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 3mpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRSAINDIL GHTRQFFSQH DVHLPPFASF SPAQWQQLDT AAWEEVFDLK DATA SEQUENCE LGWDVTAFGR NNFAAHGLTL FTLRNGSAKG MPYVKCYAEK IMHVRDAQVT DATA SEQUENCE PMHFHWRKRE DIINRGGGNL IVELWNADSN EQTADSDITV VIDGCRQKHT DATA SEQUENCE AGSQLRLSPG ESICLPPGLY HSFWAEAGFG DVLVGEVSSV NDDDHDNHFL DATA SEQUENCE QPLXRYNLID EDEPAQLVLC NEYRQFR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 K N 2.085 122.435 120.400 -0.084 0.000 2.298 2 K HA 0.241 4.560 4.320 -0.002 0.000 0.280 2 K C 0.682 177.231 176.600 -0.085 0.000 1.032 2 K CA -0.450 55.792 56.287 -0.074 0.000 0.958 2 K CB 1.148 33.609 32.500 -0.065 0.000 0.978 2 K HN 0.540 nan 8.250 nan 0.000 0.472 3 R N 1.977 122.435 120.500 -0.069 0.000 2.105 3 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 3 R C 1.961 178.214 176.300 -0.078 0.000 1.135 3 R CA 2.336 58.394 56.100 -0.069 0.000 0.967 3 R CB -0.514 29.758 30.300 -0.045 0.000 0.861 3 R HN 0.777 nan 8.270 nan 0.000 0.442 4 S N -0.480 115.180 115.700 -0.066 0.000 2.370 4 S HA -0.138 4.331 4.470 -0.002 0.000 0.226 4 S C 2.180 176.731 174.600 -0.081 0.000 1.033 4 S CA 1.075 59.237 58.200 -0.063 0.000 1.011 4 S CB -0.637 62.535 63.200 -0.047 0.000 0.852 4 S HN 0.409 nan 8.310 nan 0.000 0.457 5 A N 1.864 124.624 122.820 -0.100 0.000 1.898 5 A HA 0.150 4.469 4.320 -0.002 0.000 0.216 5 A C 2.241 179.707 177.584 -0.197 0.000 1.181 5 A CA 1.298 53.253 52.037 -0.137 0.000 0.620 5 A CB -0.788 18.120 19.000 -0.153 0.000 0.819 5 A HN 0.571 nan 8.150 nan 0.000 0.442 6 I N 0.089 120.542 120.570 -0.195 0.000 2.179 6 I HA -0.279 3.889 4.170 -0.002 0.000 0.242 6 I C 2.210 178.209 176.117 -0.196 0.000 1.088 6 I CA 1.228 62.397 61.300 -0.219 0.000 1.357 6 I CB -0.519 37.377 38.000 -0.172 0.000 1.051 6 I HN 0.289 nan 8.210 nan 0.000 0.409 7 N N 0.853 119.464 118.700 -0.148 0.000 2.036 7 N HA -0.258 4.481 4.740 -0.002 0.000 0.195 7 N C 1.557 176.982 175.510 -0.141 0.000 1.037 7 N CA 1.901 54.868 53.050 -0.138 0.000 0.855 7 N CB -0.608 37.822 38.487 -0.094 0.000 1.033 7 N HN 0.367 nan 8.380 nan 0.000 0.423 8 D N 0.338 120.676 120.400 -0.104 0.000 2.097 8 D HA -0.029 4.610 4.640 -0.002 0.000 0.195 8 D C 2.089 178.395 176.300 0.011 0.000 0.989 8 D CA 0.752 54.727 54.000 -0.041 0.000 0.827 8 D CB -0.159 40.650 40.800 0.014 0.000 0.966 8 D HN 0.211 nan 8.370 nan 0.000 0.456 9 I N 0.030 120.549 120.570 -0.086 0.000 2.163 9 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 9 I C 2.396 178.448 176.117 -0.108 0.000 1.085 9 I CA 0.809 62.046 61.300 -0.105 0.000 1.347 9 I CB -0.186 37.606 38.000 -0.347 0.000 1.044 9 I HN 0.142 nan 8.210 nan 0.000 0.408 10 L N 0.044 121.124 121.223 -0.238 0.000 2.083 10 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 10 L C 2.663 179.329 176.870 -0.340 0.000 1.083 10 L CA 1.493 56.082 54.840 -0.417 0.000 0.752 10 L CB -1.213 40.476 42.059 -0.616 0.000 0.899 10 L HN 0.351 nan 8.230 nan 0.000 0.433 11 G N -1.124 107.534 108.800 -0.237 0.000 2.446 11 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 11 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 11 G C 1.400 176.193 174.900 -0.179 0.000 1.168 11 G CA 0.541 45.513 45.100 -0.213 0.000 0.771 11 G HN 0.369 nan 8.290 nan 0.000 0.551 12 H N 0.222 119.259 119.070 -0.055 0.000 2.353 12 H HA -0.044 4.510 4.556 -0.002 0.000 0.300 12 H C 2.929 178.295 175.328 0.063 0.000 1.090 12 H CA 1.697 57.760 56.048 0.024 0.000 1.327 12 H CB -0.420 29.371 29.762 0.047 0.000 1.383 12 H HN 0.263 nan 8.280 nan 0.000 0.508 13 T N 0.809 115.436 114.554 0.121 0.000 2.746 13 T HA -0.092 4.256 4.350 -0.002 0.000 0.267 13 T C 2.165 176.686 174.700 -0.299 0.000 1.039 13 T CA 0.880 62.978 62.100 -0.004 0.000 1.142 13 T CB 0.030 68.874 68.868 -0.040 0.000 0.866 13 T HN 0.352 nan 8.240 nan 0.000 0.444 14 R N 0.853 121.243 120.500 -0.184 0.000 2.091 14 R HA -0.088 4.251 4.340 -0.002 0.000 0.238 14 R C 2.743 179.066 176.300 0.038 0.000 1.136 14 R CA 1.379 57.455 56.100 -0.040 0.000 0.959 14 R CB -0.220 30.073 30.300 -0.012 0.000 0.856 14 R HN 0.532 nan 8.270 nan 0.000 0.437 15 Q N -0.394 119.428 119.800 0.036 0.000 2.050 15 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 15 Q C 1.908 177.991 176.000 0.139 0.000 0.980 15 Q CA 1.574 57.423 55.803 0.076 0.000 0.840 15 Q CB -0.239 28.543 28.738 0.074 0.000 0.898 15 Q HN 0.263 nan 8.270 nan 0.000 0.424 16 F N 0.828 120.782 119.950 0.007 0.000 2.069 16 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 16 F C 1.747 177.665 175.800 0.196 0.000 1.113 16 F CA 1.273 59.288 58.000 0.024 0.000 1.214 16 F CB -0.222 38.605 39.000 -0.289 0.000 0.978 16 F HN -0.023 nan 8.300 nan 0.000 0.474 17 F N 0.321 120.272 119.950 0.002 0.000 2.065 17 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 17 F C 3.107 178.809 175.800 -0.163 0.000 1.112 17 F CA 1.463 59.399 58.000 -0.107 0.000 1.212 17 F CB -1.835 37.164 39.000 -0.001 0.000 0.975 17 F HN 0.107 nan 8.300 nan 0.000 0.476 18 S N -0.560 115.195 115.700 0.092 0.000 2.370 18 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 18 S C 1.925 176.480 174.600 -0.075 0.000 1.033 18 S CA 1.416 59.591 58.200 -0.041 0.000 1.011 18 S CB -0.289 62.910 63.200 -0.002 0.000 0.852 18 S HN 0.500 nan 8.310 nan 0.000 0.457 19 Q N -0.948 118.817 119.800 -0.059 0.000 2.291 19 Q HA -0.092 4.246 4.340 -0.002 0.000 0.206 19 Q C 0.918 176.747 176.000 -0.286 0.000 0.976 19 Q CA 1.303 57.026 55.803 -0.134 0.000 0.875 19 Q CB -0.105 28.570 28.738 -0.104 0.000 0.927 19 Q HN 0.697 nan 8.270 nan 0.000 0.450 20 H N -0.481 118.429 119.070 -0.266 0.000 2.520 20 H HA 0.056 4.611 4.556 -0.002 0.000 0.284 20 H C -0.471 174.735 175.328 -0.203 0.000 1.037 20 H CA -0.001 55.890 56.048 -0.262 0.000 1.168 20 H CB 0.514 30.043 29.762 -0.388 0.000 1.497 20 H HN 0.078 nan 8.280 nan 0.000 0.547 21 D N 0.109 120.426 120.400 -0.137 0.000 2.870 21 D HA -0.170 4.469 4.640 -0.002 0.000 0.228 21 D C -0.726 175.398 176.300 -0.294 0.000 1.147 21 D CA 0.300 54.204 54.000 -0.161 0.000 0.757 21 D CB -1.236 39.560 40.800 -0.006 0.000 1.091 21 D HN 0.125 nan 8.370 nan 0.000 0.429 22 V N 1.087 120.780 119.914 -0.369 0.000 2.498 22 V HA 0.365 4.484 4.120 -0.002 0.000 0.279 22 V C 0.415 176.157 176.094 -0.588 0.000 1.048 22 V CA -0.087 61.990 62.300 -0.371 0.000 0.967 22 V CB 1.500 33.091 31.823 -0.387 0.000 0.988 22 V HN 0.188 nan 8.190 nan 0.000 0.473 23 H N 4.016 123.014 119.070 -0.119 0.000 2.529 23 H HA 0.662 5.217 4.556 -0.002 0.000 0.348 23 H C -0.596 174.629 175.328 -0.173 0.000 1.079 23 H CA -0.562 55.423 56.048 -0.104 0.000 1.198 23 H CB 1.464 31.182 29.762 -0.073 0.000 1.521 23 H HN 0.470 nan 8.280 nan 0.000 0.514 24 L N 3.864 125.012 121.223 -0.125 0.000 2.334 24 L HA 0.498 4.836 4.340 -0.002 0.000 0.270 24 L C -1.798 174.925 176.870 -0.246 0.000 1.018 24 L CA -2.064 52.576 54.840 -0.333 0.000 0.811 24 L CB 1.282 42.997 42.059 -0.574 0.000 1.271 24 L HN 0.505 nan 8.230 nan 0.000 0.443 25 P HA 0.181 nan 4.420 nan 0.000 0.272 25 P C -2.340 174.836 177.300 -0.207 0.000 1.230 25 P CA -1.259 61.764 63.100 -0.128 0.000 0.788 25 P CB 0.127 31.854 31.700 0.044 0.000 0.949 26 P HA -0.202 nan 4.420 nan 0.000 0.218 26 P C 1.484 178.442 177.300 -0.570 0.000 1.154 26 P CA 1.535 64.561 63.100 -0.123 0.000 0.872 26 P CB -0.566 31.193 31.700 0.097 0.000 0.790 27 F N -0.910 118.538 119.950 -0.837 0.000 2.408 27 F HA 0.035 4.561 4.527 -0.002 0.000 0.300 27 F C 1.887 177.353 175.800 -0.557 0.000 1.090 27 F CA 0.745 57.806 58.000 -1.565 0.000 1.427 27 F CB -1.379 37.117 39.000 -0.840 0.000 1.070 27 F HN -0.162 nan 8.300 nan 0.000 0.549 28 A N 0.677 123.083 122.820 -0.690 0.000 2.070 28 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 28 A C 2.221 179.930 177.584 0.209 0.000 1.159 28 A CA 1.646 53.521 52.037 -0.270 0.000 0.656 28 A CB -1.032 17.527 19.000 -0.736 0.000 0.800 28 A HN 0.569 nan 8.150 nan 0.000 0.453 29 S N -1.893 113.801 115.700 -0.010 0.000 2.578 29 S HA 0.391 4.860 4.470 -0.002 0.000 0.231 29 S C -0.165 174.562 174.600 0.212 0.000 0.994 29 S CA -0.664 57.617 58.200 0.136 0.000 0.956 29 S CB -0.260 62.991 63.200 0.085 0.000 0.870 29 S HN 0.077 nan 8.310 nan 0.000 0.494 30 F N 4.649 124.605 119.950 0.009 0.000 2.578 30 F HA 0.367 4.893 4.527 -0.002 0.000 0.376 30 F C 1.445 177.258 175.800 0.023 0.000 1.085 30 F CA -1.401 56.479 58.000 -0.200 0.000 1.260 30 F CB -0.044 38.422 39.000 -0.891 0.000 1.095 30 F HN 0.281 nan 8.300 nan 0.000 0.573 31 S N 4.267 120.085 115.700 0.198 0.000 2.600 31 S HA 0.245 4.713 4.470 -0.002 0.000 0.265 31 S C -1.840 172.931 174.600 0.285 0.000 1.325 31 S CA -1.087 57.234 58.200 0.202 0.000 1.002 31 S CB 1.081 64.347 63.200 0.109 0.000 0.921 31 S HN 0.334 nan 8.310 nan 0.000 0.554 32 P HA -0.143 nan 4.420 nan 0.000 0.217 32 P C 1.629 179.087 177.300 0.264 0.000 1.151 32 P CA 2.101 65.375 63.100 0.289 0.000 0.849 32 P CB -0.307 31.567 31.700 0.289 0.000 0.787 33 A N -0.452 122.471 122.820 0.172 0.000 1.883 33 A HA -0.299 4.020 4.320 -0.002 0.000 0.217 33 A C 2.260 179.864 177.584 0.035 0.000 1.186 33 A CA 1.897 54.000 52.037 0.110 0.000 0.624 33 A CB -1.399 17.638 19.000 0.062 0.000 0.822 33 A HN 0.219 nan 8.150 nan 0.000 0.444 34 Q N -1.844 117.915 119.800 -0.068 0.000 2.119 34 Q HA -0.205 4.134 4.340 -0.002 0.000 0.201 34 Q C 1.918 177.683 176.000 -0.392 0.000 0.972 34 Q CA 1.520 57.134 55.803 -0.315 0.000 0.847 34 Q CB -0.238 28.184 28.738 -0.526 0.000 0.903 34 Q HN 0.878 nan 8.270 nan 0.000 0.433 35 W N 1.190 122.342 121.300 -0.248 0.000 2.342 35 W HA -0.192 4.467 4.660 -0.002 0.000 0.297 35 W C 2.146 178.632 176.519 -0.055 0.000 1.213 35 W CA 0.867 58.062 57.345 -0.250 0.000 1.251 35 W CB 0.037 29.162 29.460 -0.558 0.000 1.136 35 W HN 0.226 nan 8.180 nan 0.000 0.526 36 Q N -0.535 119.439 119.800 0.291 0.000 2.291 36 Q HA -0.165 4.174 4.340 -0.002 0.000 0.205 36 Q C 1.740 177.827 176.000 0.147 0.000 0.970 36 Q CA 0.812 56.801 55.803 0.310 0.000 0.876 36 Q CB -0.061 28.842 28.738 0.275 0.000 0.935 36 Q HN 0.252 nan 8.270 nan 0.000 0.455 37 Q N -0.335 119.487 119.800 0.038 0.000 2.247 37 Q HA 0.194 4.533 4.340 -0.002 0.000 0.204 37 Q C -0.117 175.862 176.000 -0.035 0.000 0.872 37 Q CA 0.079 55.877 55.803 -0.008 0.000 0.951 37 Q CB 0.708 29.413 28.738 -0.055 0.000 1.099 37 Q HN 0.352 nan 8.270 nan 0.000 0.501 38 L N 1.401 122.598 121.223 -0.044 0.000 2.395 38 L HA 0.141 4.480 4.340 -0.002 0.000 0.269 38 L C 0.621 177.576 176.870 0.141 0.000 1.133 38 L CA -0.577 54.224 54.840 -0.064 0.000 0.812 38 L CB 0.468 42.341 42.059 -0.309 0.000 1.125 38 L HN -0.068 nan 8.230 nan 0.000 0.452 39 D N 1.268 121.813 120.400 0.242 0.000 2.346 39 D HA -0.052 4.587 4.640 -0.002 0.000 0.267 39 D C 1.378 177.916 176.300 0.398 0.000 1.320 39 D CA -0.001 54.166 54.000 0.279 0.000 0.951 39 D CB 0.935 41.885 40.800 0.249 0.000 1.079 39 D HN 0.652 nan 8.370 nan 0.000 0.509 40 T N 1.165 115.919 114.554 0.333 0.000 2.929 40 T HA -0.127 4.222 4.350 -0.002 0.000 0.271 40 T C 1.739 176.656 174.700 0.362 0.000 1.085 40 T CA 0.935 63.289 62.100 0.425 0.000 1.125 40 T CB -0.066 68.979 68.868 0.295 0.000 0.874 40 T HN 0.292 nan 8.240 nan 0.000 0.494 41 A N 1.385 124.351 122.820 0.243 0.000 1.929 41 A HA 0.531 4.849 4.320 -0.002 0.000 0.216 41 A C 2.707 180.365 177.584 0.124 0.000 1.176 41 A CA 1.284 53.419 52.037 0.164 0.000 0.628 41 A CB -1.093 17.973 19.000 0.110 0.000 0.816 41 A HN 0.738 nan 8.150 nan 0.000 0.444 42 A N -2.230 120.662 122.820 0.120 0.000 2.072 42 A HA 0.074 4.393 4.320 -0.002 0.000 0.216 42 A C 1.382 178.813 177.584 -0.255 0.000 1.156 42 A CA 0.630 52.621 52.037 -0.076 0.000 0.701 42 A CB -0.548 18.373 19.000 -0.130 0.000 0.816 42 A HN 0.692 nan 8.150 nan 0.000 0.458 43 W N 0.542 121.819 121.300 -0.038 0.000 3.102 43 W HA 0.295 4.954 4.660 -0.001 0.000 0.401 43 W C 1.227 177.501 176.519 -0.408 0.000 1.070 43 W CA -0.209 56.980 57.345 -0.260 0.000 1.921 43 W CB 0.156 29.422 29.460 -0.323 0.000 1.118 43 W HN 0.436 nan 8.180 nan 0.000 0.647 44 E N 0.757 121.001 120.200 0.073 0.000 2.118 44 E HA -0.283 4.066 4.350 -0.002 0.000 0.195 44 E C 1.645 178.263 176.600 0.030 0.000 0.992 44 E CA 1.509 58.021 56.400 0.186 0.000 0.804 44 E CB -0.086 29.765 29.700 0.252 0.000 0.741 44 E HN 0.461 nan 8.360 nan 0.000 0.458 45 E N 0.947 121.087 120.200 -0.101 0.000 2.077 45 E HA -0.175 4.173 4.350 -0.002 0.000 0.193 45 E C 2.117 178.474 176.600 -0.405 0.000 0.989 45 E CA 1.024 57.197 56.400 -0.378 0.000 0.800 45 E CB 0.158 29.649 29.700 -0.347 0.000 0.746 45 E HN 0.053 nan 8.360 nan 0.000 0.452 46 V N 0.621 120.272 119.914 -0.439 0.000 2.287 46 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 46 V C 2.037 177.885 176.094 -0.411 0.000 1.053 46 V CA 1.877 63.870 62.300 -0.511 0.000 1.027 46 V CB -0.630 30.785 31.823 -0.680 0.000 0.646 46 V HN 0.284 nan 8.190 nan 0.000 0.447 47 F N 0.496 120.293 119.950 -0.255 0.000 2.084 47 F HA -0.089 4.437 4.527 -0.002 0.000 0.296 47 F C 2.363 178.166 175.800 0.005 0.000 1.111 47 F CA 1.214 59.100 58.000 -0.191 0.000 1.224 47 F CB -1.173 37.774 39.000 -0.089 0.000 0.991 47 F HN 0.188 nan 8.300 nan 0.000 0.471 48 D N 0.144 120.642 120.400 0.164 0.000 2.144 48 D HA -0.092 4.547 4.640 -0.002 0.000 0.199 48 D C 2.106 178.435 176.300 0.049 0.000 0.984 48 D CA 1.175 55.256 54.000 0.136 0.000 0.834 48 D CB -0.247 40.674 40.800 0.200 0.000 0.955 48 D HN 0.256 nan 8.370 nan 0.000 0.465 49 L N -0.218 120.957 121.223 -0.080 0.000 2.640 49 L HA 0.163 4.501 4.340 -0.002 0.000 0.230 49 L C 0.157 177.032 176.870 0.009 0.000 1.123 49 L CA -0.087 54.700 54.840 -0.089 0.000 0.900 49 L CB 0.096 41.999 42.059 -0.259 0.000 1.146 49 L HN -0.116 nan 8.230 nan 0.000 0.484 50 K N 1.356 121.817 120.400 0.102 0.000 3.148 50 K HA -0.169 4.150 4.320 -0.002 0.000 0.267 50 K C -0.210 176.467 176.600 0.129 0.000 0.996 50 K CA 0.308 56.712 56.287 0.195 0.000 0.737 50 K CB -1.693 30.883 32.500 0.127 0.000 1.308 50 K HN 0.328 nan 8.250 nan 0.000 0.470 51 L N 0.308 121.596 121.223 0.108 0.000 2.464 51 L HA 0.357 4.696 4.340 -0.002 0.000 0.264 51 L C 1.454 178.392 176.870 0.113 0.000 1.199 51 L CA 0.910 55.787 54.840 0.063 0.000 0.818 51 L CB 0.583 42.678 42.059 0.059 0.000 1.102 51 L HN 0.646 nan 8.230 nan 0.000 0.473 52 G N 0.712 109.259 108.800 -0.421 0.000 2.472 52 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.205 52 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.205 52 G C -1.275 173.103 174.900 -0.870 0.000 1.270 52 G CA -0.768 43.697 45.100 -1.058 0.000 0.974 52 G HN 0.585 nan 8.290 nan 0.000 0.542 53 W N 0.925 122.098 121.300 -0.211 0.000 2.181 53 W HA 0.524 5.183 4.660 -0.002 0.000 0.335 53 W C 0.211 176.723 176.519 -0.012 0.000 1.310 53 W CA 0.844 58.220 57.345 0.051 0.000 1.226 53 W CB 0.811 30.375 29.460 0.173 0.000 1.155 53 W HN 0.596 nan 8.180 nan 0.000 0.565 54 D N 1.772 122.377 120.400 0.341 0.000 2.936 54 D HA 0.418 5.056 4.640 -0.002 0.000 0.238 54 D C -1.759 174.658 176.300 0.196 0.000 1.248 54 D CA -0.467 53.643 54.000 0.183 0.000 0.903 54 D CB 1.767 42.639 40.800 0.120 0.000 1.544 54 D HN 0.046 nan 8.370 nan 0.000 0.543 55 V N 2.847 122.816 119.914 0.091 0.000 2.444 55 V HA 0.666 4.785 4.120 -0.002 0.000 0.294 55 V C 0.043 176.129 176.094 -0.013 0.000 1.022 55 V CA -0.551 61.780 62.300 0.052 0.000 0.850 55 V CB 1.752 33.531 31.823 -0.073 0.000 0.992 55 V HN 0.647 nan 8.190 nan 0.000 0.426 56 T N 3.140 117.692 114.554 -0.003 0.000 2.912 56 T HA 0.670 5.018 4.350 -0.002 0.000 0.299 56 T C 0.267 174.914 174.700 -0.088 0.000 1.052 56 T CA 0.342 62.333 62.100 -0.182 0.000 0.996 56 T CB 1.830 70.397 68.868 -0.503 0.000 1.070 56 T HN 0.826 nan 8.240 nan 0.000 0.465 57 A N 3.267 126.062 122.820 -0.042 0.000 2.500 57 A HA 0.540 4.859 4.320 -0.002 0.000 0.267 57 A C 0.395 178.045 177.584 0.109 0.000 1.290 57 A CA -0.433 51.679 52.037 0.124 0.000 0.928 57 A CB -0.862 18.237 19.000 0.164 0.000 1.066 57 A HN 1.028 nan 8.150 nan 0.000 0.516 58 F N -1.171 118.763 119.950 -0.027 0.000 3.067 58 F HA -0.251 4.274 4.527 -0.002 0.000 0.279 58 F C 1.523 177.210 175.800 -0.189 0.000 0.945 58 F CA 1.194 59.091 58.000 -0.171 0.000 0.948 58 F CB -1.854 37.004 39.000 -0.238 0.000 0.898 58 F HN 0.787 nan 8.300 nan 0.000 0.746 59 G N -0.376 108.407 108.800 -0.029 0.000 2.180 59 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.263 59 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.263 59 G C 0.702 175.577 174.900 -0.043 0.000 0.989 59 G CA 0.668 45.747 45.100 -0.035 0.000 0.692 59 G HN 0.638 nan 8.290 nan 0.000 0.526 60 R N -0.796 119.693 120.500 -0.017 0.000 2.981 60 R HA 0.490 4.828 4.340 -0.002 0.000 0.228 60 R C 1.253 177.553 176.300 0.000 0.000 1.421 60 R CA -0.192 55.892 56.100 -0.026 0.000 1.073 60 R CB 0.345 30.616 30.300 -0.048 0.000 1.568 60 R HN 0.369 nan 8.270 nan 0.000 0.514 61 N N -0.519 118.182 118.700 0.002 0.000 2.234 61 N HA 0.029 4.768 4.740 -0.002 0.000 0.227 61 N C -0.519 175.016 175.510 0.042 0.000 1.151 61 N CA -0.140 52.916 53.050 0.009 0.000 0.865 61 N CB 0.451 38.928 38.487 -0.016 0.000 1.066 61 N HN 0.180 nan 8.380 nan 0.000 0.515 62 N N 0.821 119.569 118.700 0.081 0.000 2.690 62 N HA 0.102 4.841 4.740 -0.002 0.000 0.255 62 N C -0.357 175.240 175.510 0.145 0.000 1.195 62 N CA -0.749 52.362 53.050 0.102 0.000 0.790 62 N CB 0.351 38.887 38.487 0.083 0.000 1.216 62 N HN 0.090 nan 8.380 nan 0.000 0.528 63 F N 3.295 123.254 119.950 0.016 0.000 2.095 63 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 63 F C 1.962 177.763 175.800 0.003 0.000 1.104 63 F CA 2.097 60.105 58.000 0.013 0.000 1.232 63 F CB -0.057 38.927 39.000 -0.026 0.000 0.987 63 F HN 0.483 nan 8.300 nan 0.000 0.475 64 A N 0.062 122.863 122.820 -0.031 0.000 1.978 64 A HA -0.081 4.237 4.320 -0.002 0.000 0.220 64 A C 2.327 179.782 177.584 -0.214 0.000 1.170 64 A CA 2.008 53.953 52.037 -0.154 0.000 0.636 64 A CB -1.431 17.548 19.000 -0.035 0.000 0.810 64 A HN 0.544 nan 8.150 nan 0.000 0.448 65 A N -1.800 120.923 122.820 -0.161 0.000 1.956 65 A HA 0.287 4.606 4.320 -0.002 0.000 0.212 65 A C 0.555 177.810 177.584 -0.549 0.000 1.188 65 A CA 0.721 52.590 52.037 -0.280 0.000 0.675 65 A CB -0.070 18.851 19.000 -0.132 0.000 0.845 65 A HN 0.579 nan 8.150 nan 0.000 0.455 66 H N -1.863 117.152 119.070 -0.092 0.000 3.172 66 H HA 0.575 5.129 4.556 -0.002 0.000 0.322 66 H C 0.063 175.449 175.328 0.097 0.000 1.003 66 H CA 0.223 56.258 56.048 -0.021 0.000 1.466 66 H CB 1.371 31.118 29.762 -0.024 0.000 1.673 66 H HN 0.552 nan 8.280 nan 0.000 0.512 67 G N 1.047 109.946 108.800 0.164 0.000 2.441 67 G HA2 0.505 4.464 3.960 -0.002 0.000 0.294 67 G HA3 0.505 4.464 3.960 -0.002 0.000 0.294 67 G C -2.379 172.562 174.900 0.069 0.000 1.393 67 G CA -0.651 44.456 45.100 0.012 0.000 0.796 67 G HN 0.446 nan 8.290 nan 0.000 0.494 68 L N -0.699 120.561 121.223 0.061 0.000 2.612 68 L HA 0.798 5.137 4.340 -0.002 0.000 0.256 68 L C -0.808 176.233 176.870 0.285 0.000 0.949 68 L CA -0.245 54.715 54.840 0.199 0.000 0.867 68 L CB 2.267 44.519 42.059 0.321 0.000 1.417 68 L HN 0.743 nan 8.230 nan 0.000 0.414 69 T N 4.365 119.115 114.554 0.326 0.000 2.841 69 T HA 0.840 5.188 4.350 -0.002 0.000 0.285 69 T C -1.075 173.900 174.700 0.458 0.000 0.991 69 T CA -0.322 62.004 62.100 0.376 0.000 0.966 69 T CB 1.159 70.236 68.868 0.348 0.000 0.962 69 T HN 0.363 nan 8.240 nan 0.000 0.438 70 L N 2.459 123.961 121.223 0.465 0.000 2.371 70 L HA 0.738 5.076 4.340 -0.002 0.000 0.262 70 L C -1.080 176.061 176.870 0.451 0.000 1.006 70 L CA -0.863 54.239 54.840 0.437 0.000 0.818 70 L CB 1.815 44.054 42.059 0.300 0.000 1.354 70 L HN 0.649 nan 8.230 nan 0.000 0.415 71 F N 0.077 120.119 119.950 0.153 0.000 2.539 71 F HA 0.542 5.068 4.527 -0.002 0.000 0.328 71 F C -0.272 175.494 175.800 -0.057 0.000 1.148 71 F CA -0.211 57.712 58.000 -0.127 0.000 0.940 71 F CB 1.732 40.429 39.000 -0.505 0.000 1.194 71 F HN 0.426 nan 8.300 nan 0.000 0.438 72 T N 7.649 122.008 114.554 -0.324 0.000 2.723 72 T HA 0.255 4.603 4.350 -0.002 0.000 0.297 72 T C 1.358 176.009 174.700 -0.082 0.000 0.925 72 T CA -0.172 61.856 62.100 -0.119 0.000 1.030 72 T CB 0.676 69.497 68.868 -0.079 0.000 0.905 72 T HN 0.598 nan 8.240 nan 0.000 0.502 73 L N 2.777 124.077 121.223 0.128 0.000 2.249 73 L HA 0.253 4.592 4.340 -0.002 0.000 0.207 73 L C 1.398 178.384 176.870 0.193 0.000 1.090 73 L CA 0.602 55.590 54.840 0.246 0.000 0.802 73 L CB 0.003 42.180 42.059 0.196 0.000 0.947 73 L HN 0.585 nan 8.230 nan 0.000 0.453 74 R N -1.385 119.182 120.500 0.112 0.000 2.690 74 R HA 0.518 4.857 4.340 -0.002 0.000 0.269 74 R C -1.571 174.738 176.300 0.015 0.000 1.037 74 R CA -0.794 55.344 56.100 0.065 0.000 0.877 74 R CB 1.379 31.747 30.300 0.113 0.000 1.255 74 R HN -0.164 nan 8.270 nan 0.000 0.467 75 N N -1.014 117.645 118.700 -0.069 0.000 3.227 75 N HA 0.578 5.316 4.740 -0.002 0.000 0.241 75 N C -1.728 173.687 175.510 -0.157 0.000 1.480 75 N CA 0.230 53.227 53.050 -0.089 0.000 0.886 75 N CB 2.061 40.513 38.487 -0.059 0.000 1.406 75 N HN 0.919 nan 8.380 nan 0.000 0.514 76 G N -0.916 107.818 108.800 -0.111 0.000 2.798 76 G HA2 0.528 4.487 3.960 -0.002 0.000 0.286 76 G HA3 0.528 4.487 3.960 -0.002 0.000 0.286 76 G C -1.290 173.621 174.900 0.019 0.000 1.389 76 G CA -0.378 44.684 45.100 -0.063 0.000 0.894 76 G HN 0.396 nan 8.290 nan 0.000 0.488 77 S N -0.073 115.690 115.700 0.105 0.000 2.531 77 S HA 0.388 4.856 4.470 -0.002 0.000 0.279 77 S C 1.698 176.347 174.600 0.082 0.000 1.305 77 S CA 0.139 58.418 58.200 0.131 0.000 1.058 77 S CB 1.396 64.700 63.200 0.174 0.000 0.899 77 S HN 1.078 nan 8.310 nan 0.000 0.493 78 A N 3.761 126.633 122.820 0.087 0.000 1.971 78 A HA -0.163 4.156 4.320 -0.002 0.000 0.222 78 A C 1.746 179.366 177.584 0.059 0.000 1.182 78 A CA 1.600 53.685 52.037 0.080 0.000 0.649 78 A CB -0.198 18.859 19.000 0.095 0.000 0.818 78 A HN 0.572 nan 8.150 nan 0.000 0.458 79 K N -1.817 118.613 120.400 0.049 0.000 2.399 79 K HA 0.285 4.604 4.320 -0.002 0.000 0.204 79 K C 1.069 177.685 176.600 0.027 0.000 1.023 79 K CA 0.573 56.879 56.287 0.030 0.000 1.127 79 K CB -0.091 32.417 32.500 0.014 0.000 0.856 79 K HN 0.817 nan 8.250 nan 0.000 0.514 80 G N 0.914 109.736 108.800 0.036 0.000 2.179 80 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.260 80 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.260 80 G C 0.132 175.041 174.900 0.016 0.000 0.977 80 G CA 0.254 45.370 45.100 0.026 0.000 0.641 80 G HN 0.192 nan 8.290 nan 0.000 0.533 81 M N -0.381 119.228 119.600 0.015 0.000 2.421 81 M HA 0.373 4.852 4.480 -0.002 0.000 0.287 81 M C -2.082 174.209 176.300 -0.015 0.000 1.183 81 M CA -1.862 53.426 55.300 -0.020 0.000 0.916 81 M CB 1.769 34.352 32.600 -0.028 0.000 1.701 81 M HN -0.071 nan 8.290 nan 0.000 0.470 82 P HA 0.076 nan 4.420 nan 0.000 0.240 82 P C -0.446 176.652 177.300 -0.338 0.000 1.190 82 P CA 0.722 63.671 63.100 -0.252 0.000 0.781 82 P CB 0.119 31.593 31.700 -0.377 0.000 0.931 83 Y N 1.058 121.345 120.300 -0.023 0.000 2.535 83 Y HA 0.126 4.674 4.550 -0.002 0.000 0.349 83 Y C 1.882 177.749 175.900 -0.055 0.000 0.992 83 Y CA -0.717 57.357 58.100 -0.043 0.000 1.248 83 Y CB 0.640 39.071 38.460 -0.048 0.000 1.124 83 Y HN -0.260 nan 8.280 nan 0.000 0.520 84 V N 0.108 120.048 119.914 0.044 0.000 3.041 84 V HA -0.067 4.051 4.120 -0.002 0.000 0.260 84 V C 1.018 177.098 176.094 -0.023 0.000 1.105 84 V CA 0.188 62.492 62.300 0.008 0.000 1.125 84 V CB -0.471 31.349 31.823 -0.005 0.000 0.730 84 V HN 0.633 nan 8.190 nan 0.000 0.479 85 K N 0.886 121.242 120.400 -0.073 0.000 2.504 85 K HA -0.083 4.236 4.320 -0.002 0.000 0.278 85 K C 1.123 177.585 176.600 -0.231 0.000 1.025 85 K CA 0.601 56.732 56.287 -0.260 0.000 1.093 85 K CB 0.423 32.667 32.500 -0.426 0.000 0.873 85 K HN 0.745 nan 8.250 nan 0.000 0.483 86 C N 4.724 123.922 119.300 -0.171 0.000 2.594 86 C HA 0.223 4.682 4.460 -0.002 0.000 0.265 86 C C 0.341 175.347 174.990 0.027 0.000 1.351 86 C CA -0.581 58.429 59.018 -0.013 0.000 1.744 86 C CB -1.268 26.526 27.740 0.090 0.000 1.890 86 C HN 0.702 nan 8.230 nan 0.000 0.551 87 Y N 0.129 120.446 120.300 0.028 0.000 2.567 87 Y HA 0.862 5.411 4.550 -0.002 0.000 0.333 87 Y C -0.147 175.766 175.900 0.021 0.000 1.106 87 Y CA -1.005 57.108 58.100 0.022 0.000 1.157 87 Y CB 0.763 39.232 38.460 0.016 0.000 1.277 87 Y HN 0.246 nan 8.280 nan 0.000 0.490 88 A N 0.862 123.807 122.820 0.208 0.000 2.566 88 A HA 0.727 5.046 4.320 -0.002 0.000 0.292 88 A C -1.610 176.064 177.584 0.150 0.000 1.112 88 A CA -0.816 51.299 52.037 0.130 0.000 0.707 88 A CB 2.148 21.185 19.000 0.061 0.000 1.302 88 A HN 0.861 nan 8.150 nan 0.000 0.409 89 E N 0.688 120.959 120.200 0.119 0.000 2.304 89 E HA 0.502 4.851 4.350 -0.002 0.000 0.277 89 E C -1.525 175.127 176.600 0.087 0.000 0.898 89 E CA -0.487 55.971 56.400 0.096 0.000 0.764 89 E CB 1.478 31.234 29.700 0.094 0.000 1.216 89 E HN 0.579 nan 8.360 nan 0.000 0.419 90 K N 2.906 123.354 120.400 0.080 0.000 2.385 90 K HA 0.547 4.866 4.320 -0.002 0.000 0.248 90 K C -1.102 175.542 176.600 0.074 0.000 0.955 90 K CA -1.051 55.295 56.287 0.100 0.000 0.816 90 K CB 2.096 34.670 32.500 0.125 0.000 1.250 90 K HN 0.347 nan 8.250 nan 0.000 0.434 91 I N 2.089 122.710 120.570 0.084 0.000 2.509 91 I HA 0.443 4.611 4.170 -0.002 0.000 0.293 91 I C -1.359 174.884 176.117 0.210 0.000 1.020 91 I CA -0.566 60.727 61.300 -0.011 0.000 1.088 91 I CB 1.515 39.328 38.000 -0.312 0.000 1.267 91 I HN 0.622 nan 8.210 nan 0.000 0.430 92 M N 6.159 125.933 119.600 0.289 0.000 2.631 92 M HA 0.426 4.905 4.480 -0.002 0.000 0.288 92 M C -1.309 175.378 176.300 0.646 0.000 1.260 92 M CA -0.641 54.958 55.300 0.498 0.000 0.842 92 M CB 2.346 35.162 32.600 0.360 0.000 1.743 92 M HN 0.539 nan 8.290 nan 0.000 0.461 93 H N 0.612 119.968 119.070 0.476 0.000 2.708 93 H HA 0.644 5.198 4.556 -0.002 0.000 0.320 93 H C -1.916 173.512 175.328 0.166 0.000 0.991 93 H CA -0.794 55.436 56.048 0.303 0.000 1.243 93 H CB 1.157 31.006 29.762 0.145 0.000 1.446 93 H HN 0.437 nan 8.280 nan 0.000 0.502 94 V N 6.615 126.729 119.914 0.333 0.000 2.350 94 V HA 0.276 4.395 4.120 -0.002 0.000 0.276 94 V C 0.399 176.523 176.094 0.050 0.000 1.028 94 V CA -0.591 61.823 62.300 0.190 0.000 0.860 94 V CB 0.979 32.971 31.823 0.282 0.000 0.990 94 V HN 0.787 nan 8.190 nan 0.000 0.453 95 R N 2.521 122.930 120.500 -0.152 0.000 2.582 95 R HA 0.168 4.507 4.340 -0.002 0.000 0.271 95 R C 0.378 176.652 176.300 -0.042 0.000 1.078 95 R CA -0.491 55.495 56.100 -0.190 0.000 1.127 95 R CB 0.400 30.514 30.300 -0.310 0.000 1.038 95 R HN 0.720 nan 8.270 nan 0.000 0.500 96 D N 1.720 122.118 120.400 -0.005 0.000 2.581 96 D HA -0.121 4.518 4.640 -0.002 0.000 0.238 96 D C 0.410 176.730 176.300 0.034 0.000 1.145 96 D CA 1.434 55.467 54.000 0.055 0.000 0.866 96 D CB 0.494 41.328 40.800 0.056 0.000 1.151 96 D HN 0.683 nan 8.370 nan 0.000 0.500 97 A N 3.294 126.173 122.820 0.099 0.000 3.132 97 A HA -0.303 4.016 4.320 -0.002 0.000 0.266 97 A C 0.766 178.324 177.584 -0.043 0.000 1.216 97 A CA 1.561 53.631 52.037 0.055 0.000 0.985 97 A CB -2.013 16.983 19.000 -0.007 0.000 1.102 97 A HN 0.743 nan 8.150 nan 0.000 0.833 98 Q N 0.317 120.099 119.800 -0.030 0.000 2.288 98 Q HA 0.504 4.843 4.340 -0.002 0.000 0.258 98 Q C -0.487 175.500 176.000 -0.021 0.000 0.957 98 Q CA -0.184 55.545 55.803 -0.123 0.000 0.919 98 Q CB 0.809 29.435 28.738 -0.187 0.000 1.185 98 Q HN 0.504 nan 8.270 nan 0.000 0.408 99 V N 3.984 123.801 119.914 -0.161 0.000 2.481 99 V HA 0.259 4.378 4.120 -0.002 0.000 0.286 99 V C -0.015 176.022 176.094 -0.095 0.000 1.042 99 V CA -0.492 61.759 62.300 -0.083 0.000 0.928 99 V CB 1.826 33.466 31.823 -0.305 0.000 0.986 99 V HN 0.821 nan 8.190 nan 0.000 0.462 100 T N 7.816 122.259 114.554 -0.186 0.000 2.738 100 T HA 0.336 4.685 4.350 -0.002 0.000 0.298 100 T C -2.492 171.966 174.700 -0.403 0.000 0.962 100 T CA -1.026 60.777 62.100 -0.495 0.000 0.972 100 T CB 1.274 69.659 68.868 -0.805 0.000 0.928 100 T HN 0.431 nan 8.240 nan 0.000 0.474 101 P HA 0.080 nan 4.420 nan 0.000 0.268 101 P C 0.016 177.335 177.300 0.030 0.000 1.208 101 P CA -0.580 62.406 63.100 -0.190 0.000 0.777 101 P CB 0.390 31.907 31.700 -0.306 0.000 0.875 102 M N 4.599 124.212 119.600 0.023 0.000 2.338 102 M HA 0.044 4.523 4.480 -0.002 0.000 0.360 102 M C 0.115 176.443 176.300 0.047 0.000 1.547 102 M CA 1.151 56.446 55.300 -0.008 0.000 1.001 102 M CB -0.809 31.702 32.600 -0.148 0.000 2.008 102 M HN 0.460 nan 8.290 nan 0.000 0.464 103 H N 3.532 122.489 119.070 -0.188 0.000 3.017 103 H HA 0.597 5.152 4.556 -0.002 0.000 0.346 103 H C -1.832 173.184 175.328 -0.520 0.000 1.286 103 H CA -1.085 54.693 56.048 -0.451 0.000 1.120 103 H CB 0.454 29.477 29.762 -1.233 0.000 1.860 103 H HN 0.620 nan 8.280 nan 0.000 0.542 104 F N -0.356 119.168 119.950 -0.710 0.000 2.654 104 F HA 0.654 5.180 4.527 -0.002 0.000 0.334 104 F C -1.041 174.259 175.800 -0.834 0.000 1.078 104 F CA -1.117 56.389 58.000 -0.823 0.000 0.986 104 F CB 1.384 39.875 39.000 -0.847 0.000 1.362 104 F HN 0.493 nan 8.300 nan 0.000 0.498 105 H N -0.184 118.997 119.070 0.185 0.000 2.492 105 H HA 0.165 4.720 4.556 -0.002 0.000 0.345 105 H C -0.486 174.936 175.328 0.156 0.000 1.136 105 H CA -0.755 55.358 56.048 0.107 0.000 1.202 105 H CB 1.389 31.265 29.762 0.191 0.000 1.524 105 H HN 0.908 nan 8.280 nan 0.000 0.506 106 W N 1.347 122.892 121.300 0.409 0.000 2.388 106 W HA 0.005 4.664 4.660 -0.002 0.000 0.294 106 W C 2.081 178.714 176.519 0.191 0.000 1.212 106 W CA 0.510 58.026 57.345 0.284 0.000 1.271 106 W CB 0.252 29.843 29.460 0.219 0.000 1.126 106 W HN 0.384 nan 8.180 nan 0.000 0.535 107 R N -0.797 119.947 120.500 0.406 0.000 2.302 107 R HA 0.112 4.451 4.340 -0.002 0.000 0.187 107 R C 0.600 177.014 176.300 0.190 0.000 0.904 107 R CA -0.358 55.897 56.100 0.258 0.000 1.105 107 R CB -0.381 30.053 30.300 0.223 0.000 1.239 107 R HN -0.140 nan 8.270 nan 0.000 0.620 108 K N 2.849 123.359 120.400 0.183 0.000 2.472 108 K HA -0.037 4.282 4.320 -0.002 0.000 0.280 108 K C -0.241 176.422 176.600 0.105 0.000 1.028 108 K CA 0.289 56.624 56.287 0.081 0.000 1.045 108 K CB 0.560 33.001 32.500 -0.099 0.000 0.902 108 K HN -0.036 nan 8.250 nan 0.000 0.478 109 R N 3.738 124.281 120.500 0.071 0.000 2.346 109 R HA 0.152 4.491 4.340 -0.002 0.000 0.311 109 R C -1.073 175.248 176.300 0.033 0.000 0.983 109 R CA -0.536 55.599 56.100 0.059 0.000 0.880 109 R CB 0.916 31.245 30.300 0.048 0.000 1.100 109 R HN 0.825 nan 8.270 nan 0.000 0.453 110 E N 2.470 122.681 120.200 0.018 0.000 2.314 110 E HA 0.278 4.627 4.350 -0.002 0.000 0.272 110 E C -1.544 175.043 176.600 -0.023 0.000 0.884 110 E CA -1.092 55.310 56.400 0.003 0.000 0.753 110 E CB 1.930 31.639 29.700 0.015 0.000 1.213 110 E HN 0.381 nan 8.360 nan 0.000 0.432 111 D N 2.526 122.914 120.400 -0.021 0.000 2.317 111 D HA 0.272 4.911 4.640 -0.002 0.000 0.234 111 D C -0.472 175.796 176.300 -0.054 0.000 1.112 111 D CA -0.349 53.627 54.000 -0.040 0.000 0.840 111 D CB 0.829 41.609 40.800 -0.034 0.000 1.078 111 D HN 0.326 nan 8.370 nan 0.000 0.486 112 I N 3.709 124.227 120.570 -0.088 0.000 2.342 112 I HA 0.329 4.498 4.170 -0.002 0.000 0.291 112 I C 0.186 176.226 176.117 -0.128 0.000 1.010 112 I CA -0.501 60.720 61.300 -0.132 0.000 1.308 112 I CB 0.585 38.459 38.000 -0.211 0.000 1.400 112 I HN 0.271 nan 8.210 nan 0.000 0.488 113 I N 5.898 126.397 120.570 -0.118 0.000 2.466 113 I HA 0.266 4.434 4.170 -0.002 0.000 0.289 113 I C 0.243 176.305 176.117 -0.092 0.000 1.026 113 I CA -0.696 60.549 61.300 -0.091 0.000 1.078 113 I CB 1.734 39.695 38.000 -0.066 0.000 1.249 113 I HN 0.395 nan 8.210 nan 0.000 0.429 114 N N 5.975 124.625 118.700 -0.082 0.000 2.415 114 N HA 0.167 4.905 4.740 -0.002 0.000 0.250 114 N C 0.655 176.140 175.510 -0.040 0.000 1.127 114 N CA 0.091 53.105 53.050 -0.060 0.000 0.945 114 N CB 0.703 39.157 38.487 -0.056 0.000 1.196 114 N HN 0.494 nan 8.380 nan 0.000 0.499 115 R N 1.823 122.298 120.500 -0.042 0.000 2.297 115 R HA 0.211 4.550 4.340 -0.002 0.000 0.197 115 R C 0.598 176.881 176.300 -0.028 0.000 0.943 115 R CA 0.261 56.333 56.100 -0.046 0.000 1.038 115 R CB 0.268 30.522 30.300 -0.076 0.000 0.957 115 R HN 0.652 nan 8.270 nan 0.000 0.484 116 G N -1.535 107.255 108.800 -0.016 0.000 2.339 116 G HA2 0.347 4.306 3.960 -0.002 0.000 0.302 116 G HA3 0.347 4.306 3.960 -0.002 0.000 0.302 116 G C -0.320 174.629 174.900 0.081 0.000 1.425 116 G CA -0.327 44.807 45.100 0.057 0.000 0.899 116 G HN 0.309 nan 8.290 nan 0.000 0.619 117 G N -1.049 107.916 108.800 0.276 0.000 2.578 117 G HA2 0.454 4.412 3.960 -0.002 0.000 0.232 117 G HA3 0.454 4.412 3.960 -0.002 0.000 0.232 117 G C 1.084 176.130 174.900 0.243 0.000 1.176 117 G CA 1.051 46.356 45.100 0.341 0.000 0.968 117 G HN 2.313 nan 8.290 nan 0.000 0.583 118 G N -0.006 108.938 108.800 0.240 0.000 2.514 118 G HA2 0.471 4.430 3.960 -0.002 0.000 0.245 118 G HA3 0.471 4.430 3.960 -0.002 0.000 0.245 118 G C -0.084 174.880 174.900 0.107 0.000 1.488 118 G CA 0.338 45.568 45.100 0.217 0.000 1.063 118 G HN 0.863 nan 8.290 nan 0.000 0.557 119 N N -0.684 118.036 118.700 0.032 0.000 2.361 119 N HA 0.404 5.143 4.740 -0.002 0.000 0.302 119 N C -1.285 174.177 175.510 -0.080 0.000 1.074 119 N CA -0.508 52.488 53.050 -0.089 0.000 0.850 119 N CB 2.340 40.666 38.487 -0.268 0.000 1.228 119 N HN 0.229 nan 8.380 nan 0.000 0.491 120 L N 2.732 123.889 121.223 -0.110 0.000 2.275 120 L HA 0.464 4.803 4.340 -0.002 0.000 0.288 120 L C -0.784 175.932 176.870 -0.256 0.000 1.046 120 L CA -0.425 54.329 54.840 -0.143 0.000 0.805 120 L CB 0.496 42.471 42.059 -0.140 0.000 1.193 120 L HN 0.378 nan 8.230 nan 0.000 0.426 121 I N 6.517 126.827 120.570 -0.434 0.000 2.321 121 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 121 I C -0.377 175.286 176.117 -0.758 0.000 0.998 121 I CA -0.490 60.413 61.300 -0.661 0.000 1.227 121 I CB 1.357 38.799 38.000 -0.931 0.000 1.368 121 I HN 0.213 nan 8.210 nan 0.000 0.466 122 V N 6.149 125.794 119.914 -0.448 0.000 2.409 122 V HA 0.356 4.475 4.120 -0.002 0.000 0.291 122 V C 0.159 176.132 176.094 -0.201 0.000 1.020 122 V CA -0.789 61.362 62.300 -0.248 0.000 0.848 122 V CB 1.981 33.751 31.823 -0.089 0.000 0.990 122 V HN 0.724 nan 8.190 nan 0.000 0.430 123 E N 4.809 124.954 120.200 -0.091 0.000 2.175 123 E HA 0.701 5.049 4.350 -0.002 0.000 0.278 123 E C -1.575 175.103 176.600 0.129 0.000 0.969 123 E CA -0.572 55.860 56.400 0.053 0.000 0.796 123 E CB 1.374 31.257 29.700 0.306 0.000 1.104 123 E HN 0.626 nan 8.360 nan 0.000 0.395 124 L N 4.636 125.848 121.223 -0.018 0.000 2.410 124 L HA 0.580 4.919 4.340 -0.002 0.000 0.270 124 L C -1.429 175.368 176.870 -0.123 0.000 0.983 124 L CA -0.821 54.046 54.840 0.045 0.000 0.822 124 L CB 1.418 43.480 42.059 0.004 0.000 1.285 124 L HN 0.612 nan 8.230 nan 0.000 0.409 125 W N 1.388 122.770 121.300 0.136 0.000 3.129 125 W HA 0.420 5.079 4.660 -0.002 0.000 0.333 125 W C -0.257 176.355 176.519 0.155 0.000 1.141 125 W CA -0.528 56.895 57.345 0.130 0.000 1.224 125 W CB 1.228 30.761 29.460 0.123 0.000 1.393 125 W HN 0.292 nan 8.180 nan 0.000 0.499 126 N N 1.483 120.366 118.700 0.305 0.000 2.441 126 N HA 0.356 5.094 4.740 -0.002 0.000 0.251 126 N C -0.147 175.491 175.510 0.213 0.000 1.242 126 N CA 0.151 53.303 53.050 0.169 0.000 0.898 126 N CB 0.917 39.458 38.487 0.089 0.000 1.100 126 N HN 0.533 nan 8.380 nan 0.000 0.443 127 A N 1.118 123.933 122.820 -0.009 0.000 2.328 127 A HA 0.148 4.466 4.320 -0.002 0.000 0.284 127 A C 0.437 178.003 177.584 -0.029 0.000 1.160 127 A CA -0.560 51.447 52.037 -0.050 0.000 0.818 127 A CB 0.369 18.973 19.000 -0.659 0.000 1.087 127 A HN 0.587 nan 8.150 nan 0.000 0.504 128 D N 1.254 121.696 120.400 0.070 0.000 2.384 128 D HA 0.122 4.760 4.640 -0.002 0.000 0.244 128 D C 1.368 177.679 176.300 0.018 0.000 1.251 128 D CA 0.167 54.196 54.000 0.048 0.000 0.961 128 D CB 1.293 42.137 40.800 0.074 0.000 1.116 128 D HN 0.396 nan 8.370 nan 0.000 0.484 129 S N 0.175 115.890 115.700 0.024 0.000 2.400 129 S HA -0.153 4.316 4.470 -0.002 0.000 0.232 129 S C 1.287 175.921 174.600 0.056 0.000 1.025 129 S CA 0.798 59.016 58.200 0.029 0.000 0.993 129 S CB -0.102 63.116 63.200 0.030 0.000 0.808 129 S HN 0.403 nan 8.310 nan 0.000 0.478 130 N N 0.901 119.642 118.700 0.068 0.000 2.370 130 N HA 0.075 4.814 4.740 -0.002 0.000 0.198 130 N C -0.231 175.361 175.510 0.137 0.000 1.156 130 N CA 0.190 53.295 53.050 0.093 0.000 0.839 130 N CB 0.032 38.565 38.487 0.078 0.000 0.989 130 N HN 0.402 nan 8.380 nan 0.000 0.468 131 E N -0.946 119.337 120.200 0.139 0.000 2.971 131 E HA -0.216 4.132 4.350 -0.002 0.000 0.278 131 E C -0.351 176.486 176.600 0.396 0.000 1.009 131 E CA 0.639 57.182 56.400 0.238 0.000 0.862 131 E CB -0.662 29.151 29.700 0.188 0.000 1.436 131 E HN 0.317 nan 8.360 nan 0.000 0.434 132 Q N -0.122 119.824 119.800 0.243 0.000 2.169 132 Q HA 0.335 4.673 4.340 -0.002 0.000 0.234 132 Q C 0.474 176.569 176.000 0.158 0.000 0.980 132 Q CA 0.063 55.953 55.803 0.145 0.000 0.941 132 Q CB 0.721 29.482 28.738 0.039 0.000 1.199 132 Q HN 0.265 nan 8.270 nan 0.000 0.496 133 T N -1.818 112.684 114.554 -0.088 0.000 2.814 133 T HA 0.623 4.971 4.350 -0.002 0.000 0.297 133 T C 0.050 174.794 174.700 0.074 0.000 0.956 133 T CA -0.629 61.421 62.100 -0.084 0.000 1.123 133 T CB 0.614 69.034 68.868 -0.747 0.000 0.902 133 T HN 0.536 nan 8.240 nan 0.000 0.528 134 A N 2.716 125.674 122.820 0.231 0.000 2.264 134 A HA 0.509 4.828 4.320 -0.002 0.000 0.304 134 A C 0.879 178.647 177.584 0.306 0.000 1.100 134 A CA -0.830 51.330 52.037 0.205 0.000 0.839 134 A CB 0.443 19.531 19.000 0.147 0.000 1.121 134 A HN 0.867 nan 8.150 nan 0.000 0.496 135 D N 0.329 120.854 120.400 0.208 0.000 2.349 135 D HA 0.071 4.710 4.640 -0.002 0.000 0.214 135 D C 0.598 176.966 176.300 0.112 0.000 1.063 135 D CA 0.582 54.698 54.000 0.193 0.000 0.847 135 D CB 0.042 40.930 40.800 0.146 0.000 0.933 135 D HN 0.544 nan 8.370 nan 0.000 0.513 136 S N 0.571 116.330 115.700 0.099 0.000 2.579 136 S HA 0.086 4.555 4.470 -0.002 0.000 0.275 136 S C 0.195 174.816 174.600 0.035 0.000 1.345 136 S CA -0.787 57.446 58.200 0.056 0.000 1.031 136 S CB 1.345 64.574 63.200 0.048 0.000 0.892 136 S HN -0.125 nan 8.310 nan 0.000 0.529 137 D N 1.073 121.479 120.400 0.011 0.000 2.423 137 D HA 0.266 4.905 4.640 -0.002 0.000 0.238 137 D C 0.404 176.701 176.300 -0.004 0.000 1.142 137 D CA 0.028 54.023 54.000 -0.008 0.000 0.884 137 D CB 0.176 40.964 40.800 -0.021 0.000 1.199 137 D HN 0.663 nan 8.370 nan 0.000 0.438 138 I N -1.848 118.717 120.570 -0.008 0.000 2.428 138 I HA 0.447 4.616 4.170 -0.002 0.000 0.296 138 I C -0.202 175.910 176.117 -0.008 0.000 0.985 138 I CA -0.480 60.820 61.300 0.002 0.000 1.260 138 I CB 1.683 39.687 38.000 0.006 0.000 1.389 138 I HN -0.063 nan 8.210 nan 0.000 0.484 139 T N 6.237 120.784 114.554 -0.011 0.000 2.791 139 T HA 0.610 4.959 4.350 -0.002 0.000 0.288 139 T C -0.271 174.424 174.700 -0.009 0.000 0.999 139 T CA -0.506 61.579 62.100 -0.024 0.000 0.952 139 T CB 1.282 70.132 68.868 -0.031 0.000 0.938 139 T HN 0.635 nan 8.240 nan 0.000 0.444 140 V N 1.029 120.943 119.914 0.001 0.000 3.040 140 V HA 0.887 5.005 4.120 -0.002 0.000 0.312 140 V C -0.745 175.349 176.094 0.001 0.000 1.115 140 V CA -1.049 61.255 62.300 0.007 0.000 0.998 140 V CB 2.024 33.861 31.823 0.024 0.000 1.042 140 V HN 0.510 nan 8.190 nan 0.000 0.433 141 V N 3.525 123.435 119.914 -0.008 0.000 2.384 141 V HA 0.534 4.653 4.120 -0.002 0.000 0.287 141 V C -0.258 175.827 176.094 -0.015 0.000 1.020 141 V CA -0.269 62.023 62.300 -0.012 0.000 0.850 141 V CB 1.372 33.186 31.823 -0.016 0.000 0.987 141 V HN 0.777 nan 8.190 nan 0.000 0.436 142 I N 4.136 124.699 120.570 -0.012 0.000 2.371 142 I HA 0.389 4.557 4.170 -0.002 0.000 0.282 142 I C -0.081 176.023 176.117 -0.023 0.000 1.031 142 I CA -0.327 60.961 61.300 -0.021 0.000 1.180 142 I CB 1.037 39.027 38.000 -0.018 0.000 1.336 142 I HN 0.647 nan 8.210 nan 0.000 0.467 143 D N 5.550 125.933 120.400 -0.028 0.000 2.699 143 D HA -0.189 4.450 4.640 -0.002 0.000 0.239 143 D C 1.122 177.408 176.300 -0.022 0.000 1.136 143 D CA 1.446 55.430 54.000 -0.027 0.000 0.668 143 D CB -0.774 40.010 40.800 -0.028 0.000 1.060 143 D HN 1.128 nan 8.370 nan 0.000 0.429 144 G N -0.804 107.983 108.800 -0.021 0.000 2.176 144 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.253 144 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.253 144 G C 0.575 175.464 174.900 -0.017 0.000 0.979 144 G CA 0.392 45.480 45.100 -0.019 0.000 0.641 144 G HN 0.841 nan 8.290 nan 0.000 0.530 145 C N 2.196 121.486 119.300 -0.016 0.000 2.223 145 C HA 0.746 5.205 4.460 -0.002 0.000 0.324 145 C C 1.046 176.027 174.990 -0.014 0.000 1.196 145 C CA -1.059 57.951 59.018 -0.014 0.000 1.628 145 C CB -0.375 27.359 27.740 -0.010 0.000 2.229 145 C HN 0.504 nan 8.230 nan 0.000 0.486 146 R N 4.766 125.254 120.500 -0.021 0.000 2.340 146 R HA 0.440 4.779 4.340 -0.002 0.000 0.300 146 R C -0.166 176.108 176.300 -0.044 0.000 1.069 146 R CA 0.274 56.358 56.100 -0.028 0.000 0.984 146 R CB 0.526 30.808 30.300 -0.029 0.000 1.003 146 R HN 0.924 nan 8.270 nan 0.000 0.459 147 Q N 2.786 122.550 119.800 -0.060 0.000 2.418 147 Q HA 0.348 4.686 4.340 -0.002 0.000 0.282 147 Q C -1.697 174.173 176.000 -0.218 0.000 1.044 147 Q CA -1.217 54.500 55.803 -0.144 0.000 0.813 147 Q CB 2.106 30.773 28.738 -0.118 0.000 1.428 147 Q HN 0.368 nan 8.270 nan 0.000 0.402 148 K N 0.970 121.156 120.400 -0.356 0.000 2.221 148 K HA 0.492 4.811 4.320 -0.002 0.000 0.258 148 K C -1.281 174.976 176.600 -0.572 0.000 0.944 148 K CA -0.381 55.721 56.287 -0.309 0.000 0.823 148 K CB 1.145 33.539 32.500 -0.176 0.000 1.113 148 K HN 0.630 nan 8.250 nan 0.000 0.431 149 H N 0.020 119.057 119.070 -0.056 0.000 2.949 149 H HA 0.207 4.761 4.556 -0.002 0.000 0.356 149 H C -0.495 174.781 175.328 -0.086 0.000 1.212 149 H CA -0.679 55.326 56.048 -0.071 0.000 1.136 149 H CB 1.812 31.523 29.762 -0.085 0.000 1.869 149 H HN 0.801 nan 8.280 nan 0.000 0.556 150 T N -1.049 113.532 114.554 0.045 0.000 2.898 150 T HA 0.480 4.829 4.350 -0.002 0.000 0.301 150 T C 0.649 175.259 174.700 -0.150 0.000 1.049 150 T CA -0.566 61.507 62.100 -0.046 0.000 1.095 150 T CB 0.592 69.431 68.868 -0.048 0.000 0.976 150 T HN 0.685 nan 8.240 nan 0.000 0.539 151 A N 1.409 124.122 122.820 -0.178 0.000 2.584 151 A HA 0.469 4.787 4.320 -0.002 0.000 0.239 151 A C 1.716 178.755 177.584 -0.907 0.000 1.043 151 A CA 0.268 52.083 52.037 -0.370 0.000 0.756 151 A CB -1.440 17.499 19.000 -0.101 0.000 0.963 151 A HN 2.458 nan 8.150 nan 0.000 0.511 152 G N 1.959 109.789 108.800 -1.617 0.000 2.148 152 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.254 152 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.254 152 G C 0.514 175.005 174.900 -0.682 0.000 0.981 152 G CA 0.439 44.407 45.100 -1.887 0.000 0.670 152 G HN 1.247 nan 8.290 nan 0.000 0.528 153 S N 0.253 115.675 115.700 -0.463 0.000 2.558 153 S HA 0.334 4.802 4.470 -0.002 0.000 0.288 153 S C 0.526 175.000 174.600 -0.210 0.000 1.318 153 S CA 0.291 58.333 58.200 -0.264 0.000 1.056 153 S CB 0.825 63.889 63.200 -0.226 0.000 0.853 153 S HN 0.506 nan 8.310 nan 0.000 0.505 154 Q N 2.253 121.962 119.800 -0.151 0.000 2.347 154 Q HA 0.473 4.812 4.340 -0.002 0.000 0.262 154 Q C -0.999 174.888 176.000 -0.188 0.000 0.980 154 Q CA -0.222 55.503 55.803 -0.130 0.000 0.867 154 Q CB 1.036 29.765 28.738 -0.016 0.000 1.242 154 Q HN 0.519 nan 8.270 nan 0.000 0.453 155 L N 2.095 123.186 121.223 -0.221 0.000 2.334 155 L HA 0.594 4.933 4.340 -0.002 0.000 0.276 155 L C -0.113 176.628 176.870 -0.215 0.000 1.014 155 L CA -0.826 53.877 54.840 -0.229 0.000 0.815 155 L CB 1.725 43.646 42.059 -0.230 0.000 1.268 155 L HN 0.418 nan 8.230 nan 0.000 0.428 156 R N 3.346 123.732 120.500 -0.191 0.000 2.255 156 R HA 0.549 4.888 4.340 -0.002 0.000 0.326 156 R C -1.361 174.844 176.300 -0.157 0.000 0.986 156 R CA -0.565 55.421 56.100 -0.189 0.000 0.847 156 R CB 0.778 30.967 30.300 -0.186 0.000 1.111 156 R HN 0.617 nan 8.270 nan 0.000 0.452 157 L N 3.933 125.063 121.223 -0.156 0.000 2.262 157 L HA 0.314 4.653 4.340 -0.002 0.000 0.288 157 L C -0.010 176.795 176.870 -0.107 0.000 1.035 157 L CA -0.538 54.229 54.840 -0.122 0.000 0.820 157 L CB 1.686 43.671 42.059 -0.123 0.000 1.204 157 L HN 0.662 nan 8.230 nan 0.000 0.424 158 S N 3.813 119.460 115.700 -0.088 0.000 2.603 158 S HA 0.289 4.758 4.470 -0.002 0.000 0.268 158 S C -2.268 172.310 174.600 -0.037 0.000 1.317 158 S CA -1.032 57.130 58.200 -0.063 0.000 1.012 158 S CB 0.680 63.848 63.200 -0.054 0.000 0.926 158 S HN 0.379 nan 8.310 nan 0.000 0.539 159 P HA 0.102 nan 4.420 nan 0.000 0.261 159 P C 0.929 178.222 177.300 -0.010 0.000 1.173 159 P CA 1.368 64.469 63.100 0.002 0.000 0.760 159 P CB 0.054 31.773 31.700 0.032 0.000 0.783 160 G N 2.012 110.801 108.800 -0.018 0.000 2.254 160 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.225 160 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.225 160 G C 0.070 174.950 174.900 -0.034 0.000 1.003 160 G CA -0.340 44.746 45.100 -0.023 0.000 0.622 160 G HN 0.541 nan 8.290 nan 0.000 0.507 161 E N 0.798 120.973 120.200 -0.042 0.000 2.319 161 E HA 0.590 4.938 4.350 -0.002 0.000 0.268 161 E C 0.130 176.693 176.600 -0.061 0.000 1.050 161 E CA 0.285 56.655 56.400 -0.050 0.000 0.878 161 E CB 1.532 31.198 29.700 -0.057 0.000 1.066 161 E HN 0.654 nan 8.360 nan 0.000 0.406 162 S N 1.417 117.081 115.700 -0.061 0.000 2.550 162 S HA 0.614 5.083 4.470 -0.002 0.000 0.270 162 S C -0.976 173.585 174.600 -0.064 0.000 1.145 162 S CA -0.919 57.240 58.200 -0.068 0.000 0.852 162 S CB 1.209 64.374 63.200 -0.059 0.000 1.119 162 S HN 0.516 nan 8.310 nan 0.000 0.465 163 I N 1.374 121.900 120.570 -0.074 0.000 2.545 163 I HA 0.608 4.777 4.170 -0.002 0.000 0.292 163 I C -0.885 175.193 176.117 -0.065 0.000 1.040 163 I CA -0.756 60.505 61.300 -0.066 0.000 1.068 163 I CB 1.684 39.639 38.000 -0.075 0.000 1.251 163 I HN 1.064 nan 8.210 nan 0.000 0.424 164 C N 8.309 127.580 119.300 -0.049 0.000 2.325 164 C HA 0.547 5.005 4.460 -0.002 0.000 0.347 164 C C -0.259 174.701 174.990 -0.051 0.000 1.263 164 C CA -0.644 58.348 59.018 -0.044 0.000 1.806 164 C CB -0.772 26.951 27.740 -0.028 0.000 2.405 164 C HN 0.646 nan 8.230 nan 0.000 0.537 165 L N 8.797 129.978 121.223 -0.070 0.000 2.277 165 L HA 0.395 4.734 4.340 -0.002 0.000 0.284 165 L C -2.072 174.784 176.870 -0.023 0.000 1.028 165 L CA -1.591 53.199 54.840 -0.084 0.000 0.835 165 L CB 0.951 42.865 42.059 -0.241 0.000 1.215 165 L HN 0.454 nan 8.230 nan 0.000 0.425 166 P HA 0.160 nan 4.420 nan 0.000 0.270 166 P C -2.458 174.863 177.300 0.036 0.000 1.223 166 P CA -1.215 61.894 63.100 0.014 0.000 0.785 166 P CB -0.160 31.538 31.700 -0.002 0.000 0.923 167 P HA 0.041 nan 4.420 nan 0.000 0.264 167 P C 0.974 178.239 177.300 -0.057 0.000 1.183 167 P CA 1.384 64.530 63.100 0.076 0.000 0.763 167 P CB -0.037 31.721 31.700 0.098 0.000 0.807 168 G N 1.503 110.195 108.800 -0.179 0.000 2.195 168 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.246 168 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.246 168 G C -0.253 174.338 174.900 -0.515 0.000 0.984 168 G CA -0.221 44.495 45.100 -0.640 0.000 0.633 168 G HN 0.591 nan 8.290 nan 0.000 0.525 169 L N 1.891 123.016 121.223 -0.162 0.000 2.278 169 L HA 0.674 5.013 4.340 -0.002 0.000 0.287 169 L C 0.321 177.281 176.870 0.149 0.000 1.072 169 L CA -1.414 53.421 54.840 -0.008 0.000 0.819 169 L CB -0.068 42.015 42.059 0.040 0.000 1.176 169 L HN 0.191 nan 8.230 nan 0.000 0.435 170 Y N 5.720 126.115 120.300 0.160 0.000 2.511 170 Y HA 0.238 4.786 4.550 -0.002 0.000 0.332 170 Y C 0.498 176.511 175.900 0.189 0.000 1.177 170 Y CA 0.158 58.348 58.100 0.150 0.000 1.422 170 Y CB 0.316 38.890 38.460 0.190 0.000 1.271 170 Y HN 0.634 nan 8.280 nan 0.000 0.550 171 H N 0.354 119.489 119.070 0.107 0.000 2.996 171 H HA 0.580 5.134 4.556 -0.002 0.000 0.368 171 H C -1.654 173.689 175.328 0.026 0.000 1.185 171 H CA -1.104 54.984 56.048 0.066 0.000 1.160 171 H CB 1.776 31.564 29.762 0.043 0.000 1.820 171 H HN 0.468 nan 8.280 nan 0.000 0.547 172 S N 2.035 117.870 115.700 0.226 0.000 2.541 172 S HA 0.712 5.181 4.470 -0.002 0.000 0.280 172 S C -1.565 173.189 174.600 0.257 0.000 1.112 172 S CA -0.711 57.597 58.200 0.179 0.000 0.925 172 S CB 0.765 64.147 63.200 0.303 0.000 1.067 172 S HN 0.547 nan 8.310 nan 0.000 0.479 173 F N 0.957 121.074 119.950 0.277 0.000 2.626 173 F HA 0.997 5.523 4.527 -0.002 0.000 0.311 173 F C -1.388 174.595 175.800 0.305 0.000 1.088 173 F CA -1.300 56.727 58.000 0.044 0.000 0.949 173 F CB 0.479 39.483 39.000 0.006 0.000 1.322 173 F HN 0.761 nan 8.300 nan 0.000 0.461 174 W N 0.451 121.939 121.300 0.314 0.000 3.137 174 W HA 0.869 5.527 4.660 -0.002 0.000 0.324 174 W C -1.580 175.037 176.519 0.164 0.000 1.253 174 W CA -2.129 55.329 57.345 0.187 0.000 1.183 174 W CB 0.973 30.465 29.460 0.053 0.000 1.424 174 W HN 0.830 nan 8.180 nan 0.000 0.566 175 A N 1.640 124.653 122.820 0.322 0.000 2.454 175 A HA 0.272 4.590 4.320 -0.002 0.000 0.260 175 A C 0.168 177.925 177.584 0.288 0.000 1.106 175 A CA -0.280 51.886 52.037 0.215 0.000 0.780 175 A CB 0.214 19.328 19.000 0.190 0.000 1.044 175 A HN 0.715 nan 8.150 nan 0.000 0.498 176 E N 2.204 122.517 120.200 0.189 0.000 2.480 176 E HA 0.257 4.606 4.350 -0.002 0.000 0.258 176 E C 0.558 177.387 176.600 0.381 0.000 0.984 176 E CA 0.014 56.562 56.400 0.247 0.000 0.930 176 E CB 0.341 30.031 29.700 -0.016 0.000 0.936 176 E HN 0.785 nan 8.360 nan 0.000 0.466 177 A N 3.857 126.889 122.820 0.355 0.000 2.545 177 A HA 0.327 4.646 4.320 -0.002 0.000 0.253 177 A C 1.295 179.031 177.584 0.254 0.000 1.074 177 A CA 0.701 52.886 52.037 0.247 0.000 0.760 177 A CB -0.396 18.698 19.000 0.157 0.000 1.005 177 A HN 1.025 nan 8.150 nan 0.000 0.506 178 G N 1.317 110.203 108.800 0.144 0.000 2.195 178 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 178 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 178 G C 0.434 175.273 174.900 -0.102 0.000 0.984 178 G CA 0.700 45.794 45.100 -0.010 0.000 0.633 178 G HN 0.770 nan 8.290 nan 0.000 0.525 179 F N 1.639 121.632 119.950 0.072 0.000 2.727 179 F HA 0.470 4.996 4.527 -0.002 0.000 0.302 179 F C 1.742 177.599 175.800 0.095 0.000 1.097 179 F CA 1.202 59.247 58.000 0.076 0.000 1.330 179 F CB 0.796 39.839 39.000 0.071 0.000 1.084 179 F HN 0.851 nan 8.300 nan 0.000 0.578 180 G N 0.379 109.317 108.800 0.231 0.000 2.612 180 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.686 180 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.686 180 G C -1.308 173.714 174.900 0.202 0.000 1.274 180 G CA -1.330 43.888 45.100 0.196 0.000 0.849 180 G HN -0.051 nan 8.290 nan 0.000 0.595 181 D N -0.946 119.560 120.400 0.176 0.000 2.400 181 D HA 0.406 5.044 4.640 -0.002 0.000 0.238 181 D C 0.663 177.103 176.300 0.232 0.000 1.157 181 D CA 0.345 54.406 54.000 0.102 0.000 0.889 181 D CB 1.370 42.074 40.800 -0.160 0.000 1.199 181 D HN 0.545 nan 8.370 nan 0.000 0.436 182 V N 2.027 122.068 119.914 0.211 0.000 2.495 182 V HA 0.220 4.338 4.120 -0.002 0.000 0.298 182 V C -0.188 176.106 176.094 0.334 0.000 1.031 182 V CA -1.016 61.437 62.300 0.255 0.000 0.871 182 V CB 1.808 33.720 31.823 0.149 0.000 0.988 182 V HN 0.319 nan 8.190 nan 0.000 0.432 183 L N 6.436 127.833 121.223 0.289 0.000 2.283 183 L HA 0.526 4.864 4.340 -0.002 0.000 0.287 183 L C -0.379 176.546 176.870 0.091 0.000 1.073 183 L CA 0.502 55.481 54.840 0.231 0.000 0.822 183 L CB 1.034 42.981 42.059 -0.186 0.000 1.186 183 L HN 0.468 nan 8.230 nan 0.000 0.436 184 V N 5.398 125.388 119.914 0.126 0.000 2.398 184 V HA 0.679 4.798 4.120 -0.002 0.000 0.286 184 V C 0.770 176.868 176.094 0.006 0.000 1.026 184 V CA -0.335 61.978 62.300 0.023 0.000 0.868 184 V CB 1.192 33.004 31.823 -0.019 0.000 0.982 184 V HN 0.897 nan 8.190 nan 0.000 0.443 185 G N 3.066 111.842 108.800 -0.040 0.000 2.412 185 G HA2 0.632 4.590 3.960 -0.002 0.000 0.318 185 G HA3 0.632 4.590 3.960 -0.002 0.000 0.318 185 G C -0.843 174.041 174.900 -0.028 0.000 1.146 185 G CA -0.304 44.774 45.100 -0.036 0.000 0.882 185 G HN 0.694 nan 8.290 nan 0.000 0.501 186 E N 0.658 120.861 120.200 0.004 0.000 2.260 186 E HA 0.467 4.816 4.350 -0.002 0.000 0.266 186 E C -1.504 175.112 176.600 0.027 0.000 0.887 186 E CA -0.539 55.871 56.400 0.017 0.000 0.777 186 E CB 2.168 31.905 29.700 0.062 0.000 1.205 186 E HN 0.231 nan 8.360 nan 0.000 0.414 187 V N 3.712 123.635 119.914 0.015 0.000 2.487 187 V HA 0.561 4.680 4.120 -0.002 0.000 0.298 187 V C -0.304 175.810 176.094 0.033 0.000 1.028 187 V CA -0.351 61.965 62.300 0.027 0.000 0.860 187 V CB 1.410 33.232 31.823 -0.001 0.000 0.991 187 V HN 0.783 nan 8.190 nan 0.000 0.427 188 S N 2.617 118.355 115.700 0.064 0.000 2.688 188 S HA 0.727 5.196 4.470 -0.002 0.000 0.275 188 S C -0.169 174.487 174.600 0.093 0.000 1.175 188 S CA -0.223 58.013 58.200 0.059 0.000 0.818 188 S CB 1.704 64.927 63.200 0.038 0.000 1.157 188 S HN 0.978 nan 8.310 nan 0.000 0.482 189 S N 0.359 116.104 115.700 0.075 0.000 2.640 189 S HA 0.547 5.016 4.470 -0.002 0.000 0.262 189 S C 0.784 175.422 174.600 0.063 0.000 1.232 189 S CA -0.239 58.012 58.200 0.084 0.000 0.988 189 S CB -0.472 62.772 63.200 0.073 0.000 1.034 189 S HN 1.965 nan 8.310 nan 0.000 0.569 190 V N 0.175 120.120 119.914 0.052 0.000 2.720 190 V HA 0.184 4.303 4.120 -0.002 0.000 0.307 190 V C 0.438 176.557 176.094 0.043 0.000 1.071 190 V CA -0.467 61.855 62.300 0.037 0.000 1.199 190 V CB -0.521 31.322 31.823 0.033 0.000 0.900 190 V HN 0.893 nan 8.190 nan 0.000 0.494 191 N N 2.984 121.707 118.700 0.037 0.000 2.438 191 N HA 0.252 4.990 4.740 -0.002 0.000 0.282 191 N C -1.294 174.258 175.510 0.071 0.000 1.037 191 N CA -0.344 52.730 53.050 0.041 0.000 0.942 191 N CB 1.539 40.050 38.487 0.039 0.000 1.136 191 N HN 0.982 nan 8.380 nan 0.000 0.481 192 D N 2.845 123.305 120.400 0.099 0.000 2.364 192 D HA 0.184 4.822 4.640 -0.002 0.000 0.251 192 D C -0.213 176.179 176.300 0.153 0.000 1.282 192 D CA -0.372 53.712 54.000 0.140 0.000 0.927 192 D CB 0.528 41.443 40.800 0.191 0.000 1.267 192 D HN 0.401 nan 8.370 nan 0.000 0.531 193 D N 1.363 121.834 120.400 0.118 0.000 2.310 193 D HA -0.105 4.533 4.640 -0.002 0.000 0.212 193 D C 0.817 177.161 176.300 0.073 0.000 0.965 193 D CA 0.512 54.585 54.000 0.122 0.000 0.879 193 D CB 0.529 41.395 40.800 0.109 0.000 0.921 193 D HN 0.468 nan 8.370 nan 0.000 0.510 194 D N -0.147 120.251 120.400 -0.003 0.000 2.178 194 D HA -0.098 4.540 4.640 -0.002 0.000 0.202 194 D C 1.525 177.583 176.300 -0.403 0.000 0.974 194 D CA 1.099 54.955 54.000 -0.239 0.000 0.841 194 D CB 0.090 40.682 40.800 -0.348 0.000 0.953 194 D HN 0.473 nan 8.370 nan 0.000 0.478 195 H N -1.996 117.163 119.070 0.147 0.000 3.622 195 H HA 0.116 4.671 4.556 -0.002 0.000 0.259 195 H C 0.361 175.853 175.328 0.273 0.000 1.145 195 H CA 0.045 56.191 56.048 0.164 0.000 1.178 195 H CB 1.034 30.862 29.762 0.111 0.000 1.542 195 H HN 0.003 nan 8.280 nan 0.000 0.586 196 D N 0.840 121.475 120.400 0.392 0.000 2.395 196 D HA 0.028 4.667 4.640 -0.002 0.000 0.213 196 D C -0.353 176.212 176.300 0.442 0.000 1.110 196 D CA 0.018 54.311 54.000 0.488 0.000 0.835 196 D CB 0.297 41.318 40.800 0.368 0.000 0.965 196 D HN 0.059 nan 8.370 nan 0.000 0.505 197 N N 0.324 119.201 118.700 0.295 0.000 2.417 197 N HA 0.145 4.883 4.740 -0.002 0.000 0.274 197 N C -1.234 174.204 175.510 -0.121 0.000 0.987 197 N CA -0.422 52.637 53.050 0.015 0.000 0.912 197 N CB 1.176 39.659 38.487 -0.006 0.000 1.177 197 N HN 0.176 nan 8.380 nan 0.000 0.490 198 H N 2.075 120.740 119.070 -0.674 0.000 2.638 198 H HA 0.368 4.922 4.556 -0.002 0.000 0.303 198 H C -0.910 174.010 175.328 -0.681 0.000 1.034 198 H CA -0.505 55.123 56.048 -0.701 0.000 1.225 198 H CB 0.079 29.033 29.762 -1.348 0.000 1.394 198 H HN 0.304 nan 8.280 nan 0.000 0.477 199 F N 4.955 124.620 119.950 -0.475 0.000 2.399 199 F HA 0.042 4.568 4.527 -0.002 0.000 0.342 199 F C 1.251 176.881 175.800 -0.284 0.000 1.106 199 F CA -0.625 57.218 58.000 -0.261 0.000 1.196 199 F CB 0.850 39.730 39.000 -0.201 0.000 1.163 199 F HN 0.514 nan 8.300 nan 0.000 0.547 200 L N 1.697 122.962 121.223 0.071 0.000 1.990 200 L HA -0.173 4.165 4.340 -0.002 0.000 0.213 200 L C 0.913 177.750 176.870 -0.056 0.000 1.072 200 L CA 2.004 56.815 54.840 -0.048 0.000 0.755 200 L CB -0.525 41.313 42.059 -0.368 0.000 0.889 200 L HN 0.543 nan 8.230 nan 0.000 0.432 201 Q N 1.249 121.010 119.800 -0.065 0.000 2.377 201 Q HA 0.253 4.591 4.340 -0.002 0.000 0.249 201 Q C -2.122 173.838 176.000 -0.067 0.000 1.005 201 Q CA -2.133 53.624 55.803 -0.076 0.000 0.912 201 Q CB 0.751 29.421 28.738 -0.113 0.000 1.223 201 Q HN 0.230 nan 8.270 nan 0.000 0.459 202 P HA -0.095 nan 4.420 nan 0.000 0.265 202 P C -0.646 176.598 177.300 -0.093 0.000 1.187 202 P CA 0.030 63.092 63.100 -0.063 0.000 0.766 202 P CB 0.523 32.203 31.700 -0.035 0.000 0.820 206 Y N 0.092 120.359 120.300 -0.055 0.000 2.534 206 Y HA 0.703 5.252 4.550 -0.002 0.000 0.345 206 Y C -1.461 174.410 175.900 -0.049 0.000 1.031 206 Y CA -1.761 56.306 58.100 -0.055 0.000 1.022 206 Y CB 1.249 39.681 38.460 -0.047 0.000 1.292 206 Y HN 0.034 nan 8.280 nan 0.000 0.459 207 N N 3.062 121.681 118.700 -0.136 0.000 2.487 207 N HA 0.666 5.405 4.740 -0.002 0.000 0.292 207 N C -1.045 174.375 175.510 -0.149 0.000 1.108 207 N CA -0.972 51.951 53.050 -0.212 0.000 0.956 207 N CB 1.805 40.225 38.487 -0.111 0.000 1.176 207 N HN 0.779 nan 8.380 nan 0.000 0.484 208 L N -0.963 120.150 121.223 -0.182 0.000 2.304 208 L HA 0.711 5.050 4.340 -0.002 0.000 0.268 208 L C -0.967 175.861 176.870 -0.069 0.000 1.010 208 L CA -0.990 53.807 54.840 -0.072 0.000 0.813 208 L CB 1.188 43.211 42.059 -0.060 0.000 1.315 208 L HN 0.423 nan 8.230 nan 0.000 0.445 209 I N 1.419 121.962 120.570 -0.045 0.000 2.321 209 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 209 I C -0.713 175.377 176.117 -0.045 0.000 0.998 209 I CA -0.212 61.058 61.300 -0.050 0.000 1.227 209 I CB 1.413 39.387 38.000 -0.044 0.000 1.368 209 I HN 0.607 nan 8.210 nan 0.000 0.466 210 D N 7.008 127.377 120.400 -0.051 0.000 2.339 210 D HA 0.044 4.682 4.640 -0.002 0.000 0.241 210 D C -0.060 176.217 176.300 -0.038 0.000 1.183 210 D CA -0.153 53.821 54.000 -0.044 0.000 0.859 210 D CB 0.839 41.611 40.800 -0.047 0.000 1.067 210 D HN 0.311 nan 8.370 nan 0.000 0.484 211 E N 3.650 123.833 120.200 -0.029 0.000 1.972 211 E HA 0.013 4.362 4.350 -0.002 0.000 0.292 211 E C 0.506 177.094 176.600 -0.020 0.000 1.193 211 E CA -0.112 56.275 56.400 -0.022 0.000 1.228 211 E CB 0.279 29.972 29.700 -0.013 0.000 1.167 211 E HN 0.570 nan 8.360 nan 0.000 0.479 212 D N 0.845 121.230 120.400 -0.026 0.000 2.277 212 D HA -0.136 4.503 4.640 -0.002 0.000 0.208 212 D C 0.472 176.761 176.300 -0.019 0.000 0.962 212 D CA 0.593 54.579 54.000 -0.023 0.000 0.865 212 D CB 0.320 41.103 40.800 -0.028 0.000 0.939 212 D HN 0.499 nan 8.370 nan 0.000 0.510 213 E N -0.581 119.607 120.200 -0.020 0.000 2.416 213 E HA 0.597 4.945 4.350 -0.002 0.000 0.273 213 E C -3.052 173.543 176.600 -0.008 0.000 0.935 213 E CA -2.411 53.980 56.400 -0.014 0.000 0.784 213 E CB 1.366 31.055 29.700 -0.019 0.000 1.301 213 E HN -0.267 nan 8.360 nan 0.000 0.454 214 P HA 0.109 nan 4.420 nan 0.000 0.268 214 P C -0.881 176.426 177.300 0.013 0.000 1.205 214 P CA -0.023 63.086 63.100 0.015 0.000 0.771 214 P CB 0.689 32.401 31.700 0.021 0.000 0.858 215 A N 3.282 126.119 122.820 0.028 0.000 2.450 215 A HA 0.049 4.367 4.320 -0.002 0.000 0.255 215 A C 1.164 178.772 177.584 0.040 0.000 1.096 215 A CA 0.051 52.104 52.037 0.026 0.000 0.778 215 A CB -0.057 18.972 19.000 0.048 0.000 1.031 215 A HN 0.603 nan 8.150 nan 0.000 0.494 216 Q N 0.989 120.796 119.800 0.011 0.000 2.212 216 Q HA 0.203 4.542 4.340 -0.002 0.000 0.199 216 Q C -0.239 175.801 176.000 0.068 0.000 0.950 216 Q CA 0.871 56.687 55.803 0.022 0.000 0.863 216 Q CB -0.000 28.724 28.738 -0.024 0.000 0.944 216 Q HN 0.776 nan 8.270 nan 0.000 0.465 217 L N -1.080 120.176 121.223 0.055 0.000 2.341 217 L HA 0.525 4.864 4.340 -0.002 0.000 0.254 217 L C -0.955 176.001 176.870 0.144 0.000 1.040 217 L CA -1.235 53.692 54.840 0.145 0.000 0.837 217 L CB 2.036 44.113 42.059 0.030 0.000 1.425 217 L HN -0.295 nan 8.230 nan 0.000 0.414 218 V N 1.857 121.914 119.914 0.238 0.000 2.483 218 V HA 0.437 4.555 4.120 -0.002 0.000 0.295 218 V C 0.047 176.153 176.094 0.020 0.000 1.035 218 V CA -0.542 61.772 62.300 0.024 0.000 0.896 218 V CB 1.754 33.365 31.823 -0.353 0.000 0.986 218 V HN 0.431 nan 8.190 nan 0.000 0.447 219 L N 3.632 124.798 121.223 -0.096 0.000 2.399 219 L HA 0.256 4.595 4.340 -0.002 0.000 0.266 219 L C 1.689 178.302 176.870 -0.429 0.000 1.114 219 L CA -0.575 54.205 54.840 -0.099 0.000 0.804 219 L CB 1.062 43.087 42.059 -0.057 0.000 1.146 219 L HN 1.010 nan 8.230 nan 0.000 0.451 220 C N -0.932 118.173 119.300 -0.326 0.000 2.422 220 C HA -0.039 4.420 4.460 -0.002 0.000 0.286 220 C C 1.479 176.239 174.990 -0.383 0.000 1.412 220 C CA 0.209 58.944 59.018 -0.472 0.000 1.786 220 C CB -1.598 26.092 27.740 -0.085 0.000 1.835 220 C HN 0.917 nan 8.230 nan 0.000 0.533 221 N N 1.411 119.962 118.700 -0.248 0.000 2.336 221 N HA 0.031 4.769 4.740 -0.002 0.000 0.189 221 N C 0.944 176.376 175.510 -0.131 0.000 1.113 221 N CA 0.572 53.545 53.050 -0.128 0.000 0.858 221 N CB -0.018 38.430 38.487 -0.065 0.000 0.970 221 N HN 0.838 nan 8.380 nan 0.000 0.471 222 E N -0.672 119.386 120.200 -0.236 0.000 2.995 222 E HA 0.042 4.391 4.350 -0.002 0.000 0.203 222 E C -0.128 176.470 176.600 -0.002 0.000 0.980 222 E CA -0.375 55.961 56.400 -0.108 0.000 1.172 222 E CB -0.378 29.287 29.700 -0.059 0.000 1.088 222 E HN 0.463 nan 8.360 nan 0.000 0.463 223 Y N 2.221 122.558 120.300 0.063 0.000 2.516 223 Y HA -0.064 4.485 4.550 -0.002 0.000 0.291 223 Y C 2.584 178.456 175.900 -0.047 0.000 1.131 223 Y CA 0.499 58.656 58.100 0.095 0.000 1.281 223 Y CB -0.012 38.501 38.460 0.089 0.000 1.013 223 Y HN 0.164 nan 8.280 nan 0.000 0.554 224 R N 0.849 121.379 120.500 0.050 0.000 2.165 224 R HA -0.331 4.008 4.340 -0.002 0.000 0.254 224 R C 1.367 177.555 176.300 -0.185 0.000 1.153 224 R CA 2.332 58.392 56.100 -0.066 0.000 0.971 224 R CB -1.085 29.179 30.300 -0.060 0.000 0.878 224 R HN 0.425 nan 8.270 nan 0.000 0.449 225 Q N -0.029 119.562 119.800 -0.347 0.000 2.297 225 Q HA 0.001 4.339 4.340 -0.002 0.000 0.204 225 Q C 1.105 176.756 176.000 -0.581 0.000 0.962 225 Q CA 1.198 56.663 55.803 -0.563 0.000 0.879 225 Q CB 0.061 28.279 28.738 -0.867 0.000 0.947 225 Q HN 0.430 nan 8.270 nan 0.000 0.462 226 F N 0.686 120.528 119.950 -0.180 0.000 2.693 226 F HA 0.213 4.738 4.527 -0.002 0.000 0.303 226 F C 0.888 176.440 175.800 -0.413 0.000 1.097 226 F CA -0.345 57.530 58.000 -0.209 0.000 1.330 226 F CB 0.232 39.164 39.000 -0.113 0.000 1.067 226 F HN -0.044 nan 8.300 nan 0.000 0.565 227 R N 0.000 120.308 120.500 -0.320 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 227 R CA 0.000 55.921 56.100 -0.299 0.000 0.921 227 R CB 0.000 30.018 30.300 -0.469 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535