 K HN -0.007 nan 8.250 nan 0.000 0.475 113 K N 3.163 123.349 120.400 -0.357 0.000 2.138 113 K HA 0.223 4.512 4.320 -0.052 0.000 0.263 113 K C -0.898 175.448 176.600 -0.422 0.000 0.965 113 K CA -0.637 55.457 56.287 -0.322 0.000 0.868 113 K CB 0.963 33.283 32.500 -0.301 0.000 1.083 113 K HN 0.387 nan 8.250 nan 0.000 0.443 114 Y N -0.360 119.834 120.300 -0.178 0.000 2.545 114 Y HA 0.244 4.762 4.550 -0.053 0.000 0.324 114 Y C 1.267 177.158 175.900 -0.014 0.000 1.220 114 Y CA -0.328 57.724 58.100 -0.080 0.000 1.290 114 Y CB 1.250 39.704 38.460 -0.010 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.710 123.665 122.820 0.225 0.000 2.015 115 A HA 0.390 4.679 4.320 -0.052 0.000 0.219 115 A C 0.747 178.482 177.584 0.251 0.000 1.163 115 A CA 1.595 53.732 52.037 0.165 0.000 0.646 115 A CB -0.509 18.570 19.000 0.132 0.000 0.806 115 A HN 0.750 nan 8.150 nan 0.000 0.448 116 A N -1.701 121.318 122.820 0.331 0.000 2.564 116 A HA 0.663 4.952 4.320 -0.052 0.000 0.291 116 A C -1.081 176.778 177.584 0.458 0.000 1.102 116 A CA -0.258 52.044 52.037 0.441 0.000 0.660 116 A CB 0.706 20.019 19.000 0.520 0.000 1.283 116 A HN 0.200 nan 8.150 nan 0.000 0.430 117 E N 0.127 120.611 120.200 0.474 0.000 2.278 117 E HA 0.483 4.802 4.350 -0.052 0.000 0.272 117 E C -1.949 174.754 176.600 0.171 0.000 0.890 117 E CA -0.661 55.925 56.400 0.311 0.000 0.770 117 E CB 1.659 31.514 29.700 0.259 0.000 1.212 117 E HN 0.727 nan 8.360 nan 0.000 0.415 118 L N 4.872 126.136 121.223 0.068 0.000 2.305 118 L HA 0.371 4.680 4.340 -0.052 0.000 0.281 118 L C -1.370 175.411 176.870 -0.148 0.000 1.085 118 L CA 0.081 54.758 54.840 -0.271 0.000 0.813 118 L CB 0.671 42.569 42.059 -0.268 0.000 1.157 118 L HN 0.612 nan 8.230 nan 0.000 0.436 119 H N 5.566 124.472 119.070 -0.273 0.000 2.587 119 H HA 0.442 4.966 4.556 -0.053 0.000 0.325 119 H C -0.974 174.218 175.328 -0.227 0.000 1.012 119 H CA -0.915 55.031 56.048 -0.170 0.000 1.213 119 H CB 1.295 30.978 29.762 -0.131 0.000 1.431 119 H HN 0.508 nan 8.280 nan 0.000 0.492 120 L N 4.613 125.860 121.223 0.040 0.000 2.255 120 L HA 0.252 4.561 4.340 -0.052 0.000 0.289 120 L C -0.354 176.500 176.870 -0.027 0.000 1.046 120 L CA -0.662 54.183 54.840 0.008 0.000 0.816 120 L CB 0.888 42.987 42.059 0.067 0.000 1.197 120 L HN 0.346 nan 8.230 nan 0.000 0.427 121 V N 2.902 122.767 119.914 -0.081 0.000 2.439 121 V HA 0.375 4.464 4.120 -0.052 0.000 0.282 121 V C -0.436 175.609 176.094 -0.083 0.000 1.039 121 V CA -0.578 61.737 62.300 0.025 0.000 0.913 121 V CB 0.958 32.880 31.823 0.165 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.460 122 H N 3.159 122.330 119.070 0.168 0.000 2.821 122 H HA 0.662 5.189 4.556 -0.049 0.000 0.373 122 H C -0.824 174.748 175.328 0.407 0.000 1.165 122 H CA -0.736 55.442 56.048 0.217 0.000 1.154 122 H CB 1.618 31.452 29.762 0.121 0.000 1.765 122 H HN 0.782 nan 8.280 nan 0.000 0.549 123 W N 0.907 122.442 121.300 0.391 0.000 2.844 123 W HA 0.442 5.071 4.660 -0.052 0.000 0.340 123 W C -0.791 175.745 176.519 0.029 0.000 1.093 123 W CA -0.887 56.621 57.345 0.271 0.000 1.212 123 W CB 1.079 30.717 29.460 0.296 0.000 1.422 123 W HN 0.450 nan 8.180 nan 0.000 0.515 124 N N 2.983 121.666 118.700 -0.028 0.000 2.438 124 N HA 0.013 4.722 4.740 -0.052 0.000 0.267 124 N C 0.605 175.996 175.510 -0.198 0.000 1.222 124 N CA 0.545 53.232 53.050 -0.604 0.000 0.930 124 N CB 0.896 39.089 38.487 -0.490 0.000 1.083 124 N HN 0.533 nan 8.380 nan 0.000 0.476 128 Y N 1.822 122.176 120.300 0.089 0.000 2.490 128 Y HA 0.324 4.843 4.550 -0.052 0.000 0.281 128 Y C 1.922 177.888 175.900 0.110 0.000 1.174 128 Y CA 0.810 58.961 58.100 0.084 0.000 1.295 128 Y CB 0.733 39.218 38.460 0.043 0.000 1.062 128 Y HN 0.469 nan 8.280 nan 0.000 0.522 129 G N 0.570 109.569 108.800 0.332 0.000 2.507 129 G HA2 -0.366 3.563 3.960 -0.052 0.000 0.240 129 G HA3 -0.366 3.563 3.960 -0.052 0.000 0.240 129 G C -0.040 174.946 174.900 0.143 0.000 1.119 129 G CA 0.828 46.086 45.100 0.263 0.000 0.664 129 G HN 0.537 nan 8.290 nan 0.000 0.516 130 D N -2.208 118.087 120.400 -0.174 0.000 2.615 130 D HA 0.569 5.178 4.640 -0.052 0.000 0.267 130 D C 0.575 176.333 176.300 -0.903 0.000 1.236 130 D CA -0.331 53.258 54.000 -0.685 0.000 0.839 130 D CB 0.012 40.633 40.800 -0.298 0.000 1.380 130 D HN 0.217 nan 8.370 nan 0.000 0.433 131 F N 0.937 120.129 119.950 -1.264 0.000 2.095 131 F HA 0.055 4.553 4.527 -0.048 0.000 0.298 131 F C 2.188 177.755 175.800 -0.389 0.000 1.104 131 F CA 2.449 59.921 58.000 -0.881 0.000 1.232 131 F CB -0.414 38.130 39.000 -0.759 0.000 0.987 131 F HN 0.523 nan 8.300 nan 0.000 0.475 132 G N 0.326 108.982 108.800 -0.239 0.000 2.442 132 G HA2 -0.231 3.698 3.960 -0.052 0.000 0.219 132 G HA3 -0.231 3.698 3.960 -0.052 0.000 0.219 132 G C 1.731 176.476 174.900 -0.257 0.000 1.141 132 G CA 0.741 45.718 45.100 -0.205 0.000 0.763 132 G HN 0.203 nan 8.290 nan 0.000 0.554 133 K N 0.797 121.058 120.400 -0.233 0.000 2.116 133 K HA 0.200 4.489 4.320 -0.052 0.000 0.203 133 K C 2.885 179.301 176.600 -0.306 0.000 1.052 133 K CA 0.961 57.132 56.287 -0.194 0.000 0.952 133 K CB -0.771 31.681 32.500 -0.080 0.000 0.729 133 K HN 0.232 nan 8.250 nan 0.000 0.446 134 A N 1.756 124.406 122.820 -0.285 0.000 1.908 134 A HA -0.153 4.136 4.320 -0.052 0.000 0.218 134 A C 2.300 179.647 177.584 -0.394 0.000 1.181 134 A CA 2.154 54.021 52.037 -0.283 0.000 0.627 134 A CB -0.935 18.067 19.000 0.004 0.000 0.818 134 A HN 0.170 nan 8.150 nan 0.000 0.445 135 V N -3.173 116.447 119.914 -0.490 0.000 3.078 135 V HA -0.126 3.963 4.120 -0.052 0.000 0.265 135 V C 1.536 177.469 176.094 -0.269 0.000 1.122 135 V CA 1.837 63.900 62.300 -0.395 0.000 1.141 135 V CB -0.708 30.838 31.823 -0.462 0.000 0.735 135 V HN 0.489 nan 8.190 nan 0.000 0.498 136 Q N 0.302 119.931 119.800 -0.284 0.000 2.365 136 Q HA 0.266 4.575 4.340 -0.052 0.000 0.203 136 Q C 0.098 175.949 176.000 -0.247 0.000 0.929 136 Q CA 0.351 56.022 55.803 -0.220 0.000 0.948 136 Q CB 0.349 28.970 28.738 -0.196 0.000 1.043 136 Q HN 0.720 nan 8.270 nan 0.000 0.505 137 Q N -0.018 119.589 119.800 -0.322 0.000 2.377 137 Q HA 0.278 4.587 4.340 -0.052 0.000 0.271 137 Q C -1.835 174.075 176.000 -0.151 0.000 1.077 137 Q CA -1.979 53.634 55.803 -0.317 0.000 0.820 137 Q CB 1.713 30.014 28.738 -0.729 0.000 1.347 137 Q HN -0.107 nan 8.270 nan 0.000 0.444 138 P HA -0.133 nan 4.420 nan 0.000 0.222 138 P C 0.167 177.488 177.300 0.034 0.000 1.147 138 P CA 1.342 64.439 63.100 -0.006 0.000 0.790 138 P CB 0.357 32.066 31.700 0.016 0.000 0.780 139 D N -1.601 118.850 120.400 0.084 0.000 2.670 139 D HA 0.151 4.760 4.640 -0.052 0.000 0.255 139 D C 1.540 178.010 176.300 0.284 0.000 1.286 139 D CA -0.480 53.629 54.000 0.181 0.000 0.830 139 D CB -0.889 40.040 40.800 0.215 0.000 1.065 139 D HN 0.019 nan 8.370 nan 0.000 0.486 140 G N 0.219 109.105 108.800 0.143 0.000 2.430 140 G HA2 0.118 4.047 3.960 -0.052 0.000 0.216 140 G HA3 0.118 4.047 3.960 -0.052 0.000 0.216 140 G C 0.641 175.708 174.900 0.278 0.000 1.146 140 G CA 0.273 45.463 45.100 0.150 0.000 0.793 140 G HN 0.279 nan 8.290 nan 0.000 0.537 141 L N -0.193 121.168 121.223 0.230 0.000 2.323 141 L HA 0.738 5.047 4.340 -0.052 0.000 0.265 141 L C -0.669 176.262 176.870 0.102 0.000 1.012 141 L CA -1.119 53.877 54.840 0.260 0.000 0.820 141 L CB 2.395 44.501 42.059 0.077 0.000 1.334 141 L HN 0.056 nan 8.230 nan 0.000 0.427 142 A N 1.946 124.771 122.820 0.008 0.000 2.335 142 A HA 0.737 5.026 4.320 -0.052 0.000 0.304 142 A C -1.090 176.347 177.584 -0.245 0.000 1.118 142 A CA -0.436 51.377 52.037 -0.373 0.000 0.757 142 A CB 1.554 20.059 19.000 -0.824 0.000 1.188 142 A HN 0.338 nan 8.150 nan 0.000 0.460 143 V N 3.349 122.956 119.914 -0.511 0.000 2.448 143 V HA 0.369 4.458 4.120 -0.052 0.000 0.295 143 V C -0.552 175.351 176.094 -0.317 0.000 1.025 143 V CA -0.560 61.447 62.300 -0.488 0.000 0.859 143 V CB 1.427 32.588 31.823 -1.103 0.000 0.988 143 V HN 0.807 nan 8.190 nan 0.000 0.431 144 L N 4.754 125.941 121.223 -0.059 0.000 2.281 144 L HA 0.747 5.057 4.340 -0.052 0.000 0.285 144 L C 0.651 177.587 176.870 0.109 0.000 1.074 144 L CA 0.515 55.353 54.840 -0.003 0.000 0.817 144 L CB 0.890 42.976 42.059 0.045 0.000 1.168 144 L HN 0.748 nan 8.230 nan 0.000 0.434 145 G N 6.179 115.079 108.800 0.168 0.000 2.372 145 G HA2 0.648 4.577 3.960 -0.052 0.000 0.323 145 G HA3 0.648 4.577 3.960 -0.052 0.000 0.323 145 G C -0.940 173.921 174.900 -0.065 0.000 1.152 145 G CA -0.399 44.838 45.100 0.229 0.000 0.906 145 G HN 0.555 nan 8.290 nan 0.000 0.460 146 I N 1.442 121.951 120.570 -0.102 0.000 2.533 146 I HA 0.341 4.480 4.170 -0.052 0.000 0.290 146 I C -0.846 175.180 176.117 -0.151 0.000 1.056 146 I CA -0.661 60.550 61.300 -0.147 0.000 1.057 146 I CB 2.167 40.150 38.000 -0.028 0.000 1.240 146 I HN 0.246 nan 8.210 nan 0.000 0.423 147 F N 5.685 125.612 119.950 -0.038 0.000 2.371 147 F HA 0.463 4.958 4.527 -0.052 0.000 0.329 147 F C -0.077 175.670 175.800 -0.087 0.000 1.107 147 F CA -0.491 57.411 58.000 -0.163 0.000 1.137 147 F CB 0.786 39.332 39.000 -0.757 0.000 1.214 147 F HN 0.136 nan 8.300 nan 0.000 0.536 148 L N 2.764 124.140 121.223 0.255 0.000 2.341 148 L HA 0.449 4.758 4.340 -0.052 0.000 0.278 148 L C -0.393 176.625 176.870 0.248 0.000 1.005 148 L CA -0.659 54.310 54.840 0.216 0.000 0.818 148 L CB 1.728 43.935 42.059 0.246 0.000 1.259 148 L HN 0.591 nan 8.230 nan 0.000 0.418 149 K N 1.907 122.430 120.400 0.206 0.000 2.281 149 K HA 0.813 5.102 4.320 -0.052 0.000 0.242 149 K C -1.127 175.538 176.600 0.109 0.000 0.971 149 K CA -0.948 55.474 56.287 0.224 0.000 0.834 149 K CB 1.955 34.609 32.500 0.257 0.000 1.181 149 K HN 0.159 nan 8.250 nan 0.000 0.435 150 V N 1.479 121.437 119.914 0.073 0.000 2.498 150 V HA 0.494 4.583 4.120 -0.052 0.000 0.279 150 V C 0.542 176.650 176.094 0.024 0.000 1.048 150 V CA 0.632 62.947 62.300 0.024 0.000 0.967 150 V CB 0.450 32.277 31.823 0.006 0.000 0.988 150 V HN 1.108 nan 8.190 nan 0.000 0.473 151 G N 3.431 112.239 108.800 0.013 0.000 3.074 151 G HA2 0.217 4.146 3.960 -0.052 0.000 0.127 151 G HA3 0.217 4.146 3.960 -0.052 0.000 0.127 151 G C -0.276 174.627 174.900 0.005 0.000 1.216 151 G CA -0.143 44.965 45.100 0.014 0.000 1.390 151 G HN 0.542 nan 8.290 nan 0.000 0.676 152 S N 0.748 116.454 115.700 0.010 0.000 2.585 152 S HA 0.601 5.040 4.470 -0.052 0.000 0.273 152 S C 0.690 175.293 174.600 0.004 0.000 1.339 152 S CA 0.222 58.426 58.200 0.007 0.000 1.028 152 S CB 1.216 64.424 63.200 0.013 0.000 0.906 152 S HN 1.128 nan 8.310 nan 0.000 0.528 153 A N 1.864 124.684 122.820 0.001 0.000 2.386 153 A HA 0.453 4.742 4.320 -0.052 0.000 0.248 153 A C 0.108 177.703 177.584 0.019 0.000 1.082 153 A CA -0.219 51.817 52.037 -0.000 0.000 0.789 153 A CB 0.104 19.105 19.000 0.000 0.000 1.025 153 A HN 0.604 nan 8.150 nan 0.000 0.490 154 K N 2.319 122.736 120.400 0.029 0.000 2.334 154 K HA 0.465 4.754 4.320 -0.052 0.000 0.265 154 K C -2.305 174.339 176.600 0.074 0.000 1.039 154 K CA -2.051 54.270 56.287 0.057 0.000 0.920 154 K CB 1.187 33.735 32.500 0.081 0.000 1.160 154 K HN 0.281 nan 8.250 nan 0.000 0.451 155 P HA -0.127 nan 4.420 nan 0.000 0.216 155 P C 0.864 178.232 177.300 0.112 0.000 1.153 155 P CA 1.213 64.357 63.100 0.072 0.000 0.858 155 P CB 0.258 31.988 31.700 0.050 0.000 0.789 156 G N -0.953 107.922 108.800 0.124 0.000 2.679 156 G HA2 -0.160 3.769 3.960 -0.052 0.000 0.212 156 G HA3 -0.160 3.769 3.960 -0.052 0.000 0.212 156 G C 1.259 176.369 174.900 0.350 0.000 1.137 156 G CA 0.117 45.321 45.100 0.173 0.000 0.787 156 G HN 0.229 nan 8.290 nan 0.000 0.534 157 L N -0.393 121.006 121.223 0.293 0.000 2.477 157 L HA 0.309 4.618 4.340 -0.052 0.000 0.220 157 L C 2.501 179.538 176.870 0.278 0.000 1.106 157 L CA 0.941 55.988 54.840 0.344 0.000 0.851 157 L CB 0.034 42.239 42.059 0.243 0.000 0.994 157 L HN 0.162 nan 8.230 nan 0.000 0.462 158 Q N 0.324 120.250 119.800 0.210 0.000 2.112 158 Q HA -0.259 4.050 4.340 -0.052 0.000 0.206 158 Q C 2.162 178.272 176.000 0.183 0.000 0.987 158 Q CA 1.987 57.879 55.803 0.149 0.000 0.858 158 Q CB -0.091 28.708 28.738 0.102 0.000 0.905 158 Q HN 0.433 nan 8.270 nan 0.000 0.420 159 K N -1.149 119.422 120.400 0.284 0.000 2.103 159 K HA -0.133 4.156 4.320 -0.052 0.000 0.207 159 K C 1.898 178.694 176.600 0.327 0.000 1.048 159 K CA 1.434 57.920 56.287 0.332 0.000 0.930 159 K CB -0.081 32.685 32.500 0.444 0.000 0.716 159 K HN 0.084 nan 8.250 nan 0.000 0.444 160 V N 0.353 120.416 119.914 0.249 0.000 2.307 160 V HA -0.205 3.884 4.120 -0.052 0.000 0.245 160 V C 2.164 178.183 176.094 -0.126 0.000 1.045 160 V CA 1.378 63.656 62.300 -0.037 0.000 1.024 160 V CB -0.233 31.626 31.823 0.059 0.000 0.651 160 V HN 0.085 nan 8.190 nan 0.000 0.449 161 V N 0.318 120.231 119.914 -0.000 0.000 2.332 161 V HA -0.280 3.809 4.120 -0.052 0.000 0.248 161 V C 2.244 178.290 176.094 -0.080 0.000 1.055 161 V CA 2.268 64.545 62.300 -0.039 0.000 1.038 161 V CB -0.673 31.152 31.823 0.003 0.000 0.651 161 V HN 0.561 nan 8.190 nan 0.000 0.450 162 D N -0.717 119.670 120.400 -0.023 0.000 2.264 162 D HA -0.092 4.517 4.640 -0.052 0.000 0.208 162 D C 1.882 178.151 176.300 -0.051 0.000 0.966 162 D CA 0.965 54.953 54.000 -0.019 0.000 0.864 162 D CB 0.075 40.892 40.800 0.029 0.000 0.933 162 D HN 0.365 nan 8.370 nan 0.000 0.499 163 V N 0.564 120.423 119.914 -0.091 0.000 3.541 163 V HA 0.000 4.089 4.120 -0.052 0.000 0.267 163 V C 2.042 177.994 176.094 -0.236 0.000 1.213 163 V CA 0.325 62.545 62.300 -0.133 0.000 1.149 163 V CB -0.186 31.563 31.823 -0.122 0.000 0.822 163 V HN 0.135 nan 8.190 nan 0.000 0.462 164 L N -0.418 120.623 121.223 -0.304 0.000 2.079 164 L HA -0.170 4.139 4.340 -0.052 0.000 0.210 164 L C 2.300 179.037 176.870 -0.222 0.000 1.081 164 L CA 1.780 56.403 54.840 -0.362 0.000 0.752 164 L CB -0.766 41.040 42.059 -0.422 0.000 0.896 164 L HN 0.317 nan 8.230 nan 0.000 0.433 165 D N -0.210 120.098 120.400 -0.152 0.000 2.182 165 D HA -0.161 4.448 4.640 -0.052 0.000 0.201 165 D C 2.325 178.569 176.300 -0.093 0.000 0.986 165 D CA 1.718 55.657 54.000 -0.102 0.000 0.847 165 D CB 0.074 40.831 40.800 -0.072 0.000 0.942 165 D HN 0.361 nan 8.370 nan 0.000 0.467 166 S N 0.065 115.702 115.700 -0.104 0.000 2.562 166 S HA -0.041 4.398 4.470 -0.052 0.000 0.221 166 S C 1.377 175.919 174.600 -0.096 0.000 0.975 166 S CA -0.122 58.026 58.200 -0.085 0.000 0.918 166 S CB -0.378 62.780 63.200 -0.070 0.000 0.772 166 S HN 0.399 nan 8.310 nan 0.000 0.531 167 I N -2.499 117.993 120.570 -0.131 0.000 3.083 167 I HA 0.510 4.649 4.170 -0.052 0.000 0.336 167 I C 0.979 177.033 176.117 -0.105 0.000 1.497 167 I CA -0.729 60.499 61.300 -0.119 0.000 0.936 167 I CB 0.419 38.323 38.000 -0.160 0.000 1.671 167 I HN -0.061 nan 8.210 nan 0.000 0.535 168 K N 1.648 121.996 120.400 -0.086 0.000 2.152 168 K HA -0.058 4.231 4.320 -0.052 0.000 0.206 168 K C 0.687 177.261 176.600 -0.043 0.000 1.048 168 K CA 1.836 58.082 56.287 -0.068 0.000 0.933 168 K CB 0.116 32.584 32.500 -0.053 0.000 0.721 168 K HN 0.718 nan 8.250 nan 0.000 0.447 169 T N -1.970 112.564 114.554 -0.034 0.000 2.942 169 T HA 0.241 4.560 4.350 -0.052 0.000 0.289 169 T C -0.656 174.030 174.700 -0.022 0.000 1.044 169 T CA -1.111 60.977 62.100 -0.019 0.000 1.023 169 T CB 1.934 70.794 68.868 -0.013 0.000 1.123 169 T HN 0.037 nan 8.240 nan 0.000 0.512 170 K N 0.112 120.501 120.400 -0.018 0.000 2.511 170 K HA 0.298 4.587 4.320 -0.052 0.000 0.280 170 K C 1.402 177.980 176.600 -0.037 0.000 1.008 170 K CA 1.360 57.625 56.287 -0.037 0.000 1.050 170 K CB -0.630 31.840 32.500 -0.050 0.000 0.889 170 K HN 1.154 nan 8.250 nan 0.000 0.484 171 G N 3.174 111.950 108.800 -0.039 0.000 2.217 171 G HA2 -0.244 3.685 3.960 -0.052 0.000 0.246 171 G HA3 -0.244 3.685 3.960 -0.052 0.000 0.246 171 G C -0.218 174.663 174.900 -0.031 0.000 0.990 171 G CA 0.008 45.088 45.100 -0.032 0.000 0.627 171 G HN 0.597 nan 8.290 nan 0.000 0.522 172 K N 1.303 121.682 120.400 -0.035 0.000 2.270 172 K HA 0.527 4.816 4.320 -0.052 0.000 0.276 172 K C 0.368 176.938 176.600 -0.049 0.000 1.023 172 K CA 0.655 56.917 56.287 -0.040 0.000 0.955 172 K CB 1.342 33.814 32.500 -0.047 0.000 0.975 172 K HN 0.615 nan 8.250 nan 0.000 0.471 173 S N 0.000 115.671 115.700 -0.049 0.000 2.595 173 S HA 0.819 5.258 4.470 -0.052 0.000 0.281 173 S C -1.283 173.286 174.600 -0.052 0.000 1.117 173 S CA -0.995 57.171 58.200 -0.056 0.000 0.873 173 S CB 2.190 65.363 63.200 -0.045 0.000 1.108 173 S HN 0.651 nan 8.310 nan 0.000 0.477 174 A N 1.138 123.925 122.820 -0.056 0.000 2.515 174 A HA 0.686 4.975 4.320 -0.052 0.000 0.298 174 A C -1.245 176.348 177.584 0.014 0.000 1.059 174 A CA -0.830 51.191 52.037 -0.026 0.000 0.698 174 A CB 0.956 19.932 19.000 -0.040 0.000 1.289 174 A HN 0.810 nan 8.150 nan 0.000 0.404 175 D N 0.437 120.856 120.400 0.032 0.000 2.443 175 D HA 0.292 4.901 4.640 -0.052 0.000 0.239 175 D C -1.139 175.249 176.300 0.148 0.000 1.136 175 D CA 1.341 55.371 54.000 0.050 0.000 0.879 175 D CB 0.646 41.458 40.800 0.020 0.000 1.195 175 D HN 0.340 nan 8.370 nan 0.000 0.443 176 F N 1.713 121.608 119.950 -0.090 0.000 2.872 176 F HA 0.082 4.585 4.527 -0.041 0.000 0.363 176 F C -0.229 175.523 175.800 -0.079 0.000 1.357 176 F CA -0.540 57.403 58.000 -0.095 0.000 1.174 176 F CB 0.491 39.395 39.000 -0.161 0.000 1.860 176 F HN 0.107 nan 8.300 nan 0.000 0.615 177 T N -1.105 113.307 114.554 -0.237 0.000 2.927 177 T HA 0.392 4.711 4.350 -0.052 0.000 0.281 177 T C 0.325 174.891 174.700 -0.224 0.000 0.998 177 T CA -0.338 61.651 62.100 -0.185 0.000 1.019 177 T CB 1.363 70.176 68.868 -0.091 0.000 1.061 177 T HN 0.469 nan 8.240 nan 0.000 0.518 178 N N -1.098 117.530 118.700 -0.121 0.000 2.754 178 N HA -0.178 4.531 4.740 -0.052 0.000 0.248 178 N C -1.100 174.369 175.510 -0.068 0.000 1.093 178 N CA 0.475 53.480 53.050 -0.074 0.000 0.699 178 N CB -1.778 36.666 38.487 -0.071 0.000 1.016 178 N HN 0.645 nan 8.380 nan 0.000 0.552 179 F N 1.377 121.205 119.950 -0.205 0.000 2.408 179 F HA 0.393 4.894 4.527 -0.043 0.000 0.344 179 F C 0.117 175.994 175.800 0.128 0.000 1.112 179 F CA -1.092 56.850 58.000 -0.097 0.000 1.096 179 F CB 0.880 39.804 39.000 -0.127 0.000 1.129 179 F HN -0.024 nan 8.300 nan 0.000 0.486 180 D N 8.302 128.266 120.400 -0.727 0.000 2.392 180 D HA 0.300 4.909 4.640 -0.052 0.000 0.228 180 D C -1.901 174.103 176.300 -0.493 0.000 1.074 180 D CA -2.527 51.254 54.000 -0.366 0.000 0.838 180 D CB 1.895 42.554 40.800 -0.234 0.000 1.067 180 D HN 0.290 nan 8.370 nan 0.000 0.511 181 P HA -0.014 nan 4.420 nan 0.000 0.237 181 P C 0.980 178.318 177.300 0.063 0.000 1.178 181 P CA 0.275 63.404 63.100 0.049 0.000 0.766 181 P CB 0.419 32.112 31.700 -0.012 0.000 0.876 182 R N -0.156 120.381 120.500 0.061 0.000 2.189 182 R HA 0.012 4.321 4.340 -0.052 0.000 0.223 182 R C 2.366 178.679 176.300 0.022 0.000 1.092 182 R CA 1.181 57.333 56.100 0.086 0.000 0.989 182 R CB -0.874 29.459 30.300 0.054 0.000 0.876 182 R HN 0.224 nan 8.270 nan 0.000 0.457 183 G N 0.227 109.006 108.800 -0.035 0.000 2.776 183 G HA2 -0.084 3.845 3.960 -0.052 0.000 0.209 183 G HA3 -0.084 3.845 3.960 -0.052 0.000 0.209 183 G C 1.096 176.032 174.900 0.060 0.000 1.145 183 G CA 0.105 45.203 45.100 -0.003 0.000 0.791 183 G HN 0.177 nan 8.290 nan 0.000 0.530 184 L N -0.094 121.169 121.223 0.068 0.000 2.693 184 L HA 0.390 4.699 4.340 -0.052 0.000 0.235 184 L C 0.516 177.416 176.870 0.050 0.000 1.127 184 L CA -0.202 54.686 54.840 0.080 0.000 0.914 184 L CB 0.142 42.215 42.059 0.024 0.000 1.193 184 L HN 0.056 nan 8.230 nan 0.000 0.502 185 L N 1.389 122.636 121.223 0.040 0.000 2.375 185 L HA 0.357 4.666 4.340 -0.052 0.000 0.271 185 L C -1.811 175.067 176.870 0.013 0.000 1.107 185 L CA -1.819 53.032 54.840 0.019 0.000 0.806 185 L CB 0.511 42.572 42.059 0.002 0.000 1.146 185 L HN -0.142 nan 8.230 nan 0.000 0.447 186 P HA 0.050 nan 4.420 nan 0.000 0.279 186 P C 0.159 177.449 177.300 -0.017 0.000 1.282 186 P CA -0.426 62.673 63.100 -0.002 0.000 0.788 186 P CB 0.894 32.590 31.700 -0.008 0.000 1.139 187 E N -0.283 119.904 120.200 -0.021 0.000 2.072 187 E HA -0.072 4.247 4.350 -0.052 0.000 0.190 187 E C 0.511 177.085 176.600 -0.043 0.000 0.982 187 E CA 0.603 56.986 56.400 -0.029 0.000 0.803 187 E CB 0.003 29.688 29.700 -0.026 0.000 0.755 187 E HN 0.364 nan 8.360 nan 0.000 0.453 188 S N -0.438 115.228 115.700 -0.058 0.000 2.585 188 S HA 0.289 4.728 4.470 -0.052 0.000 0.277 188 S C 0.376 174.933 174.600 -0.071 0.000 1.241 188 S CA -0.669 57.485 58.200 -0.077 0.000 1.041 188 S CB 1.027 64.153 63.200 -0.123 0.000 0.987 188 S HN 0.297 nan 8.310 nan 0.000 0.512 189 L N 2.710 123.901 121.223 -0.054 0.000 2.872 189 L HA 0.338 4.647 4.340 -0.052 0.000 0.245 189 L C -0.235 176.671 176.870 0.061 0.000 1.211 189 L CA -0.342 54.491 54.840 -0.012 0.000 1.013 189 L CB 0.013 42.062 42.059 -0.017 0.000 1.326 189 L HN 0.520 nan 8.230 nan 0.000 0.525 190 D N 1.263 121.621 120.400 -0.069 0.000 2.443 190 D HA 0.231 4.840 4.640 -0.052 0.000 0.239 190 D C -0.429 175.815 176.300 -0.093 0.000 1.136 190 D CA 0.745 54.651 54.000 -0.157 0.000 0.879 190 D CB 0.733 41.219 40.800 -0.523 0.000 1.195 190 D HN 0.134 nan 8.370 nan 0.000 0.443 191 Y N -1.436 118.821 120.300 -0.072 0.000 2.670 191 Y HA 0.613 5.132 4.550 -0.051 0.000 0.334 191 Y C -1.356 174.536 175.900 -0.013 0.000 1.185 191 Y CA -1.455 56.599 58.100 -0.076 0.000 1.053 191 Y CB 0.998 39.459 38.460 0.002 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.524 122.092 121.300 0.447 0.000 2.639 192 W HA 0.643 5.271 4.660 -0.053 0.000 0.347 192 W C -0.754 176.022 176.519 0.428 0.000 1.067 192 W CA -0.759 56.782 57.345 0.327 0.000 1.218 192 W CB 2.239 31.854 29.460 0.259 0.000 1.393 192 W HN 0.703 nan 8.180 nan 0.000 0.557 193 T N 1.970 116.890 114.554 0.610 0.000 2.956 193 T HA 0.618 4.937 4.350 -0.052 0.000 0.312 193 T C -1.723 173.244 174.700 0.445 0.000 1.151 193 T CA -0.246 62.126 62.100 0.454 0.000 1.024 193 T CB 1.289 70.375 68.868 0.363 0.000 1.140 193 T HN 0.337 nan 8.240 nan 0.000 0.473 194 Y N 1.929 122.367 120.300 0.229 0.000 2.656 194 Y HA 0.808 5.327 4.550 -0.052 0.000 0.334 194 Y C -3.288 172.742 175.900 0.216 0.000 1.179 194 Y CA -2.661 55.551 58.100 0.186 0.000 1.050 194 Y CB 0.656 39.207 38.460 0.152 0.000 1.308 194 Y HN 0.390 nan 8.280 nan 0.000 0.456 195 P HA 0.547 nan 4.420 nan 0.000 0.292 195 P C -0.493 176.866 177.300 0.099 0.000 1.287 195 P CA 0.282 63.403 63.100 0.036 0.000 0.800 195 P CB 1.957 33.717 31.700 0.100 0.000 0.945 196 G N 1.574 110.431 108.800 0.094 0.000 2.896 196 G HA2 0.648 4.577 3.960 -0.052 0.000 0.247 196 G HA3 0.648 4.577 3.960 -0.052 0.000 0.247 196 G C -0.999 174.066 174.900 0.276 0.000 1.187 196 G CA -0.377 44.897 45.100 0.290 0.000 0.837 196 G HN 0.638 nan 8.290 nan 0.000 0.559 197 S N -1.473 114.471 115.700 0.405 0.000 2.732 197 S HA 0.736 5.175 4.470 -0.052 0.000 0.293 197 S C -0.442 174.380 174.600 0.370 0.000 1.159 197 S CA -0.759 57.605 58.200 0.274 0.000 0.847 197 S CB 1.073 64.383 63.200 0.182 0.000 1.169 197 S HN 0.612 nan 8.310 nan 0.000 0.501 198 L N 1.300 122.639 121.223 0.193 0.000 2.467 198 L HA 0.263 4.572 4.340 -0.052 0.000 0.270 198 L C 1.745 178.742 176.870 0.212 0.000 1.205 198 L CA 0.184 55.144 54.840 0.200 0.000 0.828 198 L CB 0.699 42.788 42.059 0.050 0.000 1.101 198 L HN 1.109 nan 8.230 nan 0.000 0.479 199 T N -3.839 110.878 114.554 0.271 0.000 3.069 199 T HA 0.100 4.419 4.350 -0.052 0.000 0.252 199 T C 0.477 175.281 174.700 0.173 0.000 1.053 199 T CA 0.112 62.357 62.100 0.241 0.000 0.964 199 T CB -0.164 68.857 68.868 0.255 0.000 1.005 199 T HN 0.726 nan 8.240 nan 0.000 0.532 200 T N -0.968 113.546 114.554 -0.066 0.000 2.916 200 T HA 0.655 4.974 4.350 -0.052 0.000 0.292 200 T C -3.338 170.770 174.700 -0.985 0.000 1.064 200 T CA -2.485 59.227 62.100 -0.647 0.000 1.011 200 T CB 1.515 70.114 68.868 -0.448 0.000 1.152 200 T HN -0.234 nan 8.240 nan 0.000 0.510 201 P HA 0.123 nan 4.420 nan 0.000 0.265 201 P C -1.657 174.987 177.300 -1.092 0.000 1.187 201 P CA -0.945 61.054 63.100 -1.834 0.000 0.766 201 P CB 0.111 30.021 31.700 -2.983 0.000 0.820 202 P HA 0.085 nan 4.420 nan 0.000 0.255 202 P C 0.155 177.201 177.300 -0.424 0.000 1.301 202 P CA 0.227 62.914 63.100 -0.688 0.000 0.817 202 P CB -0.052 31.499 31.700 -0.247 0.000 1.259 203 L N -2.636 118.358 121.223 -0.382 0.000 4.001 203 L HA -0.210 4.099 4.340 -0.052 0.000 0.413 203 L C 0.410 177.247 176.870 -0.055 0.000 1.185 203 L CA 0.101 54.842 54.840 -0.165 0.000 0.963 203 L CB -2.277 39.703 42.059 -0.133 0.000 1.976 203 L HN 0.096 nan 8.230 nan 0.000 0.939 204 L N 0.649 121.833 121.223 -0.065 0.000 2.485 204 L HA 0.031 4.340 4.340 -0.052 0.000 0.275 204 L C 1.244 178.115 176.870 0.003 0.000 1.207 204 L CA 0.387 55.207 54.840 -0.033 0.000 0.855 204 L CB 0.213 42.231 42.059 -0.068 0.000 1.114 204 L HN 0.147 nan 8.230 nan 0.000 0.485 205 E N 2.228 122.436 120.200 0.013 0.000 2.028 205 E HA 0.086 4.405 4.350 -0.052 0.000 0.275 205 E C 0.084 176.691 176.600 0.012 0.000 1.171 205 E CA -0.236 56.187 56.400 0.039 0.000 1.186 205 E CB 0.114 29.843 29.700 0.049 0.000 1.256 205 E HN 0.710 nan 8.360 nan 0.000 0.474 206 C N -1.028 118.267 119.300 -0.008 0.000 3.365 206 C HA 0.429 4.858 4.460 -0.052 0.000 0.266 206 C C 0.304 175.269 174.990 -0.041 0.000 1.631 206 C CA -0.653 58.342 59.018 -0.038 0.000 1.789 206 C CB -0.992 26.694 27.740 -0.090 0.000 3.088 206 C HN 0.135 nan 8.230 nan 0.000 0.547 207 V N 1.827 121.707 119.914 -0.056 0.000 2.513 207 V HA 0.505 4.594 4.120 -0.052 0.000 0.299 207 V C 0.093 176.054 176.094 -0.222 0.000 1.035 207 V CA 0.284 62.464 62.300 -0.200 0.000 0.889 207 V CB 1.878 33.468 31.823 -0.389 0.000 0.988 207 V HN 0.447 nan 8.190 nan 0.000 0.440 208 T N 4.234 118.617 114.554 -0.285 0.000 2.738 208 T HA 0.320 4.639 4.350 -0.052 0.000 0.298 208 T C -0.555 173.893 174.700 -0.421 0.000 0.962 208 T CA -0.073 61.870 62.100 -0.262 0.000 0.972 208 T CB 0.145 68.879 68.868 -0.224 0.000 0.928 208 T HN 0.559 nan 8.240 nan 0.000 0.474 209 W N 3.379 124.453 121.300 -0.377 0.000 2.272 209 W HA 0.561 5.187 4.660 -0.056 0.000 0.318 209 W C 0.032 176.420 176.519 -0.218 0.000 1.255 209 W CA -0.733 56.405 57.345 -0.345 0.000 1.200 209 W CB 0.570 29.666 29.460 -0.607 0.000 1.170 209 W HN 0.457 nan 8.180 nan 0.000 0.549 210 I N 4.447 125.049 120.570 0.054 0.000 2.466 210 I HA 0.195 4.334 4.170 -0.052 0.000 0.279 210 I C -0.872 175.317 176.117 0.119 0.000 1.033 210 I CA -0.836 60.464 61.300 0.000 0.000 1.123 210 I CB 0.872 38.696 38.000 -0.294 0.000 1.237 210 I HN -0.093 nan 8.210 nan 0.000 0.460 211 V N 6.881 126.948 119.914 0.255 0.000 2.370 211 V HA 0.385 4.474 4.120 -0.052 0.000 0.283 211 V C 0.334 176.592 176.094 0.274 0.000 1.023 211 V CA -0.599 61.816 62.300 0.193 0.000 0.857 211 V CB 1.688 33.602 31.823 0.151 0.000 0.985 211 V HN 0.486 nan 8.190 nan 0.000 0.443 212 L N 4.497 125.783 121.223 0.106 0.000 2.380 212 L HA 0.313 4.622 4.340 -0.052 0.000 0.273 212 L C 1.657 178.602 176.870 0.124 0.000 1.138 212 L CA -0.120 54.763 54.840 0.072 0.000 0.832 212 L CB 0.645 42.707 42.059 0.004 0.000 1.124 212 L HN 0.721 nan 8.230 nan 0.000 0.454 213 K N 2.492 122.817 120.400 -0.126 0.000 2.097 213 K HA -0.086 4.203 4.320 -0.052 0.000 0.205 213 K C 0.662 177.271 176.600 0.016 0.000 1.050 213 K CA 0.989 57.149 56.287 -0.211 0.000 0.938 213 K CB 0.258 32.247 32.500 -0.852 0.000 0.718 213 K HN 0.627 nan 8.250 nan 0.000 0.442 214 E N 1.956 122.125 120.200 -0.052 0.000 2.194 214 E HA 0.173 4.492 4.350 -0.052 0.000 0.284 214 E C -2.418 174.208 176.600 0.043 0.000 1.035 214 E CA -2.744 53.649 56.400 -0.011 0.000 0.836 214 E CB 1.127 30.792 29.700 -0.057 0.000 1.070 214 E HN 0.115 nan 8.360 nan 0.000 0.401 215 P HA 0.173 nan 4.420 nan 0.000 0.276 215 P C -0.529 176.800 177.300 0.049 0.000 1.252 215 P CA -0.229 62.890 63.100 0.031 0.000 0.802 215 P CB 0.534 32.204 31.700 -0.050 0.000 1.035 216 I N -2.868 117.743 120.570 0.068 0.000 2.707 216 I HA 0.617 4.756 4.170 -0.052 0.000 0.309 216 I C -0.340 175.827 176.117 0.083 0.000 1.001 216 I CA -0.687 60.656 61.300 0.072 0.000 1.129 216 I CB 1.884 39.934 38.000 0.084 0.000 1.308 216 I HN 0.024 nan 8.210 nan 0.000 0.466 217 S N 2.798 118.538 115.700 0.067 0.000 2.525 217 S HA 0.718 5.157 4.470 -0.052 0.000 0.290 217 S C -0.300 174.326 174.600 0.043 0.000 1.152 217 S CA -0.649 57.587 58.200 0.059 0.000 1.072 217 S CB 1.793 65.019 63.200 0.043 0.000 1.027 217 S HN 0.640 nan 8.310 nan 0.000 0.500 218 V N 0.548 120.474 119.914 0.020 0.000 3.040 218 V HA 0.895 4.984 4.120 -0.052 0.000 0.312 218 V C 0.016 176.081 176.094 -0.047 0.000 1.115 218 V CA -1.080 61.204 62.300 -0.027 0.000 0.998 218 V CB 1.578 33.348 31.823 -0.088 0.000 1.042 218 V HN 0.857 nan 8.190 nan 0.000 0.433 219 S N 1.004 116.664 115.700 -0.067 0.000 2.652 219 S HA 0.347 4.786 4.470 -0.052 0.000 0.270 219 S C 1.337 175.879 174.600 -0.097 0.000 1.243 219 S CA 0.375 58.539 58.200 -0.061 0.000 0.999 219 S CB 1.285 64.457 63.200 -0.047 0.000 0.973 219 S HN 1.347 nan 8.310 nan 0.000 0.544 220 S N 0.588 116.245 115.700 -0.070 0.000 2.374 220 S HA -0.171 4.268 4.470 -0.052 0.000 0.227 220 S C 1.568 176.108 174.600 -0.101 0.000 1.037 220 S CA 1.932 60.087 58.200 -0.075 0.000 1.024 220 S CB -0.854 62.321 63.200 -0.043 0.000 0.861 220 S HN 0.798 nan 8.310 nan 0.000 0.456 221 E N 1.017 121.164 120.200 -0.088 0.000 2.106 221 E HA -0.084 4.235 4.350 -0.052 0.000 0.192 221 E C 2.361 178.877 176.600 -0.140 0.000 0.984 221 E CA 1.097 57.443 56.400 -0.090 0.000 0.806 221 E CB -0.232 29.430 29.700 -0.063 0.000 0.750 221 E HN 0.619 nan 8.360 nan 0.000 0.458 222 Q N 0.007 119.701 119.800 -0.176 0.000 2.020 222 Q HA -0.111 4.198 4.340 -0.052 0.000 0.202 222 Q C 2.256 177.953 176.000 -0.505 0.000 0.982 222 Q CA 1.606 57.245 55.803 -0.273 0.000 0.838 222 Q CB -0.081 28.510 28.738 -0.244 0.000 0.899 222 Q HN 0.197 nan 8.270 nan 0.000 0.423 223 V N 1.256 120.850 119.914 -0.532 0.000 2.490 223 V HA -0.240 3.849 4.120 -0.052 0.000 0.250 223 V C 2.228 178.079 176.094 -0.406 0.000 1.061 223 V CA 1.284 63.162 62.300 -0.703 0.000 1.064 223 V CB -0.583 30.999 31.823 -0.402 0.000 0.670 223 V HN 0.321 nan 8.190 nan 0.000 0.461 224 L N -0.280 120.807 121.223 -0.228 0.000 2.043 224 L HA -0.243 4.066 4.340 -0.052 0.000 0.212 224 L C 2.631 179.440 176.870 -0.101 0.000 1.075 224 L CA 1.843 56.614 54.840 -0.115 0.000 0.752 224 L CB -0.554 41.460 42.059 -0.076 0.000 0.891 224 L HN 0.288 nan 8.230 nan 0.000 0.432 225 K N -0.960 119.361 120.400 -0.132 0.000 2.209 225 K HA -0.152 4.137 4.320 -0.052 0.000 0.204 225 K C 2.020 178.602 176.600 -0.031 0.000 1.048 225 K CA 1.065 57.305 56.287 -0.078 0.000 0.940 225 K CB -0.146 32.306 32.500 -0.080 0.000 0.729 225 K HN 0.109 nan 8.250 nan 0.000 0.451 226 F N 1.401 121.109 119.950 -0.404 0.000 2.171 226 F HA -0.086 4.417 4.527 -0.040 0.000 0.300 226 F C 1.950 177.536 175.800 -0.357 0.000 1.090 226 F CA 1.077 58.676 58.000 -0.669 0.000 1.293 226 F CB -0.556 37.611 39.000 -1.388 0.000 1.013 226 F HN -0.065 nan 8.300 nan 0.000 0.486 227 R N 0.230 120.754 120.500 0.040 0.000 2.339 227 R HA -0.060 4.249 4.340 -0.052 0.000 0.199 227 R C 1.560 177.930 176.300 0.118 0.000 1.018 227 R CA 0.451 56.677 56.100 0.210 0.000 1.036 227 R CB -0.181 30.216 30.300 0.162 0.000 0.899 227 R HN 0.289 nan 8.270 nan 0.000 0.473 228 K N 0.232 120.660 120.400 0.046 0.000 2.393 228 K HA 0.131 4.420 4.320 -0.052 0.000 0.193 228 K C 0.491 177.091 176.600 -0.000 0.000 1.026 228 K CA 0.072 56.366 56.287 0.012 0.000 1.064 228 K CB 0.335 32.825 32.500 -0.017 0.000 0.833 228 K HN 0.074 nan 8.250 nan 0.000 0.521 229 L N 1.104 122.336 121.223 0.015 0.000 2.476 229 L HA 0.053 4.362 4.340 -0.052 0.000 0.255 229 L C 0.156 177.005 176.870 -0.035 0.000 1.218 229 L CA -0.005 54.833 54.840 -0.004 0.000 0.819 229 L CB 0.290 42.383 42.059 0.057 0.000 1.119 229 L HN 0.109 nan 8.230 nan 0.000 0.485 230 N N -0.895 117.775 118.700 -0.049 0.000 2.240 230 N HA 0.278 4.987 4.740 -0.052 0.000 0.302 230 N C -0.088 175.392 175.510 -0.050 0.000 1.106 230 N CA -0.704 52.312 53.050 -0.058 0.000 0.778 230 N CB 1.801 40.286 38.487 -0.002 0.000 1.431 230 N HN 0.335 nan 8.380 nan 0.000 0.479 231 F N 0.558 120.525 119.950 0.028 0.000 2.234 231 F HA -0.035 4.438 4.527 -0.090 0.000 0.296 231 F C 1.696 177.462 175.800 -0.057 0.000 1.089 231 F CA 0.374 58.361 58.000 -0.020 0.000 1.343 231 F CB -0.248 38.751 39.000 -0.001 0.000 1.040 231 F HN 0.500 nan 8.300 nan 0.000 0.498 232 N N 0.750 119.553 118.700 0.172 0.000 2.354 232 N HA 0.166 4.875 4.740 -0.052 0.000 0.246 232 N C 0.445 175.975 175.510 0.033 0.000 1.285 232 N CA 0.270 53.367 53.050 0.079 0.000 0.925 232 N CB 0.655 39.188 38.487 0.076 0.000 1.174 232 N HN 0.106 nan 8.380 nan 0.000 0.478 233 G N -0.735 108.074 108.800 0.014 0.000 2.504 233 G HA2 0.127 4.056 3.960 -0.052 0.000 0.288 233 G HA3 0.127 4.056 3.960 -0.052 0.000 0.288 233 G C -0.381 174.522 174.900 0.004 0.000 1.182 233 G CA -0.561 44.539 45.100 0.000 0.000 0.894 233 G HN 0.750 nan 8.290 nan 0.000 0.521 234 E N -0.580 119.618 120.200 -0.002 0.000 2.452 234 E HA 0.294 4.613 4.350 -0.052 0.000 0.261 234 E C 1.413 178.014 176.600 0.001 0.000 0.987 234 E CA 1.060 57.459 56.400 -0.002 0.000 0.926 234 E CB 0.081 29.776 29.700 -0.007 0.000 0.934 234 E HN 1.049 nan 8.360 nan 0.000 0.452 235 G N 3.252 112.054 108.800 0.003 0.000 2.162 235 G HA2 -0.307 3.622 3.960 -0.052 0.000 0.260 235 G HA3 -0.307 3.622 3.960 -0.052 0.000 0.260 235 G C -0.106 174.799 174.900 0.009 0.000 0.976 235 G CA 0.647 45.750 45.100 0.005 0.000 0.655 235 G HN 0.582 nan 8.290 nan 0.000 0.533 236 E N 0.358 120.565 120.200 0.013 0.000 2.232 236 E HA 0.526 4.845 4.350 -0.052 0.000 0.264 236 E C -2.460 174.155 176.600 0.025 0.000 0.973 236 E CA -2.262 54.149 56.400 0.018 0.000 0.849 236 E CB 1.192 30.905 29.700 0.022 0.000 1.198 236 E HN 0.093 nan 8.360 nan 0.000 0.407 237 P HA -0.049 nan 4.420 nan 0.000 0.265 237 P C -0.835 176.493 177.300 0.048 0.000 1.193 237 P CA 0.185 63.306 63.100 0.034 0.000 0.765 237 P CB 0.397 32.118 31.700 0.034 0.000 0.823 238 E N 2.570 122.798 120.200 0.047 0.000 2.324 238 E HA 0.046 4.365 4.350 -0.052 0.000 0.271 238 E C -0.613 176.035 176.600 0.080 0.000 1.028 238 E CA -0.161 56.272 56.400 0.055 0.000 0.890 238 E CB 0.310 30.034 29.700 0.040 0.000 1.004 238 E HN 0.388 nan 8.360 nan 0.000 0.431 239 E N 4.960 125.226 120.200 0.109 0.000 2.279 239 E HA 0.261 4.580 4.350 -0.052 0.000 0.252 239 E C -0.629 176.054 176.600 0.138 0.000 0.894 239 E CA -0.463 56.042 56.400 0.175 0.000 0.785 239 E CB 1.271 31.134 29.700 0.273 0.000 1.237 239 E HN 0.411 nan 8.360 nan 0.000 0.418 240 L N 2.748 124.021 121.223 0.083 0.000 2.456 240 L HA 0.180 4.489 4.340 -0.052 0.000 0.272 240 L C 0.547 177.259 176.870 -0.264 0.000 1.189 240 L CA -0.005 54.822 54.840 -0.021 0.000 0.846 240 L CB 0.411 42.495 42.059 0.042 0.000 1.111 240 L HN 0.583 nan 8.230 nan 0.000 0.475 241 M N 5.661 124.984 119.600 -0.463 0.000 2.557 241 M HA 0.334 4.783 4.480 -0.052 0.000 0.328 241 M C -0.815 175.291 176.300 -0.323 0.000 1.423 241 M CA -0.328 54.342 55.300 -1.050 0.000 1.418 241 M CB -0.076 32.189 32.600 -0.559 0.000 1.381 241 M HN 0.454 nan 8.290 nan 0.000 0.467 242 V N 0.952 120.683 119.914 -0.304 0.000 3.114 242 V HA 0.562 4.651 4.120 -0.052 0.000 0.308 242 V C -0.460 175.618 176.094 -0.028 0.000 1.168 242 V CA -0.956 61.325 62.300 -0.032 0.000 1.015 242 V CB 1.959 33.881 31.823 0.165 0.000 1.050 242 V HN 0.741 nan 8.190 nan 0.000 0.433 243 D N 2.217 122.622 120.400 0.008 0.000 2.689 243 D HA -0.151 4.458 4.640 -0.052 0.000 0.237 243 D C 0.185 176.258 176.300 -0.378 0.000 1.148 243 D CA 1.413 55.426 54.000 0.021 0.000 0.656 243 D CB -0.941 39.875 40.800 0.027 0.000 1.050 243 D HN 1.066 nan 8.370 nan 0.000 0.426 244 N N 0.437 118.846 118.700 -0.486 0.000 2.994 244 N HA 0.098 4.807 4.740 -0.052 0.000 0.306 244 N C -0.112 175.096 175.510 -0.503 0.000 1.348 244 N CA -0.598 51.742 53.050 -1.183 0.000 1.109 244 N CB -0.427 37.581 38.487 -0.799 0.000 1.415 244 N HN 0.444 nan 8.380 nan 0.000 0.529 245 W N -0.525 120.625 121.300 -0.249 0.000 2.844 245 W HA 0.548 5.177 4.660 -0.052 0.000 0.340 245 W C -0.636 176.003 176.519 0.199 0.000 1.093 245 W CA -1.062 56.327 57.345 0.073 0.000 1.212 245 W CB 0.854 30.346 29.460 0.055 0.000 1.422 245 W HN -0.110 nan 8.180 nan 0.000 0.515 246 R N 3.559 124.295 120.500 0.394 0.000 2.368 246 R HA 0.436 4.745 4.340 -0.052 0.000 0.302 246 R C -2.188 174.261 176.300 0.248 0.000 1.002 246 R CA -1.492 54.709 56.100 0.169 0.000 0.929 246 R CB 1.432 31.834 30.300 0.170 0.000 1.073 246 R HN 0.132 nan 8.270 nan 0.000 0.464 247 P HA 0.069 nan 4.420 nan 0.000 0.272 247 P C -1.027 176.310 177.300 0.062 0.000 1.240 247 P CA -0.344 62.893 63.100 0.229 0.000 0.791 247 P CB 0.551 32.333 31.700 0.135 0.000 0.978 248 A N 1.894 124.734 122.820 0.033 0.000 2.540 248 A HA 0.124 4.413 4.320 -0.052 0.000 0.239 248 A C 0.388 177.943 177.584 -0.048 0.000 1.061 248 A CA 0.221 52.229 52.037 -0.047 0.000 0.758 248 A CB -0.497 18.470 19.000 -0.055 0.000 0.991 248 A HN 0.420 nan 8.150 nan 0.000 0.502 249 Q N 1.172 120.934 119.800 -0.064 0.000 2.241 249 Q HA 0.487 4.796 4.340 -0.052 0.000 0.262 249 Q C -2.507 173.462 176.000 -0.050 0.000 1.014 249 Q CA -2.064 53.712 55.803 -0.045 0.000 0.885 249 Q CB 0.524 29.249 28.738 -0.022 0.000 1.311 249 Q HN 0.500 nan 8.270 nan 0.000 0.461 250 P HA 0.016 nan 4.420 nan 0.000 0.268 250 P C 0.540 177.821 177.300 -0.032 0.000 1.204 250 P CA -0.181 62.897 63.100 -0.036 0.000 0.768 250 P CB 0.545 32.230 31.700 -0.024 0.000 0.842 251 L N 3.296 124.490 121.223 -0.048 0.000 2.141 251 L HA -0.106 4.203 4.340 -0.052 0.000 0.209 251 L C 1.155 178.022 176.870 -0.005 0.000 1.094 251 L CA 1.622 56.434 54.840 -0.048 0.000 0.763 251 L CB -0.777 41.234 42.059 -0.079 0.000 0.908 251 L HN 0.473 nan 8.230 nan 0.000 0.437 252 K N -1.169 119.228 120.400 -0.004 0.000 1.882 252 K HA -0.387 3.902 4.320 -0.052 0.000 0.199 252 K C 0.501 177.111 176.600 0.017 0.000 1.562 252 K CA 1.658 57.951 56.287 0.009 0.000 0.515 252 K CB -1.281 31.232 32.500 0.021 0.000 0.682 252 K HN 0.295 nan 8.250 nan 0.000 0.843 253 N N 1.735 120.452 118.700 0.028 0.000 2.843 253 N HA 0.044 4.753 4.740 -0.052 0.000 0.284 253 N C -0.881 174.656 175.510 0.046 0.000 1.274 253 N CA 0.006 53.075 53.050 0.032 0.000 1.045 253 N CB 0.134 38.640 38.487 0.032 0.000 1.370 253 N HN 0.133 nan 8.380 nan 0.000 0.525 254 R N 0.129 120.657 120.500 0.047 0.000 2.807 254 R HA 0.308 4.617 4.340 -0.052 0.000 0.276 254 R C -0.892 175.443 176.300 0.057 0.000 0.979 254 R CA -0.835 55.310 56.100 0.075 0.000 0.928 254 R CB 1.859 32.236 30.300 0.128 0.000 1.191 254 R HN 0.203 nan 8.270 nan 0.000 0.471 255 Q N 2.332 122.180 119.800 0.080 0.000 2.333 255 Q HA 0.440 4.749 4.340 -0.052 0.000 0.267 255 Q C -1.223 174.839 176.000 0.104 0.000 1.012 255 Q CA -0.575 55.268 55.803 0.066 0.000 0.824 255 Q CB 1.452 30.224 28.738 0.058 0.000 1.290 255 Q HN 0.553 nan 8.270 nan 0.000 0.449 256 I N 3.724 124.338 120.570 0.073 0.000 2.342 256 I HA 0.309 4.448 4.170 -0.052 0.000 0.291 256 I C -0.152 176.055 176.117 0.151 0.000 1.010 256 I CA -0.504 60.872 61.300 0.128 0.000 1.308 256 I CB 1.169 39.178 38.000 0.014 0.000 1.400 256 I HN 0.535 nan 8.210 nan 0.000 0.488 257 K N 5.060 125.581 120.400 0.201 0.000 2.156 257 K HA 0.795 5.085 4.320 -0.052 0.000 0.254 257 K C -0.666 176.032 176.600 0.163 0.000 0.950 257 K CA -0.721 55.645 56.287 0.131 0.000 0.849 257 K CB 2.136 34.688 32.500 0.086 0.000 1.100 257 K HN 0.662 nan 8.250 nan 0.000 0.434 258 A N 0.623 123.447 122.820 0.007 0.000 2.340 258 A HA 0.303 4.592 4.320 -0.052 0.000 0.331 258 A C 0.592 177.972 177.584 -0.340 0.000 1.140 258 A CA -0.649 51.248 52.037 -0.234 0.000 0.801 258 A CB 1.076 19.752 19.000 -0.541 0.000 1.234 258 A HN 0.763 nan 8.150 nan 0.000 0.469 259 S N 0.305 115.708 115.700 -0.495 0.000 2.593 259 S HA 0.369 4.808 4.470 -0.052 0.000 0.217 259 S C 0.101 174.713 174.600 0.019 0.000 0.966 259 S CA 0.258 58.204 58.200 -0.425 0.000 0.914 259 S CB -0.845 61.747 63.200 -1.013 0.000 0.776 259 S HN 1.200 nan 8.310 nan 0.000 0.523 260 F N 0.093 120.026 119.950 -0.028 0.000 2.664 260 F HA 0.870 5.366 4.527 -0.052 0.000 0.317 260 F C -0.815 174.886 175.800 -0.165 0.000 1.108 260 F CA -1.497 56.455 58.000 -0.080 0.000 0.957 260 F CB 1.010 39.885 39.000 -0.208 0.000 1.365 260 F HN 0.008 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.231 120.400 -0.281 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 261 K CA 0.000 56.068 56.287 -0.364 0.000 0.838 261 K CB 0.000 32.121 32.500 -0.631 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543