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 3d9a_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 1 D CB 0.000 40.746 40.800 -0.089 0.000 0.688 2 I N 0.986 121.525 120.570 -0.053 0.000 2.556 2 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 2 I C 0.141 176.233 176.117 -0.041 0.000 1.114 2 I CA -0.373 60.904 61.300 -0.038 0.000 1.418 2 I CB 0.705 38.680 38.000 -0.041 0.000 1.394 2 I HN -0.014 nan 8.210 nan 0.000 0.552 3 V N 7.829 127.730 119.914 -0.022 0.000 2.394 3 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 3 V C 0.115 176.205 176.094 -0.007 0.000 1.031 3 V CA -0.584 61.709 62.300 -0.013 0.000 0.881 3 V CB 1.550 33.373 31.823 -0.001 0.000 0.982 3 V HN 0.455 nan 8.190 nan 0.000 0.451 4 L N 4.378 125.596 121.223 -0.008 0.000 2.296 4 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 4 L C -0.011 176.877 176.870 0.029 0.000 1.023 4 L CA -0.177 54.660 54.840 -0.006 0.000 0.812 4 L CB 1.886 43.916 42.059 -0.049 0.000 1.223 4 L HN 0.581 nan 8.230 nan 0.000 0.421 5 T N 2.544 117.124 114.554 0.042 0.000 2.786 5 T HA 0.378 4.728 4.350 -0.000 0.000 0.283 5 T C -0.342 174.406 174.700 0.079 0.000 0.992 5 T CA -0.601 61.534 62.100 0.058 0.000 0.954 5 T CB 1.597 70.495 68.868 0.050 0.000 0.934 5 T HN 0.482 nan 8.240 nan 0.000 0.440 6 Q N 1.435 121.290 119.800 0.092 0.000 2.205 6 Q HA 0.756 5.096 4.340 -0.000 0.000 0.249 6 Q C -0.616 175.446 176.000 0.103 0.000 0.948 6 Q CA -0.771 55.107 55.803 0.124 0.000 0.895 6 Q CB 1.607 30.432 28.738 0.146 0.000 1.249 6 Q HN 0.566 nan 8.270 nan 0.000 0.458 7 S N 1.515 117.284 115.700 0.115 0.000 2.533 7 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 7 S C -2.614 172.030 174.600 0.073 0.000 1.143 7 S CA -0.974 57.274 58.200 0.079 0.000 0.891 7 S CB 1.893 65.134 63.200 0.069 0.000 1.105 7 S HN 0.454 nan 8.310 nan 0.000 0.468 8 P HA 0.369 nan 4.420 nan 0.000 0.276 8 P C 0.450 177.771 177.300 0.036 0.000 1.261 8 P CA -0.446 62.675 63.100 0.034 0.000 0.800 8 P CB 0.674 32.386 31.700 0.021 0.000 1.066 9 A N 1.101 123.938 122.820 0.028 0.000 1.902 9 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 9 A C 0.944 178.538 177.584 0.017 0.000 1.181 9 A CA 1.646 53.696 52.037 0.022 0.000 0.623 9 A CB -1.111 17.898 19.000 0.015 0.000 0.818 9 A HN 0.630 nan 8.150 nan 0.000 0.443 10 T N -0.882 113.684 114.554 0.020 0.000 2.912 10 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 10 T C -1.105 173.615 174.700 0.034 0.000 1.052 10 T CA -0.336 61.782 62.100 0.030 0.000 0.996 10 T CB 1.713 70.601 68.868 0.032 0.000 1.070 10 T HN 0.210 nan 8.240 nan 0.000 0.465 11 L N 1.965 123.214 121.223 0.043 0.000 2.341 11 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 11 L C -0.410 176.506 176.870 0.078 0.000 1.005 11 L CA -0.430 54.433 54.840 0.038 0.000 0.818 11 L CB 1.720 43.778 42.059 -0.000 0.000 1.259 11 L HN 0.588 nan 8.230 nan 0.000 0.418 12 S N 3.196 118.946 115.700 0.084 0.000 2.532 12 S HA 0.489 4.958 4.470 -0.000 0.000 0.318 12 S C -0.521 174.135 174.600 0.093 0.000 1.083 12 S CA -0.490 57.786 58.200 0.127 0.000 1.131 12 S CB 1.087 64.376 63.200 0.149 0.000 0.973 12 S HN 0.282 nan 8.310 nan 0.000 0.468 13 V N 3.019 122.983 119.914 0.084 0.000 2.483 13 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 13 V C 0.498 176.608 176.094 0.026 0.000 1.035 13 V CA -0.798 61.525 62.300 0.039 0.000 0.896 13 V CB 1.853 33.688 31.823 0.020 0.000 0.986 13 V HN 0.674 nan 8.190 nan 0.000 0.447 14 T N 6.818 121.376 114.554 0.007 0.000 2.761 14 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 14 T C -2.412 172.277 174.700 -0.019 0.000 0.934 14 T CA -0.717 61.377 62.100 -0.010 0.000 1.091 14 T CB 0.901 69.763 68.868 -0.011 0.000 0.896 14 T HN 0.469 nan 8.240 nan 0.000 0.515 15 P HA 0.198 nan 4.420 nan 0.000 0.264 15 P C 1.074 178.356 177.300 -0.031 0.000 1.183 15 P CA 0.833 63.918 63.100 -0.025 0.000 0.763 15 P CB 0.356 32.039 31.700 -0.028 0.000 0.807 16 G N 1.550 110.328 108.800 -0.038 0.000 2.213 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 16 G C 0.316 175.188 174.900 -0.047 0.000 0.991 16 G CA -0.387 44.688 45.100 -0.041 0.000 0.629 16 G HN 0.531 nan 8.290 nan 0.000 0.517 17 N N 0.750 119.422 118.700 -0.046 0.000 2.495 17 N HA 0.643 5.383 4.740 -0.000 0.000 0.280 17 N C -0.006 175.461 175.510 -0.071 0.000 1.168 17 N CA 0.044 53.064 53.050 -0.050 0.000 0.978 17 N CB 1.399 39.863 38.487 -0.038 0.000 1.191 17 N HN 0.212 nan 8.380 nan 0.000 0.497 18 S N -0.205 115.450 115.700 -0.075 0.000 2.617 18 S HA 0.678 5.148 4.470 -0.000 0.000 0.283 18 S C 0.040 174.582 174.600 -0.097 0.000 1.189 18 S CA -0.769 57.372 58.200 -0.099 0.000 1.036 18 S CB 1.040 64.185 63.200 -0.092 0.000 1.014 18 S HN 0.400 nan 8.310 nan 0.000 0.522 19 V N -0.543 119.295 119.914 -0.128 0.000 3.130 19 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 19 V C -0.738 175.268 176.094 -0.148 0.000 1.158 19 V CA -0.745 61.481 62.300 -0.123 0.000 1.029 19 V CB 1.999 33.744 31.823 -0.130 0.000 1.057 19 V HN 0.694 nan 8.190 nan 0.000 0.436 20 S N 2.099 117.723 115.700 -0.127 0.000 2.557 20 S HA 0.854 5.324 4.470 -0.000 0.000 0.291 20 S C -1.056 173.472 174.600 -0.118 0.000 1.116 20 S CA -0.443 57.680 58.200 -0.127 0.000 0.992 20 S CB 1.325 64.479 63.200 -0.076 0.000 1.028 20 S HN 0.698 nan 8.310 nan 0.000 0.484 21 L N 2.263 123.389 121.223 -0.163 0.000 2.346 21 L HA 0.693 5.033 4.340 -0.000 0.000 0.276 21 L C 0.260 177.163 176.870 0.055 0.000 1.006 21 L CA -0.179 54.608 54.840 -0.089 0.000 0.817 21 L CB 1.948 43.881 42.059 -0.210 0.000 1.272 21 L HN 0.650 nan 8.230 nan 0.000 0.421 22 S N 1.713 117.524 115.700 0.185 0.000 2.549 22 S HA 0.731 5.201 4.470 -0.000 0.000 0.297 22 S C -1.017 173.816 174.600 0.389 0.000 1.115 22 S CA -0.497 57.866 58.200 0.271 0.000 1.059 22 S CB 1.309 64.599 63.200 0.150 0.000 1.046 22 S HN 0.773 nan 8.310 nan 0.000 0.506 23 c N 4.890 123.729 118.600 0.397 0.000 2.516 23 c HA 0.803 5.373 4.570 -0.000 0.000 0.338 23 c C -1.336 172.897 174.090 0.238 0.000 1.132 23 c CA -0.548 55.921 56.329 0.233 0.000 1.310 23 c CB 0.402 42.902 42.510 -0.016 0.000 1.898 23 c HN 0.986 nan 8.230 nan 0.000 0.452 24 R N 3.474 124.067 120.500 0.155 0.000 2.562 24 R HA 0.811 5.151 4.340 -0.000 0.000 0.298 24 R C -0.258 176.107 176.300 0.108 0.000 0.961 24 R CA -0.228 55.959 56.100 0.144 0.000 0.881 24 R CB 1.638 31.993 30.300 0.092 0.000 1.159 24 R HN 0.916 nan 8.270 nan 0.000 0.450 25 A N 0.798 123.696 122.820 0.130 0.000 2.312 25 A HA 0.408 4.728 4.320 -0.000 0.000 0.326 25 A C 0.753 178.371 177.584 0.056 0.000 1.172 25 A CA -0.318 51.765 52.037 0.078 0.000 0.821 25 A CB 0.922 19.983 19.000 0.101 0.000 1.166 25 A HN 0.827 nan 8.150 nan 0.000 0.493 26 S N 1.096 116.814 115.700 0.031 0.000 2.489 26 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 26 S C 0.533 175.147 174.600 0.024 0.000 0.995 26 S CA 0.660 58.874 58.200 0.023 0.000 0.934 26 S CB -0.192 63.016 63.200 0.012 0.000 0.771 26 S HN 0.734 nan 8.310 nan 0.000 0.522 27 Q N 0.591 120.408 119.800 0.029 0.000 2.421 27 Q HA 0.509 4.849 4.340 -0.000 0.000 0.280 27 Q C -1.130 174.900 176.000 0.049 0.000 1.085 27 Q CA -0.605 55.216 55.803 0.031 0.000 0.807 27 Q CB 2.038 30.789 28.738 0.022 0.000 1.405 27 Q HN 0.202 nan 8.270 nan 0.000 0.419 28 S N 1.119 116.849 115.700 0.050 0.000 2.549 28 S HA 0.162 4.632 4.470 -0.000 0.000 0.286 28 S C 0.545 175.192 174.600 0.078 0.000 1.314 28 S CA -0.069 58.173 58.200 0.070 0.000 1.062 28 S CB 0.036 63.267 63.200 0.052 0.000 0.865 28 S HN 0.588 nan 8.310 nan 0.000 0.498 29 I N 2.140 122.782 120.570 0.121 0.000 4.102 29 I HA 0.504 4.674 4.170 -0.000 0.000 0.325 29 I C 0.988 177.177 176.117 0.120 0.000 1.471 29 I CA -0.206 61.145 61.300 0.084 0.000 1.133 29 I CB -0.444 37.556 38.000 0.001 0.000 1.184 29 I HN 0.851 nan 8.210 nan 0.000 0.451 30 G N 4.145 113.040 108.800 0.157 0.000 2.565 30 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.295 30 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.295 30 G C 0.380 175.425 174.900 0.242 0.000 1.165 30 G CA 0.796 45.985 45.100 0.148 0.000 0.977 30 G HN 0.848 nan 8.290 nan 0.000 0.546 31 N N 0.425 119.239 118.700 0.191 0.000 2.234 31 N HA 0.228 4.968 4.740 -0.000 0.000 0.227 31 N C 0.213 175.781 175.510 0.097 0.000 1.151 31 N CA 0.273 53.462 53.050 0.232 0.000 0.865 31 N CB 0.099 38.705 38.487 0.198 0.000 1.066 31 N HN 0.461 nan 8.380 nan 0.000 0.515 32 N N 1.389 120.074 118.700 -0.025 0.000 3.331 32 N HA 0.156 4.896 4.740 -0.000 0.000 0.303 32 N C -1.430 173.684 175.510 -0.660 0.000 1.326 32 N CA -0.155 52.799 53.050 -0.159 0.000 1.207 32 N CB 0.501 38.994 38.487 0.010 0.000 1.477 32 N HN 0.273 nan 8.380 nan 0.000 0.541 33 L N 1.702 122.333 121.223 -0.987 0.000 2.438 33 L HA 0.428 4.768 4.340 -0.000 0.000 0.270 33 L C -1.300 174.859 176.870 -1.184 0.000 0.972 33 L CA -0.526 53.613 54.840 -1.168 0.000 0.831 33 L CB 1.158 42.318 42.059 -1.498 0.000 1.273 33 L HN 0.389 nan 8.230 nan 0.000 0.405 34 H N 2.944 121.689 119.070 -0.541 0.000 2.622 34 H HA 0.375 4.930 4.556 -0.001 0.000 0.363 34 H C -1.508 173.578 175.328 -0.402 0.000 1.151 34 H CA -0.408 55.394 56.048 -0.411 0.000 1.184 34 H CB 1.600 31.121 29.762 -0.401 0.000 1.643 34 H HN 0.578 nan 8.280 nan 0.000 0.531 35 W N 1.455 122.691 121.300 -0.106 0.000 2.632 35 W HA 0.418 5.077 4.660 -0.001 0.000 0.328 35 W C -0.906 175.510 176.519 -0.172 0.000 1.044 35 W CA -0.529 56.812 57.345 -0.007 0.000 1.225 35 W CB 1.171 30.657 29.460 0.045 0.000 1.396 35 W HN 0.415 nan 8.180 nan 0.000 0.499 36 Y N 1.348 121.890 120.300 0.404 0.000 2.499 36 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 36 Y C 0.012 176.010 175.900 0.164 0.000 0.987 36 Y CA -1.239 57.010 58.100 0.248 0.000 1.044 36 Y CB 2.206 40.822 38.460 0.260 0.000 1.245 36 Y HN 0.289 nan 8.280 nan 0.000 0.461 37 Q N 2.654 122.518 119.800 0.107 0.000 2.282 37 Q HA 0.413 4.753 4.340 -0.000 0.000 0.260 37 Q C -1.487 174.454 176.000 -0.099 0.000 0.964 37 Q CA -0.853 54.784 55.803 -0.278 0.000 0.880 37 Q CB 1.758 30.274 28.738 -0.370 0.000 1.286 37 Q HN 0.787 nan 8.270 nan 0.000 0.445 38 Q N 3.386 123.086 119.800 -0.167 0.000 2.294 38 Q HA 0.292 4.632 4.340 -0.000 0.000 0.264 38 Q C -1.309 174.610 176.000 -0.135 0.000 0.992 38 Q CA -0.834 54.937 55.803 -0.054 0.000 0.747 38 Q CB 1.170 29.967 28.738 0.098 0.000 1.262 38 Q HN 0.439 nan 8.270 nan 0.000 0.452 39 K N 1.437 121.776 120.400 -0.102 0.000 2.154 39 K HA 0.239 4.559 4.320 -0.000 0.000 0.264 39 K C 0.047 176.600 176.600 -0.078 0.000 1.008 39 K CA -0.306 55.925 56.287 -0.094 0.000 0.937 39 K CB 1.063 33.557 32.500 -0.011 0.000 1.002 39 K HN 0.778 nan 8.250 nan 0.000 0.469 40 S N 1.920 117.551 115.700 -0.115 0.000 2.558 40 S HA -0.038 4.432 4.470 -0.000 0.000 0.288 40 S C 0.344 174.818 174.600 -0.210 0.000 1.318 40 S CA -0.030 58.023 58.200 -0.246 0.000 1.056 40 S CB -0.190 62.806 63.200 -0.339 0.000 0.853 40 S HN 0.763 nan 8.310 nan 0.000 0.505 41 H N -1.130 117.952 119.070 0.019 0.000 3.631 41 H HA -0.135 4.421 4.556 -0.000 0.000 0.202 41 H C -0.258 175.074 175.328 0.007 0.000 1.029 41 H CA 1.716 57.773 56.048 0.015 0.000 1.208 41 H CB -1.972 27.804 29.762 0.023 0.000 1.124 41 H HN 0.900 nan 8.280 nan 0.000 0.329 42 E N 0.358 120.599 120.200 0.067 0.000 2.320 42 E HA 0.594 4.944 4.350 -0.000 0.000 0.264 42 E C -0.136 176.467 176.600 0.004 0.000 0.923 42 E CA -0.724 55.700 56.400 0.040 0.000 0.796 42 E CB 1.851 31.572 29.700 0.035 0.000 1.262 42 E HN 0.026 nan 8.360 nan 0.000 0.428 43 S N 1.624 117.325 115.700 0.001 0.000 2.632 43 S HA 0.308 4.778 4.470 -0.000 0.000 0.267 43 S C -2.262 172.332 174.600 -0.011 0.000 1.276 43 S CA -1.095 57.093 58.200 -0.021 0.000 0.998 43 S CB 0.311 63.501 63.200 -0.016 0.000 0.953 43 S HN 0.306 nan 8.310 nan 0.000 0.547 44 P HA 0.211 nan 4.420 nan 0.000 0.269 44 P C -0.652 176.735 177.300 0.145 0.000 1.209 44 P CA -0.114 63.007 63.100 0.035 0.000 0.776 44 P CB 0.403 32.020 31.700 -0.138 0.000 0.876 45 R N 2.678 123.306 120.500 0.213 0.000 2.439 45 R HA 0.411 4.751 4.340 -0.000 0.000 0.310 45 R C -1.017 175.372 176.300 0.149 0.000 0.955 45 R CA -1.030 55.159 56.100 0.149 0.000 0.853 45 R CB 0.512 30.826 30.300 0.024 0.000 1.171 45 R HN 0.319 nan 8.270 nan 0.000 0.449 46 L N 5.854 127.099 121.223 0.037 0.000 2.477 46 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 46 L C -0.038 176.712 176.870 -0.200 0.000 1.157 46 L CA 0.651 55.298 54.840 -0.322 0.000 0.889 46 L CB 0.697 42.581 42.059 -0.292 0.000 1.158 46 L HN 0.867 nan 8.230 nan 0.000 0.473 47 L N 5.431 126.536 121.223 -0.198 0.000 2.362 47 L HA 0.293 4.633 4.340 -0.000 0.000 0.204 47 L C -0.006 176.834 176.870 -0.050 0.000 1.060 47 L CA 0.135 54.888 54.840 -0.146 0.000 0.827 47 L CB 0.141 42.113 42.059 -0.144 0.000 1.027 47 L HN 0.447 nan 8.230 nan 0.000 0.474 48 I N 0.746 121.325 120.570 0.015 0.000 2.692 48 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 48 I C -0.802 175.366 176.117 0.085 0.000 1.200 48 I CA -0.482 60.879 61.300 0.101 0.000 1.036 48 I CB 2.121 40.256 38.000 0.225 0.000 1.258 48 I HN 0.142 nan 8.210 nan 0.000 0.421 49 K N 4.219 124.675 120.400 0.094 0.000 2.267 49 K HA 0.575 4.895 4.320 -0.000 0.000 0.246 49 K C -1.071 175.648 176.600 0.198 0.000 0.954 49 K CA -0.598 55.765 56.287 0.126 0.000 0.824 49 K CB 1.501 33.997 32.500 -0.006 0.000 1.167 49 K HN 0.354 nan 8.250 nan 0.000 0.431 50 Y N 0.872 121.284 120.300 0.187 0.000 3.168 50 Y HA -0.333 4.218 4.550 0.002 0.000 0.207 50 Y C 0.994 176.913 175.900 0.032 0.000 1.280 50 Y CA 1.084 59.196 58.100 0.020 0.000 1.235 50 Y CB -2.424 36.088 38.460 0.087 0.000 1.370 50 Y HN 1.074 nan 8.280 nan 0.000 0.537 51 A N -1.687 121.187 122.820 0.091 0.000 2.624 51 A HA -0.371 3.949 4.320 -0.000 0.000 0.235 51 A C 1.686 179.439 177.584 0.282 0.000 0.588 51 A CA 2.761 54.938 52.037 0.234 0.000 1.172 51 A CB -2.049 17.170 19.000 0.365 0.000 1.370 51 A HN 1.720 nan 8.150 nan 0.000 0.695 52 S N -1.507 114.324 115.700 0.219 0.000 2.820 52 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 52 S C 0.106 174.792 174.600 0.143 0.000 1.043 52 S CA 0.519 58.822 58.200 0.171 0.000 1.245 52 S CB 0.017 63.302 63.200 0.141 0.000 1.187 52 S HN 0.758 nan 8.310 nan 0.000 0.673 53 Q N 2.996 122.894 119.800 0.162 0.000 2.286 53 Q HA 0.488 4.828 4.340 -0.000 0.000 0.257 53 Q C -0.051 176.016 176.000 0.112 0.000 0.941 53 Q CA -0.258 55.627 55.803 0.137 0.000 0.912 53 Q CB 1.229 30.071 28.738 0.174 0.000 1.192 53 Q HN 0.583 nan 8.270 nan 0.000 0.410 54 S N 2.362 118.113 115.700 0.086 0.000 2.593 54 S HA 0.410 4.880 4.470 -0.000 0.000 0.269 54 S C 0.060 174.693 174.600 0.054 0.000 1.334 54 S CA -0.637 57.605 58.200 0.069 0.000 1.015 54 S CB 0.730 63.967 63.200 0.061 0.000 0.912 54 S HN 0.437 nan 8.310 nan 0.000 0.541 55 I N 1.721 122.312 120.570 0.035 0.000 2.474 55 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 55 I C 0.671 176.798 176.117 0.016 0.000 1.005 55 I CA -0.493 60.816 61.300 0.015 0.000 1.113 55 I CB 1.583 39.573 38.000 -0.017 0.000 1.289 55 I HN 0.834 nan 8.210 nan 0.000 0.436 56 S N 3.799 119.509 115.700 0.017 0.000 2.544 56 S HA 0.310 4.780 4.470 -0.000 0.000 0.290 56 S C 1.199 175.809 174.600 0.016 0.000 1.276 56 S CA 1.069 59.281 58.200 0.019 0.000 1.075 56 S CB -0.066 63.145 63.200 0.018 0.000 0.849 56 S HN 1.113 nan 8.310 nan 0.000 0.494 57 G N 4.359 113.173 108.800 0.023 0.000 2.253 57 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 57 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 57 G C 0.201 175.119 174.900 0.030 0.000 0.998 57 G CA 0.057 45.172 45.100 0.025 0.000 0.621 57 G HN 0.668 nan 8.290 nan 0.000 0.524 58 I N 2.631 123.215 120.570 0.023 0.000 2.556 58 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 58 I C -1.447 174.735 176.117 0.109 0.000 1.114 58 I CA -2.320 58.994 61.300 0.023 0.000 1.418 58 I CB 0.105 38.083 38.000 -0.036 0.000 1.394 58 I HN -0.071 nan 8.210 nan 0.000 0.552 59 P HA 0.032 nan 4.420 nan 0.000 0.266 59 P C 0.864 178.300 177.300 0.226 0.000 1.195 59 P CA -0.030 63.200 63.100 0.216 0.000 0.768 59 P CB 0.444 32.310 31.700 0.277 0.000 0.838 60 S N 3.088 118.858 115.700 0.117 0.000 2.469 60 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 60 S C 1.546 176.172 174.600 0.043 0.000 0.998 60 S CA 0.600 58.848 58.200 0.080 0.000 0.957 60 S CB -0.682 62.543 63.200 0.042 0.000 0.764 60 S HN 0.582 nan 8.310 nan 0.000 0.514 61 R N 0.140 120.636 120.500 -0.007 0.000 2.241 61 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 61 R C -0.378 175.754 176.300 -0.280 0.000 1.101 61 R CA 0.520 56.520 56.100 -0.167 0.000 0.995 61 R CB -0.648 29.492 30.300 -0.267 0.000 0.870 61 R HN 0.423 nan 8.270 nan 0.000 0.463 62 F N 2.135 122.067 119.950 -0.030 0.000 2.420 62 F HA 0.280 4.807 4.527 -0.000 0.000 0.352 62 F C 0.433 176.201 175.800 -0.054 0.000 1.108 62 F CA -0.278 57.689 58.000 -0.054 0.000 1.162 62 F CB 1.542 40.528 39.000 -0.023 0.000 1.118 62 F HN 0.102 nan 8.300 nan 0.000 0.510 63 S N 1.500 117.235 115.700 0.059 0.000 2.588 63 S HA 0.935 5.405 4.470 -0.000 0.000 0.275 63 S C -0.669 173.916 174.600 -0.024 0.000 1.130 63 S CA -0.854 57.364 58.200 0.030 0.000 0.855 63 S CB 1.794 64.999 63.200 0.009 0.000 1.116 63 S HN 0.884 nan 8.310 nan 0.000 0.472 64 G N 0.239 109.056 108.800 0.028 0.000 2.519 64 G HA2 0.755 4.715 3.960 -0.000 0.000 0.307 64 G HA3 0.755 4.715 3.960 -0.000 0.000 0.307 64 G C -0.734 174.238 174.900 0.120 0.000 1.266 64 G CA -0.479 44.657 45.100 0.060 0.000 0.970 64 G HN 1.579 nan 8.290 nan 0.000 0.481 65 S N -0.900 114.898 115.700 0.162 0.000 2.671 65 S HA 0.961 5.431 4.470 -0.000 0.000 0.277 65 S C -0.005 174.702 174.600 0.178 0.000 1.165 65 S CA 0.036 58.320 58.200 0.140 0.000 0.822 65 S CB 1.658 64.893 63.200 0.059 0.000 1.150 65 S HN 2.661 nan 8.310 nan 0.000 0.479 66 G N -0.041 108.791 108.800 0.053 0.000 2.462 66 G HA2 0.453 4.413 3.960 -0.000 0.000 0.685 66 G HA3 0.453 4.413 3.960 -0.000 0.000 0.685 66 G C -0.521 174.222 174.900 -0.262 0.000 1.295 66 G CA 0.174 45.171 45.100 -0.171 0.000 0.941 66 G HN 2.466 nan 8.290 nan 0.000 0.554 67 S N -1.517 113.792 115.700 -0.653 0.000 2.595 67 S HA 0.919 5.389 4.470 -0.000 0.000 0.270 67 S C 1.166 175.494 174.600 -0.453 0.000 1.145 67 S CA 0.731 58.705 58.200 -0.378 0.000 0.825 67 S CB 1.195 64.340 63.200 -0.092 0.000 1.107 67 S HN 3.157 nan 8.310 nan 0.000 0.461 68 G N 1.562 110.325 108.800 -0.062 0.000 3.274 68 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.313 68 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.313 68 G C 0.882 175.826 174.900 0.074 0.000 1.295 68 G CA 1.572 46.671 45.100 -0.001 0.000 1.004 68 G HN 2.332 nan 8.290 nan 0.000 0.614 69 T N -2.401 112.122 114.554 -0.052 0.000 3.043 69 T HA 0.514 4.864 4.350 -0.000 0.000 0.272 69 T C -0.158 174.539 174.700 -0.005 0.000 0.990 69 T CA 1.044 63.184 62.100 0.066 0.000 0.897 69 T CB 0.858 69.750 68.868 0.041 0.000 1.111 69 T HN 0.397 nan 8.240 nan 0.000 0.529 70 D N 0.731 120.912 120.400 -0.365 0.000 2.549 70 D HA 0.625 5.265 4.640 -0.000 0.000 0.251 70 D C -1.452 174.504 176.300 -0.572 0.000 1.153 70 D CA -0.301 53.537 54.000 -0.270 0.000 0.861 70 D CB 1.124 41.819 40.800 -0.175 0.000 1.207 70 D HN 0.208 nan 8.370 nan 0.000 0.543 71 F N 0.419 120.437 119.950 0.113 0.000 2.576 71 F HA 0.623 5.150 4.527 -0.001 0.000 0.313 71 F C 0.329 176.317 175.800 0.313 0.000 1.078 71 F CA -0.637 57.486 58.000 0.205 0.000 0.921 71 F CB 2.470 41.588 39.000 0.196 0.000 1.232 71 F HN -0.079 nan 8.300 nan 0.000 0.459 72 T N 3.110 117.931 114.554 0.446 0.000 2.921 72 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 72 T C -1.578 173.096 174.700 -0.044 0.000 1.013 72 T CA -0.466 61.761 62.100 0.211 0.000 0.990 72 T CB 1.733 70.641 68.868 0.066 0.000 1.023 72 T HN 0.434 nan 8.240 nan 0.000 0.447 73 L N 3.071 123.964 121.223 -0.549 0.000 2.272 73 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 73 L C -0.335 176.269 176.870 -0.442 0.000 1.032 73 L CA 0.171 54.497 54.840 -0.856 0.000 0.810 73 L CB 1.133 42.166 42.059 -1.711 0.000 1.205 73 L HN 0.580 nan 8.230 nan 0.000 0.422 74 S N 6.096 121.625 115.700 -0.285 0.000 2.451 74 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 74 S C -0.395 174.061 174.600 -0.240 0.000 1.116 74 S CA -0.392 57.680 58.200 -0.214 0.000 1.093 74 S CB 0.972 64.089 63.200 -0.139 0.000 1.017 74 S HN 0.501 nan 8.310 nan 0.000 0.482 75 I N 3.267 123.666 120.570 -0.285 0.000 2.411 75 I HA 0.304 4.473 4.170 -0.000 0.000 0.284 75 I C 0.076 176.012 176.117 -0.301 0.000 1.012 75 I CA -0.573 60.483 61.300 -0.407 0.000 1.119 75 I CB 1.101 38.809 38.000 -0.487 0.000 1.261 75 I HN 0.525 nan 8.210 nan 0.000 0.448 76 N N 4.115 122.650 118.700 -0.276 0.000 2.520 76 N HA 0.050 4.790 4.740 -0.000 0.000 0.273 76 N C 0.055 175.452 175.510 -0.188 0.000 1.155 76 N CA 0.377 53.315 53.050 -0.187 0.000 0.967 76 N CB 1.010 39.412 38.487 -0.141 0.000 1.092 76 N HN 0.667 nan 8.380 nan 0.000 0.457 77 S N 0.650 116.270 115.700 -0.133 0.000 3.524 77 S HA -0.136 4.334 4.470 -0.000 0.000 0.377 77 S C 0.174 174.704 174.600 -0.117 0.000 0.949 77 S CA 0.033 58.170 58.200 -0.105 0.000 1.264 77 S CB -1.568 61.582 63.200 -0.084 0.000 0.918 77 S HN 0.479 nan 8.310 nan 0.000 0.517 78 V N 1.686 121.526 119.914 -0.123 0.000 2.752 78 V HA -0.054 4.066 4.120 -0.000 0.000 0.306 78 V C 1.087 177.149 176.094 -0.053 0.000 1.099 78 V CA 0.832 63.066 62.300 -0.109 0.000 1.240 78 V CB 0.348 32.122 31.823 -0.081 0.000 0.887 78 V HN 0.567 nan 8.190 nan 0.000 0.499 79 E N 2.131 122.317 120.200 -0.024 0.000 2.227 79 E HA 0.232 4.582 4.350 -0.000 0.000 0.268 79 E C 0.921 177.550 176.600 0.049 0.000 0.990 79 E CA -0.282 56.125 56.400 0.012 0.000 0.856 79 E CB 1.399 31.114 29.700 0.025 0.000 1.159 79 E HN 0.675 nan 8.360 nan 0.000 0.401 80 T N 0.863 115.438 114.554 0.035 0.000 2.759 80 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 80 T C 1.389 176.149 174.700 0.099 0.000 1.042 80 T CA 1.836 63.959 62.100 0.038 0.000 1.140 80 T CB -0.099 68.761 68.868 -0.014 0.000 0.864 80 T HN 0.561 nan 8.240 nan 0.000 0.455 81 E N 0.237 120.500 120.200 0.106 0.000 2.516 81 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 81 E C 0.741 177.472 176.600 0.219 0.000 1.069 81 E CA 0.700 57.189 56.400 0.148 0.000 0.876 81 E CB -0.201 29.568 29.700 0.114 0.000 0.843 81 E HN 0.515 nan 8.360 nan 0.000 0.530 82 D N 0.857 121.404 120.400 0.245 0.000 2.349 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 82 D C 0.147 176.676 176.300 0.383 0.000 1.029 82 D CA -0.044 54.161 54.000 0.342 0.000 0.879 82 D CB -0.445 40.530 40.800 0.292 0.000 0.906 82 D HN 0.227 nan 8.370 nan 0.000 0.528 83 F N 1.498 121.546 119.950 0.163 0.000 2.538 83 F HA 0.379 4.906 4.527 0.000 0.000 0.371 83 F C 0.840 176.709 175.800 0.116 0.000 1.087 83 F CA 0.614 58.700 58.000 0.144 0.000 1.250 83 F CB 0.514 39.560 39.000 0.077 0.000 1.110 83 F HN 0.046 nan 8.300 nan 0.000 0.570 84 G N 5.512 113.959 108.800 -0.588 0.000 2.343 84 G HA2 0.223 4.183 3.960 -0.000 0.000 0.289 84 G HA3 0.223 4.183 3.960 -0.000 0.000 0.289 84 G C -1.726 172.954 174.900 -0.367 0.000 1.295 84 G CA -1.164 43.589 45.100 -0.578 0.000 0.869 84 G HN 0.559 nan 8.290 nan 0.000 0.522 85 M N -0.051 119.313 119.600 -0.393 0.000 2.314 85 M HA 0.582 5.062 4.480 -0.000 0.000 0.342 85 M C -1.223 174.722 176.300 -0.591 0.000 1.171 85 M CA -0.499 54.558 55.300 -0.405 0.000 1.098 85 M CB 0.972 33.317 32.600 -0.426 0.000 1.559 85 M HN 0.496 nan 8.290 nan 0.000 0.459 86 Y N 1.681 121.747 120.300 -0.390 0.000 2.361 86 Y HA 0.569 5.118 4.550 -0.000 0.000 0.337 86 Y C -0.935 174.825 175.900 -0.233 0.000 0.965 86 Y CA -0.446 57.583 58.100 -0.119 0.000 1.091 86 Y CB 1.544 40.036 38.460 0.053 0.000 1.182 86 Y HN 0.462 nan 8.280 nan 0.000 0.450 87 F N 2.129 122.317 119.950 0.397 0.000 2.551 87 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 87 F C -0.049 175.912 175.800 0.269 0.000 1.089 87 F CA -1.130 57.053 58.000 0.306 0.000 0.915 87 F CB 1.346 40.481 39.000 0.225 0.000 1.186 87 F HN 0.534 nan 8.300 nan 0.000 0.456 88 c N 1.266 119.946 118.600 0.133 0.000 2.358 88 c HA 0.815 5.385 4.570 -0.000 0.000 0.354 88 c C -0.654 173.372 174.090 -0.106 0.000 1.183 88 c CA -0.586 55.526 56.329 -0.362 0.000 2.150 88 c CB 1.439 43.363 42.510 -0.976 0.000 2.361 88 c HN 0.879 nan 8.230 nan 0.000 0.535 89 Q N 1.449 121.079 119.800 -0.284 0.000 2.284 89 Q HA 0.446 4.786 4.340 -0.000 0.000 0.269 89 Q C -1.493 174.240 176.000 -0.444 0.000 1.026 89 Q CA -0.039 55.513 55.803 -0.418 0.000 0.831 89 Q CB 2.290 30.722 28.738 -0.510 0.000 1.322 89 Q HN 0.978 nan 8.270 nan 0.000 0.419 90 Q N 0.711 120.251 119.800 -0.433 0.000 2.235 90 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 90 Q C -0.305 175.472 176.000 -0.372 0.000 0.951 90 Q CA -0.311 55.254 55.803 -0.397 0.000 0.890 90 Q CB 1.813 30.374 28.738 -0.296 0.000 1.279 90 Q HN 0.530 nan 8.270 nan 0.000 0.444 91 S N 0.685 116.177 115.700 -0.347 0.000 2.819 91 S HA 0.122 4.592 4.470 -0.000 0.000 0.249 91 S C 0.602 175.172 174.600 -0.051 0.000 1.030 91 S CA -0.247 57.663 58.200 -0.484 0.000 1.052 91 S CB -0.288 62.595 63.200 -0.528 0.000 1.017 91 S HN 0.738 nan 8.310 nan 0.000 0.576 92 N N 1.710 120.408 118.700 -0.004 0.000 2.188 92 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 92 N C -0.395 175.206 175.510 0.151 0.000 1.018 92 N CA 0.903 53.999 53.050 0.076 0.000 0.858 92 N CB 0.222 38.729 38.487 0.033 0.000 0.989 92 N HN 0.381 nan 8.380 nan 0.000 0.426 93 S N -0.637 115.172 115.700 0.181 0.000 2.541 93 S HA 0.226 4.696 4.470 -0.000 0.000 0.280 93 S C -1.370 173.387 174.600 0.262 0.000 1.112 93 S CA -0.716 57.600 58.200 0.193 0.000 0.925 93 S CB 1.937 65.192 63.200 0.091 0.000 1.067 93 S HN 0.229 nan 8.310 nan 0.000 0.479 94 W N 5.868 127.205 121.300 0.062 0.000 2.322 94 W HA 0.360 5.020 4.660 0.000 0.000 0.307 94 W C -2.487 174.008 176.519 -0.041 0.000 1.220 94 W CA -1.682 55.625 57.345 -0.064 0.000 1.210 94 W CB 0.645 30.019 29.460 -0.144 0.000 1.223 94 W HN 0.451 nan 8.180 nan 0.000 0.511 95 P HA 0.153 nan 4.420 nan 0.000 0.279 95 P C -1.012 175.841 177.300 -0.744 0.000 1.239 95 P CA -0.035 62.050 63.100 -1.692 0.000 0.789 95 P CB 0.946 31.944 31.700 -1.171 0.000 0.933 96 Y N 1.015 120.860 120.300 -0.757 0.000 2.702 96 Y HA 0.180 4.730 4.550 -0.001 0.000 0.336 96 Y C 1.555 177.209 175.900 -0.409 0.000 1.235 96 Y CA -0.238 57.637 58.100 -0.375 0.000 1.492 96 Y CB 0.507 38.844 38.460 -0.205 0.000 1.308 96 Y HN 0.408 nan 8.280 nan 0.000 0.589 97 T N -0.142 114.283 114.554 -0.214 0.000 2.903 97 T HA 0.651 5.001 4.350 -0.000 0.000 0.299 97 T C -1.102 173.408 174.700 -0.318 0.000 1.093 97 T CA -0.975 61.009 62.100 -0.193 0.000 1.002 97 T CB 1.499 70.297 68.868 -0.116 0.000 1.127 97 T HN 0.316 nan 8.240 nan 0.000 0.488 98 F N 0.304 120.202 119.950 -0.087 0.000 2.492 98 F HA 0.691 5.218 4.527 0.000 0.000 0.327 98 F C 1.283 177.067 175.800 -0.027 0.000 1.079 98 F CA -0.589 57.367 58.000 -0.074 0.000 0.967 98 F CB 1.700 40.621 39.000 -0.132 0.000 1.169 98 F HN 1.024 nan 8.300 nan 0.000 0.472 99 G N 0.232 109.158 108.800 0.211 0.000 2.667 99 G HA2 0.348 4.308 3.960 -0.000 0.000 0.250 99 G HA3 0.348 4.308 3.960 -0.000 0.000 0.250 99 G C 0.971 176.040 174.900 0.282 0.000 1.212 99 G CA -0.194 45.016 45.100 0.183 0.000 0.874 99 G HN 0.946 nan 8.290 nan 0.000 0.561 100 G N -1.330 107.593 108.800 0.206 0.000 2.744 100 G HA2 0.483 4.443 3.960 -0.000 0.000 0.211 100 G HA3 0.483 4.443 3.960 -0.000 0.000 0.211 100 G C 0.943 175.995 174.900 0.252 0.000 1.143 100 G CA 0.904 46.130 45.100 0.209 0.000 0.788 100 G HN 1.970 nan 8.290 nan 0.000 0.534 101 G N -1.643 107.268 108.800 0.185 0.000 2.788 101 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 101 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 101 G C -0.591 174.249 174.900 -0.100 0.000 1.147 101 G CA -0.411 44.567 45.100 -0.204 0.000 0.755 101 G HN 0.502 nan 8.290 nan 0.000 0.634 102 T N 1.994 116.482 114.554 -0.109 0.000 2.792 102 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 102 T C 0.196 174.883 174.700 -0.021 0.000 0.990 102 T CA -0.495 61.600 62.100 -0.008 0.000 0.960 102 T CB 1.607 70.515 68.868 0.067 0.000 0.939 102 T HN 0.699 nan 8.240 nan 0.000 0.439 103 K N 3.463 123.853 120.400 -0.016 0.000 2.248 103 K HA 0.434 4.754 4.320 -0.000 0.000 0.281 103 K C -0.928 175.703 176.600 0.052 0.000 1.054 103 K CA -0.675 55.605 56.287 -0.013 0.000 0.903 103 K CB 0.307 32.798 32.500 -0.014 0.000 1.077 103 K HN 0.541 nan 8.250 nan 0.000 0.474 104 L N 5.053 126.331 121.223 0.092 0.000 2.257 104 L HA 0.357 4.697 4.340 -0.000 0.000 0.290 104 L C -0.403 176.598 176.870 0.217 0.000 1.044 104 L CA -0.195 54.726 54.840 0.135 0.000 0.810 104 L CB 0.486 42.654 42.059 0.181 0.000 1.193 104 L HN 0.837 nan 8.230 nan 0.000 0.425 105 E N 5.197 125.568 120.200 0.285 0.000 2.249 105 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 105 E C -1.145 175.643 176.600 0.312 0.000 0.950 105 E CA -1.015 55.665 56.400 0.467 0.000 0.827 105 E CB 2.017 31.993 29.700 0.460 0.000 1.220 105 E HN 0.299 nan 8.360 nan 0.000 0.411 106 I N 1.728 122.442 120.570 0.240 0.000 2.353 106 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 106 I C 0.102 176.256 176.117 0.062 0.000 0.992 106 I CA -0.856 60.497 61.300 0.089 0.000 1.268 106 I CB 0.884 38.865 38.000 -0.031 0.000 1.387 106 I HN 0.633 nan 8.210 nan 0.000 0.478 107 K N 7.023 127.443 120.400 0.033 0.000 2.218 107 K HA 0.519 4.839 4.320 -0.000 0.000 0.276 107 K C -0.313 176.150 176.600 -0.230 0.000 1.022 107 K CA -0.216 56.060 56.287 -0.018 0.000 0.946 107 K CB 0.897 33.429 32.500 0.054 0.000 1.000 107 K HN 0.781 nan 8.250 nan 0.000 0.468 108 R N 1.606 121.786 120.500 -0.533 0.000 2.733 108 R HA 0.685 5.025 4.340 -0.000 0.000 0.272 108 R C -1.328 174.723 176.300 -0.416 0.000 1.029 108 R CA -1.085 54.729 56.100 -0.478 0.000 0.888 108 R CB 0.552 30.537 30.300 -0.525 0.000 1.251 108 R HN 0.500 nan 8.270 nan 0.000 0.464 109 A N 1.152 123.863 122.820 -0.182 0.000 2.483 109 A HA 0.168 4.488 4.320 -0.000 0.000 0.238 109 A C -0.514 177.123 177.584 0.089 0.000 1.070 109 A CA 0.015 52.038 52.037 -0.023 0.000 0.770 109 A CB -0.181 18.816 19.000 -0.004 0.000 1.008 109 A HN 0.659 nan 8.150 nan 0.000 0.497 110 D N 0.512 121.041 120.400 0.215 0.000 2.488 110 D HA 0.413 5.053 4.640 -0.000 0.000 0.238 110 D C 0.153 176.616 176.300 0.271 0.000 1.138 110 D CA 1.596 55.799 54.000 0.339 0.000 0.873 110 D CB 0.788 41.741 40.800 0.255 0.000 1.183 110 D HN 0.767 nan 8.370 nan 0.000 0.458 111 A N 1.128 124.156 122.820 0.347 0.000 2.427 111 A HA 0.683 5.003 4.320 -0.000 0.000 0.298 111 A C -0.449 177.244 177.584 0.182 0.000 1.036 111 A CA -0.695 51.479 52.037 0.228 0.000 0.701 111 A CB 1.505 20.621 19.000 0.195 0.000 1.250 111 A HN 0.546 nan 8.150 nan 0.000 0.412 112 A N 3.551 126.437 122.820 0.109 0.000 2.371 112 A HA 0.750 5.070 4.320 -0.000 0.000 0.257 112 A C -2.284 175.306 177.584 0.009 0.000 1.089 112 A CA -1.390 50.652 52.037 0.009 0.000 0.794 112 A CB -0.276 18.755 19.000 0.051 0.000 1.029 112 A HN 0.604 nan 8.150 nan 0.000 0.488 113 P HA 0.160 nan 4.420 nan 0.000 0.275 113 P C -0.443 176.893 177.300 0.060 0.000 1.227 113 P CA 0.100 63.238 63.100 0.064 0.000 0.781 113 P CB 0.507 32.157 31.700 -0.083 0.000 0.906 114 T N 2.319 116.935 114.554 0.102 0.000 2.729 114 T HA 0.269 4.619 4.350 -0.000 0.000 0.296 114 T C 0.200 174.961 174.700 0.102 0.000 0.928 114 T CA -0.176 61.974 62.100 0.083 0.000 1.045 114 T CB 0.077 68.995 68.868 0.084 0.000 0.902 114 T HN 0.095 nan 8.240 nan 0.000 0.500 115 V N 3.850 123.802 119.914 0.063 0.000 2.435 115 V HA 0.592 4.712 4.120 -0.000 0.000 0.290 115 V C 0.016 176.139 176.094 0.048 0.000 1.030 115 V CA -0.650 61.683 62.300 0.054 0.000 0.881 115 V CB 1.807 33.621 31.823 -0.015 0.000 0.983 115 V HN 0.928 nan 8.190 nan 0.000 0.445 116 S N 4.961 120.715 115.700 0.089 0.000 2.547 116 S HA 0.705 5.175 4.470 -0.000 0.000 0.281 116 S C -0.715 173.810 174.600 -0.124 0.000 1.118 116 S CA -0.443 57.747 58.200 -0.018 0.000 0.947 116 S CB 2.074 65.357 63.200 0.139 0.000 1.053 116 S HN 0.685 nan 8.310 nan 0.000 0.482 117 I N 2.349 122.704 120.570 -0.358 0.000 2.569 117 I HA 0.671 4.841 4.170 -0.000 0.000 0.296 117 I C -1.941 173.806 176.117 -0.617 0.000 1.028 117 I CA -1.119 60.043 61.300 -0.230 0.000 1.082 117 I CB 1.105 39.130 38.000 0.042 0.000 1.264 117 I HN 0.588 nan 8.210 nan 0.000 0.429 118 F N 6.856 126.780 119.950 -0.043 0.000 2.536 118 F HA 0.526 5.053 4.527 -0.000 0.000 0.322 118 F C -2.290 173.355 175.800 -0.257 0.000 1.144 118 F CA -2.063 55.832 58.000 -0.175 0.000 0.924 118 F CB 1.444 40.354 39.000 -0.150 0.000 1.181 118 F HN 0.253 nan 8.300 nan 0.000 0.438 119 P HA 0.172 nan 4.420 nan 0.000 0.272 119 P C -2.560 174.593 177.300 -0.245 0.000 1.240 119 P CA -1.109 61.717 63.100 -0.456 0.000 0.791 119 P CB -0.031 31.293 31.700 -0.627 0.000 0.978 120 P HA 0.004 nan 4.420 nan 0.000 0.266 120 P C -0.057 177.122 177.300 -0.202 0.000 1.195 120 P CA 0.239 63.135 63.100 -0.339 0.000 0.768 120 P CB 0.057 31.400 31.700 -0.594 0.000 0.838 121 S N 1.109 116.726 115.700 -0.139 0.000 2.585 121 S HA 0.097 4.567 4.470 -0.000 0.000 0.273 121 S C 1.240 175.797 174.600 -0.070 0.000 1.339 121 S CA -0.186 57.963 58.200 -0.085 0.000 1.028 121 S CB 0.365 63.525 63.200 -0.068 0.000 0.906 121 S HN 0.335 nan 8.310 nan 0.000 0.528 122 S N 0.928 116.605 115.700 -0.039 0.000 2.383 122 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 122 S C 1.738 176.324 174.600 -0.023 0.000 1.030 122 S CA 1.413 59.601 58.200 -0.020 0.000 1.002 122 S CB -0.583 62.613 63.200 -0.006 0.000 0.829 122 S HN 0.906 nan 8.310 nan 0.000 0.467 123 E N 1.097 121.280 120.200 -0.029 0.000 2.077 123 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 123 E C 2.268 178.847 176.600 -0.034 0.000 0.989 123 E CA 1.044 57.428 56.400 -0.027 0.000 0.800 123 E CB -0.144 29.540 29.700 -0.027 0.000 0.746 123 E HN 0.586 nan 8.360 nan 0.000 0.452 124 Q N 0.277 120.047 119.800 -0.051 0.000 2.079 124 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 124 Q C 2.423 178.391 176.000 -0.054 0.000 0.974 124 Q CA 1.167 56.934 55.803 -0.061 0.000 0.840 124 Q CB -0.026 28.659 28.738 -0.089 0.000 0.898 124 Q HN 0.360 nan 8.270 nan 0.000 0.430 125 L N -0.002 121.188 121.223 -0.055 0.000 2.042 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 125 L C 2.480 179.347 176.870 -0.006 0.000 1.076 125 L CA 1.633 56.457 54.840 -0.028 0.000 0.749 125 L CB -0.673 41.383 42.059 -0.005 0.000 0.893 125 L HN 0.268 nan 8.230 nan 0.000 0.432 126 T N -0.853 113.696 114.554 -0.008 0.000 2.759 126 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 126 T C 1.955 176.653 174.700 -0.005 0.000 1.042 126 T CA 1.666 63.765 62.100 -0.002 0.000 1.140 126 T CB -0.269 68.596 68.868 -0.004 0.000 0.864 126 T HN 0.547 nan 8.240 nan 0.000 0.455 127 S N 0.234 115.926 115.700 -0.012 0.000 2.607 127 S HA 0.317 4.786 4.470 -0.000 0.000 0.224 127 S C 1.792 176.386 174.600 -0.010 0.000 0.969 127 S CA 0.665 58.858 58.200 -0.013 0.000 0.927 127 S CB -0.246 62.943 63.200 -0.019 0.000 0.772 127 S HN 0.751 nan 8.310 nan 0.000 0.533 128 G N -0.312 108.483 108.800 -0.007 0.000 2.176 128 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.232 128 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.232 128 G C 0.294 175.190 174.900 -0.007 0.000 0.986 128 G CA -0.268 44.832 45.100 -0.000 0.000 0.643 128 G HN 1.104 nan 8.290 nan 0.000 0.522 129 G N -0.818 107.966 108.800 -0.027 0.000 2.471 129 G HA2 0.858 4.818 3.960 -0.000 0.000 0.332 129 G HA3 0.858 4.818 3.960 -0.000 0.000 0.332 129 G C -0.289 174.560 174.900 -0.086 0.000 1.176 129 G CA -0.109 44.963 45.100 -0.047 0.000 0.949 129 G HN 1.673 nan 8.290 nan 0.000 0.488 130 A N 0.599 123.346 122.820 -0.121 0.000 2.684 130 A HA 0.656 4.976 4.320 -0.000 0.000 0.289 130 A C -0.287 177.142 177.584 -0.258 0.000 1.139 130 A CA -0.435 51.452 52.037 -0.250 0.000 0.793 130 A CB 0.891 19.719 19.000 -0.287 0.000 1.334 130 A HN 0.665 nan 8.150 nan 0.000 0.408 131 S N 0.872 116.424 115.700 -0.247 0.000 2.462 131 S HA 0.582 5.052 4.470 -0.000 0.000 0.294 131 S C 0.005 174.464 174.600 -0.235 0.000 1.144 131 S CA -0.469 57.599 58.200 -0.221 0.000 1.088 131 S CB 1.423 64.527 63.200 -0.160 0.000 1.009 131 S HN 0.633 nan 8.310 nan 0.000 0.484 132 V N 4.018 123.795 119.914 -0.229 0.000 2.398 132 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 132 V C -0.206 175.906 176.094 0.030 0.000 1.026 132 V CA -0.645 61.608 62.300 -0.077 0.000 0.868 132 V CB 1.371 33.178 31.823 -0.026 0.000 0.982 132 V HN 0.645 nan 8.190 nan 0.000 0.443 133 V N 3.777 123.776 119.914 0.142 0.000 2.555 133 V HA 0.494 4.613 4.120 -0.000 0.000 0.302 133 V C -0.309 175.873 176.094 0.147 0.000 1.038 133 V CA -0.480 61.857 62.300 0.061 0.000 0.887 133 V CB 1.898 33.592 31.823 -0.216 0.000 0.991 133 V HN 1.014 nan 8.190 nan 0.000 0.434 134 c N 6.091 124.734 118.600 0.072 0.000 2.364 134 c HA 0.740 5.310 4.570 -0.000 0.000 0.324 134 c C -0.884 173.150 174.090 -0.094 0.000 1.234 134 c CA -0.678 55.642 56.329 -0.015 0.000 1.417 134 c CB -0.111 42.347 42.510 -0.087 0.000 2.101 134 c HN 0.665 nan 8.230 nan 0.000 0.466 135 F N 5.793 125.867 119.950 0.207 0.000 2.420 135 F HA 0.671 5.198 4.527 -0.000 0.000 0.342 135 F C -0.002 175.866 175.800 0.113 0.000 1.113 135 F CA -0.976 57.116 58.000 0.154 0.000 1.059 135 F CB 1.244 40.355 39.000 0.185 0.000 1.128 135 F HN 0.295 nan 8.300 nan 0.000 0.475 136 L N 4.580 125.996 121.223 0.321 0.000 2.366 136 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 136 L C -0.643 176.469 176.870 0.404 0.000 1.010 136 L CA -0.302 54.685 54.840 0.245 0.000 0.879 136 L CB 0.479 42.592 42.059 0.089 0.000 1.228 136 L HN 0.415 nan 8.230 nan 0.000 0.439 137 N N 2.038 120.924 118.700 0.310 0.000 2.405 137 N HA 0.376 5.116 4.740 -0.000 0.000 0.299 137 N C -0.327 175.304 175.510 0.200 0.000 1.075 137 N CA -0.787 52.398 53.050 0.224 0.000 0.884 137 N CB 1.341 39.897 38.487 0.116 0.000 1.194 137 N HN 0.410 nan 8.380 nan 0.000 0.491 138 N N -0.100 118.641 118.700 0.068 0.000 2.726 138 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 138 N C -1.296 174.267 175.510 0.089 0.000 1.059 138 N CA 0.614 53.667 53.050 0.005 0.000 0.701 138 N CB -1.566 36.929 38.487 0.014 0.000 0.899 138 N HN 0.492 nan 8.380 nan 0.000 0.548 139 F N -1.974 118.026 119.950 0.082 0.000 2.557 139 F HA 0.865 5.392 4.527 -0.000 0.000 0.336 139 F C -0.247 175.713 175.800 0.267 0.000 1.058 139 F CA -1.392 56.633 58.000 0.041 0.000 0.988 139 F CB 1.262 40.136 39.000 -0.210 0.000 1.275 139 F HN 0.010 nan 8.300 nan 0.000 0.488 140 Y N 1.440 121.977 120.300 0.395 0.000 2.474 140 Y HA 0.463 5.013 4.550 -0.000 0.000 0.326 140 Y C -2.989 173.229 175.900 0.529 0.000 1.160 140 Y CA -2.214 56.145 58.100 0.431 0.000 1.056 140 Y CB 2.263 40.871 38.460 0.245 0.000 1.330 140 Y HN 0.504 nan 8.280 nan 0.000 0.447 141 P HA 0.139 nan 4.420 nan 0.000 0.277 141 P C -0.065 177.191 177.300 -0.073 0.000 1.276 141 P CA -0.168 62.491 63.100 -0.735 0.000 0.788 141 P CB 1.201 32.565 31.700 -0.559 0.000 1.114 142 K N -0.392 119.773 120.400 -0.392 0.000 2.280 142 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 142 K C -0.380 176.260 176.600 0.067 0.000 1.047 142 K CA 0.973 57.027 56.287 -0.388 0.000 0.942 142 K CB -0.588 31.288 32.500 -1.040 0.000 0.739 142 K HN 0.448 nan 8.250 nan 0.000 0.457 143 D N 0.973 121.363 120.400 -0.017 0.000 2.401 143 D HA 0.172 4.812 4.640 -0.000 0.000 0.254 143 D C -0.385 175.964 176.300 0.082 0.000 1.192 143 D CA 0.468 54.462 54.000 -0.010 0.000 0.885 143 D CB 0.922 41.669 40.800 -0.087 0.000 1.147 143 D HN 0.155 nan 8.370 nan 0.000 0.478 144 I N 1.510 122.131 120.570 0.085 0.000 2.918 144 I HA 0.281 4.451 4.170 -0.000 0.000 0.301 144 I C -1.674 174.474 176.117 0.053 0.000 1.312 144 I CA -0.832 60.485 61.300 0.028 0.000 1.007 144 I CB 1.759 39.617 38.000 -0.237 0.000 1.281 144 I HN 0.243 nan 8.210 nan 0.000 0.440 145 N N 5.401 124.107 118.700 0.011 0.000 2.321 145 N HA 0.585 5.325 4.740 -0.000 0.000 0.299 145 N C -1.465 174.039 175.510 -0.010 0.000 1.048 145 N CA -0.434 52.632 53.050 0.027 0.000 0.836 145 N CB 2.767 41.259 38.487 0.009 0.000 1.269 145 N HN 0.192 nan 8.380 nan 0.000 0.486 146 V N 1.379 121.299 119.914 0.010 0.000 2.656 146 V HA 0.442 4.561 4.120 -0.000 0.000 0.307 146 V C -0.089 175.982 176.094 -0.039 0.000 1.051 146 V CA -0.751 61.513 62.300 -0.060 0.000 0.893 146 V CB 2.323 34.110 31.823 -0.060 0.000 0.999 146 V HN 0.577 nan 8.190 nan 0.000 0.426 147 K N 3.093 123.419 120.400 -0.124 0.000 2.378 147 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 147 K C -1.952 174.545 176.600 -0.171 0.000 0.931 147 K CA -0.580 55.675 56.287 -0.053 0.000 0.794 147 K CB 1.841 34.320 32.500 -0.035 0.000 1.181 147 K HN 0.607 nan 8.250 nan 0.000 0.425 148 W N 3.032 124.331 121.300 -0.002 0.000 2.496 148 W HA 0.445 5.105 4.660 -0.000 0.000 0.327 148 W C -0.262 176.239 176.519 -0.029 0.000 1.086 148 W CA -0.457 56.887 57.345 -0.003 0.000 1.222 148 W CB 1.566 31.035 29.460 0.015 0.000 1.304 148 W HN 0.318 nan 8.180 nan 0.000 0.547 149 K N 3.101 123.619 120.400 0.197 0.000 2.426 149 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 149 K C -1.174 175.415 176.600 -0.018 0.000 0.941 149 K CA -0.934 55.385 56.287 0.054 0.000 0.808 149 K CB 2.478 34.963 32.500 -0.024 0.000 1.265 149 K HN 0.323 nan 8.250 nan 0.000 0.432 150 I N 2.088 122.562 120.570 -0.160 0.000 2.447 150 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 150 I C -0.706 175.189 176.117 -0.370 0.000 1.023 150 I CA -0.522 60.531 61.300 -0.412 0.000 1.083 150 I CB 1.789 39.499 38.000 -0.485 0.000 1.245 150 I HN 0.673 nan 8.210 nan 0.000 0.434 151 D N 5.215 125.390 120.400 -0.375 0.000 2.751 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 151 D C 1.145 177.358 176.300 -0.145 0.000 1.149 151 D CA 1.814 55.686 54.000 -0.214 0.000 0.682 151 D CB -0.905 39.817 40.800 -0.130 0.000 1.068 151 D HN 1.146 nan 8.370 nan 0.000 0.429 152 G N -1.912 106.804 108.800 -0.141 0.000 2.199 152 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 152 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 152 G C 0.434 175.290 174.900 -0.075 0.000 0.982 152 G CA 0.493 45.537 45.100 -0.092 0.000 0.632 152 G HN 0.593 nan 8.290 nan 0.000 0.529 153 S N 0.274 115.921 115.700 -0.089 0.000 2.509 153 S HA 0.536 5.006 4.470 -0.000 0.000 0.297 153 S C 0.028 174.598 174.600 -0.050 0.000 1.118 153 S CA -0.567 57.594 58.200 -0.064 0.000 1.074 153 S CB 2.140 65.298 63.200 -0.069 0.000 1.038 153 S HN 0.451 nan 8.310 nan 0.000 0.498 154 E N 1.024 121.211 120.200 -0.021 0.000 2.413 154 E HA 0.148 4.497 4.350 -0.000 0.000 0.263 154 E C -0.118 176.492 176.600 0.016 0.000 1.015 154 E CA 0.083 56.489 56.400 0.011 0.000 0.916 154 E CB 0.477 30.186 29.700 0.015 0.000 0.947 154 E HN 0.328 nan 8.360 nan 0.000 0.440 155 R N 2.261 122.799 120.500 0.063 0.000 2.532 155 R HA 0.158 4.498 4.340 -0.000 0.000 0.297 155 R C -0.712 175.640 176.300 0.085 0.000 0.984 155 R CA -0.126 56.005 56.100 0.051 0.000 0.884 155 R CB 1.024 31.350 30.300 0.044 0.000 1.182 155 R HN 0.457 nan 8.270 nan 0.000 0.442 156 Q N 1.178 121.005 119.800 0.045 0.000 2.342 156 Q HA 0.236 4.576 4.340 -0.000 0.000 0.261 156 Q C -0.404 175.604 176.000 0.012 0.000 0.841 156 Q CA -0.084 55.750 55.803 0.053 0.000 0.969 156 Q CB 0.357 29.130 28.738 0.057 0.000 1.136 156 Q HN 0.696 nan 8.270 nan 0.000 0.528 157 N N 1.042 119.738 118.700 -0.007 0.000 2.483 157 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 157 N C 0.771 176.247 175.510 -0.058 0.000 1.197 157 N CA 1.080 54.118 53.050 -0.020 0.000 0.927 157 N CB 0.736 39.215 38.487 -0.013 0.000 1.065 157 N HN 0.310 nan 8.380 nan 0.000 0.461 158 G N 0.084 108.850 108.800 -0.057 0.000 2.132 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 158 G C -0.516 174.299 174.900 -0.142 0.000 0.989 158 G CA 0.160 45.206 45.100 -0.090 0.000 0.676 158 G HN 0.605 nan 8.290 nan 0.000 0.522 159 V N 1.183 121.031 119.914 -0.110 0.000 2.394 159 V HA 0.710 4.830 4.120 -0.000 0.000 0.282 159 V C 0.548 176.627 176.094 -0.026 0.000 1.031 159 V CA -0.480 61.755 62.300 -0.109 0.000 0.881 159 V CB 1.673 33.480 31.823 -0.027 0.000 0.982 159 V HN 0.305 nan 8.190 nan 0.000 0.451 160 L N 5.159 126.362 121.223 -0.033 0.000 2.385 160 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 160 L C -0.561 176.278 176.870 -0.052 0.000 0.990 160 L CA -0.532 54.298 54.840 -0.016 0.000 0.821 160 L CB 2.185 44.231 42.059 -0.022 0.000 1.279 160 L HN 0.565 nan 8.230 nan 0.000 0.412 161 N N 1.196 119.821 118.700 -0.125 0.000 2.384 161 N HA 0.581 5.321 4.740 -0.000 0.000 0.301 161 N C -1.143 173.977 175.510 -0.650 0.000 1.133 161 N CA -0.459 52.333 53.050 -0.430 0.000 0.853 161 N CB 2.306 40.440 38.487 -0.587 0.000 1.241 161 N HN 0.422 nan 8.380 nan 0.000 0.502 162 S N 0.516 115.751 115.700 -0.774 0.000 2.546 162 S HA 0.613 5.083 4.470 -0.000 0.000 0.272 162 S C -1.835 172.536 174.600 -0.380 0.000 1.140 162 S CA -0.742 57.211 58.200 -0.412 0.000 0.920 162 S CB 0.663 63.822 63.200 -0.070 0.000 1.083 162 S HN 0.410 nan 8.310 nan 0.000 0.476 163 W N 3.253 124.645 121.300 0.153 0.000 2.632 163 W HA 0.348 5.008 4.660 -0.000 0.000 0.328 163 W C 0.498 177.112 176.519 0.159 0.000 1.044 163 W CA -0.873 56.578 57.345 0.177 0.000 1.225 163 W CB 1.576 31.137 29.460 0.168 0.000 1.396 163 W HN 0.768 nan 8.180 nan 0.000 0.499 164 T N -1.117 113.640 114.554 0.339 0.000 2.828 164 T HA 0.132 4.482 4.350 -0.000 0.000 0.290 164 T C 0.139 175.020 174.700 0.302 0.000 1.019 164 T CA -0.568 61.681 62.100 0.249 0.000 1.031 164 T CB 1.287 70.240 68.868 0.142 0.000 1.001 164 T HN 0.174 nan 8.240 nan 0.000 0.531 165 D N 0.735 121.279 120.400 0.240 0.000 2.360 165 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 165 D C 0.430 176.796 176.300 0.111 0.000 1.184 165 D CA -0.207 53.955 54.000 0.271 0.000 0.930 165 D CB 0.425 41.381 40.800 0.260 0.000 1.161 165 D HN 0.706 nan 8.370 nan 0.000 0.447 166 Q N 0.846 120.667 119.800 0.035 0.000 2.315 166 Q HA -0.064 4.275 4.340 -0.000 0.000 0.289 166 Q C -0.145 175.550 176.000 -0.508 0.000 1.044 166 Q CA 0.165 55.605 55.803 -0.606 0.000 0.920 166 Q CB 0.581 28.879 28.738 -0.732 0.000 1.214 166 Q HN 0.334 nan 8.270 nan 0.000 0.392 167 D N 2.153 122.266 120.400 -0.480 0.000 2.425 167 D HA -0.017 4.623 4.640 -0.000 0.000 0.247 167 D C -0.057 176.028 176.300 -0.359 0.000 1.147 167 D CA 0.100 53.911 54.000 -0.315 0.000 0.879 167 D CB 1.120 41.773 40.800 -0.244 0.000 1.179 167 D HN 0.614 nan 8.370 nan 0.000 0.456 168 S N 2.923 118.479 115.700 -0.239 0.000 2.481 168 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 168 S C 1.485 175.994 174.600 -0.151 0.000 0.996 168 S CA 0.843 58.925 58.200 -0.197 0.000 0.942 168 S CB 0.290 63.449 63.200 -0.070 0.000 0.768 168 S HN 0.490 nan 8.310 nan 0.000 0.520 169 K N 0.954 121.271 120.400 -0.137 0.000 2.214 169 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 169 K C 1.145 177.673 176.600 -0.121 0.000 1.049 169 K CA 1.154 57.378 56.287 -0.105 0.000 0.978 169 K CB 0.135 32.587 32.500 -0.079 0.000 0.842 169 K HN 0.275 nan 8.250 nan 0.000 0.474 170 D N -1.301 119.011 120.400 -0.147 0.000 2.469 170 D HA 0.092 4.732 4.640 -0.000 0.000 0.213 170 D C -0.232 175.949 176.300 -0.198 0.000 1.135 170 D CA -0.037 53.876 54.000 -0.145 0.000 0.834 170 D CB 0.578 41.313 40.800 -0.108 0.000 1.009 170 D HN -0.094 nan 8.370 nan 0.000 0.507 171 S N -0.746 114.792 115.700 -0.269 0.000 3.380 171 S HA -0.186 4.284 4.470 -0.000 0.000 0.300 171 S C 0.643 175.048 174.600 -0.326 0.000 1.255 171 S CA 1.140 59.134 58.200 -0.344 0.000 0.963 171 S CB -2.587 60.433 63.200 -0.300 0.000 1.106 171 S HN 0.860 nan 8.310 nan 0.000 0.629 172 T N -1.253 113.127 114.554 -0.290 0.000 2.862 172 T HA 0.727 5.077 4.350 -0.000 0.000 0.276 172 T C -0.203 174.186 174.700 -0.518 0.000 0.974 172 T CA -0.531 61.436 62.100 -0.222 0.000 0.966 172 T CB 0.878 69.674 68.868 -0.120 0.000 1.072 172 T HN 0.189 nan 8.240 nan 0.000 0.538 173 Y N -0.905 119.185 120.300 -0.350 0.000 2.562 173 Y HA 0.663 5.213 4.550 -0.000 0.000 0.343 173 Y C 0.481 175.917 175.900 -0.774 0.000 1.025 173 Y CA -0.857 56.943 58.100 -0.500 0.000 1.082 173 Y CB 2.618 40.741 38.460 -0.561 0.000 1.264 173 Y HN 0.779 nan 8.280 nan 0.000 0.478 174 S N 2.140 117.723 115.700 -0.194 0.000 2.595 174 S HA 0.730 5.200 4.470 -0.000 0.000 0.281 174 S C -1.360 173.411 174.600 0.286 0.000 1.117 174 S CA -0.932 57.286 58.200 0.031 0.000 0.873 174 S CB 2.033 65.257 63.200 0.041 0.000 1.108 174 S HN 0.647 nan 8.310 nan 0.000 0.477 175 M N 1.644 121.484 119.600 0.400 0.000 2.433 175 M HA 0.676 5.156 4.480 -0.000 0.000 0.290 175 M C -1.494 174.907 176.300 0.167 0.000 1.173 175 M CA -0.293 55.127 55.300 0.199 0.000 0.905 175 M CB 2.106 34.825 32.600 0.198 0.000 1.692 175 M HN 0.591 nan 8.290 nan 0.000 0.462 176 S N 1.985 117.712 115.700 0.045 0.000 2.503 176 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 176 S C -1.389 173.192 174.600 -0.032 0.000 1.087 176 S CA -0.459 57.822 58.200 0.135 0.000 1.042 176 S CB 1.831 65.191 63.200 0.267 0.000 1.043 176 S HN 0.767 nan 8.310 nan 0.000 0.489 177 S N 2.674 118.403 115.700 0.048 0.000 2.594 177 S HA 0.681 5.151 4.470 -0.000 0.000 0.296 177 S C -1.209 173.539 174.600 0.246 0.000 1.124 177 S CA -0.410 57.876 58.200 0.143 0.000 1.011 177 S CB 1.232 64.590 63.200 0.263 0.000 1.016 177 S HN 0.748 nan 8.310 nan 0.000 0.485 178 T N 5.016 119.625 114.554 0.091 0.000 2.809 178 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 178 T C -1.012 173.533 174.700 -0.259 0.000 0.992 178 T CA -0.415 61.655 62.100 -0.050 0.000 0.957 178 T CB 1.073 69.898 68.868 -0.071 0.000 0.942 178 T HN 0.533 nan 8.240 nan 0.000 0.439 179 L N 4.143 125.017 121.223 -0.581 0.000 2.265 179 L HA 0.585 4.924 4.340 -0.000 0.000 0.289 179 L C -0.286 176.343 176.870 -0.402 0.000 1.033 179 L CA 0.228 54.629 54.840 -0.731 0.000 0.814 179 L CB 0.778 41.987 42.059 -1.417 0.000 1.203 179 L HN 0.551 nan 8.230 nan 0.000 0.423 180 T N 6.642 121.041 114.554 -0.258 0.000 2.771 180 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 180 T C -0.182 174.448 174.700 -0.116 0.000 0.982 180 T CA -0.279 61.720 62.100 -0.169 0.000 0.978 180 T CB 0.818 69.614 68.868 -0.122 0.000 0.930 180 T HN 0.477 nan 8.240 nan 0.000 0.447 181 L N 1.842 123.014 121.223 -0.084 0.000 2.257 181 L HA 0.668 5.007 4.340 -0.000 0.000 0.257 181 L C 0.914 177.782 176.870 -0.002 0.000 1.033 181 L CA -1.350 53.483 54.840 -0.012 0.000 0.835 181 L CB 1.868 43.966 42.059 0.065 0.000 1.398 181 L HN 0.625 nan 8.230 nan 0.000 0.429 182 T N -3.302 111.272 114.554 0.034 0.000 2.849 182 T HA 0.149 4.499 4.350 -0.000 0.000 0.284 182 T C 0.835 175.580 174.700 0.075 0.000 1.004 182 T CA -0.536 61.585 62.100 0.035 0.000 1.021 182 T CB 1.417 70.307 68.868 0.037 0.000 1.013 182 T HN 0.712 nan 8.240 nan 0.000 0.527 183 K N 0.432 120.868 120.400 0.061 0.000 2.044 183 K HA -0.209 4.110 4.320 -0.000 0.000 0.210 183 K C 1.367 178.056 176.600 0.147 0.000 1.049 183 K CA 2.110 58.461 56.287 0.106 0.000 0.927 183 K CB -0.383 32.157 32.500 0.066 0.000 0.713 183 K HN 0.633 nan 8.250 nan 0.000 0.443 184 D N 0.604 121.059 120.400 0.092 0.000 2.178 184 D HA -0.113 4.526 4.640 -0.000 0.000 0.202 184 D C 1.757 178.105 176.300 0.082 0.000 0.974 184 D CA 1.028 55.071 54.000 0.071 0.000 0.841 184 D CB -0.037 40.787 40.800 0.040 0.000 0.953 184 D HN 0.401 nan 8.370 nan 0.000 0.478 185 E N -0.433 119.835 120.200 0.114 0.000 2.077 185 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 185 E C 1.909 178.666 176.600 0.262 0.000 0.989 185 E CA 0.655 57.150 56.400 0.159 0.000 0.800 185 E CB -0.194 29.600 29.700 0.157 0.000 0.746 185 E HN 0.346 nan 8.360 nan 0.000 0.452 186 Y N 2.036 122.422 120.300 0.143 0.000 2.181 186 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 186 Y C 1.737 177.766 175.900 0.215 0.000 1.146 186 Y CA 1.651 59.863 58.100 0.187 0.000 1.164 186 Y CB 0.043 38.520 38.460 0.029 0.000 0.982 186 Y HN -0.026 nan 8.280 nan 0.000 0.515 187 E N -0.208 120.002 120.200 0.017 0.000 2.274 187 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 187 E C 2.084 178.620 176.600 -0.108 0.000 0.996 187 E CA 0.568 56.911 56.400 -0.095 0.000 0.840 187 E CB -0.095 29.618 29.700 0.022 0.000 0.772 187 E HN 0.513 nan 8.360 nan 0.000 0.491 188 R N -0.143 120.290 120.500 -0.112 0.000 2.189 188 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 188 R C 0.337 176.373 176.300 -0.441 0.000 1.074 188 R CA 0.756 56.689 56.100 -0.279 0.000 0.991 188 R CB 0.049 30.128 30.300 -0.369 0.000 0.883 188 R HN 0.221 nan 8.270 nan 0.000 0.457 189 H N -2.468 116.565 119.070 -0.062 0.000 2.710 189 H HA 0.198 4.754 4.556 -0.000 0.000 0.361 189 H C 0.306 175.552 175.328 -0.137 0.000 1.175 189 H CA -0.781 55.194 56.048 -0.122 0.000 1.206 189 H CB 1.655 31.302 29.762 -0.192 0.000 1.750 189 H HN -0.163 nan 8.280 nan 0.000 0.553 190 N N -0.218 118.449 118.700 -0.056 0.000 2.513 190 N HA -0.021 4.719 4.740 -0.000 0.000 0.196 190 N C -0.355 175.084 175.510 -0.119 0.000 1.041 190 N CA 0.515 53.530 53.050 -0.058 0.000 0.916 190 N CB 0.515 38.971 38.487 -0.051 0.000 1.172 190 N HN 0.477 nan 8.380 nan 0.000 0.444 191 S N -0.871 114.642 115.700 -0.312 0.000 2.509 191 S HA 0.500 4.969 4.470 -0.000 0.000 0.297 191 S C -1.309 172.855 174.600 -0.726 0.000 1.118 191 S CA -0.683 57.302 58.200 -0.358 0.000 1.074 191 S CB 0.956 64.025 63.200 -0.218 0.000 1.038 191 S HN 0.219 nan 8.310 nan 0.000 0.498 192 Y N 0.528 120.552 120.300 -0.460 0.000 2.391 192 Y HA 0.579 5.128 4.550 -0.000 0.000 0.341 192 Y C 0.200 175.964 175.900 -0.228 0.000 0.965 192 Y CA -0.615 57.281 58.100 -0.340 0.000 1.067 192 Y CB 2.759 40.901 38.460 -0.529 0.000 1.199 192 Y HN 0.743 nan 8.280 nan 0.000 0.450 193 T N 2.224 116.817 114.554 0.065 0.000 2.881 193 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 193 T C -1.383 173.203 174.700 -0.189 0.000 1.000 193 T CA -0.548 61.526 62.100 -0.042 0.000 0.978 193 T CB 1.163 69.986 68.868 -0.076 0.000 0.997 193 T HN 0.738 nan 8.240 nan 0.000 0.443 194 c N 3.536 121.896 118.600 -0.401 0.000 2.303 194 c HA 0.676 5.246 4.570 -0.000 0.000 0.326 194 c C -0.082 173.770 174.090 -0.398 0.000 1.285 194 c CA -0.365 55.517 56.329 -0.745 0.000 1.675 194 c CB -0.432 41.620 42.510 -0.764 0.000 2.289 194 c HN 1.019 nan 8.230 nan 0.000 0.512 195 E N 3.684 123.668 120.200 -0.359 0.000 2.218 195 E HA 0.654 5.004 4.350 -0.000 0.000 0.263 195 E C -0.891 175.601 176.600 -0.180 0.000 0.879 195 E CA -0.290 55.987 56.400 -0.204 0.000 0.762 195 E CB 1.630 31.243 29.700 -0.145 0.000 1.166 195 E HN 0.891 nan 8.360 nan 0.000 0.415 196 A N 3.392 126.129 122.820 -0.139 0.000 2.304 196 A HA 0.556 4.876 4.320 -0.000 0.000 0.323 196 A C -0.514 177.027 177.584 -0.071 0.000 1.195 196 A CA -0.500 51.465 52.037 -0.120 0.000 0.826 196 A CB 1.500 20.415 19.000 -0.142 0.000 1.184 196 A HN 0.536 nan 8.150 nan 0.000 0.496 197 T N 3.220 117.744 114.554 -0.050 0.000 2.770 197 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 197 T C -0.663 174.048 174.700 0.018 0.000 0.988 197 T CA -0.096 61.994 62.100 -0.017 0.000 0.957 197 T CB 0.232 69.086 68.868 -0.023 0.000 0.930 197 T HN 0.718 nan 8.240 nan 0.000 0.443 198 H N 1.875 120.894 119.070 -0.084 0.000 2.895 198 H HA 0.329 4.885 4.556 -0.000 0.000 0.373 198 H C 0.793 176.099 175.328 -0.036 0.000 1.174 198 H CA -0.715 55.282 56.048 -0.084 0.000 1.144 198 H CB 2.017 31.710 29.762 -0.115 0.000 1.793 198 H HN 0.588 nan 8.280 nan 0.000 0.551 199 K N 1.072 121.116 120.400 -0.593 0.000 2.218 199 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 199 K C 1.217 177.754 176.600 -0.105 0.000 1.046 199 K CA 2.146 58.245 56.287 -0.314 0.000 0.933 199 K CB -0.072 32.218 32.500 -0.350 0.000 0.728 199 K HN 0.654 nan 8.250 nan 0.000 0.454 200 T N -2.126 112.455 114.554 0.044 0.000 3.007 200 T HA -0.024 4.326 4.350 -0.000 0.000 0.270 200 T C 0.863 175.619 174.700 0.093 0.000 1.107 200 T CA 0.520 62.712 62.100 0.154 0.000 1.118 200 T CB 0.045 69.091 68.868 0.297 0.000 0.889 200 T HN 0.093 nan 8.240 nan 0.000 0.506 201 S N 0.005 115.746 115.700 0.067 0.000 2.533 201 S HA 0.444 4.914 4.470 -0.000 0.000 0.271 201 S C 0.961 175.569 174.600 0.013 0.000 1.143 201 S CA -0.147 58.075 58.200 0.036 0.000 0.891 201 S CB 1.669 64.892 63.200 0.038 0.000 1.105 201 S HN 0.378 nan 8.310 nan 0.000 0.468 202 T N 0.326 114.883 114.554 0.005 0.000 2.995 202 T HA 0.103 4.453 4.350 -0.000 0.000 0.269 202 T C 0.956 175.653 174.700 -0.005 0.000 1.091 202 T CA 0.852 62.949 62.100 -0.004 0.000 1.128 202 T CB -0.137 68.728 68.868 -0.004 0.000 0.891 202 T HN 0.448 nan 8.240 nan 0.000 0.492 203 S N 3.160 118.860 115.700 -0.001 0.000 2.499 203 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 203 S C -2.557 172.038 174.600 -0.007 0.000 1.219 203 S CA -1.825 56.372 58.200 -0.005 0.000 1.062 203 S CB 0.601 63.798 63.200 -0.004 0.000 0.978 203 S HN 0.201 nan 8.310 nan 0.000 0.489 204 P HA 0.233 nan 4.420 nan 0.000 0.272 204 P C -0.684 176.598 177.300 -0.030 0.000 1.223 204 P CA -0.258 62.825 63.100 -0.027 0.000 0.784 204 P CB 0.352 32.028 31.700 -0.040 0.000 0.923 205 I N 1.832 122.380 120.570 -0.038 0.000 2.352 205 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 205 I C 0.101 176.179 176.117 -0.065 0.000 1.036 205 I CA -0.555 60.720 61.300 -0.042 0.000 1.336 205 I CB 0.942 38.918 38.000 -0.041 0.000 1.407 205 I HN -0.012 nan 8.210 nan 0.000 0.497 206 V N 7.430 127.310 119.914 -0.057 0.000 2.409 206 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 206 V C -0.063 175.994 176.094 -0.062 0.000 1.020 206 V CA -0.784 61.474 62.300 -0.071 0.000 0.848 206 V CB 1.514 33.303 31.823 -0.056 0.000 0.990 206 V HN 0.539 nan 8.190 nan 0.000 0.430 207 K N 2.758 123.109 120.400 -0.081 0.000 2.376 207 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 207 K C -0.620 175.963 176.600 -0.028 0.000 0.939 207 K CA -0.246 56.011 56.287 -0.050 0.000 0.809 207 K CB 2.185 34.649 32.500 -0.060 0.000 1.121 207 K HN 0.658 nan 8.250 nan 0.000 0.425 208 S N 2.519 118.232 115.700 0.021 0.000 2.595 208 S HA 0.849 5.319 4.470 -0.000 0.000 0.281 208 S C -1.527 173.171 174.600 0.165 0.000 1.117 208 S CA -0.733 57.490 58.200 0.038 0.000 0.873 208 S CB 0.713 63.898 63.200 -0.026 0.000 1.108 208 S HN 0.437 nan 8.310 nan 0.000 0.477 209 F N 0.827 120.832 119.950 0.092 0.000 2.626 209 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 209 F C -0.870 175.018 175.800 0.147 0.000 1.088 209 F CA -1.099 56.958 58.000 0.095 0.000 0.949 209 F CB 0.906 39.957 39.000 0.086 0.000 1.322 209 F HN 0.357 nan 8.300 nan 0.000 0.461 210 N N 1.881 120.730 118.700 0.250 0.000 2.430 210 N HA 0.359 5.098 4.740 -0.000 0.000 0.292 210 N C 0.442 176.187 175.510 0.391 0.000 1.051 210 N CA -0.656 52.503 53.050 0.181 0.000 0.917 210 N CB 2.185 40.735 38.487 0.105 0.000 1.164 210 N HN 0.720 nan 8.380 nan 0.000 0.484 211 R N 0.983 121.680 120.500 0.330 0.000 2.080 211 R HA -0.033 4.307 4.340 -0.000 0.000 0.236 211 R C 0.128 176.555 176.300 0.211 0.000 1.137 211 R CA 1.278 57.583 56.100 0.341 0.000 0.943 211 R CB -0.020 30.340 30.300 0.101 0.000 0.846 211 R HN 0.544 nan 8.270 nan 0.000 0.431 212 N N -0.216 118.562 118.700 0.130 0.000 2.577 212 N HA 0.097 4.837 4.740 -0.000 0.000 0.285 212 N C -0.889 174.664 175.510 0.072 0.000 1.309 212 N CA -0.650 52.452 53.050 0.087 0.000 0.798 212 N CB 1.333 39.852 38.487 0.054 0.000 1.463 212 N HN 0.138 nan 8.380 nan 0.000 0.518 213 E N 0.000 120.232 120.200 0.053 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.425 56.400 0.042 0.000 0.976 213 E CB 0.000 29.721 29.700 0.036 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440