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 3du1_1_X DATA FIRST_RESID 0 DATA SEQUENCE HMNVGEILRH YAAGKRNFQH INLQEIELTN ASLTGADLSY ADLRQTRLGK DATA SEQUENCE SNFSHTCLRE ADLSEAILWG IDLSEADLYR AILREADLTG AKLVKTRLEE DATA SEQUENCE ANLIKASLCG ANLNSANLSR CLLFQADLRP SSNQRTDLGY VLLTGADLSY DATA SEQUENCE ADLRAASLHH ANLDGAKLCR ANFGRTIQWG NLAADLSGAS LQGADLSYAN DATA SEQUENCE LESAILRKAN LQGADLTGAI LKDAELKGAI MPDGSIH 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.363 175.328 0.058 0.000 0.993 0 H CA 0.000 56.080 56.048 0.053 0.000 1.023 0 H CB 0.000 29.787 29.762 0.042 0.000 1.292 1 M N 3.135 122.734 119.600 -0.001 0.000 2.268 1 M HA 0.238 4.718 4.480 -0.000 0.000 0.344 1 M C -0.497 175.773 176.300 -0.050 0.000 1.106 1 M CA -0.708 54.588 55.300 -0.008 0.000 1.010 1 M CB 0.911 33.560 32.600 0.081 0.000 1.649 1 M HN 0.582 nan 8.290 nan 0.000 0.443 2 N N 3.115 121.782 118.700 -0.054 0.000 2.447 2 N HA 0.305 5.045 4.740 -0.000 0.000 0.271 2 N C 0.748 176.242 175.510 -0.027 0.000 1.226 2 N CA -0.529 52.490 53.050 -0.052 0.000 0.980 2 N CB 0.146 38.595 38.487 -0.062 0.000 1.206 2 N HN 0.478 nan 8.380 nan 0.000 0.558 3 V N -2.834 117.062 119.914 -0.031 0.000 2.282 3 V HA -0.087 4.032 4.120 -0.000 0.000 0.249 3 V C 2.108 178.187 176.094 -0.025 0.000 1.057 3 V CA 2.088 64.370 62.300 -0.030 0.000 1.032 3 V CB -1.768 30.039 31.823 -0.026 0.000 0.645 3 V HN 0.768 nan 8.190 nan 0.000 0.447 4 G N -0.420 108.367 108.800 -0.021 0.000 2.422 4 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 4 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 4 G C 1.420 176.304 174.900 -0.028 0.000 1.146 4 G CA 0.890 45.976 45.100 -0.023 0.000 0.769 4 G HN 0.629 nan 8.290 nan 0.000 0.547 5 E N -0.226 119.970 120.200 -0.008 0.000 2.038 5 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 5 E C 2.335 179.006 176.600 0.119 0.000 1.000 5 E CA 0.943 57.358 56.400 0.026 0.000 0.803 5 E CB -0.168 29.594 29.700 0.104 0.000 0.750 5 E HN 0.472 nan 8.360 nan 0.000 0.448 6 I N 0.799 121.430 120.570 0.103 0.000 2.252 6 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 6 I C 2.017 178.170 176.117 0.060 0.000 1.102 6 I CA 0.995 62.329 61.300 0.057 0.000 1.385 6 I CB 0.107 37.997 38.000 -0.183 0.000 1.064 6 I HN 0.107 nan 8.210 nan 0.000 0.414 7 L N 0.178 121.406 121.223 0.009 0.000 2.046 7 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 7 L C 2.766 179.686 176.870 0.083 0.000 1.077 7 L CA 1.349 56.205 54.840 0.027 0.000 0.747 7 L CB -0.695 41.357 42.059 -0.012 0.000 0.896 7 L HN 0.199 nan 8.230 nan 0.000 0.432 8 R N -1.074 119.437 120.500 0.018 0.000 2.080 8 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 8 R C 2.403 178.721 176.300 0.030 0.000 1.137 8 R CA 1.308 57.390 56.100 -0.030 0.000 0.943 8 R CB -0.474 29.732 30.300 -0.157 0.000 0.846 8 R HN 0.423 nan 8.270 nan 0.000 0.431 9 H N -0.866 118.310 119.070 0.177 0.000 2.319 9 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 9 H C 1.913 177.415 175.328 0.290 0.000 1.092 9 H CA 1.723 57.914 56.048 0.238 0.000 1.302 9 H CB -0.542 29.447 29.762 0.378 0.000 1.373 9 H HN 0.297 nan 8.280 nan 0.000 0.497 10 Y N 1.253 121.773 120.300 0.367 0.000 2.181 10 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 10 Y C 2.704 178.683 175.900 0.130 0.000 1.146 10 Y CA 1.474 59.737 58.100 0.270 0.000 1.164 10 Y CB -0.298 38.243 38.460 0.135 0.000 0.982 10 Y HN 0.159 nan 8.280 nan 0.000 0.515 11 A N 0.562 123.532 122.820 0.249 0.000 1.940 11 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 11 A C 2.274 179.875 177.584 0.029 0.000 1.176 11 A CA 1.781 53.891 52.037 0.123 0.000 0.631 11 A CB -1.461 17.602 19.000 0.106 0.000 0.814 11 A HN 0.596 nan 8.150 nan 0.000 0.446 12 A N -2.042 120.806 122.820 0.046 0.000 2.248 12 A HA 0.361 4.681 4.320 -0.000 0.000 0.210 12 A C 1.872 179.444 177.584 -0.021 0.000 1.174 12 A CA 1.406 53.456 52.037 0.022 0.000 0.750 12 A CB -0.936 18.098 19.000 0.057 0.000 0.780 12 A HN 1.943 nan 8.150 nan 0.000 0.478 13 G N -1.023 107.727 108.800 -0.084 0.000 2.176 13 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 13 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 13 G C 0.248 175.057 174.900 -0.153 0.000 0.986 13 G CA 0.324 45.333 45.100 -0.153 0.000 0.643 13 G HN 0.734 nan 8.290 nan 0.000 0.522 14 K N 0.383 120.731 120.400 -0.086 0.000 2.401 14 K HA 0.438 4.758 4.320 -0.000 0.000 0.278 14 K C 1.206 177.698 176.600 -0.180 0.000 1.018 14 K CA -0.202 55.991 56.287 -0.156 0.000 0.981 14 K CB 0.275 32.692 32.500 -0.139 0.000 0.933 14 K HN 0.076 nan 8.250 nan 0.000 0.477 15 R N 1.768 122.103 120.500 -0.275 0.000 2.507 15 R HA 0.033 4.372 4.340 -0.000 0.000 0.230 15 R C -0.140 176.022 176.300 -0.229 0.000 0.897 15 R CA -0.084 55.955 56.100 -0.102 0.000 1.006 15 R CB -0.347 29.926 30.300 -0.045 0.000 1.341 15 R HN 0.575 nan 8.270 nan 0.000 0.604 16 N N 1.250 119.688 118.700 -0.436 0.000 2.448 16 N HA 0.045 4.785 4.740 -0.000 0.000 0.250 16 N C -0.782 174.397 175.510 -0.552 0.000 1.136 16 N CA 0.076 52.925 53.050 -0.335 0.000 0.953 16 N CB -0.165 38.201 38.487 -0.202 0.000 1.251 16 N HN -0.050 nan 8.380 nan 0.000 0.502 17 F N 0.830 120.807 119.950 0.046 0.000 2.855 17 F HA 0.271 4.798 4.527 -0.000 0.000 0.317 17 F C 0.934 176.774 175.800 0.068 0.000 1.169 17 F CA -0.641 57.392 58.000 0.054 0.000 1.299 17 F CB 0.216 39.257 39.000 0.067 0.000 0.962 17 F HN 0.209 nan 8.300 nan 0.000 0.506 18 Q N 0.701 120.600 119.800 0.165 0.000 2.361 18 Q HA 0.000 4.340 4.340 -0.000 0.000 0.276 18 Q C 0.350 176.483 176.000 0.222 0.000 1.022 18 Q CA 0.640 56.520 55.803 0.128 0.000 0.898 18 Q CB 0.232 29.053 28.738 0.137 0.000 1.246 18 Q HN 0.453 nan 8.270 nan 0.000 0.410 19 H N -1.200 118.002 119.070 0.220 0.000 3.641 19 H HA -0.193 4.362 4.556 -0.000 0.000 0.193 19 H C -0.037 175.374 175.328 0.139 0.000 1.013 19 H CA 0.679 56.833 56.048 0.178 0.000 1.212 19 H CB -1.401 28.436 29.762 0.126 0.000 1.089 19 H HN 0.554 nan 8.280 nan 0.000 0.339 20 I N 2.077 122.789 120.570 0.236 0.000 2.634 20 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 20 I C 1.261 177.470 176.117 0.153 0.000 1.124 20 I CA 0.230 61.649 61.300 0.198 0.000 1.417 20 I CB 0.596 38.731 38.000 0.224 0.000 1.396 20 I HN 0.073 nan 8.210 nan 0.000 0.571 21 N N 7.158 125.944 118.700 0.143 0.000 2.437 21 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 21 N C -0.407 175.162 175.510 0.097 0.000 1.041 21 N CA -0.116 53.007 53.050 0.122 0.000 0.940 21 N CB 0.528 39.099 38.487 0.140 0.000 1.133 21 N HN 0.532 nan 8.380 nan 0.000 0.506 22 L N 2.239 123.500 121.223 0.063 0.000 3.017 22 L HA 0.270 4.609 4.340 -0.000 0.000 0.255 22 L C 0.481 177.359 176.870 0.013 0.000 1.247 22 L CA -0.309 54.548 54.840 0.029 0.000 1.038 22 L CB -0.046 42.020 42.059 0.012 0.000 1.380 22 L HN 0.405 nan 8.230 nan 0.000 0.548 23 Q N 1.319 121.137 119.800 0.030 0.000 2.283 23 Q HA -0.084 4.256 4.340 -0.000 0.000 0.301 23 Q C 0.358 176.356 176.000 -0.002 0.000 1.063 23 Q CA 0.726 56.537 55.803 0.012 0.000 0.952 23 Q CB 0.236 28.992 28.738 0.031 0.000 1.166 23 Q HN 0.273 nan 8.270 nan 0.000 0.381 24 E N -0.213 119.971 120.200 -0.026 0.000 3.799 24 E HA -0.286 4.064 4.350 -0.000 0.000 0.320 24 E C -0.049 176.529 176.600 -0.037 0.000 0.760 24 E CA 0.400 56.779 56.400 -0.034 0.000 1.153 24 E CB -1.142 28.548 29.700 -0.018 0.000 1.589 24 E HN 0.627 nan 8.360 nan 0.000 0.448 25 I N 1.591 122.139 120.570 -0.036 0.000 2.813 25 I HA -0.030 4.139 4.170 -0.000 0.000 0.287 25 I C 0.603 176.695 176.117 -0.043 0.000 1.196 25 I CA 0.616 61.895 61.300 -0.036 0.000 1.421 25 I CB 0.485 38.467 38.000 -0.031 0.000 1.365 25 I HN 0.073 nan 8.210 nan 0.000 0.591 26 E N 7.184 127.364 120.200 -0.032 0.000 2.129 26 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 26 E C -0.886 175.705 176.600 -0.014 0.000 0.900 26 E CA -0.468 55.915 56.400 -0.029 0.000 0.755 26 E CB 0.980 30.669 29.700 -0.019 0.000 1.117 26 E HN 0.641 nan 8.360 nan 0.000 0.410 27 L N 4.186 125.406 121.223 -0.005 0.000 3.347 27 L HA 0.202 4.541 4.340 -0.000 0.000 0.306 27 L C -0.170 176.723 176.870 0.040 0.000 1.301 27 L CA -0.272 54.581 54.840 0.021 0.000 0.985 27 L CB 1.114 43.210 42.059 0.063 0.000 1.400 27 L HN 0.494 nan 8.230 nan 0.000 0.601 28 T N 0.899 115.471 114.554 0.030 0.000 2.908 28 T HA 0.003 4.352 4.350 -0.000 0.000 0.301 28 T C 0.920 175.653 174.700 0.055 0.000 1.019 28 T CA 0.305 62.438 62.100 0.054 0.000 1.152 28 T CB 0.238 69.149 68.868 0.072 0.000 0.966 28 T HN 0.444 nan 8.240 nan 0.000 0.540 29 N N -1.245 117.496 118.700 0.068 0.000 2.936 29 N HA -0.188 4.552 4.740 -0.000 0.000 0.236 29 N C 0.135 175.664 175.510 0.031 0.000 0.930 29 N CA 1.264 54.346 53.050 0.053 0.000 0.966 29 N CB -1.337 37.175 38.487 0.043 0.000 1.090 29 N HN 0.840 nan 8.380 nan 0.000 0.592 30 A N 0.077 122.912 122.820 0.025 0.000 2.252 30 A HA 0.691 5.010 4.320 -0.000 0.000 0.305 30 A C 0.378 177.918 177.584 -0.074 0.000 1.097 30 A CA 0.129 52.149 52.037 -0.028 0.000 0.849 30 A CB 1.354 20.325 19.000 -0.049 0.000 1.142 30 A HN 0.164 nan 8.150 nan 0.000 0.499 31 S N -0.431 115.160 115.700 -0.183 0.000 2.473 31 S HA 0.599 5.069 4.470 -0.000 0.000 0.307 31 S C -0.529 173.673 174.600 -0.663 0.000 1.094 31 S CA -0.560 57.459 58.200 -0.301 0.000 1.070 31 S CB 0.275 63.373 63.200 -0.170 0.000 1.019 31 S HN 0.546 nan 8.310 nan 0.000 0.480 32 L N 3.945 124.635 121.223 -0.888 0.000 3.209 32 L HA 0.280 4.620 4.340 -0.000 0.000 0.279 32 L C 0.839 177.363 176.870 -0.576 0.000 1.301 32 L CA -0.345 53.816 54.840 -1.132 0.000 1.004 32 L CB 0.724 42.102 42.059 -1.135 0.000 1.402 32 L HN 0.637 nan 8.230 nan 0.000 0.577 33 T N -0.173 114.210 114.554 -0.284 0.000 2.934 33 T HA 0.229 4.579 4.350 -0.000 0.000 0.306 33 T C 1.431 176.219 174.700 0.145 0.000 1.042 33 T CA 1.524 63.610 62.100 -0.023 0.000 1.145 33 T CB 0.635 69.531 68.868 0.047 0.000 0.982 33 T HN 0.763 nan 8.240 nan 0.000 0.544 34 G N 2.853 111.734 108.800 0.135 0.000 2.184 34 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.264 34 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.264 34 G C 0.389 175.389 174.900 0.167 0.000 0.975 34 G CA 0.260 45.448 45.100 0.146 0.000 0.642 34 G HN 1.387 nan 8.290 nan 0.000 0.536 35 A N -0.038 122.909 122.820 0.212 0.000 2.445 35 A HA 0.481 4.801 4.320 -0.000 0.000 0.242 35 A C 0.320 178.027 177.584 0.205 0.000 1.075 35 A CA 0.710 52.920 52.037 0.287 0.000 0.777 35 A CB 0.385 19.578 19.000 0.322 0.000 1.013 35 A HN 0.433 nan 8.150 nan 0.000 0.493 36 D N 1.705 122.230 120.400 0.208 0.000 2.396 36 D HA 0.398 5.038 4.640 -0.000 0.000 0.225 36 D C -0.258 176.149 176.300 0.180 0.000 1.121 36 D CA 0.014 54.093 54.000 0.132 0.000 0.853 36 D CB 0.332 41.171 40.800 0.064 0.000 1.043 36 D HN 0.335 nan 8.370 nan 0.000 0.500 37 L N 2.546 123.851 121.223 0.136 0.000 3.062 37 L HA 0.224 4.564 4.340 -0.000 0.000 0.255 37 L C 0.542 177.405 176.870 -0.011 0.000 1.274 37 L CA -0.338 54.575 54.840 0.122 0.000 1.047 37 L CB 0.289 42.440 42.059 0.153 0.000 1.402 37 L HN 0.162 nan 8.230 nan 0.000 0.550 38 S N -0.127 115.502 115.700 -0.118 0.000 2.558 38 S HA 0.014 4.484 4.470 -0.000 0.000 0.293 38 S C 0.470 174.821 174.600 -0.416 0.000 1.292 38 S CA 0.181 58.127 58.200 -0.424 0.000 1.063 38 S CB -0.128 62.702 63.200 -0.617 0.000 0.831 38 S HN 0.501 nan 8.310 nan 0.000 0.499 39 Y N -2.335 117.891 120.300 -0.124 0.000 4.798 39 Y HA -0.336 4.214 4.550 -0.000 0.000 0.237 39 Y C 0.776 176.626 175.900 -0.084 0.000 1.017 39 Y CA 0.234 58.236 58.100 -0.164 0.000 2.010 39 Y CB -2.395 35.794 38.460 -0.452 0.000 1.582 39 Y HN 0.764 nan 8.280 nan 0.000 0.621 40 A N 0.531 123.378 122.820 0.046 0.000 2.332 40 A HA 0.442 4.762 4.320 -0.000 0.000 0.258 40 A C 0.094 177.720 177.584 0.070 0.000 1.087 40 A CA 0.197 52.285 52.037 0.085 0.000 0.802 40 A CB 0.469 19.521 19.000 0.086 0.000 1.042 40 A HN 0.247 nan 8.150 nan 0.000 0.489 41 D N 1.314 121.759 120.400 0.075 0.000 2.454 41 D HA 0.377 5.017 4.640 -0.000 0.000 0.225 41 D C -0.469 175.846 176.300 0.025 0.000 1.081 41 D CA -0.290 53.740 54.000 0.050 0.000 0.864 41 D CB 0.719 41.557 40.800 0.064 0.000 1.040 41 D HN 0.134 nan 8.370 nan 0.000 0.517 42 L N 3.513 124.732 121.223 -0.006 0.000 3.017 42 L HA 0.301 4.641 4.340 -0.000 0.000 0.255 42 L C 0.896 177.729 176.870 -0.061 0.000 1.247 42 L CA -0.204 54.611 54.840 -0.041 0.000 1.038 42 L CB -0.865 41.148 42.059 -0.078 0.000 1.380 42 L HN 0.207 nan 8.230 nan 0.000 0.548 43 R N 0.814 121.291 120.500 -0.039 0.000 2.537 43 R HA 0.091 4.431 4.340 -0.000 0.000 0.280 43 R C 0.423 176.687 176.300 -0.059 0.000 1.058 43 R CA 0.022 56.093 56.100 -0.048 0.000 1.057 43 R CB 0.188 30.472 30.300 -0.028 0.000 0.973 43 R HN 0.260 nan 8.270 nan 0.000 0.438 44 Q N -0.964 118.788 119.800 -0.080 0.000 2.480 44 Q HA -0.212 4.127 4.340 -0.000 0.000 0.265 44 Q C -0.191 175.745 176.000 -0.107 0.000 1.072 44 Q CA 1.267 57.015 55.803 -0.092 0.000 1.018 44 Q CB -1.697 27.003 28.738 -0.064 0.000 1.433 44 Q HN 0.873 nan 8.270 nan 0.000 0.513 45 T N -1.786 112.693 114.554 -0.124 0.000 2.860 45 T HA 0.445 4.795 4.350 -0.000 0.000 0.299 45 T C 0.283 174.872 174.700 -0.185 0.000 1.045 45 T CA -0.632 61.388 62.100 -0.133 0.000 1.071 45 T CB 1.241 70.026 68.868 -0.137 0.000 0.985 45 T HN 0.203 nan 8.240 nan 0.000 0.537 46 R N 1.750 122.152 120.500 -0.163 0.000 2.272 46 R HA 0.375 4.715 4.340 -0.000 0.000 0.323 46 R C -0.231 175.969 176.300 -0.166 0.000 1.002 46 R CA -0.381 55.599 56.100 -0.200 0.000 0.900 46 R CB 0.540 30.761 30.300 -0.133 0.000 1.151 46 R HN 0.621 nan 8.270 nan 0.000 0.507 47 L N 1.692 122.775 121.223 -0.233 0.000 3.202 47 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 47 L C 0.991 177.789 176.870 -0.119 0.000 1.268 47 L CA -0.470 54.262 54.840 -0.181 0.000 1.034 47 L CB 1.022 42.865 42.059 -0.359 0.000 1.407 47 L HN 0.610 nan 8.230 nan 0.000 0.581 48 G N 0.376 109.113 108.800 -0.104 0.000 2.305 48 G HA2 0.073 4.033 3.960 -0.000 0.000 0.243 48 G HA3 0.073 4.033 3.960 -0.000 0.000 0.243 48 G C 0.732 175.728 174.900 0.160 0.000 1.288 48 G CA -0.045 45.112 45.100 0.096 0.000 0.901 48 G HN 0.332 nan 8.290 nan 0.000 0.516 49 K N -0.424 120.081 120.400 0.175 0.000 3.193 49 K HA -0.202 4.118 4.320 -0.000 0.000 0.294 49 K C 1.126 177.789 176.600 0.106 0.000 1.185 49 K CA 1.232 57.596 56.287 0.128 0.000 0.866 49 K CB -2.021 30.550 32.500 0.120 0.000 1.227 49 K HN 0.999 nan 8.250 nan 0.000 0.467 50 S N 0.378 116.150 115.700 0.120 0.000 2.645 50 S HA 0.400 4.870 4.470 -0.000 0.000 0.266 50 S C 0.184 174.908 174.600 0.206 0.000 1.258 50 S CA -0.819 57.485 58.200 0.173 0.000 0.990 50 S CB 1.933 65.308 63.200 0.291 0.000 0.967 50 S HN 0.233 nan 8.310 nan 0.000 0.556 51 N N 0.343 119.136 118.700 0.156 0.000 2.546 51 N HA 0.337 5.077 4.740 -0.000 0.000 0.238 51 N C -1.704 173.837 175.510 0.052 0.000 0.984 51 N CA -0.813 52.300 53.050 0.104 0.000 0.935 51 N CB -0.250 38.249 38.487 0.020 0.000 1.122 51 N HN 0.622 nan 8.380 nan 0.000 0.510 52 F N 0.879 120.817 119.950 -0.019 0.000 2.855 52 F HA 0.220 4.747 4.527 -0.000 0.000 0.317 52 F C 1.031 176.837 175.800 0.009 0.000 1.169 52 F CA -0.554 57.436 58.000 -0.015 0.000 1.299 52 F CB -0.193 38.787 39.000 -0.034 0.000 0.962 52 F HN 0.254 nan 8.300 nan 0.000 0.506 53 S N -0.701 115.080 115.700 0.135 0.000 2.568 53 S HA 0.011 4.481 4.470 -0.000 0.000 0.282 53 S C 0.649 175.342 174.600 0.156 0.000 1.338 53 S CA -0.072 58.186 58.200 0.096 0.000 1.045 53 S CB 0.097 63.380 63.200 0.139 0.000 0.873 53 S HN 0.562 nan 8.310 nan 0.000 0.516 54 H N -0.926 118.177 119.070 0.056 0.000 2.861 54 H HA -0.152 4.404 4.556 -0.000 0.000 0.289 54 H C 0.514 175.875 175.328 0.054 0.000 1.176 54 H CA 1.190 57.266 56.048 0.046 0.000 1.146 54 H CB -2.715 27.069 29.762 0.037 0.000 1.330 54 H HN 1.009 nan 8.280 nan 0.000 0.379 55 T N -2.448 112.187 114.554 0.135 0.000 2.899 55 T HA 0.366 4.715 4.350 -0.000 0.000 0.284 55 T C 0.762 175.520 174.700 0.096 0.000 1.004 55 T CA -0.567 61.610 62.100 0.128 0.000 1.043 55 T CB 2.577 71.547 68.868 0.170 0.000 1.013 55 T HN 0.395 nan 8.240 nan 0.000 0.518 56 C N 3.358 122.707 119.300 0.082 0.000 2.265 56 C HA 0.608 5.068 4.460 -0.000 0.000 0.332 56 C C 0.460 175.462 174.990 0.020 0.000 1.248 56 C CA -0.725 58.314 59.018 0.035 0.000 1.727 56 C CB -1.929 25.818 27.740 0.012 0.000 2.348 56 C HN 0.926 nan 8.230 nan 0.000 0.519 57 L N 6.230 127.452 121.223 -0.002 0.000 3.291 57 L HA 0.338 4.678 4.340 -0.000 0.000 0.307 57 L C 0.587 177.409 176.870 -0.080 0.000 1.303 57 L CA -0.015 54.809 54.840 -0.026 0.000 0.949 57 L CB -0.338 41.730 42.059 0.014 0.000 1.375 57 L HN 0.657 nan 8.230 nan 0.000 0.596 58 R N 1.137 121.553 120.500 -0.139 0.000 2.484 58 R HA 0.057 4.397 4.340 -0.000 0.000 0.293 58 R C 0.328 176.471 176.300 -0.262 0.000 1.023 58 R CA 0.128 56.148 56.100 -0.133 0.000 1.037 58 R CB 0.077 30.301 30.300 -0.127 0.000 0.951 58 R HN 0.245 nan 8.270 nan 0.000 0.418 59 E N -0.731 119.411 120.200 -0.098 0.000 2.722 59 E HA -0.278 4.072 4.350 -0.000 0.000 0.265 59 E C -0.464 176.124 176.600 -0.020 0.000 1.081 59 E CA 0.573 56.951 56.400 -0.036 0.000 0.781 59 E CB -0.933 28.830 29.700 0.106 0.000 1.372 59 E HN 0.748 nan 8.360 nan 0.000 0.423 60 A N 0.941 123.723 122.820 -0.062 0.000 2.332 60 A HA 0.308 4.628 4.320 -0.000 0.000 0.258 60 A C 0.098 177.674 177.584 -0.013 0.000 1.087 60 A CA -0.210 51.810 52.037 -0.027 0.000 0.802 60 A CB 0.710 19.687 19.000 -0.039 0.000 1.042 60 A HN 0.135 nan 8.150 nan 0.000 0.489 61 D N 0.974 121.373 120.400 -0.002 0.000 2.441 61 D HA 0.482 5.121 4.640 -0.000 0.000 0.231 61 D C -0.645 175.634 176.300 -0.034 0.000 1.073 61 D CA -0.174 53.819 54.000 -0.011 0.000 0.850 61 D CB 0.946 41.750 40.800 0.007 0.000 1.062 61 D HN 0.229 nan 8.370 nan 0.000 0.524 62 L N 2.268 123.458 121.223 -0.055 0.000 3.017 62 L HA 0.231 4.571 4.340 -0.000 0.000 0.255 62 L C 0.650 177.472 176.870 -0.081 0.000 1.247 62 L CA -0.251 54.538 54.840 -0.085 0.000 1.038 62 L CB 0.324 42.315 42.059 -0.115 0.000 1.380 62 L HN 0.136 nan 8.230 nan 0.000 0.548 63 S N 0.893 116.558 115.700 -0.058 0.000 2.546 63 S HA 0.038 4.507 4.470 -0.000 0.000 0.290 63 S C 0.944 175.505 174.600 -0.065 0.000 1.290 63 S CA -0.027 58.142 58.200 -0.053 0.000 1.069 63 S CB 0.169 63.348 63.200 -0.036 0.000 0.846 63 S HN 0.521 nan 8.310 nan 0.000 0.495 64 E N -1.281 118.877 120.200 -0.069 0.000 3.170 64 E HA -0.276 4.074 4.350 -0.000 0.000 0.284 64 E C 0.230 176.757 176.600 -0.121 0.000 0.967 64 E CA 0.494 56.845 56.400 -0.082 0.000 0.919 64 E CB -1.574 28.088 29.700 -0.062 0.000 1.469 64 E HN 0.773 nan 8.360 nan 0.000 0.444 65 A N 0.862 123.598 122.820 -0.140 0.000 2.386 65 A HA 0.384 4.704 4.320 -0.000 0.000 0.248 65 A C 0.379 177.801 177.584 -0.269 0.000 1.082 65 A CA -0.054 51.866 52.037 -0.195 0.000 0.789 65 A CB 0.413 19.294 19.000 -0.199 0.000 1.025 65 A HN 0.201 nan 8.150 nan 0.000 0.490 66 I N 2.634 122.980 120.570 -0.374 0.000 2.306 66 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 66 I C 0.003 175.765 176.117 -0.593 0.000 1.036 66 I CA 0.339 61.264 61.300 -0.625 0.000 1.221 66 I CB 0.457 37.940 38.000 -0.863 0.000 1.385 66 I HN 0.564 nan 8.210 nan 0.000 0.472 67 L N 5.873 126.820 121.223 -0.460 0.000 3.289 67 L HA 0.198 4.538 4.340 -0.000 0.000 0.291 67 L C -0.421 176.384 176.870 -0.109 0.000 1.279 67 L CA -0.599 54.072 54.840 -0.282 0.000 1.025 67 L CB -0.119 41.812 42.059 -0.213 0.000 1.413 67 L HN 0.535 nan 8.230 nan 0.000 0.593 68 W N 0.167 121.430 121.300 -0.062 0.000 2.264 68 W HA 0.474 5.134 4.660 -0.000 0.000 0.331 68 W C 1.079 177.574 176.519 -0.040 0.000 1.364 68 W CA -0.536 56.779 57.345 -0.050 0.000 1.253 68 W CB -0.551 28.882 29.460 -0.044 0.000 1.215 68 W HN 0.308 nan 8.180 nan 0.000 0.561 69 G N 2.666 111.596 108.800 0.216 0.000 2.187 69 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.261 69 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.261 69 G C 0.185 175.144 174.900 0.098 0.000 1.000 69 G CA 0.060 45.234 45.100 0.124 0.000 0.718 69 G HN 0.898 nan 8.290 nan 0.000 0.519 70 I N 0.409 121.022 120.570 0.072 0.000 2.813 70 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 70 I C 0.079 176.226 176.117 0.051 0.000 1.196 70 I CA -0.188 61.137 61.300 0.043 0.000 1.421 70 I CB 0.546 38.519 38.000 -0.045 0.000 1.365 70 I HN 0.096 nan 8.210 nan 0.000 0.591 71 D N 7.433 127.881 120.400 0.081 0.000 2.359 71 D HA 0.240 4.879 4.640 -0.000 0.000 0.230 71 D C -0.090 176.263 176.300 0.088 0.000 1.118 71 D CA 0.028 54.072 54.000 0.073 0.000 0.844 71 D CB 0.840 41.688 40.800 0.079 0.000 1.059 71 D HN 0.463 nan 8.370 nan 0.000 0.493 72 L N 2.502 123.752 121.223 0.045 0.000 3.110 72 L HA 0.197 4.537 4.340 -0.000 0.000 0.266 72 L C 0.412 177.276 176.870 -0.010 0.000 1.257 72 L CA -0.272 54.590 54.840 0.037 0.000 1.038 72 L CB 0.408 42.472 42.059 0.008 0.000 1.395 72 L HN 0.175 nan 8.230 nan 0.000 0.566 73 S N 0.620 116.303 115.700 -0.028 0.000 2.546 73 S HA 0.023 4.493 4.470 -0.000 0.000 0.290 73 S C 0.811 175.275 174.600 -0.227 0.000 1.290 73 S CA -0.016 58.132 58.200 -0.087 0.000 1.069 73 S CB 0.567 63.731 63.200 -0.060 0.000 0.846 73 S HN 0.441 nan 8.310 nan 0.000 0.495 74 E N -1.025 119.049 120.200 -0.210 0.000 3.253 74 E HA -0.251 4.099 4.350 -0.000 0.000 0.284 74 E C 0.190 176.671 176.600 -0.199 0.000 0.958 74 E CA 1.026 57.262 56.400 -0.273 0.000 0.917 74 E CB -1.859 27.495 29.700 -0.578 0.000 1.466 74 E HN 0.769 nan 8.360 nan 0.000 0.455 75 A N 0.751 123.506 122.820 -0.109 0.000 2.386 75 A HA 0.352 4.672 4.320 -0.000 0.000 0.248 75 A C 0.149 177.732 177.584 -0.001 0.000 1.082 75 A CA 0.090 52.114 52.037 -0.022 0.000 0.789 75 A CB 0.549 19.565 19.000 0.026 0.000 1.025 75 A HN 0.085 nan 8.150 nan 0.000 0.490 76 D N 1.726 122.138 120.400 0.019 0.000 2.443 76 D HA 0.372 5.012 4.640 -0.000 0.000 0.221 76 D C -0.384 175.940 176.300 0.039 0.000 1.097 76 D CA 0.030 54.048 54.000 0.029 0.000 0.865 76 D CB 0.383 41.194 40.800 0.017 0.000 1.034 76 D HN 0.351 nan 8.370 nan 0.000 0.511 77 L N 4.425 125.677 121.223 0.049 0.000 3.034 77 L HA 0.186 4.526 4.340 -0.000 0.000 0.245 77 L C -0.090 176.819 176.870 0.066 0.000 1.295 77 L CA -0.796 54.065 54.840 0.034 0.000 1.068 77 L CB -0.231 41.833 42.059 0.007 0.000 1.426 77 L HN 0.421 nan 8.230 nan 0.000 0.531 78 Y N 1.813 122.092 120.300 -0.034 0.000 2.721 78 Y HA -0.074 4.476 4.550 -0.000 0.000 0.329 78 Y C 1.208 177.097 175.900 -0.019 0.000 1.211 78 Y CA -0.177 57.910 58.100 -0.021 0.000 1.512 78 Y CB 0.040 38.488 38.460 -0.021 0.000 1.249 78 Y HN 0.294 nan 8.280 nan 0.000 0.549 79 R N 1.970 122.192 120.500 -0.464 0.000 3.722 79 R HA -0.251 4.089 4.340 -0.000 0.000 0.284 79 R C 0.070 176.276 176.300 -0.157 0.000 1.165 79 R CA 0.474 56.349 56.100 -0.375 0.000 0.779 79 R CB -1.948 28.027 30.300 -0.541 0.000 1.179 79 R HN 0.664 nan 8.270 nan 0.000 0.491 80 A N 0.698 123.461 122.820 -0.095 0.000 2.313 80 A HA 0.550 4.870 4.320 -0.000 0.000 0.261 80 A C 0.504 178.057 177.584 -0.051 0.000 1.090 80 A CA -0.199 51.804 52.037 -0.057 0.000 0.807 80 A CB 0.420 19.394 19.000 -0.043 0.000 1.055 80 A HN 0.300 nan 8.150 nan 0.000 0.492 81 I N 0.755 121.302 120.570 -0.039 0.000 2.355 81 I HA 0.272 4.441 4.170 -0.000 0.000 0.288 81 I C -0.822 175.272 176.117 -0.039 0.000 0.999 81 I CA 0.018 61.297 61.300 -0.033 0.000 1.163 81 I CB 1.253 39.240 38.000 -0.023 0.000 1.316 81 I HN 0.420 nan 8.210 nan 0.000 0.454 82 L N 6.249 127.450 121.223 -0.037 0.000 3.255 82 L HA 0.320 4.660 4.340 -0.000 0.000 0.293 82 L C 0.593 177.442 176.870 -0.035 0.000 1.302 82 L CA -0.157 54.656 54.840 -0.046 0.000 0.977 82 L CB 0.153 42.183 42.059 -0.049 0.000 1.390 82 L HN 0.489 nan 8.230 nan 0.000 0.588 83 R N 1.876 122.360 120.500 -0.026 0.000 2.480 83 R HA -0.052 4.288 4.340 -0.000 0.000 0.303 83 R C 0.614 176.901 176.300 -0.021 0.000 0.985 83 R CA 0.545 56.637 56.100 -0.013 0.000 1.051 83 R CB 0.076 30.369 30.300 -0.011 0.000 0.935 83 R HN 0.449 nan 8.270 nan 0.000 0.410 84 E N 1.155 121.349 120.200 -0.011 0.000 2.971 84 E HA -0.253 4.096 4.350 -0.000 0.000 0.278 84 E C -0.965 175.609 176.600 -0.044 0.000 1.009 84 E CA 0.679 57.068 56.400 -0.019 0.000 0.862 84 E CB -0.811 28.880 29.700 -0.015 0.000 1.436 84 E HN 0.786 nan 8.360 nan 0.000 0.434 85 A N 0.884 123.672 122.820 -0.054 0.000 2.445 85 A HA 0.198 4.518 4.320 -0.000 0.000 0.242 85 A C 0.096 177.635 177.584 -0.075 0.000 1.075 85 A CA 0.348 52.335 52.037 -0.084 0.000 0.777 85 A CB 0.588 19.533 19.000 -0.091 0.000 1.013 85 A HN 0.276 nan 8.150 nan 0.000 0.493 86 D N 1.935 122.269 120.400 -0.109 0.000 2.428 86 D HA 0.376 5.016 4.640 -0.000 0.000 0.221 86 D C -0.192 176.079 176.300 -0.050 0.000 1.123 86 D CA 0.038 54.001 54.000 -0.063 0.000 0.869 86 D CB 0.355 41.106 40.800 -0.082 0.000 1.032 86 D HN 0.366 nan 8.370 nan 0.000 0.506 87 L N 3.035 124.250 121.223 -0.013 0.000 2.928 87 L HA 0.173 4.513 4.340 -0.000 0.000 0.246 87 L C 0.598 177.491 176.870 0.037 0.000 1.239 87 L CA -0.197 54.641 54.840 -0.003 0.000 1.035 87 L CB 0.367 42.410 42.059 -0.026 0.000 1.360 87 L HN 0.200 nan 8.230 nan 0.000 0.529 88 T N 0.836 115.443 114.554 0.089 0.000 2.831 88 T HA 0.172 4.522 4.350 -0.000 0.000 0.291 88 T C 1.283 176.023 174.700 0.067 0.000 0.981 88 T CA 1.071 63.215 62.100 0.073 0.000 1.174 88 T CB 0.598 69.531 68.868 0.109 0.000 0.929 88 T HN 0.669 nan 8.240 nan 0.000 0.532 89 G N 2.467 111.271 108.800 0.007 0.000 2.168 89 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.257 89 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.257 89 G C 0.306 175.220 174.900 0.022 0.000 0.997 89 G CA -0.044 45.056 45.100 -0.001 0.000 0.708 89 G HN 1.197 nan 8.290 nan 0.000 0.520 90 A N -0.364 122.471 122.820 0.025 0.000 2.425 90 A HA 0.592 4.911 4.320 -0.000 0.000 0.242 90 A C 0.692 178.284 177.584 0.014 0.000 1.077 90 A CA 0.642 52.694 52.037 0.023 0.000 0.781 90 A CB 0.411 19.416 19.000 0.008 0.000 1.020 90 A HN 0.568 nan 8.150 nan 0.000 0.494 91 K N 2.134 122.545 120.400 0.019 0.000 2.263 91 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 91 K C -0.828 175.777 176.600 0.008 0.000 1.089 91 K CA -0.101 56.195 56.287 0.015 0.000 0.907 91 K CB 0.056 32.570 32.500 0.023 0.000 1.148 91 K HN 0.661 nan 8.250 nan 0.000 0.470 92 L N 5.075 126.300 121.223 0.004 0.000 3.154 92 L HA 0.221 4.561 4.340 -0.000 0.000 0.266 92 L C -0.558 176.312 176.870 -0.000 0.000 1.300 92 L CA -0.619 54.220 54.840 -0.001 0.000 1.028 92 L CB 1.211 43.269 42.059 -0.001 0.000 1.412 92 L HN 0.304 nan 8.230 nan 0.000 0.564 93 V N 1.430 121.343 119.914 -0.003 0.000 2.479 93 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 93 V C 1.020 177.104 176.094 -0.015 0.000 1.031 93 V CA -0.075 62.225 62.300 -0.001 0.000 1.038 93 V CB 0.541 32.365 31.823 0.001 0.000 0.981 93 V HN 0.585 nan 8.190 nan 0.000 0.478 94 K N 1.617 122.015 120.400 -0.003 0.000 3.088 94 K HA -0.175 4.145 4.320 -0.000 0.000 0.273 94 K C 0.467 177.055 176.600 -0.019 0.000 1.111 94 K CA 0.831 57.113 56.287 -0.009 0.000 0.803 94 K CB -1.543 30.945 32.500 -0.020 0.000 1.226 94 K HN 0.790 nan 8.250 nan 0.000 0.485 95 T N 1.650 116.196 114.554 -0.013 0.000 2.919 95 T HA 0.156 4.506 4.350 -0.000 0.000 0.302 95 T C 0.424 175.130 174.700 0.010 0.000 1.031 95 T CA -0.413 61.680 62.100 -0.012 0.000 1.127 95 T CB 0.644 69.507 68.868 -0.008 0.000 0.952 95 T HN 0.073 nan 8.240 nan 0.000 0.540 96 R N 3.491 124.002 120.500 0.018 0.000 2.215 96 R HA 0.337 4.677 4.340 -0.000 0.000 0.337 96 R C -0.316 176.021 176.300 0.063 0.000 1.010 96 R CA -0.291 55.837 56.100 0.046 0.000 0.871 96 R CB 0.469 30.799 30.300 0.050 0.000 1.134 96 R HN 0.579 nan 8.270 nan 0.000 0.477 97 L N 1.632 122.890 121.223 0.059 0.000 3.202 97 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 97 L C 0.512 177.407 176.870 0.041 0.000 1.268 97 L CA -0.099 54.766 54.840 0.041 0.000 1.034 97 L CB 0.540 42.611 42.059 0.020 0.000 1.407 97 L HN 0.525 nan 8.230 nan 0.000 0.581 98 E N 1.492 121.747 120.200 0.093 0.000 2.465 98 E HA -0.088 4.262 4.350 -0.000 0.000 0.260 98 E C 0.202 176.783 176.600 -0.031 0.000 0.980 98 E CA 0.367 56.820 56.400 0.088 0.000 0.927 98 E CB 0.293 30.127 29.700 0.225 0.000 0.934 98 E HN 0.251 nan 8.360 nan 0.000 0.459 99 E N 0.111 120.287 120.200 -0.039 0.000 3.065 99 E HA -0.306 4.044 4.350 -0.000 0.000 0.277 99 E C -0.603 175.931 176.600 -0.110 0.000 1.008 99 E CA 0.278 56.623 56.400 -0.092 0.000 0.864 99 E CB -1.249 28.355 29.700 -0.159 0.000 1.439 99 E HN 0.562 nan 8.360 nan 0.000 0.445 100 A N 1.135 123.911 122.820 -0.073 0.000 2.366 100 A HA 0.314 4.634 4.320 -0.000 0.000 0.249 100 A C 0.353 177.916 177.584 -0.035 0.000 1.084 100 A CA -0.172 51.828 52.037 -0.061 0.000 0.794 100 A CB 0.484 19.461 19.000 -0.038 0.000 1.034 100 A HN 0.193 nan 8.150 nan 0.000 0.491 101 N N 1.257 119.938 118.700 -0.032 0.000 2.462 101 N HA 0.334 5.074 4.740 -0.000 0.000 0.242 101 N C -0.804 174.703 175.510 -0.005 0.000 1.010 101 N CA -0.128 52.914 53.050 -0.013 0.000 0.939 101 N CB 0.414 38.890 38.487 -0.018 0.000 1.127 101 N HN 0.508 nan 8.380 nan 0.000 0.509 102 L N 4.593 125.822 121.223 0.011 0.000 3.141 102 L HA 0.420 4.760 4.340 -0.000 0.000 0.267 102 L C 0.375 177.266 176.870 0.035 0.000 1.281 102 L CA -0.310 54.536 54.840 0.010 0.000 1.037 102 L CB 0.147 42.208 42.059 0.004 0.000 1.407 102 L HN 0.462 nan 8.230 nan 0.000 0.566 103 I N 1.057 121.663 120.570 0.060 0.000 2.683 103 I HA -0.090 4.080 4.170 -0.000 0.000 0.286 103 I C 0.875 177.049 176.117 0.096 0.000 1.175 103 I CA 0.289 61.664 61.300 0.126 0.000 1.429 103 I CB 0.262 38.343 38.000 0.136 0.000 1.371 103 I HN 0.370 nan 8.210 nan 0.000 0.569 104 K N 2.507 122.969 120.400 0.104 0.000 3.193 104 K HA -0.230 4.090 4.320 -0.000 0.000 0.294 104 K C 0.192 176.797 176.600 0.008 0.000 1.185 104 K CA 0.571 56.886 56.287 0.046 0.000 0.866 104 K CB -1.284 31.258 32.500 0.070 0.000 1.227 104 K HN 0.752 nan 8.250 nan 0.000 0.467 105 A N 0.847 123.668 122.820 0.001 0.000 2.351 105 A HA 0.442 4.762 4.320 -0.000 0.000 0.257 105 A C 0.281 177.851 177.584 -0.023 0.000 1.087 105 A CA -0.074 51.954 52.037 -0.015 0.000 0.798 105 A CB 0.659 19.648 19.000 -0.018 0.000 1.033 105 A HN 0.154 nan 8.150 nan 0.000 0.488 106 S N 0.509 116.196 115.700 -0.021 0.000 2.442 106 S HA 0.496 4.966 4.470 -0.000 0.000 0.297 106 S C -0.015 174.574 174.600 -0.019 0.000 1.131 106 S CA -0.291 57.898 58.200 -0.019 0.000 1.092 106 S CB 0.641 63.842 63.200 0.002 0.000 0.998 106 S HN 0.518 nan 8.310 nan 0.000 0.478 107 L N 1.625 122.829 121.223 -0.032 0.000 3.122 107 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 107 L C -0.279 176.563 176.870 -0.048 0.000 1.222 107 L CA -0.191 54.630 54.840 -0.032 0.000 1.028 107 L CB 0.227 42.266 42.059 -0.033 0.000 1.386 107 L HN 0.583 nan 8.230 nan 0.000 0.578 108 C N 1.770 121.035 119.300 -0.058 0.000 2.517 108 C HA 0.307 4.766 4.460 -0.000 0.000 0.403 108 C C 1.893 176.816 174.990 -0.111 0.000 1.467 108 C CA 0.562 59.521 59.018 -0.098 0.000 1.542 108 C CB -1.112 26.567 27.740 -0.102 0.000 2.482 108 C HN 0.928 nan 8.230 nan 0.000 0.610 109 G N 2.546 111.257 108.800 -0.148 0.000 2.155 109 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.257 109 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.257 109 G C 0.287 175.138 174.900 -0.082 0.000 0.983 109 G CA 0.352 45.361 45.100 -0.152 0.000 0.676 109 G HN 1.447 nan 8.290 nan 0.000 0.528 110 A N -0.346 122.440 122.820 -0.057 0.000 2.386 110 A HA 0.573 4.892 4.320 -0.000 0.000 0.248 110 A C 0.530 178.100 177.584 -0.022 0.000 1.082 110 A CA 0.327 52.347 52.037 -0.029 0.000 0.789 110 A CB 0.390 19.378 19.000 -0.019 0.000 1.025 110 A HN 0.664 nan 8.150 nan 0.000 0.490 111 N N 1.362 120.057 118.700 -0.007 0.000 2.462 111 N HA 0.365 5.105 4.740 -0.000 0.000 0.242 111 N C -0.637 174.878 175.510 0.009 0.000 1.010 111 N CA -0.243 52.809 53.050 0.003 0.000 0.939 111 N CB 0.379 38.872 38.487 0.009 0.000 1.127 111 N HN 0.462 nan 8.380 nan 0.000 0.509 112 L N 2.294 123.526 121.223 0.015 0.000 2.872 112 L HA 0.296 4.636 4.340 -0.000 0.000 0.245 112 L C 0.702 177.599 176.870 0.044 0.000 1.211 112 L CA -0.300 54.554 54.840 0.024 0.000 1.013 112 L CB -0.368 41.704 42.059 0.021 0.000 1.326 112 L HN 0.453 nan 8.230 nan 0.000 0.525 113 N N 0.688 119.418 118.700 0.050 0.000 2.359 113 N HA -0.093 4.647 4.740 -0.000 0.000 0.261 113 N C 0.799 176.354 175.510 0.075 0.000 1.267 113 N CA 0.674 53.773 53.050 0.082 0.000 0.864 113 N CB 0.665 39.194 38.487 0.069 0.000 1.063 113 N HN 0.177 nan 8.380 nan 0.000 0.474 114 S N -0.911 114.861 115.700 0.119 0.000 3.358 114 S HA -0.239 4.231 4.470 -0.000 0.000 0.309 114 S C 0.318 174.957 174.600 0.064 0.000 1.247 114 S CA 0.854 59.112 58.200 0.097 0.000 0.961 114 S CB -1.255 61.966 63.200 0.035 0.000 1.074 114 S HN 0.862 nan 8.310 nan 0.000 0.625 115 A N 1.150 124.006 122.820 0.060 0.000 2.386 115 A HA 0.564 4.884 4.320 -0.000 0.000 0.248 115 A C 0.391 178.006 177.584 0.051 0.000 1.082 115 A CA -0.124 51.939 52.037 0.043 0.000 0.789 115 A CB 0.219 19.239 19.000 0.033 0.000 1.025 115 A HN 0.322 nan 8.150 nan 0.000 0.490 116 N N 1.270 119.998 118.700 0.046 0.000 2.546 116 N HA 0.394 5.134 4.740 -0.000 0.000 0.238 116 N C -0.991 174.550 175.510 0.052 0.000 0.984 116 N CA -0.308 52.774 53.050 0.053 0.000 0.935 116 N CB 0.520 39.041 38.487 0.056 0.000 1.122 116 N HN 0.383 nan 8.380 nan 0.000 0.510 117 L N 1.636 122.888 121.223 0.049 0.000 3.062 117 L HA 0.331 4.671 4.340 -0.000 0.000 0.255 117 L C 0.382 177.278 176.870 0.044 0.000 1.274 117 L CA -0.075 54.790 54.840 0.041 0.000 1.047 117 L CB -0.155 41.925 42.059 0.035 0.000 1.402 117 L HN 0.310 nan 8.230 nan 0.000 0.550 118 S N 0.676 116.407 115.700 0.052 0.000 2.546 118 S HA 0.104 4.574 4.470 -0.000 0.000 0.290 118 S C 1.000 175.626 174.600 0.043 0.000 1.290 118 S CA -0.095 58.135 58.200 0.051 0.000 1.069 118 S CB 0.062 63.298 63.200 0.059 0.000 0.846 118 S HN 0.438 nan 8.310 nan 0.000 0.495 119 R N -1.381 119.142 120.500 0.038 0.000 3.863 119 R HA -0.205 4.134 4.340 -0.000 0.000 0.313 119 R C 0.529 176.841 176.300 0.019 0.000 1.202 119 R CA 0.784 56.901 56.100 0.029 0.000 0.852 119 R CB -2.790 27.527 30.300 0.027 0.000 1.292 119 R HN 0.843 nan 8.270 nan 0.000 0.519 120 C N -1.064 118.250 119.300 0.022 0.000 2.580 120 C HA 0.588 5.048 4.460 -0.000 0.000 0.371 120 C C 1.053 176.060 174.990 0.029 0.000 1.308 120 C CA -1.163 57.864 59.018 0.015 0.000 2.428 120 C CB 0.410 28.159 27.740 0.015 0.000 2.529 120 C HN 0.345 nan 8.230 nan 0.000 0.657 121 L N 2.136 123.377 121.223 0.030 0.000 2.272 121 L HA 0.442 4.781 4.340 -0.000 0.000 0.289 121 L C 0.263 177.177 176.870 0.073 0.000 1.032 121 L CA -0.153 54.723 54.840 0.060 0.000 0.810 121 L CB 1.144 43.235 42.059 0.053 0.000 1.205 121 L HN 0.776 nan 8.230 nan 0.000 0.422 122 L N 4.043 125.324 121.223 0.096 0.000 3.366 122 L HA 0.241 4.581 4.340 -0.000 0.000 0.304 122 L C 0.002 176.923 176.870 0.085 0.000 1.292 122 L CA -0.428 54.453 54.840 0.068 0.000 1.012 122 L CB 0.498 42.574 42.059 0.028 0.000 1.414 122 L HN 0.408 nan 8.230 nan 0.000 0.603 123 F N 1.850 121.819 119.950 0.032 0.000 2.593 123 F HA -0.108 4.419 4.527 -0.000 0.000 0.393 123 F C 1.499 177.328 175.800 0.049 0.000 1.037 123 F CA 0.957 58.997 58.000 0.066 0.000 1.195 123 F CB 0.167 39.205 39.000 0.064 0.000 1.034 123 F HN 0.295 nan 8.300 nan 0.000 0.552 124 Q N 2.742 122.050 119.800 -0.820 0.000 2.468 124 Q HA -0.259 4.081 4.340 -0.000 0.000 0.256 124 Q C -0.298 175.562 176.000 -0.233 0.000 0.984 124 Q CA 0.387 55.829 55.803 -0.602 0.000 1.110 124 Q CB -1.172 27.099 28.738 -0.778 0.000 1.527 124 Q HN 0.906 nan 8.270 nan 0.000 0.535 125 A N 0.492 123.222 122.820 -0.150 0.000 2.386 125 A HA 0.315 4.635 4.320 -0.000 0.000 0.248 125 A C -0.101 177.423 177.584 -0.099 0.000 1.082 125 A CA 0.193 52.179 52.037 -0.085 0.000 0.789 125 A CB 0.625 19.593 19.000 -0.053 0.000 1.025 125 A HN 0.308 nan 8.150 nan 0.000 0.490 126 D N 0.967 121.321 120.400 -0.077 0.000 2.392 126 D HA 0.489 5.129 4.640 -0.000 0.000 0.228 126 D C -0.522 175.730 176.300 -0.080 0.000 1.074 126 D CA -0.165 53.786 54.000 -0.081 0.000 0.838 126 D CB 0.877 41.639 40.800 -0.063 0.000 1.067 126 D HN 0.206 nan 8.370 nan 0.000 0.511 127 L N 3.341 124.505 121.223 -0.098 0.000 3.168 127 L HA 0.335 4.674 4.340 -0.000 0.000 0.277 127 L C 1.163 177.970 176.870 -0.106 0.000 1.245 127 L CA -0.342 54.442 54.840 -0.093 0.000 1.035 127 L CB 0.090 42.097 42.059 -0.087 0.000 1.399 127 L HN 0.113 nan 8.230 nan 0.000 0.580 128 R N 0.619 121.053 120.500 -0.111 0.000 2.801 128 R HA 0.224 4.563 4.340 -0.000 0.000 0.273 128 R C -2.149 174.040 176.300 -0.185 0.000 1.080 128 R CA -1.566 54.460 56.100 -0.123 0.000 1.197 128 R CB -0.190 30.050 30.300 -0.100 0.000 1.109 128 R HN -0.129 nan 8.270 nan 0.000 0.535 129 P HA -0.054 nan 4.420 nan 0.000 0.267 129 P C -0.363 176.673 177.300 -0.439 0.000 1.200 129 P CA 0.147 62.940 63.100 -0.512 0.000 0.772 129 P CB 0.778 31.880 31.700 -0.996 0.000 0.855 130 S N 0.762 116.203 115.700 -0.433 0.000 2.625 130 S HA 0.075 4.545 4.470 -0.000 0.000 0.262 130 S C 1.353 175.699 174.600 -0.424 0.000 1.223 130 S CA 0.376 58.385 58.200 -0.319 0.000 0.993 130 S CB -0.334 62.734 63.200 -0.221 0.000 1.051 130 S HN 0.464 nan 8.310 nan 0.000 0.562 131 S N 0.199 115.763 115.700 -0.226 0.000 2.607 131 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 131 S C 0.848 175.439 174.600 -0.016 0.000 0.969 131 S CA 0.175 58.317 58.200 -0.096 0.000 0.927 131 S CB -0.663 62.526 63.200 -0.018 0.000 0.772 131 S HN 0.681 nan 8.310 nan 0.000 0.533 132 N N 1.097 119.710 118.700 -0.144 0.000 2.445 132 N HA 0.121 4.861 4.740 -0.000 0.000 0.204 132 N C 0.261 175.804 175.510 0.055 0.000 1.098 132 N CA 0.430 53.500 53.050 0.033 0.000 0.859 132 N CB 0.389 38.873 38.487 -0.004 0.000 1.249 132 N HN 0.707 nan 8.380 nan 0.000 0.462 133 Q N 0.440 120.078 119.800 -0.270 0.000 2.633 133 Q HA 0.229 4.569 4.340 -0.000 0.000 0.289 133 Q C -0.915 174.798 176.000 -0.477 0.000 0.940 133 Q CA -0.789 54.916 55.803 -0.164 0.000 0.785 133 Q CB 1.851 30.595 28.738 0.011 0.000 1.467 133 Q HN 0.122 nan 8.270 nan 0.000 0.401 134 R N 0.179 120.502 120.500 -0.294 0.000 2.774 134 R HA 0.411 4.751 4.340 -0.000 0.000 0.269 134 R C -0.664 175.539 176.300 -0.163 0.000 1.068 134 R CA -0.097 55.834 56.100 -0.283 0.000 1.180 134 R CB -0.090 30.185 30.300 -0.042 0.000 1.077 134 R HN 0.567 nan 8.270 nan 0.000 0.513 135 T N 1.367 115.838 114.554 -0.139 0.000 2.851 135 T HA 0.010 4.360 4.350 -0.000 0.000 0.298 135 T C -0.406 174.263 174.700 -0.052 0.000 0.977 135 T CA -0.063 61.985 62.100 -0.087 0.000 1.126 135 T CB 0.622 69.443 68.868 -0.080 0.000 0.916 135 T HN 0.455 nan 8.240 nan 0.000 0.529 136 D N 2.952 123.331 120.400 -0.036 0.000 2.427 136 D HA 0.287 4.927 4.640 -0.000 0.000 0.226 136 D C -0.203 176.096 176.300 -0.000 0.000 1.076 136 D CA -0.597 53.388 54.000 -0.024 0.000 0.849 136 D CB 0.695 41.488 40.800 -0.012 0.000 1.052 136 D HN 0.288 nan 8.370 nan 0.000 0.515 137 L N 3.047 124.272 121.223 0.003 0.000 3.017 137 L HA 0.378 4.718 4.340 -0.000 0.000 0.255 137 L C 1.372 178.275 176.870 0.055 0.000 1.247 137 L CA -0.445 54.415 54.840 0.032 0.000 1.038 137 L CB 0.832 42.913 42.059 0.035 0.000 1.380 137 L HN 0.386 nan 8.230 nan 0.000 0.548 138 G N -1.536 107.305 108.800 0.068 0.000 2.225 138 G HA2 0.041 4.001 3.960 -0.000 0.000 0.245 138 G HA3 0.041 4.001 3.960 -0.000 0.000 0.245 138 G C 0.006 175.067 174.900 0.269 0.000 1.249 138 G CA 0.181 45.368 45.100 0.146 0.000 0.919 138 G HN 0.447 nan 8.290 nan 0.000 0.486 139 Y N -1.291 119.084 120.300 0.125 0.000 4.538 139 Y HA -0.254 4.296 4.550 -0.000 0.000 0.225 139 Y C 1.511 177.450 175.900 0.066 0.000 1.074 139 Y CA 0.760 58.919 58.100 0.099 0.000 1.942 139 Y CB -1.981 36.519 38.460 0.066 0.000 1.618 139 Y HN 0.557 nan 8.280 nan 0.000 0.642 140 V N 1.785 121.786 119.914 0.146 0.000 2.843 140 V HA 0.194 4.313 4.120 -0.000 0.000 0.305 140 V C 0.510 176.657 176.094 0.089 0.000 1.065 140 V CA -0.351 62.011 62.300 0.104 0.000 1.116 140 V CB 0.865 32.732 31.823 0.073 0.000 0.968 140 V HN 0.219 nan 8.190 nan 0.000 0.487 141 L N 7.199 128.469 121.223 0.078 0.000 2.265 141 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 141 L C 0.144 177.048 176.870 0.057 0.000 1.033 141 L CA -0.108 54.772 54.840 0.066 0.000 0.814 141 L CB 1.039 43.137 42.059 0.065 0.000 1.203 141 L HN 0.569 nan 8.230 nan 0.000 0.423 142 L N 2.451 123.705 121.223 0.052 0.000 3.289 142 L HA 0.190 4.530 4.340 -0.000 0.000 0.291 142 L C 0.248 177.146 176.870 0.046 0.000 1.279 142 L CA -0.054 54.816 54.840 0.050 0.000 1.025 142 L CB 0.850 42.943 42.059 0.056 0.000 1.413 142 L HN 0.582 nan 8.230 nan 0.000 0.593 143 T N 0.454 115.034 114.554 0.044 0.000 2.867 143 T HA 0.208 4.558 4.350 -0.000 0.000 0.297 143 T C 1.334 176.057 174.700 0.038 0.000 0.989 143 T CA 0.929 63.052 62.100 0.038 0.000 1.159 143 T CB 0.889 69.780 68.868 0.039 0.000 0.928 143 T HN 0.615 nan 8.240 nan 0.000 0.538 144 G N 2.176 110.997 108.800 0.034 0.000 2.175 144 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.265 144 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.265 144 G C 0.350 175.273 174.900 0.038 0.000 0.979 144 G CA 0.071 45.191 45.100 0.034 0.000 0.663 144 G HN 1.203 nan 8.290 nan 0.000 0.533 145 A N -0.499 122.346 122.820 0.042 0.000 2.346 145 A HA 0.543 4.863 4.320 -0.000 0.000 0.252 145 A C 0.244 177.860 177.584 0.053 0.000 1.089 145 A CA 0.465 52.529 52.037 0.045 0.000 0.797 145 A CB 0.534 19.562 19.000 0.046 0.000 1.047 145 A HN 0.365 nan 8.150 nan 0.000 0.494 146 D N 0.947 121.384 120.400 0.062 0.000 2.453 146 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 146 D C -0.773 175.581 176.300 0.089 0.000 1.088 146 D CA -0.247 53.801 54.000 0.079 0.000 0.854 146 D CB 0.961 41.818 40.800 0.095 0.000 1.076 146 D HN 0.184 nan 8.370 nan 0.000 0.533 147 L N 2.446 123.708 121.223 0.066 0.000 3.017 147 L HA 0.227 4.567 4.340 -0.000 0.000 0.255 147 L C 0.612 177.476 176.870 -0.010 0.000 1.247 147 L CA -0.195 54.661 54.840 0.027 0.000 1.038 147 L CB 0.147 42.212 42.059 0.010 0.000 1.380 147 L HN 0.181 nan 8.230 nan 0.000 0.548 148 S N -0.018 115.711 115.700 0.048 0.000 2.563 148 S HA 0.029 4.499 4.470 -0.000 0.000 0.294 148 S C 0.461 175.008 174.600 -0.087 0.000 1.279 148 S CA 0.181 58.359 58.200 -0.036 0.000 1.069 148 S CB -0.211 63.071 63.200 0.136 0.000 0.828 148 S HN 0.482 nan 8.310 nan 0.000 0.497 149 Y N -2.159 118.042 120.300 -0.165 0.000 4.881 149 Y HA -0.340 4.210 4.550 -0.000 0.000 0.241 149 Y C 0.913 176.622 175.900 -0.320 0.000 0.985 149 Y CA 0.409 58.343 58.100 -0.276 0.000 1.976 149 Y CB -2.349 35.836 38.460 -0.458 0.000 1.528 149 Y HN 0.800 nan 8.280 nan 0.000 0.581 150 A N 0.659 123.369 122.820 -0.183 0.000 2.425 150 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 150 A C 0.267 177.709 177.584 -0.236 0.000 1.077 150 A CA 0.374 52.290 52.037 -0.202 0.000 0.781 150 A CB 0.279 19.172 19.000 -0.179 0.000 1.020 150 A HN 0.263 nan 8.150 nan 0.000 0.494 151 D N 1.494 121.772 120.400 -0.203 0.000 2.427 151 D HA 0.464 5.104 4.640 -0.000 0.000 0.226 151 D C -0.453 175.717 176.300 -0.217 0.000 1.076 151 D CA -0.148 53.734 54.000 -0.198 0.000 0.849 151 D CB 0.834 41.556 40.800 -0.130 0.000 1.052 151 D HN 0.280 nan 8.370 nan 0.000 0.515 152 L N 3.350 124.387 121.223 -0.311 0.000 3.066 152 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 152 L C 1.058 177.853 176.870 -0.125 0.000 1.232 152 L CA -0.373 54.316 54.840 -0.251 0.000 1.031 152 L CB 0.078 41.899 42.059 -0.398 0.000 1.379 152 L HN 0.061 nan 8.230 nan 0.000 0.563 153 R N 1.166 121.607 120.500 -0.099 0.000 2.537 153 R HA 0.207 4.547 4.340 -0.000 0.000 0.281 153 R C 1.380 177.684 176.300 0.007 0.000 0.988 153 R CA 0.695 56.784 56.100 -0.019 0.000 1.077 153 R CB 0.188 30.479 30.300 -0.014 0.000 0.932 153 R HN 0.335 nan 8.270 nan 0.000 0.409 154 A N 1.067 123.921 122.820 0.057 0.000 3.132 154 A HA -0.258 4.062 4.320 -0.000 0.000 0.266 154 A C 0.586 178.201 177.584 0.051 0.000 1.216 154 A CA 1.125 53.211 52.037 0.082 0.000 0.985 154 A CB -1.820 17.257 19.000 0.129 0.000 1.102 154 A HN 0.904 nan 8.150 nan 0.000 0.833 155 A N 0.088 122.929 122.820 0.036 0.000 2.425 155 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 155 A C 0.654 178.256 177.584 0.031 0.000 1.084 155 A CA 0.870 52.917 52.037 0.017 0.000 0.781 155 A CB 0.287 19.299 19.000 0.020 0.000 1.019 155 A HN 1.688 nan 8.150 nan 0.000 0.490 156 S N 1.113 116.802 115.700 -0.019 0.000 2.422 156 S HA 0.498 4.968 4.470 -0.000 0.000 0.298 156 S C -0.186 174.373 174.600 -0.067 0.000 1.118 156 S CA -0.487 57.660 58.200 -0.088 0.000 1.083 156 S CB -0.366 62.709 63.200 -0.210 0.000 0.971 156 S HN 0.539 nan 8.310 nan 0.000 0.478 157 L N 5.751 126.972 121.223 -0.003 0.000 3.209 157 L HA 0.329 4.668 4.340 -0.000 0.000 0.279 157 L C 0.199 177.096 176.870 0.045 0.000 1.301 157 L CA -0.320 54.537 54.840 0.029 0.000 1.004 157 L CB -0.050 42.043 42.059 0.058 0.000 1.402 157 L HN 0.733 nan 8.230 nan 0.000 0.577 158 H N 1.038 120.054 119.070 -0.091 0.000 3.107 158 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 158 H C 0.203 175.340 175.328 -0.318 0.000 0.981 158 H CA -0.085 55.841 56.048 -0.203 0.000 1.443 158 H CB 0.221 29.936 29.762 -0.078 0.000 1.479 158 H HN 0.276 nan 8.280 nan 0.000 0.564 159 H N -0.989 117.922 119.070 -0.264 0.000 2.899 159 H HA -0.176 4.380 4.556 -0.000 0.000 0.282 159 H C 0.425 175.565 175.328 -0.314 0.000 1.198 159 H CA 0.304 56.086 56.048 -0.445 0.000 1.140 159 H CB -1.436 27.681 29.762 -1.074 0.000 1.317 159 H HN 0.768 nan 8.280 nan 0.000 0.375 160 A N 1.075 123.837 122.820 -0.097 0.000 2.386 160 A HA 0.290 4.610 4.320 -0.000 0.000 0.248 160 A C 0.939 178.518 177.584 -0.009 0.000 1.082 160 A CA -0.051 51.973 52.037 -0.022 0.000 0.789 160 A CB 0.496 19.497 19.000 0.002 0.000 1.025 160 A HN 0.355 nan 8.150 nan 0.000 0.490 161 N N 1.357 120.071 118.700 0.023 0.000 2.501 161 N HA 0.402 5.141 4.740 -0.000 0.000 0.245 161 N C -1.063 174.462 175.510 0.024 0.000 0.974 161 N CA -0.320 52.744 53.050 0.023 0.000 0.941 161 N CB 0.782 39.295 38.487 0.043 0.000 1.122 161 N HN 0.416 nan 8.380 nan 0.000 0.507 162 L N 2.297 123.525 121.223 0.010 0.000 3.141 162 L HA 0.328 4.668 4.340 -0.000 0.000 0.267 162 L C -0.244 176.633 176.870 0.011 0.000 1.281 162 L CA -0.433 54.418 54.840 0.019 0.000 1.037 162 L CB 0.118 42.187 42.059 0.015 0.000 1.407 162 L HN 0.293 nan 8.230 nan 0.000 0.566 163 D N 1.170 121.577 120.400 0.011 0.000 2.458 163 D HA 0.295 4.935 4.640 -0.000 0.000 0.243 163 D C 1.445 177.754 176.300 0.014 0.000 1.146 163 D CA 1.236 55.240 54.000 0.008 0.000 0.877 163 D CB 1.138 41.945 40.800 0.012 0.000 1.176 163 D HN 0.333 nan 8.370 nan 0.000 0.461 164 G N 1.326 110.132 108.800 0.010 0.000 2.186 164 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.266 164 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.266 164 G C 0.588 175.501 174.900 0.022 0.000 0.982 164 G CA 0.560 45.669 45.100 0.015 0.000 0.670 164 G HN 0.848 nan 8.290 nan 0.000 0.533 165 A N -0.394 122.441 122.820 0.025 0.000 2.386 165 A HA 0.629 4.949 4.320 -0.000 0.000 0.248 165 A C 0.567 178.175 177.584 0.039 0.000 1.082 165 A CA 0.260 52.320 52.037 0.038 0.000 0.789 165 A CB 0.405 19.435 19.000 0.050 0.000 1.025 165 A HN 0.412 nan 8.150 nan 0.000 0.490 166 K N 1.350 121.778 120.400 0.047 0.000 2.253 166 K HA 0.458 4.778 4.320 -0.000 0.000 0.277 166 K C -0.652 175.980 176.600 0.053 0.000 1.053 166 K CA 0.021 56.336 56.287 0.046 0.000 0.892 166 K CB 0.875 33.406 32.500 0.052 0.000 1.102 166 K HN 0.581 nan 8.250 nan 0.000 0.469 167 L N 2.623 123.879 121.223 0.055 0.000 3.168 167 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 167 L C -0.269 176.620 176.870 0.031 0.000 1.245 167 L CA -0.661 54.232 54.840 0.088 0.000 1.035 167 L CB 0.633 42.814 42.059 0.204 0.000 1.399 167 L HN 0.629 nan 8.230 nan 0.000 0.580 168 C N 1.838 121.124 119.300 -0.024 0.000 2.590 168 C HA 0.071 4.531 4.460 -0.000 0.000 0.411 168 C C 1.571 176.428 174.990 -0.223 0.000 1.420 168 C CA -0.267 58.712 59.018 -0.065 0.000 1.643 168 C CB -0.608 27.098 27.740 -0.057 0.000 2.528 168 C HN 0.659 nan 8.230 nan 0.000 0.606 169 R N -0.187 120.239 120.500 -0.123 0.000 3.953 169 R HA -0.216 4.123 4.340 -0.000 0.000 0.340 169 R C 0.318 176.511 176.300 -0.177 0.000 1.195 169 R CA 1.100 57.089 56.100 -0.186 0.000 0.929 169 R CB -1.988 28.018 30.300 -0.490 0.000 1.402 169 R HN 0.977 nan 8.270 nan 0.000 0.540 170 A N 1.193 123.935 122.820 -0.129 0.000 2.371 170 A HA 0.386 4.706 4.320 -0.000 0.000 0.257 170 A C 0.529 177.980 177.584 -0.222 0.000 1.089 170 A CA -0.259 51.649 52.037 -0.215 0.000 0.794 170 A CB 0.439 19.281 19.000 -0.262 0.000 1.029 170 A HN 0.208 nan 8.150 nan 0.000 0.488 171 N N 1.262 119.760 118.700 -0.336 0.000 2.485 171 N HA 0.386 5.126 4.740 -0.000 0.000 0.243 171 N C -1.145 174.164 175.510 -0.335 0.000 0.987 171 N CA -0.270 52.655 53.050 -0.208 0.000 0.940 171 N CB 0.160 38.569 38.487 -0.130 0.000 1.122 171 N HN 0.479 nan 8.380 nan 0.000 0.509 172 F N 0.713 120.654 119.950 -0.016 0.000 2.708 172 F HA 0.388 4.914 4.527 -0.000 0.000 0.300 172 F C 1.636 177.433 175.800 -0.006 0.000 1.118 172 F CA -0.620 57.371 58.000 -0.014 0.000 1.307 172 F CB 0.515 39.503 39.000 -0.020 0.000 0.986 172 F HN 0.387 nan 8.300 nan 0.000 0.522 173 G N 0.367 109.236 108.800 0.115 0.000 2.535 173 G HA2 0.363 4.323 3.960 -0.000 0.000 0.282 173 G HA3 0.363 4.323 3.960 -0.000 0.000 0.282 173 G C -0.006 174.935 174.900 0.069 0.000 1.350 173 G CA -0.743 44.406 45.100 0.082 0.000 1.039 173 G HN 0.110 nan 8.290 nan 0.000 0.509 174 R N -1.158 119.376 120.500 0.057 0.000 2.582 174 R HA 0.416 4.756 4.340 -0.000 0.000 0.271 174 R C -0.252 176.082 176.300 0.057 0.000 1.078 174 R CA -0.072 56.063 56.100 0.059 0.000 1.127 174 R CB 0.973 31.302 30.300 0.049 0.000 1.038 174 R HN 0.419 nan 8.270 nan 0.000 0.500 175 T N 1.426 116.026 114.554 0.077 0.000 2.792 175 T HA 0.189 4.539 4.350 -0.000 0.000 0.280 175 T C 0.876 175.634 174.700 0.096 0.000 0.990 175 T CA -0.686 61.462 62.100 0.081 0.000 0.960 175 T CB 0.905 69.823 68.868 0.083 0.000 0.939 175 T HN 0.461 nan 8.240 nan 0.000 0.439 176 I N 4.166 124.778 120.570 0.069 0.000 2.614 176 I HA -0.022 4.148 4.170 -0.000 0.000 0.258 176 I C 2.144 178.305 176.117 0.075 0.000 1.189 176 I CA 1.351 62.684 61.300 0.056 0.000 1.462 176 I CB -0.138 37.883 38.000 0.035 0.000 1.092 176 I HN 0.673 nan 8.210 nan 0.000 0.442 177 Q N -0.905 118.961 119.800 0.110 0.000 2.291 177 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 177 Q C 0.680 176.846 176.000 0.278 0.000 0.970 177 Q CA 0.987 56.884 55.803 0.157 0.000 0.876 177 Q CB -0.223 28.605 28.738 0.150 0.000 0.935 177 Q HN 0.615 nan 8.270 nan 0.000 0.455 178 W N 0.431 121.728 121.300 -0.006 0.000 2.148 178 W HA 0.342 5.002 4.660 -0.000 0.000 0.288 178 W C 0.005 176.523 176.519 -0.002 0.000 0.920 178 W CA 0.169 57.511 57.345 -0.005 0.000 1.904 178 W CB 0.676 30.132 29.460 -0.007 0.000 2.083 178 W HN 0.352 nan 8.180 nan 0.000 0.398 179 G N 3.714 112.412 108.800 -0.169 0.000 2.166 179 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.260 179 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.260 179 G C 0.619 175.496 174.900 -0.038 0.000 0.986 179 G CA 0.726 45.732 45.100 -0.157 0.000 0.683 179 G HN 0.608 nan 8.290 nan 0.000 0.527 180 N N -1.912 116.799 118.700 0.019 0.000 2.714 180 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 180 N C 0.470 176.012 175.510 0.054 0.000 1.117 180 N CA 1.316 54.389 53.050 0.038 0.000 0.719 180 N CB -1.263 37.233 38.487 0.015 0.000 1.081 180 N HN 0.791 nan 8.380 nan 0.000 0.557 181 L N 0.037 121.312 121.223 0.086 0.000 2.410 181 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 181 L C 1.255 178.184 176.870 0.098 0.000 1.152 181 L CA 0.095 54.995 54.840 0.100 0.000 0.855 181 L CB 0.621 42.777 42.059 0.161 0.000 1.129 181 L HN 0.251 nan 8.230 nan 0.000 0.463 182 A N 3.284 126.152 122.820 0.079 0.000 2.257 182 A HA 0.744 5.064 4.320 -0.000 0.000 0.289 182 A C 0.182 177.823 177.584 0.095 0.000 1.095 182 A CA -0.286 51.799 52.037 0.080 0.000 0.836 182 A CB 0.645 19.682 19.000 0.061 0.000 1.111 182 A HN 0.785 nan 8.150 nan 0.000 0.497 183 A N 0.328 123.220 122.820 0.119 0.000 2.498 183 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 183 A C -0.193 177.453 177.584 0.104 0.000 1.068 183 A CA 0.211 52.337 52.037 0.147 0.000 0.766 183 A CB -0.049 19.137 19.000 0.312 0.000 1.003 183 A HN 0.722 nan 8.150 nan 0.000 0.497 184 D N 2.295 122.754 120.400 0.098 0.000 2.461 184 D HA 0.405 5.045 4.640 -0.000 0.000 0.240 184 D C -0.434 175.927 176.300 0.102 0.000 1.094 184 D CA -0.181 53.881 54.000 0.103 0.000 0.868 184 D CB 0.617 41.523 40.800 0.176 0.000 1.062 184 D HN 0.340 nan 8.370 nan 0.000 0.530 185 L N 2.349 123.573 121.223 0.001 0.000 2.912 185 L HA 0.220 4.559 4.340 -0.000 0.000 0.240 185 L C 0.518 177.313 176.870 -0.125 0.000 1.262 185 L CA -0.251 54.551 54.840 -0.064 0.000 1.058 185 L CB 0.176 42.137 42.059 -0.162 0.000 1.383 185 L HN 0.170 nan 8.230 nan 0.000 0.512 186 S N 0.936 116.553 115.700 -0.138 0.000 2.596 186 S HA 0.198 4.668 4.470 -0.000 0.000 0.298 186 S C 1.371 175.712 174.600 -0.431 0.000 1.255 186 S CA 0.736 58.759 58.200 -0.295 0.000 1.083 186 S CB 0.456 63.389 63.200 -0.445 0.000 0.837 186 S HN 0.745 nan 8.310 nan 0.000 0.499 187 G N 2.048 110.629 108.800 -0.366 0.000 2.162 187 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 187 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 187 G C 0.250 174.953 174.900 -0.327 0.000 0.976 187 G CA 0.034 44.873 45.100 -0.435 0.000 0.655 187 G HN 1.179 nan 8.290 nan 0.000 0.533 188 A N -0.378 122.295 122.820 -0.244 0.000 2.366 188 A HA 0.759 5.079 4.320 -0.000 0.000 0.249 188 A C 0.736 178.258 177.584 -0.104 0.000 1.084 188 A CA 0.966 52.910 52.037 -0.155 0.000 0.794 188 A CB 0.940 19.860 19.000 -0.132 0.000 1.034 188 A HN 1.499 nan 8.150 nan 0.000 0.491 189 S N -0.318 115.344 115.700 -0.064 0.000 2.449 189 S HA 0.585 5.055 4.470 -0.000 0.000 0.310 189 S C -0.645 173.927 174.600 -0.047 0.000 1.096 189 S CA -0.528 57.645 58.200 -0.045 0.000 1.095 189 S CB 0.120 63.312 63.200 -0.015 0.000 1.007 189 S HN 0.532 nan 8.310 nan 0.000 0.474 190 L N 4.569 125.758 121.223 -0.056 0.000 3.291 190 L HA 0.362 4.702 4.340 -0.000 0.000 0.307 190 L C 0.152 176.998 176.870 -0.041 0.000 1.303 190 L CA -0.072 54.734 54.840 -0.057 0.000 0.949 190 L CB 0.578 42.578 42.059 -0.098 0.000 1.375 190 L HN 0.622 nan 8.230 nan 0.000 0.596 191 Q N 0.738 120.522 119.800 -0.026 0.000 2.271 191 Q HA 0.378 4.718 4.340 -0.000 0.000 0.273 191 Q C 1.325 177.317 176.000 -0.013 0.000 1.051 191 Q CA 0.698 56.489 55.803 -0.019 0.000 0.901 191 Q CB 0.613 29.345 28.738 -0.010 0.000 1.174 191 Q HN 0.511 nan 8.270 nan 0.000 0.385 192 G N 1.748 110.539 108.800 -0.016 0.000 2.155 192 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 192 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 192 G C 0.318 175.212 174.900 -0.010 0.000 0.983 192 G CA 0.039 45.133 45.100 -0.011 0.000 0.676 192 G HN 0.876 nan 8.290 nan 0.000 0.528 193 A N -0.225 122.585 122.820 -0.016 0.000 2.425 193 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 193 A C 0.380 177.954 177.584 -0.016 0.000 1.077 193 A CA 0.563 52.593 52.037 -0.011 0.000 0.781 193 A CB 0.437 19.425 19.000 -0.019 0.000 1.020 193 A HN 0.405 nan 8.150 nan 0.000 0.494 194 D N 1.866 122.264 120.400 -0.004 0.000 2.428 194 D HA 0.340 4.980 4.640 -0.000 0.000 0.221 194 D C -0.042 176.252 176.300 -0.009 0.000 1.123 194 D CA 0.020 54.013 54.000 -0.011 0.000 0.869 194 D CB 0.304 41.106 40.800 0.004 0.000 1.032 194 D HN 0.371 nan 8.370 nan 0.000 0.506 195 L N 2.642 123.844 121.223 -0.036 0.000 2.791 195 L HA 0.113 4.453 4.340 -0.000 0.000 0.239 195 L C 0.720 177.549 176.870 -0.069 0.000 1.203 195 L CA -0.277 54.546 54.840 -0.028 0.000 1.002 195 L CB -0.038 41.987 42.059 -0.057 0.000 1.295 195 L HN 0.291 nan 8.230 nan 0.000 0.504 196 S N -1.245 114.388 115.700 -0.112 0.000 2.533 196 S HA 0.047 4.517 4.470 -0.000 0.000 0.282 196 S C 0.455 174.926 174.600 -0.214 0.000 1.304 196 S CA -0.252 57.764 58.200 -0.307 0.000 1.063 196 S CB -0.027 62.960 63.200 -0.355 0.000 0.881 196 S HN 0.424 nan 8.310 nan 0.000 0.493 197 Y N -1.440 118.851 120.300 -0.015 0.000 4.604 197 Y HA -0.300 4.249 4.550 -0.000 0.000 0.230 197 Y C 0.922 176.813 175.900 -0.015 0.000 1.066 197 Y CA 0.429 58.518 58.100 -0.017 0.000 1.990 197 Y CB -2.472 35.968 38.460 -0.032 0.000 1.619 197 Y HN 1.060 nan 8.280 nan 0.000 0.649 198 A N 0.809 123.672 122.820 0.072 0.000 2.371 198 A HA 0.437 4.757 4.320 -0.000 0.000 0.257 198 A C 0.382 178.034 177.584 0.113 0.000 1.089 198 A CA -0.003 52.099 52.037 0.109 0.000 0.794 198 A CB 0.306 19.411 19.000 0.176 0.000 1.029 198 A HN 0.355 nan 8.150 nan 0.000 0.488 199 N N 1.484 120.260 118.700 0.128 0.000 2.439 199 N HA 0.330 5.070 4.740 -0.000 0.000 0.243 199 N C -0.356 175.253 175.510 0.164 0.000 1.088 199 N CA -0.024 53.092 53.050 0.110 0.000 0.940 199 N CB 0.002 38.532 38.487 0.072 0.000 1.180 199 N HN 0.518 nan 8.380 nan 0.000 0.505 200 L N 1.705 122.990 121.223 0.103 0.000 2.965 200 L HA 0.278 4.618 4.340 -0.000 0.000 0.254 200 L C 0.668 177.559 176.870 0.035 0.000 1.220 200 L CA -0.225 54.657 54.840 0.069 0.000 1.023 200 L CB -0.093 41.955 42.059 -0.019 0.000 1.355 200 L HN 0.550 nan 8.230 nan 0.000 0.545 201 E N 0.507 120.734 120.200 0.045 0.000 2.415 201 E HA -0.029 4.320 4.350 -0.000 0.000 0.260 201 E C 0.555 177.172 176.600 0.028 0.000 1.016 201 E CA 0.332 56.749 56.400 0.028 0.000 0.924 201 E CB 0.406 30.125 29.700 0.031 0.000 0.961 201 E HN 0.267 nan 8.360 nan 0.000 0.459 202 S N 0.897 116.604 115.700 0.011 0.000 3.270 202 S HA -0.273 4.197 4.470 -0.000 0.000 0.293 202 S C 0.134 174.739 174.600 0.009 0.000 1.278 202 S CA 0.645 58.850 58.200 0.008 0.000 1.038 202 S CB -1.626 61.585 63.200 0.017 0.000 1.218 202 S HN 0.814 nan 8.310 nan 0.000 0.659 203 A N 0.655 123.479 122.820 0.006 0.000 2.445 203 A HA 0.546 4.865 4.320 -0.000 0.000 0.242 203 A C 0.372 177.935 177.584 -0.036 0.000 1.075 203 A CA 0.053 52.091 52.037 0.001 0.000 0.777 203 A CB 0.135 19.125 19.000 -0.017 0.000 1.013 203 A HN 0.512 nan 8.150 nan 0.000 0.493 204 I N 2.397 122.949 120.570 -0.029 0.000 2.301 204 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 204 I C -0.005 176.058 176.117 -0.090 0.000 1.046 204 I CA 0.287 61.557 61.300 -0.050 0.000 1.282 204 I CB 0.606 38.596 38.000 -0.018 0.000 1.409 204 I HN 0.552 nan 8.210 nan 0.000 0.484 205 L N 6.446 127.597 121.223 -0.119 0.000 3.066 205 L HA 0.316 4.656 4.340 -0.000 0.000 0.265 205 L C 0.647 177.431 176.870 -0.144 0.000 1.232 205 L CA -0.273 54.479 54.840 -0.147 0.000 1.031 205 L CB -0.084 41.876 42.059 -0.165 0.000 1.379 205 L HN 0.503 nan 8.230 nan 0.000 0.563 206 R N 1.336 121.757 120.500 -0.132 0.000 2.458 206 R HA 0.027 4.367 4.340 -0.000 0.000 0.303 206 R C 0.461 176.682 176.300 -0.130 0.000 1.013 206 R CA 0.149 56.176 56.100 -0.121 0.000 1.026 206 R CB 0.070 30.305 30.300 -0.109 0.000 0.948 206 R HN 0.109 nan 8.270 nan 0.000 0.417 207 K N -0.419 119.921 120.400 -0.100 0.000 3.130 207 K HA -0.258 4.062 4.320 -0.000 0.000 0.282 207 K C -0.191 176.346 176.600 -0.106 0.000 1.145 207 K CA 0.838 57.072 56.287 -0.089 0.000 0.831 207 K CB -1.201 31.247 32.500 -0.088 0.000 1.226 207 K HN 0.733 nan 8.250 nan 0.000 0.478 208 A N 1.336 124.086 122.820 -0.118 0.000 2.351 208 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 208 A C 0.233 177.765 177.584 -0.087 0.000 1.087 208 A CA -0.320 51.644 52.037 -0.121 0.000 0.798 208 A CB 0.462 19.376 19.000 -0.143 0.000 1.033 208 A HN 0.264 nan 8.150 nan 0.000 0.488 209 N N 1.809 120.464 118.700 -0.076 0.000 2.527 209 N HA 0.325 5.064 4.740 -0.000 0.000 0.236 209 N C -0.196 175.280 175.510 -0.058 0.000 0.999 209 N CA -0.231 52.787 53.050 -0.053 0.000 0.935 209 N CB 0.478 38.944 38.487 -0.035 0.000 1.132 209 N HN 0.550 nan 8.380 nan 0.000 0.511 210 L N 1.709 122.899 121.223 -0.055 0.000 2.700 210 L HA 0.251 4.590 4.340 -0.000 0.000 0.234 210 L C 1.020 177.866 176.870 -0.040 0.000 1.156 210 L CA -0.166 54.639 54.840 -0.058 0.000 0.946 210 L CB -0.151 41.868 42.059 -0.066 0.000 1.216 210 L HN 0.470 nan 8.230 nan 0.000 0.493 211 Q N 0.968 120.750 119.800 -0.029 0.000 2.286 211 Q HA 0.149 4.489 4.340 -0.000 0.000 0.290 211 Q C 1.336 177.324 176.000 -0.020 0.000 1.049 211 Q CA 1.161 56.951 55.803 -0.021 0.000 0.923 211 Q CB 0.541 29.270 28.738 -0.014 0.000 1.183 211 Q HN 0.404 nan 8.270 nan 0.000 0.383 212 G N 2.149 110.938 108.800 -0.019 0.000 2.184 212 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 212 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 212 G C 0.205 175.092 174.900 -0.022 0.000 0.975 212 G CA 0.146 45.236 45.100 -0.017 0.000 0.642 212 G HN 0.994 nan 8.290 nan 0.000 0.536 213 A N -0.183 122.619 122.820 -0.030 0.000 2.386 213 A HA 0.525 4.845 4.320 -0.000 0.000 0.248 213 A C 0.219 177.777 177.584 -0.044 0.000 1.082 213 A CA 0.551 52.565 52.037 -0.038 0.000 0.789 213 A CB 0.476 19.445 19.000 -0.052 0.000 1.025 213 A HN 0.385 nan 8.150 nan 0.000 0.490 214 D N 1.366 121.736 120.400 -0.049 0.000 2.317 214 D HA 0.395 5.035 4.640 -0.000 0.000 0.234 214 D C 0.116 176.361 176.300 -0.092 0.000 1.112 214 D CA -0.079 53.882 54.000 -0.065 0.000 0.840 214 D CB 0.654 41.418 40.800 -0.060 0.000 1.078 214 D HN 0.358 nan 8.370 nan 0.000 0.486 215 L N 2.801 123.965 121.223 -0.099 0.000 2.769 215 L HA 0.152 4.491 4.340 -0.000 0.000 0.240 215 L C 0.647 177.417 176.870 -0.168 0.000 1.163 215 L CA -0.178 54.592 54.840 -0.116 0.000 0.962 215 L CB 0.145 42.154 42.059 -0.083 0.000 1.258 215 L HN 0.268 nan 8.230 nan 0.000 0.513 216 T N 1.317 115.743 114.554 -0.214 0.000 2.750 216 T HA 0.105 4.454 4.350 -0.000 0.000 0.277 216 T C 1.346 175.728 174.700 -0.530 0.000 0.996 216 T CA 1.204 63.124 62.100 -0.300 0.000 1.195 216 T CB 0.401 69.096 68.868 -0.288 0.000 0.963 216 T HN 0.677 nan 8.240 nan 0.000 0.516 217 G N 2.493 111.103 108.800 -0.316 0.000 2.189 217 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.267 217 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.267 217 G C 0.329 175.158 174.900 -0.118 0.000 0.975 217 G CA 0.035 45.004 45.100 -0.219 0.000 0.644 217 G HN 1.231 nan 8.290 nan 0.000 0.537 218 A N -0.134 122.597 122.820 -0.149 0.000 2.407 218 A HA 0.653 4.972 4.320 -0.000 0.000 0.248 218 A C 0.573 178.149 177.584 -0.013 0.000 1.082 218 A CA -0.021 51.979 52.037 -0.062 0.000 0.785 218 A CB 0.306 19.261 19.000 -0.075 0.000 1.020 218 A HN 0.762 nan 8.150 nan 0.000 0.489 219 I N 2.642 123.223 120.570 0.018 0.000 2.301 219 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 219 I C 0.247 176.370 176.117 0.009 0.000 1.046 219 I CA 0.208 61.521 61.300 0.022 0.000 1.282 219 I CB 0.819 38.842 38.000 0.038 0.000 1.409 219 I HN 0.615 nan 8.210 nan 0.000 0.484 220 L N 5.774 126.995 121.223 -0.003 0.000 2.766 220 L HA 0.207 4.547 4.340 -0.000 0.000 0.242 220 L C 1.046 177.907 176.870 -0.014 0.000 1.136 220 L CA -0.145 54.684 54.840 -0.018 0.000 0.933 220 L CB 0.031 42.072 42.059 -0.030 0.000 1.241 220 L HN 0.524 nan 8.230 nan 0.000 0.522 221 K N 1.514 121.914 120.400 -0.000 0.000 2.504 221 K HA -0.152 4.168 4.320 -0.000 0.000 0.278 221 K C -0.064 176.534 176.600 -0.002 0.000 1.025 221 K CA 0.654 56.943 56.287 0.003 0.000 1.093 221 K CB 0.237 32.743 32.500 0.010 0.000 0.873 221 K HN 0.128 nan 8.250 nan 0.000 0.483 222 D N 0.399 120.796 120.400 -0.005 0.000 3.077 222 D HA -0.213 4.427 4.640 -0.000 0.000 0.217 222 D C -0.301 175.986 176.300 -0.023 0.000 1.162 222 D CA 1.406 55.401 54.000 -0.009 0.000 0.943 222 D CB -1.361 39.439 40.800 -0.000 0.000 1.122 222 D HN 0.709 nan 8.370 nan 0.000 0.413 223 A N 0.474 123.270 122.820 -0.040 0.000 2.445 223 A HA 0.246 4.566 4.320 -0.000 0.000 0.242 223 A C 0.586 178.113 177.584 -0.095 0.000 1.075 223 A CA 0.204 52.202 52.037 -0.065 0.000 0.777 223 A CB 0.391 19.341 19.000 -0.085 0.000 1.013 223 A HN 0.129 nan 8.150 nan 0.000 0.493 224 E N 1.843 121.986 120.200 -0.095 0.000 2.001 224 E HA 0.285 4.635 4.350 -0.000 0.000 0.279 224 E C -0.407 176.093 176.600 -0.166 0.000 1.045 224 E CA -0.038 56.297 56.400 -0.107 0.000 0.833 224 E CB 0.607 30.265 29.700 -0.070 0.000 1.077 224 E HN 0.590 nan 8.360 nan 0.000 0.397 225 L N 2.988 124.051 121.223 -0.266 0.000 2.728 225 L HA 0.137 4.476 4.340 -0.000 0.000 0.238 225 L C 0.791 177.496 176.870 -0.275 0.000 1.143 225 L CA -0.126 54.469 54.840 -0.408 0.000 0.937 225 L CB 0.165 41.683 42.059 -0.902 0.000 1.225 225 L HN 0.271 nan 8.230 nan 0.000 0.507 226 K N 0.969 121.296 120.400 -0.121 0.000 2.436 226 K HA 0.204 4.524 4.320 -0.000 0.000 0.282 226 K C 1.175 177.767 176.600 -0.013 0.000 1.044 226 K CA 0.997 57.282 56.287 -0.003 0.000 1.028 226 K CB 0.262 32.764 32.500 0.004 0.000 0.919 226 K HN 0.215 nan 8.250 nan 0.000 0.474 227 G N 2.174 110.992 108.800 0.031 0.000 2.179 227 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 227 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 227 G C 0.146 175.043 174.900 -0.005 0.000 0.977 227 G CA 0.089 45.195 45.100 0.009 0.000 0.641 227 G HN 0.927 nan 8.290 nan 0.000 0.533 228 A N 0.224 123.036 122.820 -0.015 0.000 2.477 228 A HA 0.618 4.938 4.320 -0.000 0.000 0.246 228 A C 0.677 178.263 177.584 0.003 0.000 1.078 228 A CA 0.058 52.073 52.037 -0.035 0.000 0.770 228 A CB 0.179 19.128 19.000 -0.084 0.000 1.011 228 A HN 0.800 nan 8.150 nan 0.000 0.494 229 I N 4.141 124.702 120.570 -0.014 0.000 2.379 229 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 229 I C 0.236 176.348 176.117 -0.008 0.000 1.063 229 I CA -0.311 60.986 61.300 -0.005 0.000 1.351 229 I CB 0.489 38.481 38.000 -0.012 0.000 1.410 229 I HN 0.573 nan 8.210 nan 0.000 0.505 230 M N 8.197 127.803 119.600 0.010 0.000 2.163 230 M HA 0.226 4.706 4.480 -0.000 0.000 0.305 230 M C -1.303 174.992 176.300 -0.009 0.000 1.166 230 M CA -2.374 52.930 55.300 0.007 0.000 1.132 230 M CB -0.458 32.164 32.600 0.036 0.000 1.413 230 M HN 0.162 nan 8.290 nan 0.000 0.478 231 P HA -0.186 nan 4.420 nan 0.000 0.217 231 P C 0.468 177.759 177.300 -0.014 0.000 1.148 231 P CA 1.487 64.575 63.100 -0.020 0.000 0.828 231 P CB -0.074 31.611 31.700 -0.025 0.000 0.783 232 D N -2.142 118.252 120.400 -0.010 0.000 2.349 232 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 232 D C 1.455 177.750 176.300 -0.008 0.000 1.029 232 D CA 0.757 54.751 54.000 -0.009 0.000 0.879 232 D CB -0.944 39.851 40.800 -0.009 0.000 0.906 232 D HN 0.249 nan 8.370 nan 0.000 0.528 233 G N 0.105 108.901 108.800 -0.007 0.000 2.195 233 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 233 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 233 G C 0.449 175.347 174.900 -0.004 0.000 0.984 233 G CA 0.438 45.535 45.100 -0.006 0.000 0.633 233 G HN 0.867 nan 8.290 nan 0.000 0.525 234 S N -0.153 115.545 115.700 -0.004 0.000 2.593 234 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 234 S C 0.241 174.845 174.600 0.007 0.000 1.334 234 S CA -0.280 57.917 58.200 -0.005 0.000 1.015 234 S CB 1.451 64.643 63.200 -0.014 0.000 0.912 234 S HN 0.642 nan 8.310 nan 0.000 0.541 235 I N 2.894 123.467 120.570 0.004 0.000 2.336 235 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 235 I C 1.014 177.153 176.117 0.037 0.000 0.991 235 I CA -0.569 60.744 61.300 0.023 0.000 1.227 235 I CB 0.897 38.903 38.000 0.011 0.000 1.366 235 I HN 0.729 nan 8.210 nan 0.000 0.466 236 H N 0.000 119.054 119.070 -0.027 0.000 2.539 236 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 236 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 236 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 236 H HN 0.000 nan 8.280 nan 0.000 0.496