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 1vd1_1_A DATA FIRST_RESID 2 DATA SEQUENCE QDFDFFYFVQ QWPASYcDTR RSccYPTTGK PDEDFSIHGL WPNYENGKWP DATA SEQUENCE QNcDRESSLD ESEISDLIST MEKNWPSLAc PSSDGVRFWS HEWLKHGTcS DATA SEQUENCE ALGERAYFQA ALDFRKKSNL LENLKNAEIT PRNGEHYTLE SIKKAIEEGV DATA SEQUENCE GHSPYIEcNV DTQGNHQIYQ VYLcVDKTAT DFIDcPIFPH GRGcGSKIEF DATA SEQUENCE PPF 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.082 176.000 0.136 0.000 1.003 2 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 2 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 3 D N 1.864 122.364 120.400 0.167 0.000 10.770 3 D HA -0.108 4.532 4.640 -0.000 0.000 0.340 3 D C -1.459 175.011 176.300 0.283 0.000 3.132 3 D CA 1.391 55.448 54.000 0.095 0.000 2.696 3 D CB -0.345 40.461 40.800 0.009 0.000 1.209 3 D HN 0.533 nan 8.370 nan 0.000 0.941 4 F N -0.275 119.688 119.950 0.021 0.000 2.923 4 F HA 0.635 5.162 4.527 -0.000 0.000 0.323 4 F C 0.614 176.407 175.800 -0.011 0.000 1.189 4 F CA -0.787 57.237 58.000 0.041 0.000 0.930 4 F CB 0.425 39.258 39.000 -0.278 0.000 1.414 4 F HN 0.084 nan 8.300 nan 0.000 0.496 5 D N -0.100 120.384 120.400 0.141 0.000 2.338 5 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 5 D C -0.183 176.209 176.300 0.153 0.000 0.967 5 D CA 1.633 55.693 54.000 0.100 0.000 0.896 5 D CB 0.602 41.566 40.800 0.273 0.000 1.028 5 D HN 0.433 nan 8.370 nan 0.000 0.493 6 F N -1.778 118.201 119.950 0.049 0.000 2.877 6 F HA 0.562 5.089 4.527 -0.000 0.000 0.319 6 F C -1.801 173.976 175.800 -0.038 0.000 1.174 6 F CA -1.631 56.369 58.000 0.000 0.000 0.903 6 F CB 0.695 39.645 39.000 -0.085 0.000 1.357 6 F HN -0.373 nan 8.300 nan 0.000 0.472 7 F N 1.003 121.062 119.950 0.182 0.000 2.480 7 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 7 F C -0.869 175.000 175.800 0.115 0.000 1.091 7 F CA -0.861 57.141 58.000 0.002 0.000 0.972 7 F CB 1.647 40.638 39.000 -0.014 0.000 1.150 7 F HN 0.398 nan 8.300 nan 0.000 0.467 8 Y N 2.589 123.059 120.300 0.283 0.000 2.326 8 Y HA 0.306 4.856 4.550 0.000 0.000 0.337 8 Y C -0.567 175.295 175.900 -0.064 0.000 1.023 8 Y CA -0.894 57.326 58.100 0.201 0.000 1.143 8 Y CB 1.090 39.667 38.460 0.195 0.000 1.183 8 Y HN 0.427 nan 8.280 nan 0.000 0.485 9 F N 5.392 125.300 119.950 -0.071 0.000 2.361 9 F HA 0.538 5.065 4.527 -0.000 0.000 0.364 9 F C -1.188 174.340 175.800 -0.453 0.000 1.120 9 F CA -1.349 56.454 58.000 -0.329 0.000 1.102 9 F CB 0.377 39.234 39.000 -0.239 0.000 1.183 9 F HN 0.083 nan 8.300 nan 0.000 0.476 10 V N 6.861 126.056 119.914 -1.199 0.000 2.370 10 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 10 V C -0.311 175.107 176.094 -1.127 0.000 1.023 10 V CA -0.650 60.864 62.300 -1.310 0.000 0.857 10 V CB 1.219 32.004 31.823 -1.729 0.000 0.985 10 V HN 0.711 nan 8.190 nan 0.000 0.443 11 Q N 3.059 122.351 119.800 -0.847 0.000 2.297 11 Q HA 0.680 5.020 4.340 -0.000 0.000 0.269 11 Q C -0.799 175.064 176.000 -0.229 0.000 1.051 11 Q CA -0.686 54.812 55.803 -0.509 0.000 0.869 11 Q CB 2.789 31.302 28.738 -0.376 0.000 1.346 11 Q HN 0.771 nan 8.270 nan 0.000 0.457 12 Q N 0.638 120.420 119.800 -0.031 0.000 2.451 12 Q HA 0.295 4.635 4.340 -0.000 0.000 0.281 12 Q C -1.842 174.275 176.000 0.195 0.000 1.099 12 Q CA -0.699 55.105 55.803 0.001 0.000 0.806 12 Q CB 1.944 30.601 28.738 -0.135 0.000 1.419 12 Q HN 0.784 nan 8.270 nan 0.000 0.427 13 W N 5.871 127.129 121.300 -0.070 0.000 2.283 13 W HA 0.310 4.970 4.660 -0.000 0.000 0.317 13 W C -2.432 174.036 176.519 -0.085 0.000 1.042 13 W CA -2.300 54.893 57.345 -0.253 0.000 1.348 13 W CB 1.377 30.713 29.460 -0.207 0.000 1.216 13 W HN 0.701 nan 8.180 nan 0.000 0.404 14 P HA -0.280 nan 4.420 nan 0.000 0.216 14 P C 1.612 178.679 177.300 -0.388 0.000 1.154 14 P CA 3.167 66.103 63.100 -0.274 0.000 0.865 14 P CB 0.099 31.746 31.700 -0.089 0.000 0.789 15 A N -0.927 121.175 122.820 -1.196 0.000 1.978 15 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 15 A C 2.243 179.723 177.584 -0.172 0.000 1.170 15 A CA 2.140 53.644 52.037 -0.888 0.000 0.636 15 A CB -1.454 16.913 19.000 -1.054 0.000 0.810 15 A HN 0.168 nan 8.150 nan 0.000 0.448 16 S N -2.509 113.228 115.700 0.062 0.000 2.522 16 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 16 S C 1.427 176.154 174.600 0.213 0.000 0.986 16 S CA 0.680 59.033 58.200 0.256 0.000 0.929 16 S CB -0.329 63.168 63.200 0.495 0.000 0.769 16 S HN 0.730 nan 8.310 nan 0.000 0.529 17 Y N 0.124 120.506 120.300 0.137 0.000 2.503 17 Y HA 0.151 4.701 4.550 -0.000 0.000 0.278 17 Y C 1.597 177.516 175.900 0.031 0.000 1.111 17 Y CA 0.186 58.358 58.100 0.120 0.000 1.270 17 Y CB 0.064 38.647 38.460 0.205 0.000 1.063 17 Y HN 0.210 nan 8.280 nan 0.000 0.548 18 c N 1.417 120.084 118.600 0.112 0.000 2.855 18 c HA 0.167 4.737 4.570 -0.000 0.000 0.279 18 c C 0.864 174.948 174.090 -0.009 0.000 1.270 18 c CA 0.490 56.849 56.329 0.050 0.000 1.702 18 c CB -1.034 41.601 42.510 0.209 0.000 1.949 18 c HN 0.667 nan 8.230 nan 0.000 0.618 19 D N 0.256 120.637 120.400 -0.031 0.000 2.623 19 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 19 D C 0.545 176.805 176.300 -0.067 0.000 1.294 19 D CA 0.178 54.160 54.000 -0.029 0.000 0.824 19 D CB -0.355 40.449 40.800 0.007 0.000 1.070 19 D HN 0.457 nan 8.370 nan 0.000 0.487 20 T N -2.897 111.583 114.554 -0.123 0.000 2.844 20 T HA 0.439 4.789 4.350 -0.000 0.000 0.274 20 T C 1.059 175.678 174.700 -0.136 0.000 0.991 20 T CA -0.833 61.182 62.100 -0.142 0.000 0.983 20 T CB 1.495 70.237 68.868 -0.210 0.000 1.310 20 T HN -0.108 nan 8.240 nan 0.000 0.596 21 R N -0.013 120.412 120.500 -0.126 0.000 2.323 21 R HA 0.148 4.488 4.340 -0.000 0.000 0.198 21 R C 0.486 176.711 176.300 -0.125 0.000 0.988 21 R CA -0.109 55.928 56.100 -0.105 0.000 1.041 21 R CB 0.013 30.266 30.300 -0.079 0.000 0.926 21 R HN 0.303 nan 8.270 nan 0.000 0.476 22 R N 0.839 121.229 120.500 -0.184 0.000 2.615 22 R HA 0.187 4.527 4.340 -0.000 0.000 0.270 22 R C 0.097 176.277 176.300 -0.199 0.000 1.081 22 R CA -0.131 55.842 56.100 -0.211 0.000 1.154 22 R CB 0.586 30.674 30.300 -0.352 0.000 1.063 22 R HN -0.128 nan 8.270 nan 0.000 0.519 23 S N 0.679 116.289 115.700 -0.150 0.000 2.513 23 S HA 0.203 4.672 4.470 -0.000 0.000 0.276 23 S C 0.008 174.543 174.600 -0.109 0.000 1.254 23 S CA -0.665 57.465 58.200 -0.116 0.000 1.053 23 S CB 0.511 63.665 63.200 -0.076 0.000 0.958 23 S HN 0.683 nan 8.310 nan 0.000 0.491 24 c N 4.493 123.030 118.600 -0.105 0.000 2.396 24 c HA 0.789 5.359 4.570 -0.000 0.000 0.321 24 c C -0.491 173.515 174.090 -0.140 0.000 1.233 24 c CA -0.692 55.615 56.329 -0.036 0.000 1.440 24 c CB -1.014 41.489 42.510 -0.011 0.000 2.110 24 c HN 0.853 nan 8.230 nan 0.000 0.473 25 c N 5.770 124.312 118.600 -0.097 0.000 2.369 25 c HA 0.596 5.166 4.570 -0.000 0.000 0.322 25 c C -0.679 173.359 174.090 -0.086 0.000 1.258 25 c CA -0.501 55.736 56.329 -0.153 0.000 1.487 25 c CB 0.251 42.714 42.510 -0.078 0.000 2.165 25 c HN 0.879 nan 8.230 nan 0.000 0.483 26 Y N 2.868 123.147 120.300 -0.036 0.000 2.480 26 Y HA 0.239 4.788 4.550 -0.000 0.000 0.338 26 Y C -1.598 174.271 175.900 -0.052 0.000 1.220 26 Y CA -1.515 56.549 58.100 -0.060 0.000 1.430 26 Y CB -0.262 38.138 38.460 -0.099 0.000 1.311 26 Y HN 0.501 nan 8.280 nan 0.000 0.575 27 P HA -0.025 nan 4.420 nan 0.000 0.269 27 P C 0.803 178.125 177.300 0.037 0.000 1.217 27 P CA 0.312 63.441 63.100 0.048 0.000 0.783 27 P CB 0.457 32.188 31.700 0.051 0.000 0.898 28 T N -3.348 111.212 114.554 0.010 0.000 3.052 28 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 28 T C 1.160 175.866 174.700 0.010 0.000 1.147 28 T CA 1.604 63.708 62.100 0.007 0.000 1.089 28 T CB -1.328 67.538 68.868 -0.005 0.000 0.875 28 T HN 0.531 nan 8.240 nan 0.000 0.541 29 T N -1.979 112.584 114.554 0.016 0.000 3.107 29 T HA 0.539 4.889 4.350 -0.000 0.000 0.249 29 T C 1.137 175.825 174.700 -0.019 0.000 1.096 29 T CA 0.046 62.152 62.100 0.011 0.000 1.012 29 T CB -0.382 68.509 68.868 0.037 0.000 0.977 29 T HN 1.091 nan 8.240 nan 0.000 0.527 30 G N 1.408 110.188 108.800 -0.032 0.000 2.592 30 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.684 30 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.684 30 G C -0.773 173.995 174.900 -0.221 0.000 1.291 30 G CA -0.689 44.350 45.100 -0.101 0.000 0.891 30 G HN 0.556 nan 8.290 nan 0.000 0.544 31 K N 0.863 120.982 120.400 -0.468 0.000 2.484 31 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 31 K C -1.743 174.540 176.600 -0.529 0.000 1.013 31 K CA -0.459 55.275 56.287 -0.921 0.000 1.029 31 K CB 0.104 31.960 32.500 -1.073 0.000 0.902 31 K HN 0.271 nan 8.250 nan 0.000 0.481 32 P HA 0.021 nan 4.420 nan 0.000 0.272 32 P C -0.959 176.250 177.300 -0.151 0.000 1.240 32 P CA -0.269 62.730 63.100 -0.168 0.000 0.791 32 P CB 0.468 32.162 31.700 -0.010 0.000 0.978 33 D N 0.810 121.199 120.400 -0.019 0.000 2.400 33 D HA -0.028 4.612 4.640 -0.000 0.000 0.238 33 D C 0.460 176.813 176.300 0.088 0.000 1.157 33 D CA 0.333 54.345 54.000 0.019 0.000 0.889 33 D CB 0.392 41.224 40.800 0.053 0.000 1.199 33 D HN 0.350 nan 8.370 nan 0.000 0.436 34 E N 1.555 121.811 120.200 0.095 0.000 2.148 34 E HA 0.092 4.442 4.350 -0.000 0.000 0.308 34 E C -1.146 175.448 176.600 -0.009 0.000 1.278 34 E CA -0.137 56.298 56.400 0.059 0.000 1.368 34 E CB -0.174 29.594 29.700 0.113 0.000 1.229 34 E HN 0.245 nan 8.360 nan 0.000 0.494 35 D N 0.894 121.251 120.400 -0.071 0.000 2.599 35 D HA 0.207 4.847 4.640 -0.000 0.000 0.252 35 D C -1.087 175.286 176.300 0.121 0.000 1.232 35 D CA -0.801 53.303 54.000 0.172 0.000 0.819 35 D CB 0.567 41.493 40.800 0.212 0.000 1.401 35 D HN 0.024 nan 8.370 nan 0.000 0.429 36 F N 1.184 121.365 119.950 0.386 0.000 2.572 36 F HA 0.268 4.795 4.527 -0.000 0.000 0.370 36 F C 1.443 177.315 175.800 0.119 0.000 1.103 36 F CA 0.427 58.604 58.000 0.295 0.000 1.286 36 F CB 0.753 39.892 39.000 0.231 0.000 1.105 36 F HN 0.196 nan 8.300 nan 0.000 0.583 37 S N 3.079 118.898 115.700 0.198 0.000 2.739 37 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 37 S C -0.601 173.973 174.600 -0.044 0.000 1.115 37 S CA -1.021 57.240 58.200 0.102 0.000 0.985 37 S CB 1.480 64.743 63.200 0.106 0.000 1.133 37 S HN 0.422 nan 8.310 nan 0.000 0.541 38 I N 1.158 121.624 120.570 -0.175 0.000 2.396 38 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 38 I C 1.294 177.051 176.117 -0.600 0.000 0.999 38 I CA -0.358 60.590 61.300 -0.587 0.000 1.310 38 I CB 1.013 38.423 38.000 -0.984 0.000 1.404 38 I HN 0.943 nan 8.210 nan 0.000 0.496 39 H N 4.233 122.920 119.070 -0.638 0.000 2.393 39 H HA 0.398 4.954 4.556 -0.000 0.000 0.307 39 H C 0.635 175.832 175.328 -0.219 0.000 1.038 39 H CA 0.310 56.239 56.048 -0.197 0.000 1.351 39 H CB 1.001 30.670 29.762 -0.156 0.000 1.464 39 H HN 0.681 nan 8.280 nan 0.000 0.575 40 G N 0.358 108.843 108.800 -0.525 0.000 2.559 40 G HA2 0.379 4.339 3.960 -0.000 0.000 0.291 40 G HA3 0.379 4.339 3.960 -0.000 0.000 0.291 40 G C -2.360 172.093 174.900 -0.745 0.000 1.424 40 G CA -0.699 44.153 45.100 -0.415 0.000 0.786 40 G HN 0.202 nan 8.290 nan 0.000 0.485 41 L N 0.854 121.903 121.223 -0.289 0.000 2.353 41 L HA 0.756 5.096 4.340 -0.000 0.000 0.270 41 L C -1.507 175.496 176.870 0.222 0.000 1.003 41 L CA -1.253 53.501 54.840 -0.144 0.000 0.862 41 L CB 0.581 42.462 42.059 -0.297 0.000 1.221 41 L HN 0.507 nan 8.230 nan 0.000 0.430 42 W N 6.011 127.326 121.300 0.025 0.000 2.361 42 W HA 0.478 5.138 4.660 -0.000 0.000 0.314 42 W C -2.398 173.987 176.519 -0.223 0.000 1.041 42 W CA -3.272 53.962 57.345 -0.185 0.000 1.241 42 W CB 0.776 29.919 29.460 -0.528 0.000 1.279 42 W HN 0.397 nan 8.180 nan 0.000 0.436 43 P HA 0.040 nan 4.420 nan 0.000 0.268 43 P C -0.131 176.731 177.300 -0.729 0.000 1.205 43 P CA 0.605 63.013 63.100 -1.153 0.000 0.771 43 P CB 0.691 31.398 31.700 -1.654 0.000 0.858 44 N N 0.918 119.119 118.700 -0.831 0.000 2.610 44 N HA 0.427 5.167 4.740 -0.000 0.000 0.264 44 N C -1.669 173.423 175.510 -0.696 0.000 1.348 44 N CA -0.645 51.949 53.050 -0.761 0.000 0.819 44 N CB 1.106 38.953 38.487 -1.067 0.000 1.521 44 N HN 0.247 nan 8.380 nan 0.000 0.497 45 Y N 0.262 120.448 120.300 -0.190 0.000 2.457 45 Y HA 0.294 4.844 4.550 -0.000 0.000 0.333 45 Y C 1.060 177.025 175.900 0.108 0.000 1.119 45 Y CA -0.681 57.399 58.100 -0.033 0.000 1.143 45 Y CB 1.740 40.222 38.460 0.036 0.000 1.230 45 Y HN 0.540 nan 8.280 nan 0.000 0.469 46 E N 0.771 121.201 120.200 0.383 0.000 2.338 46 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 46 E C 0.770 177.520 176.600 0.251 0.000 1.007 46 E CA 0.847 57.465 56.400 0.363 0.000 0.849 46 E CB -0.096 29.741 29.700 0.228 0.000 0.774 46 E HN 0.630 nan 8.360 nan 0.000 0.506 47 N N -0.187 118.647 118.700 0.223 0.000 2.383 47 N HA 0.009 4.749 4.740 -0.000 0.000 0.192 47 N C 1.128 176.757 175.510 0.198 0.000 1.141 47 N CA 0.819 53.961 53.050 0.153 0.000 0.851 47 N CB 0.546 39.077 38.487 0.073 0.000 0.976 47 N HN 0.141 nan 8.380 nan 0.000 0.465 48 G N -0.856 108.131 108.800 0.311 0.000 2.217 48 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 48 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 48 G C 0.046 175.256 174.900 0.517 0.000 0.990 48 G CA 0.437 45.792 45.100 0.424 0.000 0.627 48 G HN 0.514 nan 8.290 nan 0.000 0.522 49 K N -0.898 119.718 120.400 0.361 0.000 2.240 49 K HA 0.694 5.014 4.320 -0.000 0.000 0.237 49 K C -0.110 176.684 176.600 0.324 0.000 1.027 49 K CA -0.285 56.119 56.287 0.196 0.000 0.937 49 K CB 0.914 33.464 32.500 0.083 0.000 1.171 49 K HN 0.568 nan 8.250 nan 0.000 0.479 50 W N -0.440 120.859 121.300 -0.002 0.000 3.146 50 W HA 0.441 5.101 4.660 0.000 0.000 0.319 50 W C -3.036 173.268 176.519 -0.358 0.000 1.258 50 W CA -1.920 55.161 57.345 -0.439 0.000 1.189 50 W CB -0.291 28.988 29.460 -0.303 0.000 1.412 50 W HN 0.274 nan 8.180 nan 0.000 0.567 51 P HA 0.393 nan 4.420 nan 0.000 0.282 51 P C -1.486 175.802 177.300 -0.019 0.000 1.259 51 P CA -0.257 62.755 63.100 -0.147 0.000 0.826 51 P CB 2.218 33.808 31.700 -0.183 0.000 1.064 52 Q N -0.339 119.420 119.800 -0.068 0.000 2.527 52 Q HA 0.358 4.697 4.340 -0.000 0.000 0.280 52 Q C -1.069 174.834 176.000 -0.162 0.000 0.977 52 Q CA -1.005 54.724 55.803 -0.123 0.000 0.837 52 Q CB 0.748 29.459 28.738 -0.045 0.000 1.454 52 Q HN 0.425 nan 8.270 nan 0.000 0.387 53 N N 0.079 118.640 118.700 -0.231 0.000 2.738 53 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 53 N C -0.120 175.297 175.510 -0.154 0.000 1.047 53 N CA 0.504 53.441 53.050 -0.188 0.000 0.707 53 N CB -1.556 36.856 38.487 -0.124 0.000 0.937 53 N HN 0.705 nan 8.380 nan 0.000 0.545 54 c N -0.372 118.115 118.600 -0.188 0.000 2.491 54 c HA 0.013 4.583 4.570 -0.000 0.000 0.277 54 c C 1.093 175.113 174.090 -0.116 0.000 1.455 54 c CA 0.225 56.471 56.329 -0.139 0.000 1.758 54 c CB -0.735 41.685 42.510 -0.150 0.000 1.745 54 c HN 0.542 nan 8.230 nan 0.000 0.558 55 D N -0.379 119.940 120.400 -0.136 0.000 2.584 55 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 55 D C 0.573 176.835 176.300 -0.063 0.000 1.302 55 D CA -0.224 53.728 54.000 -0.081 0.000 0.884 55 D CB 0.043 40.800 40.800 -0.072 0.000 1.456 55 D HN 0.205 nan 8.370 nan 0.000 0.528 56 R N 0.601 121.075 120.500 -0.043 0.000 2.369 56 R HA 0.006 4.346 4.340 -0.000 0.000 0.200 56 R C 0.953 177.260 176.300 0.013 0.000 1.046 56 R CA 0.849 56.938 56.100 -0.019 0.000 1.057 56 R CB 0.475 30.765 30.300 -0.016 0.000 0.888 56 R HN 0.410 nan 8.270 nan 0.000 0.474 57 E N -0.830 119.384 120.200 0.022 0.000 2.413 57 E HA 0.026 4.376 4.350 -0.000 0.000 0.203 57 E C 0.128 176.774 176.600 0.078 0.000 0.957 57 E CA -0.030 56.397 56.400 0.044 0.000 0.950 57 E CB 0.690 30.412 29.700 0.036 0.000 0.957 57 E HN -0.061 nan 8.360 nan 0.000 0.497 58 S N 2.252 118.012 115.700 0.100 0.000 3.072 58 S HA 0.096 4.566 4.470 -0.000 0.000 0.306 58 S C 0.194 174.975 174.600 0.301 0.000 1.207 58 S CA -0.598 57.721 58.200 0.197 0.000 1.008 58 S CB -0.338 63.011 63.200 0.247 0.000 1.390 58 S HN 0.224 nan 8.310 nan 0.000 0.523 59 S N 4.452 120.283 115.700 0.219 0.000 2.600 59 S HA 0.382 4.851 4.470 -0.000 0.000 0.265 59 S C 0.072 174.805 174.600 0.223 0.000 1.325 59 S CA -0.899 57.434 58.200 0.222 0.000 1.002 59 S CB 0.456 63.732 63.200 0.127 0.000 0.921 59 S HN 0.658 nan 8.310 nan 0.000 0.554 60 L N 1.661 122.994 121.223 0.183 0.000 2.418 60 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 60 L C -0.349 176.479 176.870 -0.070 0.000 1.135 60 L CA 0.290 55.122 54.840 -0.013 0.000 0.870 60 L CB 0.066 42.165 42.059 0.066 0.000 1.154 60 L HN 0.800 nan 8.230 nan 0.000 0.462 61 D N 3.556 123.858 120.400 -0.164 0.000 2.456 61 D HA 0.121 4.761 4.640 -0.000 0.000 0.219 61 D C 0.803 177.014 176.300 -0.149 0.000 1.126 61 D CA -0.062 53.868 54.000 -0.117 0.000 0.890 61 D CB 0.726 41.464 40.800 -0.103 0.000 1.025 61 D HN 0.691 nan 8.370 nan 0.000 0.511 62 E N 1.098 121.232 120.200 -0.109 0.000 2.267 62 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 62 E C 1.742 178.276 176.600 -0.110 0.000 0.998 62 E CA 1.006 57.336 56.400 -0.117 0.000 0.830 62 E CB 0.135 29.802 29.700 -0.056 0.000 0.751 62 E HN 0.571 nan 8.360 nan 0.000 0.491 63 S N 0.853 116.502 115.700 -0.085 0.000 2.423 63 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 63 S C 1.705 176.255 174.600 -0.084 0.000 1.014 63 S CA 0.809 58.967 58.200 -0.070 0.000 0.965 63 S CB -0.103 63.068 63.200 -0.049 0.000 0.785 63 S HN 0.241 nan 8.310 nan 0.000 0.495 64 E N 1.153 121.289 120.200 -0.107 0.000 2.347 64 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 64 E C 1.452 177.978 176.600 -0.123 0.000 1.008 64 E CA 1.155 57.490 56.400 -0.108 0.000 0.852 64 E CB -0.213 29.411 29.700 -0.127 0.000 0.783 64 E HN 0.916 nan 8.360 nan 0.000 0.505 65 I N -3.597 116.872 120.570 -0.169 0.000 3.817 65 I HA 0.301 4.471 4.170 -0.000 0.000 0.325 65 I C 1.154 177.160 176.117 -0.184 0.000 1.550 65 I CA -0.295 60.882 61.300 -0.204 0.000 1.100 65 I CB 0.843 38.624 38.000 -0.364 0.000 1.216 65 I HN -0.216 nan 8.210 nan 0.000 0.481 66 S N 2.851 118.475 115.700 -0.127 0.000 2.380 66 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 66 S C 1.628 176.177 174.600 -0.085 0.000 1.050 66 S CA 2.580 60.725 58.200 -0.093 0.000 1.100 66 S CB -0.475 62.687 63.200 -0.063 0.000 0.984 66 S HN 0.810 nan 8.310 nan 0.000 0.434 67 D N 0.978 121.333 120.400 -0.076 0.000 2.378 67 D HA -0.047 4.593 4.640 -0.000 0.000 0.227 67 D C 1.260 177.515 176.300 -0.075 0.000 1.012 67 D CA 0.460 54.423 54.000 -0.062 0.000 0.905 67 D CB -0.287 40.484 40.800 -0.048 0.000 0.895 67 D HN 0.401 nan 8.370 nan 0.000 0.532 68 L N -0.315 120.838 121.223 -0.116 0.000 2.638 68 L HA 0.104 4.444 4.340 -0.000 0.000 0.232 68 L C 2.099 178.850 176.870 -0.198 0.000 1.099 68 L CA -0.298 54.457 54.840 -0.142 0.000 0.883 68 L CB 0.162 42.119 42.059 -0.170 0.000 1.136 68 L HN -0.121 nan 8.230 nan 0.000 0.492 69 I N 0.808 121.262 120.570 -0.193 0.000 2.151 69 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 69 I C 2.821 178.907 176.117 -0.052 0.000 1.080 69 I CA 2.123 63.316 61.300 -0.179 0.000 1.339 69 I CB -1.230 36.739 38.000 -0.052 0.000 1.039 69 I HN 0.355 nan 8.210 nan 0.000 0.409 70 S N -0.171 115.521 115.700 -0.013 0.000 2.382 70 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 70 S C 1.973 176.596 174.600 0.039 0.000 1.027 70 S CA 1.786 60.005 58.200 0.031 0.000 0.991 70 S CB -1.035 62.175 63.200 0.018 0.000 0.823 70 S HN 0.439 nan 8.310 nan 0.000 0.469 71 T N 2.455 117.010 114.554 0.002 0.000 2.777 71 T HA 0.123 4.473 4.350 -0.000 0.000 0.266 71 T C 1.832 176.567 174.700 0.058 0.000 1.040 71 T CA 1.563 63.677 62.100 0.024 0.000 1.141 71 T CB -0.401 68.468 68.868 0.000 0.000 0.868 71 T HN 0.390 nan 8.240 nan 0.000 0.444 72 M N 0.886 120.468 119.600 -0.030 0.000 2.229 72 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 72 M C 2.200 178.710 176.300 0.349 0.000 1.063 72 M CA 1.353 56.641 55.300 -0.021 0.000 1.114 72 M CB -0.403 31.753 32.600 -0.740 0.000 1.387 72 M HN 0.270 nan 8.290 nan 0.000 0.420 73 E N 0.150 120.568 120.200 0.362 0.000 2.204 73 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 73 E C 1.839 178.624 176.600 0.307 0.000 0.990 73 E CA 0.699 57.375 56.400 0.460 0.000 0.821 73 E CB 0.081 29.963 29.700 0.303 0.000 0.750 73 E HN 0.341 nan 8.360 nan 0.000 0.477 74 K N 0.121 120.659 120.400 0.229 0.000 2.244 74 K HA 0.098 4.418 4.320 -0.000 0.000 0.200 74 K C 1.350 178.070 176.600 0.200 0.000 1.052 74 K CA 0.447 56.836 56.287 0.170 0.000 0.980 74 K CB 0.188 32.754 32.500 0.109 0.000 0.838 74 K HN 0.035 nan 8.250 nan 0.000 0.481 75 N N -1.038 117.805 118.700 0.239 0.000 2.325 75 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 75 N C 0.036 175.757 175.510 0.351 0.000 1.088 75 N CA 0.309 53.505 53.050 0.242 0.000 0.879 75 N CB 0.515 39.118 38.487 0.192 0.000 0.983 75 N HN 0.170 nan 8.380 nan 0.000 0.471 76 W N 3.546 125.019 121.300 0.288 0.000 1.259 76 W HA 0.350 5.009 4.660 -0.000 0.000 0.299 76 W C -2.878 174.020 176.519 0.632 0.000 0.843 76 W CA -2.093 55.515 57.345 0.438 0.000 2.171 76 W CB 0.357 30.073 29.460 0.427 0.000 1.945 76 W HN -0.138 nan 8.180 nan 0.000 0.493 77 P HA 0.079 nan 4.420 nan 0.000 0.272 77 P C -0.089 177.425 177.300 0.355 0.000 1.230 77 P CA 0.293 63.654 63.100 0.436 0.000 0.788 77 P CB 1.842 33.695 31.700 0.255 0.000 0.949 78 S N 1.267 117.027 115.700 0.100 0.000 2.462 78 S HA 0.338 4.808 4.470 -0.000 0.000 0.294 78 S C 0.786 175.279 174.600 -0.177 0.000 1.144 78 S CA -0.771 57.303 58.200 -0.210 0.000 1.088 78 S CB -0.344 62.700 63.200 -0.259 0.000 1.009 78 S HN 0.346 nan 8.310 nan 0.000 0.484 79 L N 3.629 124.674 121.223 -0.297 0.000 2.728 79 L HA 0.408 4.748 4.340 -0.000 0.000 0.238 79 L C 1.165 178.037 176.870 0.003 0.000 1.143 79 L CA -0.328 54.449 54.840 -0.106 0.000 0.937 79 L CB -0.283 41.714 42.059 -0.105 0.000 1.225 79 L HN 0.685 nan 8.230 nan 0.000 0.507 80 A N -0.255 122.498 122.820 -0.112 0.000 2.346 80 A HA 0.395 4.715 4.320 -0.000 0.000 0.252 80 A C -0.156 177.408 177.584 -0.034 0.000 1.089 80 A CA -0.174 51.849 52.037 -0.023 0.000 0.797 80 A CB 0.331 19.267 19.000 -0.107 0.000 1.047 80 A HN 0.286 nan 8.150 nan 0.000 0.494 81 c N 1.627 120.213 118.600 -0.023 0.000 2.435 81 c HA 0.704 5.273 4.570 -0.000 0.000 0.333 81 c C -1.428 172.640 174.090 -0.036 0.000 1.202 81 c CA -0.677 55.630 56.329 -0.036 0.000 1.830 81 c CB 0.614 43.101 42.510 -0.038 0.000 2.326 81 c HN 0.891 nan 8.230 nan 0.000 0.507 82 P HA 0.227 nan 4.420 nan 0.000 0.274 82 P C -0.562 176.713 177.300 -0.041 0.000 1.256 82 P CA -0.108 62.971 63.100 -0.036 0.000 0.795 82 P CB 0.434 32.117 31.700 -0.030 0.000 1.038 83 S N 0.254 115.933 115.700 -0.035 0.000 2.546 83 S HA 0.271 4.741 4.470 -0.000 0.000 0.290 83 S C 0.691 175.267 174.600 -0.040 0.000 1.290 83 S CA -0.209 57.973 58.200 -0.030 0.000 1.069 83 S CB -0.315 62.880 63.200 -0.009 0.000 0.846 83 S HN 0.698 nan 8.310 nan 0.000 0.495 84 S N 0.849 116.513 115.700 -0.058 0.000 2.740 84 S HA 0.510 4.980 4.470 -0.000 0.000 0.300 84 S C -0.051 174.488 174.600 -0.101 0.000 1.147 84 S CA -0.790 57.361 58.200 -0.081 0.000 0.871 84 S CB 1.189 64.324 63.200 -0.109 0.000 1.173 84 S HN 0.586 nan 8.310 nan 0.000 0.510 85 D N -1.126 119.196 120.400 -0.131 0.000 2.340 85 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 85 D C 1.444 177.521 176.300 -0.373 0.000 1.039 85 D CA 0.734 54.648 54.000 -0.145 0.000 0.866 85 D CB -0.493 40.259 40.800 -0.081 0.000 0.913 85 D HN 1.288 nan 8.370 nan 0.000 0.523 86 G N -0.308 108.182 108.800 -0.516 0.000 2.241 86 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.244 86 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.244 86 G C 1.226 175.234 174.900 -1.487 0.000 0.998 86 G CA 0.228 44.701 45.100 -1.045 0.000 0.621 86 G HN 0.305 nan 8.290 nan 0.000 0.519 87 V N 1.838 121.225 119.914 -0.877 0.000 2.324 87 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 87 V C 2.820 178.820 176.094 -0.157 0.000 1.060 87 V CA 2.968 65.064 62.300 -0.340 0.000 1.042 87 V CB -0.522 31.256 31.823 -0.074 0.000 0.650 87 V HN 0.611 nan 8.190 nan 0.000 0.450 88 R N -0.769 119.650 120.500 -0.135 0.000 2.081 88 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 88 R C 2.313 178.689 176.300 0.128 0.000 1.131 88 R CA 1.981 58.087 56.100 0.011 0.000 0.960 88 R CB -0.412 29.886 30.300 -0.004 0.000 0.856 88 R HN 0.447 nan 8.270 nan 0.000 0.436 89 F N 0.593 120.431 119.950 -0.187 0.000 2.146 89 F HA -0.171 4.356 4.527 0.000 0.000 0.298 89 F C 1.678 177.546 175.800 0.114 0.000 1.096 89 F CA 0.926 58.894 58.000 -0.054 0.000 1.275 89 F CB -0.535 38.347 39.000 -0.198 0.000 1.008 89 F HN 0.091 nan 8.300 nan 0.000 0.480 90 W N -0.266 121.006 121.300 -0.048 0.000 2.388 90 W HA -0.063 4.597 4.660 -0.000 0.000 0.294 90 W C 2.908 179.505 176.519 0.131 0.000 1.212 90 W CA 1.177 58.402 57.345 -0.201 0.000 1.271 90 W CB -1.888 27.331 29.460 -0.401 0.000 1.126 90 W HN 0.111 nan 8.180 nan 0.000 0.535 91 S N -0.471 115.435 115.700 0.342 0.000 2.368 91 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 91 S C 1.855 176.674 174.600 0.365 0.000 1.030 91 S CA 2.007 60.416 58.200 0.349 0.000 0.999 91 S CB -0.493 62.848 63.200 0.234 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 H N 1.189 120.406 119.070 0.245 0.000 2.321 92 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 92 H C 2.123 177.589 175.328 0.230 0.000 1.087 92 H CA 2.206 58.386 56.048 0.220 0.000 1.319 92 H CB -0.302 29.625 29.762 0.275 0.000 1.379 92 H HN 0.332 nan 8.280 nan 0.000 0.501 93 E N 0.036 120.334 120.200 0.163 0.000 2.106 93 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 93 E C 2.262 178.992 176.600 0.216 0.000 0.984 93 E CA 0.821 57.364 56.400 0.238 0.000 0.806 93 E CB -0.671 29.320 29.700 0.484 0.000 0.750 93 E HN 0.704 nan 8.360 nan 0.000 0.458 94 W N 1.616 122.994 121.300 0.130 0.000 2.378 94 W HA -0.163 4.497 4.660 -0.000 0.000 0.313 94 W C 1.751 178.203 176.519 -0.112 0.000 1.197 94 W CA 0.943 58.276 57.345 -0.021 0.000 1.304 94 W CB -0.366 29.226 29.460 0.220 0.000 1.148 94 W HN 0.005 nan 8.180 nan 0.000 0.494 95 L N 0.911 121.976 121.223 -0.263 0.000 2.017 95 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 95 L C 2.737 179.349 176.870 -0.431 0.000 1.073 95 L CA 1.890 56.502 54.840 -0.381 0.000 0.745 95 L CB -1.019 40.998 42.059 -0.070 0.000 0.894 95 L HN -0.080 nan 8.230 nan 0.000 0.432 96 K N -1.311 118.837 120.400 -0.419 0.000 2.062 96 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 96 K C 2.017 178.202 176.600 -0.691 0.000 1.051 96 K CA 1.199 57.141 56.287 -0.574 0.000 0.941 96 K CB 0.152 32.171 32.500 -0.801 0.000 0.719 96 K HN 0.407 nan 8.250 nan 0.000 0.440 97 H N -2.306 116.576 119.070 -0.313 0.000 2.408 97 H HA 0.147 4.703 4.556 -0.000 0.000 0.271 97 H C 1.998 177.045 175.328 -0.467 0.000 0.957 97 H CA 0.779 56.673 56.048 -0.256 0.000 1.170 97 H CB -0.197 29.590 29.762 0.043 0.000 1.458 97 H HN 0.317 nan 8.280 nan 0.000 0.491 98 G N 1.348 109.713 108.800 -0.724 0.000 2.469 98 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 98 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 98 G C 1.849 175.962 174.900 -1.310 0.000 1.150 98 G CA 2.141 46.333 45.100 -1.514 0.000 0.763 98 G HN 0.520 nan 8.290 nan 0.000 0.561 99 T N -2.297 111.437 114.554 -1.366 0.000 2.977 99 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 99 T C 1.935 176.367 174.700 -0.448 0.000 1.105 99 T CA 1.367 62.919 62.100 -0.913 0.000 1.116 99 T CB -0.585 67.871 68.868 -0.687 0.000 0.878 99 T HN 0.236 nan 8.240 nan 0.000 0.509 100 c N 2.044 120.400 118.600 -0.406 0.000 2.906 100 c HA 0.367 4.937 4.570 -0.000 0.000 0.274 100 c C 2.850 176.786 174.090 -0.256 0.000 1.257 100 c CA -0.018 56.148 56.329 -0.272 0.000 1.695 100 c CB -1.134 41.193 42.510 -0.304 0.000 1.958 100 c HN 0.783 nan 8.230 nan 0.000 0.619 101 S N 0.678 116.279 115.700 -0.164 0.000 2.558 101 S HA 0.331 4.801 4.470 -0.000 0.000 0.217 101 S C 1.485 176.323 174.600 0.396 0.000 0.975 101 S CA 0.990 59.263 58.200 0.122 0.000 0.912 101 S CB -0.263 63.193 63.200 0.427 0.000 0.776 101 S HN 1.185 nan 8.310 nan 0.000 0.526 102 A N -0.114 122.849 122.820 0.238 0.000 3.172 102 A HA -0.139 4.181 4.320 -0.000 0.000 0.263 102 A C 0.220 177.949 177.584 0.243 0.000 1.215 102 A CA 1.236 53.411 52.037 0.231 0.000 1.065 102 A CB -2.490 16.664 19.000 0.256 0.000 1.148 102 A HN 0.593 nan 8.150 nan 0.000 0.904 103 L N -0.582 120.818 121.223 0.295 0.000 2.334 103 L HA 0.672 5.012 4.340 -0.000 0.000 0.272 103 L C 1.263 178.338 176.870 0.341 0.000 1.020 103 L CA -0.446 54.579 54.840 0.309 0.000 0.812 103 L CB 1.508 43.796 42.059 0.381 0.000 1.264 103 L HN 0.418 nan 8.230 nan 0.000 0.439 104 G N -0.148 108.809 108.800 0.263 0.000 2.606 104 G HA2 0.052 4.012 3.960 -0.000 0.000 0.252 104 G HA3 0.052 4.012 3.960 -0.000 0.000 0.252 104 G C 0.578 175.607 174.900 0.215 0.000 1.206 104 G CA -0.234 45.003 45.100 0.229 0.000 0.861 104 G HN 0.875 nan 8.290 nan 0.000 0.561 105 E N 0.040 120.202 120.200 -0.063 0.000 2.070 105 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 105 E C 2.321 178.950 176.600 0.048 0.000 1.004 105 E CA 1.239 57.374 56.400 -0.442 0.000 0.805 105 E CB -0.036 29.184 29.700 -0.799 0.000 0.744 105 E HN 0.571 nan 8.360 nan 0.000 0.451 106 R N -0.054 120.464 120.500 0.030 0.000 2.073 106 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 106 R C 2.303 178.678 176.300 0.125 0.000 1.134 106 R CA 1.390 57.534 56.100 0.074 0.000 0.952 106 R CB -0.342 29.963 30.300 0.008 0.000 0.850 106 R HN 0.211 nan 8.270 nan 0.000 0.433 107 A N 0.015 122.905 122.820 0.116 0.000 1.940 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 107 A C 2.003 179.663 177.584 0.125 0.000 1.176 107 A CA 1.437 53.534 52.037 0.101 0.000 0.631 107 A CB -0.869 18.198 19.000 0.112 0.000 0.814 107 A HN 0.632 nan 8.150 nan 0.000 0.446 108 Y N -0.617 119.727 120.300 0.073 0.000 2.114 108 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 108 Y C 1.939 177.789 175.900 -0.083 0.000 1.143 108 Y CA 2.025 60.130 58.100 0.009 0.000 1.135 108 Y CB -0.542 37.979 38.460 0.102 0.000 0.980 108 Y HN 0.281 nan 8.280 nan 0.000 0.499 109 F N 0.394 120.415 119.950 0.118 0.000 2.259 109 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 109 F C 2.479 178.252 175.800 -0.045 0.000 1.088 109 F CA 1.565 59.577 58.000 0.019 0.000 1.358 109 F CB -0.518 38.455 39.000 -0.045 0.000 1.040 109 F HN 0.098 nan 8.300 nan 0.000 0.505 110 Q N 0.092 119.943 119.800 0.084 0.000 2.084 110 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 110 Q C 2.575 178.493 176.000 -0.137 0.000 0.978 110 Q CA 1.317 57.105 55.803 -0.024 0.000 0.844 110 Q CB -0.463 28.251 28.738 -0.040 0.000 0.898 110 Q HN 0.448 nan 8.270 nan 0.000 0.426 111 A N 1.382 124.097 122.820 -0.176 0.000 1.883 111 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 111 A C 2.336 179.732 177.584 -0.313 0.000 1.186 111 A CA 1.838 53.702 52.037 -0.288 0.000 0.624 111 A CB -0.963 17.904 19.000 -0.222 0.000 0.822 111 A HN 0.417 nan 8.150 nan 0.000 0.444 112 A N -0.323 122.327 122.820 -0.284 0.000 1.883 112 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 112 A C 2.209 179.711 177.584 -0.136 0.000 1.186 112 A CA 1.634 53.521 52.037 -0.250 0.000 0.624 112 A CB -0.703 18.211 19.000 -0.143 0.000 0.822 112 A HN 0.491 nan 8.150 nan 0.000 0.444 113 L N -0.543 120.655 121.223 -0.042 0.000 2.046 113 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 113 L C 2.163 178.973 176.870 -0.101 0.000 1.077 113 L CA 1.521 56.358 54.840 -0.004 0.000 0.747 113 L CB -0.734 41.336 42.059 0.019 0.000 0.896 113 L HN 0.324 nan 8.230 nan 0.000 0.432 114 D N -0.124 120.124 120.400 -0.254 0.000 2.117 114 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 114 D C 2.126 178.155 176.300 -0.450 0.000 0.987 114 D CA 1.472 55.243 54.000 -0.383 0.000 0.829 114 D CB -0.221 40.237 40.800 -0.570 0.000 0.961 114 D HN 0.264 nan 8.370 nan 0.000 0.460 115 F N 0.674 120.349 119.950 -0.458 0.000 2.259 115 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 115 F C 2.562 178.321 175.800 -0.068 0.000 1.088 115 F CA 0.366 58.040 58.000 -0.544 0.000 1.358 115 F CB 0.005 38.177 39.000 -1.380 0.000 1.040 115 F HN -0.167 nan 8.300 nan 0.000 0.505 116 R N 1.066 121.683 120.500 0.196 0.000 2.073 116 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 116 R C 2.225 178.668 176.300 0.238 0.000 1.134 116 R CA 1.784 58.143 56.100 0.431 0.000 0.952 116 R CB -0.211 30.287 30.300 0.330 0.000 0.850 116 R HN 0.150 nan 8.270 nan 0.000 0.433 117 K N 0.620 121.094 120.400 0.124 0.000 2.057 117 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 117 K C 1.948 178.604 176.600 0.094 0.000 1.050 117 K CA 1.616 57.952 56.287 0.082 0.000 0.935 117 K CB 0.119 32.630 32.500 0.020 0.000 0.715 117 K HN 0.088 nan 8.250 nan 0.000 0.439 118 K N 0.158 120.625 120.400 0.111 0.000 2.026 118 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 118 K C 2.230 178.968 176.600 0.229 0.000 1.048 118 K CA 1.756 58.151 56.287 0.180 0.000 0.929 118 K CB -0.201 32.450 32.500 0.253 0.000 0.713 118 K HN 0.293 nan 8.250 nan 0.000 0.439 119 S N 1.156 117.033 115.700 0.294 0.000 2.419 119 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 119 S C 0.877 175.475 174.600 -0.003 0.000 1.016 119 S CA 0.942 59.175 58.200 0.055 0.000 0.974 119 S CB -0.532 62.706 63.200 0.063 0.000 0.786 119 S HN 0.377 nan 8.310 nan 0.000 0.492 120 N N 1.122 119.857 118.700 0.058 0.000 2.700 120 N HA -0.157 4.583 4.740 -0.000 0.000 0.265 120 N C 0.395 175.893 175.510 -0.020 0.000 0.975 120 N CA 0.649 53.723 53.050 0.041 0.000 0.800 120 N CB -1.672 36.841 38.487 0.042 0.000 0.908 120 N HN 0.614 nan 8.380 nan 0.000 0.551 121 L N -0.350 120.814 121.223 -0.098 0.000 1.970 121 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 121 L C 2.266 179.074 176.870 -0.104 0.000 1.071 121 L CA 1.417 56.085 54.840 -0.286 0.000 0.751 121 L CB -0.532 41.035 42.059 -0.820 0.000 0.889 121 L HN 0.435 nan 8.230 nan 0.000 0.432 122 L N -0.051 121.287 121.223 0.192 0.000 2.013 122 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 122 L C 2.668 179.644 176.870 0.176 0.000 1.073 122 L CA 1.874 56.929 54.840 0.360 0.000 0.753 122 L CB -0.660 41.676 42.059 0.462 0.000 0.890 122 L HN 0.226 nan 8.230 nan 0.000 0.432 123 E N -0.347 119.923 120.200 0.116 0.000 2.072 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 123 E C 2.038 178.654 176.600 0.027 0.000 0.985 123 E CA 1.090 57.533 56.400 0.071 0.000 0.801 123 E CB -0.529 29.207 29.700 0.059 0.000 0.750 123 E HN 0.597 nan 8.360 nan 0.000 0.452 124 N N 0.886 119.580 118.700 -0.011 0.000 2.149 124 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 124 N C 2.116 177.588 175.510 -0.063 0.000 1.019 124 N CA 0.710 53.730 53.050 -0.050 0.000 0.857 124 N CB -0.252 38.179 38.487 -0.094 0.000 0.997 124 N HN 0.185 nan 8.380 nan 0.000 0.426 125 L N 1.151 122.332 121.223 -0.071 0.000 2.056 125 L HA -0.097 4.242 4.340 -0.000 0.000 0.207 125 L C 2.273 179.126 176.870 -0.029 0.000 1.078 125 L CA 1.063 55.843 54.840 -0.100 0.000 0.749 125 L CB -0.234 41.741 42.059 -0.141 0.000 0.901 125 L HN 0.080 nan 8.230 nan 0.000 0.433 126 K N -0.028 120.391 120.400 0.032 0.000 2.063 126 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 126 K C 1.723 178.341 176.600 0.030 0.000 1.048 126 K CA 1.309 57.626 56.287 0.051 0.000 0.928 126 K CB -0.227 32.315 32.500 0.071 0.000 0.713 126 K HN 0.246 nan 8.250 nan 0.000 0.442 127 N N 0.447 119.155 118.700 0.014 0.000 2.519 127 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 127 N C 0.695 176.207 175.510 0.004 0.000 1.062 127 N CA 0.841 53.895 53.050 0.008 0.000 0.910 127 N CB 0.129 38.615 38.487 -0.002 0.000 0.958 127 N HN 0.172 nan 8.380 nan 0.000 0.445 128 A N -0.088 122.730 122.820 -0.004 0.000 2.594 128 A HA 0.211 4.531 4.320 -0.000 0.000 0.287 128 A C 0.158 177.759 177.584 0.030 0.000 1.227 128 A CA -0.345 51.691 52.037 -0.002 0.000 0.952 128 A CB -0.094 18.885 19.000 -0.036 0.000 1.161 128 A HN 0.184 nan 8.150 nan 0.000 0.524 129 E N -0.567 119.663 120.200 0.050 0.000 2.440 129 E HA -0.197 4.152 4.350 -0.000 0.000 0.246 129 E C -0.690 176.005 176.600 0.158 0.000 1.165 129 E CA 0.711 57.172 56.400 0.102 0.000 0.726 129 E CB -1.340 28.428 29.700 0.113 0.000 1.271 129 E HN 0.723 nan 8.360 nan 0.000 0.397 130 I N 1.604 122.194 120.570 0.033 0.000 2.388 130 I HA 0.172 4.342 4.170 -0.000 0.000 0.281 130 I C 0.536 176.629 176.117 -0.040 0.000 1.046 130 I CA -0.271 60.904 61.300 -0.209 0.000 1.187 130 I CB 1.009 38.756 38.000 -0.422 0.000 1.351 130 I HN -0.007 nan 8.210 nan 0.000 0.472 131 T N 2.941 117.561 114.554 0.110 0.000 2.907 131 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 131 T C -2.832 171.878 174.700 0.017 0.000 1.043 131 T CA -2.619 59.548 62.100 0.112 0.000 1.003 131 T CB 2.006 70.931 68.868 0.095 0.000 1.084 131 T HN 0.019 nan 8.240 nan 0.000 0.483 132 P HA 0.267 nan 4.420 nan 0.000 0.264 132 P C -0.401 176.849 177.300 -0.083 0.000 1.183 132 P CA -0.019 62.779 63.100 -0.502 0.000 0.763 132 P CB 0.232 31.646 31.700 -0.477 0.000 0.807 133 R N 0.526 121.032 120.500 0.010 0.000 2.825 133 R HA 0.307 4.647 4.340 -0.000 0.000 0.274 133 R C -1.339 174.993 176.300 0.054 0.000 1.026 133 R CA -0.952 55.163 56.100 0.025 0.000 0.867 133 R CB 0.689 30.982 30.300 -0.012 0.000 1.268 133 R HN 0.255 nan 8.270 nan 0.000 0.491 134 N N -0.052 118.661 118.700 0.022 0.000 2.482 134 N HA 0.445 5.185 4.740 -0.000 0.000 0.260 134 N C 0.010 175.545 175.510 0.041 0.000 1.236 134 N CA 0.787 53.859 53.050 0.037 0.000 0.938 134 N CB 0.903 39.401 38.487 0.019 0.000 1.128 134 N HN 0.847 nan 8.380 nan 0.000 0.448 135 G N 0.742 109.579 108.800 0.061 0.000 2.712 135 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 135 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 135 G C -0.829 174.136 174.900 0.107 0.000 1.321 135 G CA -0.810 44.330 45.100 0.067 0.000 0.813 135 G HN 0.642 nan 8.290 nan 0.000 0.599 136 E N 0.409 120.666 120.200 0.095 0.000 1.842 136 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 136 E C 0.818 177.456 176.600 0.063 0.000 1.171 136 E CA -0.150 56.314 56.400 0.106 0.000 1.127 136 E CB 0.278 30.037 29.700 0.097 0.000 1.100 136 E HN 0.619 nan 8.360 nan 0.000 0.456 137 H N 1.159 120.179 119.070 -0.084 0.000 2.563 137 H HA 0.075 4.631 4.556 -0.000 0.000 0.264 137 H C -0.592 174.451 175.328 -0.474 0.000 0.957 137 H CA 0.543 56.396 56.048 -0.324 0.000 1.173 137 H CB 0.348 29.798 29.762 -0.521 0.000 1.420 137 H HN 0.307 nan 8.280 nan 0.000 0.551 138 Y N -0.071 120.239 120.300 0.017 0.000 2.468 138 Y HA 0.291 4.841 4.550 -0.000 0.000 0.342 138 Y C 0.464 176.326 175.900 -0.064 0.000 1.021 138 Y CA -1.074 57.000 58.100 -0.043 0.000 1.079 138 Y CB 1.381 39.844 38.460 0.005 0.000 1.226 138 Y HN -0.015 nan 8.280 nan 0.000 0.460 139 T N -0.165 114.436 114.554 0.079 0.000 2.907 139 T HA 0.141 4.491 4.350 -0.000 0.000 0.298 139 T C 0.848 175.546 174.700 -0.004 0.000 1.017 139 T CA -0.705 61.401 62.100 0.010 0.000 1.118 139 T CB 1.038 69.895 68.868 -0.017 0.000 0.948 139 T HN 0.680 nan 8.240 nan 0.000 0.531 140 L N 1.330 122.531 121.223 -0.037 0.000 2.046 140 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 140 L C 2.482 179.298 176.870 -0.091 0.000 1.077 140 L CA 1.770 56.565 54.840 -0.076 0.000 0.747 140 L CB -0.975 41.031 42.059 -0.088 0.000 0.896 140 L HN 0.728 nan 8.230 nan 0.000 0.432 141 E N -0.021 120.136 120.200 -0.071 0.000 2.058 141 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 141 E C 2.378 178.935 176.600 -0.072 0.000 0.997 141 E CA 1.614 57.971 56.400 -0.072 0.000 0.801 141 E CB -0.524 29.143 29.700 -0.054 0.000 0.746 141 E HN 0.764 nan 8.360 nan 0.000 0.450 142 S N 0.578 116.245 115.700 -0.055 0.000 2.382 142 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 142 S C 2.234 176.773 174.600 -0.101 0.000 1.027 142 S CA 0.950 59.119 58.200 -0.052 0.000 0.991 142 S CB -0.558 62.640 63.200 -0.003 0.000 0.823 142 S HN 0.187 nan 8.310 nan 0.000 0.469 143 I N 1.790 122.278 120.570 -0.136 0.000 2.202 143 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 143 I C 2.695 178.690 176.117 -0.202 0.000 1.091 143 I CA 1.354 62.523 61.300 -0.219 0.000 1.368 143 I CB -0.280 37.561 38.000 -0.265 0.000 1.058 143 I HN 0.292 nan 8.210 nan 0.000 0.410 144 K N 0.935 121.235 120.400 -0.166 0.000 2.057 144 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 144 K C 2.120 178.644 176.600 -0.127 0.000 1.049 144 K CA 1.322 57.518 56.287 -0.152 0.000 0.931 144 K CB -0.120 32.298 32.500 -0.137 0.000 0.714 144 K HN 0.279 nan 8.250 nan 0.000 0.440 145 K N 0.524 120.859 120.400 -0.107 0.000 2.097 145 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 145 K C 2.280 178.821 176.600 -0.097 0.000 1.050 145 K CA 1.032 57.266 56.287 -0.088 0.000 0.938 145 K CB -0.121 32.338 32.500 -0.069 0.000 0.718 145 K HN 0.110 nan 8.250 nan 0.000 0.442 146 A N 1.560 124.312 122.820 -0.112 0.000 1.940 146 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 146 A C 2.098 179.601 177.584 -0.135 0.000 1.176 146 A CA 1.377 53.344 52.037 -0.116 0.000 0.631 146 A CB -0.562 18.356 19.000 -0.137 0.000 0.814 146 A HN 0.178 nan 8.150 nan 0.000 0.446 147 I N -1.087 119.383 120.570 -0.167 0.000 2.286 147 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 147 I C 2.494 178.521 176.117 -0.151 0.000 1.104 147 I CA 1.204 62.392 61.300 -0.188 0.000 1.397 147 I CB -0.359 37.502 38.000 -0.231 0.000 1.072 147 I HN 0.398 nan 8.210 nan 0.000 0.417 148 E N 0.593 120.719 120.200 -0.122 0.000 2.085 148 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 148 E C 1.979 178.518 176.600 -0.101 0.000 0.994 148 E CA 1.539 57.879 56.400 -0.099 0.000 0.801 148 E CB 0.029 29.683 29.700 -0.077 0.000 0.743 148 E HN 0.332 nan 8.360 nan 0.000 0.453 149 E N 0.014 120.159 120.200 -0.091 0.000 2.049 149 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 149 E C 1.911 178.465 176.600 -0.076 0.000 1.007 149 E CA 1.889 58.243 56.400 -0.076 0.000 0.809 149 E CB -0.627 29.034 29.700 -0.065 0.000 0.749 149 E HN 0.232 nan 8.360 nan 0.000 0.450 150 G N -0.894 107.856 108.800 -0.084 0.000 2.511 150 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 150 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 150 G C 1.437 176.289 174.900 -0.081 0.000 1.133 150 G CA 0.729 45.786 45.100 -0.072 0.000 0.792 150 G HN 0.253 nan 8.290 nan 0.000 0.539 151 V N -0.189 119.651 119.914 -0.123 0.000 3.263 151 V HA 0.359 4.479 4.120 -0.000 0.000 0.248 151 V C 2.169 178.197 176.094 -0.111 0.000 1.145 151 V CA 0.957 63.164 62.300 -0.154 0.000 1.107 151 V CB 0.019 31.658 31.823 -0.307 0.000 0.797 151 V HN 0.622 nan 8.190 nan 0.000 0.467 152 G N 0.297 109.000 108.800 -0.161 0.000 2.159 152 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 152 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 152 G C 0.077 174.633 174.900 -0.572 0.000 0.977 152 G CA 0.363 45.283 45.100 -0.299 0.000 0.652 152 G HN 0.582 nan 8.290 nan 0.000 0.531 153 H N -0.385 118.653 119.070 -0.053 0.000 2.996 153 H HA 0.540 5.096 4.556 0.000 0.000 0.368 153 H C 0.098 175.413 175.328 -0.023 0.000 1.185 153 H CA -0.027 56.010 56.048 -0.018 0.000 1.160 153 H CB 1.637 31.397 29.762 -0.003 0.000 1.820 153 H HN 0.463 nan 8.280 nan 0.000 0.547 154 S N 3.220 119.019 115.700 0.165 0.000 2.545 154 S HA 0.384 4.854 4.470 -0.000 0.000 0.275 154 S C -2.430 172.280 174.600 0.185 0.000 1.299 154 S CA -0.989 57.281 58.200 0.117 0.000 1.048 154 S CB 1.421 64.690 63.200 0.115 0.000 0.938 154 S HN 0.398 nan 8.310 nan 0.000 0.496 155 P HA 0.336 nan 4.420 nan 0.000 0.285 155 P C -1.624 175.749 177.300 0.122 0.000 1.280 155 P CA -0.667 62.509 63.100 0.127 0.000 0.862 155 P CB 0.746 32.429 31.700 -0.029 0.000 1.153 156 Y N 1.555 121.922 120.300 0.111 0.000 2.341 156 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 156 Y C -0.714 175.193 175.900 0.012 0.000 1.014 156 Y CA -0.973 57.107 58.100 -0.033 0.000 1.111 156 Y CB 0.845 39.344 38.460 0.065 0.000 1.194 156 Y HN 0.104 nan 8.280 nan 0.000 0.462 157 I N 5.867 125.940 120.570 -0.828 0.000 2.354 157 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 157 I C -0.287 175.403 176.117 -0.711 0.000 0.989 157 I CA -0.706 60.267 61.300 -0.544 0.000 1.188 157 I CB 1.369 39.163 38.000 -0.343 0.000 1.342 157 I HN 0.712 nan 8.210 nan 0.000 0.457 158 E N 5.258 125.327 120.200 -0.218 0.000 2.156 158 E HA 0.429 4.778 4.350 -0.000 0.000 0.279 158 E C -1.446 175.251 176.600 0.161 0.000 0.965 158 E CA -0.378 56.044 56.400 0.035 0.000 0.789 158 E CB 1.513 31.440 29.700 0.379 0.000 1.098 158 E HN 0.634 nan 8.360 nan 0.000 0.397 159 c N 4.156 122.847 118.600 0.153 0.000 2.493 159 c HA 0.527 5.097 4.570 -0.000 0.000 0.326 159 c C 0.104 174.320 174.090 0.210 0.000 1.200 159 c CA -0.630 55.814 56.329 0.191 0.000 1.739 159 c CB 0.315 42.894 42.510 0.114 0.000 2.300 159 c HN 0.964 nan 8.230 nan 0.000 0.500 160 N N -0.121 118.680 118.700 0.169 0.000 3.201 160 N HA 0.828 5.568 4.740 -0.000 0.000 0.344 160 N C -1.851 173.685 175.510 0.044 0.000 1.465 160 N CA -0.679 52.397 53.050 0.042 0.000 0.731 160 N CB 1.286 39.641 38.487 -0.220 0.000 1.677 160 N HN 0.323 nan 8.380 nan 0.000 0.631 161 V N 0.837 120.731 119.914 -0.034 0.000 2.709 161 V HA 0.248 4.368 4.120 -0.000 0.000 0.308 161 V C -0.955 175.089 176.094 -0.084 0.000 1.062 161 V CA -0.789 61.468 62.300 -0.072 0.000 0.901 161 V CB 1.383 33.137 31.823 -0.115 0.000 1.003 161 V HN 0.914 nan 8.190 nan 0.000 0.425 162 D N 1.686 122.044 120.400 -0.070 0.000 2.411 162 D HA 0.121 4.761 4.640 -0.000 0.000 0.251 162 D C 1.413 177.674 176.300 -0.066 0.000 1.201 162 D CA 0.289 54.255 54.000 -0.057 0.000 0.996 162 D CB 0.826 41.614 40.800 -0.021 0.000 1.101 162 D HN 0.628 nan 8.370 nan 0.000 0.504 163 T N -2.699 111.821 114.554 -0.056 0.000 2.946 163 T HA -0.214 4.136 4.350 -0.000 0.000 0.271 163 T C 1.298 175.970 174.700 -0.046 0.000 1.104 163 T CA 0.987 63.056 62.100 -0.052 0.000 1.114 163 T CB -0.275 68.566 68.868 -0.044 0.000 0.867 163 T HN 0.330 nan 8.240 nan 0.000 0.513 164 Q N 0.763 120.537 119.800 -0.043 0.000 2.378 164 Q HA 0.218 4.558 4.340 -0.000 0.000 0.205 164 Q C 2.074 178.039 176.000 -0.058 0.000 0.954 164 Q CA 0.960 56.740 55.803 -0.039 0.000 0.901 164 Q CB -0.148 28.575 28.738 -0.025 0.000 0.981 164 Q HN 0.835 nan 8.270 nan 0.000 0.483 165 G N 0.987 109.733 108.800 -0.090 0.000 2.176 165 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 165 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 165 G C 0.109 174.863 174.900 -0.243 0.000 0.986 165 G CA -0.183 44.833 45.100 -0.141 0.000 0.643 165 G HN 0.249 nan 8.290 nan 0.000 0.522 166 N N 1.150 119.750 118.700 -0.168 0.000 2.525 166 N HA 0.258 4.998 4.740 -0.000 0.000 0.271 166 N C -0.273 175.106 175.510 -0.218 0.000 1.194 166 N CA 0.066 53.024 53.050 -0.155 0.000 0.964 166 N CB 0.290 38.761 38.487 -0.025 0.000 1.126 166 N HN 0.318 nan 8.380 nan 0.000 0.452 167 H N 1.170 120.265 119.070 0.041 0.000 2.580 167 H HA 0.160 4.716 4.556 -0.000 0.000 0.322 167 H C 0.225 175.594 175.328 0.068 0.000 1.082 167 H CA -0.099 55.976 56.048 0.045 0.000 1.383 167 H CB 1.200 30.983 29.762 0.034 0.000 1.450 167 H HN 0.522 nan 8.280 nan 0.000 0.505 168 Q N 2.345 122.252 119.800 0.179 0.000 2.456 168 Q HA 0.429 4.769 4.340 -0.000 0.000 0.283 168 Q C -0.639 175.471 176.000 0.184 0.000 1.084 168 Q CA -1.040 54.868 55.803 0.176 0.000 0.801 168 Q CB 2.396 31.243 28.738 0.182 0.000 1.434 168 Q HN 0.587 nan 8.270 nan 0.000 0.419 169 I N 2.399 123.056 120.570 0.146 0.000 2.517 169 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 169 I C -0.658 175.633 176.117 0.291 0.000 1.106 169 I CA 0.045 61.413 61.300 0.113 0.000 1.402 169 I CB 0.438 38.389 38.000 -0.082 0.000 1.399 169 I HN 0.820 nan 8.210 nan 0.000 0.535 170 Y N 7.602 128.003 120.300 0.167 0.000 2.576 170 Y HA 0.332 4.882 4.550 -0.000 0.000 0.282 170 Y C 0.108 176.164 175.900 0.259 0.000 1.139 170 Y CA 0.409 58.651 58.100 0.236 0.000 1.265 170 Y CB 0.296 38.882 38.460 0.210 0.000 1.376 170 Y HN 0.534 nan 8.280 nan 0.000 0.511 171 Q N 0.356 120.158 119.800 0.004 0.000 2.423 171 Q HA 0.620 4.960 4.340 -0.000 0.000 0.278 171 Q C -1.743 174.263 176.000 0.010 0.000 1.097 171 Q CA -1.139 54.592 55.803 -0.120 0.000 0.809 171 Q CB 3.362 31.933 28.738 -0.278 0.000 1.391 171 Q HN -0.070 nan 8.270 nan 0.000 0.428 172 V N 2.153 122.001 119.914 -0.109 0.000 2.444 172 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 172 V C -1.439 174.556 176.094 -0.165 0.000 1.022 172 V CA -0.731 61.511 62.300 -0.098 0.000 0.850 172 V CB 0.800 32.479 31.823 -0.240 0.000 0.992 172 V HN 0.612 nan 8.190 nan 0.000 0.426 173 Y N 5.206 125.463 120.300 -0.072 0.000 2.328 173 Y HA 0.729 5.279 4.550 -0.000 0.000 0.337 173 Y C 0.030 175.989 175.900 0.098 0.000 1.008 173 Y CA -0.720 57.371 58.100 -0.015 0.000 1.129 173 Y CB 1.488 39.989 38.460 0.068 0.000 1.185 173 Y HN 0.423 nan 8.280 nan 0.000 0.476 174 L N 2.599 123.968 121.223 0.244 0.000 2.371 174 L HA 0.618 4.958 4.340 -0.000 0.000 0.262 174 L C -1.061 176.023 176.870 0.357 0.000 1.006 174 L CA -0.794 54.204 54.840 0.263 0.000 0.818 174 L CB 2.250 44.415 42.059 0.177 0.000 1.354 174 L HN 0.601 nan 8.230 nan 0.000 0.415 175 c N 1.699 120.456 118.600 0.261 0.000 2.376 175 c HA 0.735 5.305 4.570 -0.000 0.000 0.335 175 c C 0.120 174.261 174.090 0.085 0.000 1.229 175 c CA -0.619 55.812 56.329 0.171 0.000 1.867 175 c CB 1.403 43.857 42.510 -0.093 0.000 2.319 175 c HN 0.418 nan 8.230 nan 0.000 0.515 176 V N 3.588 123.516 119.914 0.025 0.000 2.680 176 V HA 0.361 4.481 4.120 -0.000 0.000 0.309 176 V C -0.028 176.112 176.094 0.076 0.000 1.052 176 V CA -0.532 61.636 62.300 -0.220 0.000 0.908 176 V CB 1.929 33.295 31.823 -0.761 0.000 1.001 176 V HN 0.973 nan 8.190 nan 0.000 0.431 177 D N 3.786 124.199 120.400 0.022 0.000 2.378 177 D HA -0.028 4.612 4.640 -0.000 0.000 0.238 177 D C 1.026 177.491 176.300 0.275 0.000 1.180 177 D CA -0.252 53.817 54.000 0.115 0.000 0.895 177 D CB 1.161 41.989 40.800 0.047 0.000 1.192 177 D HN 0.726 nan 8.370 nan 0.000 0.438 178 K N -0.306 120.185 120.400 0.152 0.000 2.281 178 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 178 K C 1.527 178.243 176.600 0.193 0.000 1.046 178 K CA 1.733 58.029 56.287 0.016 0.000 0.938 178 K CB -0.580 31.682 32.500 -0.396 0.000 0.737 178 K HN 0.536 nan 8.250 nan 0.000 0.458 179 T N -2.889 111.767 114.554 0.170 0.000 3.107 179 T HA 0.416 4.766 4.350 -0.000 0.000 0.249 179 T C 0.897 175.717 174.700 0.199 0.000 1.096 179 T CA 0.028 62.226 62.100 0.163 0.000 1.012 179 T CB 0.046 68.959 68.868 0.074 0.000 0.977 179 T HN 0.431 nan 8.240 nan 0.000 0.527 180 A N 0.200 123.164 122.820 0.240 0.000 2.822 180 A HA -0.194 4.125 4.320 -0.000 0.000 0.287 180 A C 1.294 178.982 177.584 0.175 0.000 1.479 180 A CA 1.303 53.382 52.037 0.071 0.000 0.779 180 A CB -2.621 16.354 19.000 -0.041 0.000 1.022 180 A HN 0.594 nan 8.150 nan 0.000 0.532 181 T N -1.360 113.279 114.554 0.141 0.000 3.044 181 T HA 0.269 4.619 4.350 -0.000 0.000 0.237 181 T C 0.515 175.298 174.700 0.139 0.000 1.001 181 T CA 1.288 63.448 62.100 0.100 0.000 1.160 181 T CB 0.011 68.907 68.868 0.047 0.000 0.889 181 T HN 0.676 nan 8.240 nan 0.000 0.442 182 D N -1.003 119.451 120.400 0.089 0.000 2.523 182 D HA 0.538 5.178 4.640 -0.000 0.000 0.236 182 D C -1.173 175.063 176.300 -0.106 0.000 1.094 182 D CA -0.671 53.367 54.000 0.063 0.000 0.942 182 D CB 1.377 42.231 40.800 0.090 0.000 1.447 182 D HN 0.063 nan 8.370 nan 0.000 0.479 183 F N 0.777 120.740 119.950 0.022 0.000 2.410 183 F HA 0.445 4.972 4.527 0.000 0.000 0.334 183 F C 0.740 176.278 175.800 -0.437 0.000 1.134 183 F CA -0.163 57.726 58.000 -0.184 0.000 1.227 183 F CB 0.529 39.520 39.000 -0.016 0.000 1.194 183 F HN 0.156 nan 8.300 nan 0.000 0.571 184 I N -2.277 118.038 120.570 -0.426 0.000 3.279 184 I HA 0.490 4.660 4.170 -0.000 0.000 0.315 184 I C -1.397 174.371 176.117 -0.581 0.000 1.187 184 I CA -1.276 59.666 61.300 -0.597 0.000 0.953 184 I CB 1.918 39.785 38.000 -0.223 0.000 1.279 184 I HN 0.208 nan 8.210 nan 0.000 0.465 185 D N 2.080 122.320 120.400 -0.266 0.000 2.389 185 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 185 D C -0.526 175.633 176.300 -0.236 0.000 1.128 185 D CA 0.019 53.983 54.000 -0.061 0.000 0.884 185 D CB 1.383 42.222 40.800 0.065 0.000 1.194 185 D HN 0.497 nan 8.370 nan 0.000 0.441 186 c N 3.971 122.386 118.600 -0.307 0.000 2.648 186 c HA 0.057 4.627 4.570 -0.000 0.000 0.415 186 c C -0.599 173.068 174.090 -0.707 0.000 1.366 186 c CA -0.993 54.942 56.329 -0.656 0.000 1.756 186 c CB -0.040 41.920 42.510 -0.916 0.000 2.549 186 c HN 0.570 nan 8.230 nan 0.000 0.597 187 P HA -0.007 nan 4.420 nan 0.000 0.217 187 P C 0.106 177.185 177.300 -0.369 0.000 1.150 187 P CA 1.286 64.103 63.100 -0.473 0.000 0.832 187 P CB 0.083 31.504 31.700 -0.465 0.000 0.787 188 I N -7.552 112.739 120.570 -0.465 0.000 3.095 188 I HA 0.514 4.684 4.170 -0.000 0.000 0.310 188 I C -1.077 174.845 176.117 -0.326 0.000 1.196 188 I CA -1.409 59.760 61.300 -0.218 0.000 0.985 188 I CB 1.952 39.992 38.000 0.066 0.000 1.250 188 I HN -0.385 nan 8.210 nan 0.000 0.446 189 F N 1.152 121.151 119.950 0.083 0.000 2.522 189 F HA 0.690 5.217 4.527 0.000 0.000 0.324 189 F C -2.136 173.523 175.800 -0.233 0.000 1.077 189 F CA -2.138 55.818 58.000 -0.073 0.000 0.944 189 F CB 1.106 40.009 39.000 -0.161 0.000 1.175 189 F HN 0.239 nan 8.300 nan 0.000 0.468 190 P HA -0.050 nan 4.420 nan 0.000 0.267 190 P C 0.423 177.571 177.300 -0.253 0.000 1.175 190 P CA 0.675 63.404 63.100 -0.619 0.000 0.763 190 P CB 0.406 31.321 31.700 -1.308 0.000 0.795 191 H N 1.395 120.389 119.070 -0.127 0.000 2.325 191 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 191 H C 1.382 176.706 175.328 -0.006 0.000 1.053 191 H CA 0.233 56.275 56.048 -0.010 0.000 1.204 191 H CB -0.934 28.874 29.762 0.076 0.000 1.383 191 H HN 0.590 nan 8.280 nan 0.000 0.532 192 G N 1.272 110.178 108.800 0.177 0.000 2.971 192 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.227 192 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.227 192 G C 0.044 175.043 174.900 0.166 0.000 1.214 192 G CA -0.354 44.842 45.100 0.160 0.000 0.854 192 G HN 0.250 nan 8.290 nan 0.000 0.566 193 R N 0.380 120.969 120.500 0.148 0.000 2.698 193 R HA 0.131 4.471 4.340 -0.000 0.000 0.266 193 R C 1.201 177.595 176.300 0.156 0.000 1.026 193 R CA 0.671 56.847 56.100 0.126 0.000 1.102 193 R CB 0.165 30.517 30.300 0.087 0.000 0.978 193 R HN 0.651 nan 8.270 nan 0.000 0.436 194 G N 1.122 109.995 108.800 0.121 0.000 2.588 194 G HA2 0.181 4.141 3.960 -0.000 0.000 0.278 194 G HA3 0.181 4.141 3.960 -0.000 0.000 0.278 194 G C -0.056 174.833 174.900 -0.018 0.000 1.307 194 G CA -0.609 44.532 45.100 0.067 0.000 1.016 194 G HN 0.617 nan 8.290 nan 0.000 0.503 195 c N -1.157 117.390 118.600 -0.089 0.000 2.470 195 c HA 0.663 5.233 4.570 -0.000 0.000 0.350 195 c C 1.502 175.525 174.090 -0.110 0.000 1.341 195 c CA 0.076 56.350 56.329 -0.091 0.000 2.440 195 c CB 0.524 42.972 42.510 -0.103 0.000 2.295 195 c HN 0.880 nan 8.230 nan 0.000 0.645 196 G N 0.390 109.100 108.800 -0.150 0.000 2.616 196 G HA2 0.365 4.325 3.960 -0.000 0.000 0.268 196 G HA3 0.365 4.325 3.960 -0.000 0.000 0.268 196 G C 0.969 175.812 174.900 -0.095 0.000 1.213 196 G CA 0.441 45.439 45.100 -0.171 0.000 0.926 196 G HN 0.943 nan 8.290 nan 0.000 0.523 197 S N -1.167 114.487 115.700 -0.075 0.000 2.406 197 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 197 S C 0.867 175.446 174.600 -0.035 0.000 1.020 197 S CA 0.817 58.985 58.200 -0.053 0.000 0.965 197 S CB 0.040 63.213 63.200 -0.045 0.000 0.798 197 S HN 0.423 nan 8.310 nan 0.000 0.488 198 K N 1.425 121.813 120.400 -0.019 0.000 2.463 198 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 198 K C -0.757 175.874 176.600 0.053 0.000 0.942 198 K CA -0.544 55.748 56.287 0.008 0.000 0.814 198 K CB 1.943 34.439 32.500 -0.006 0.000 1.122 198 K HN 0.465 nan 8.250 nan 0.000 0.425 199 I N -1.465 119.156 120.570 0.085 0.000 3.002 199 I HA 0.502 4.672 4.170 -0.000 0.000 0.310 199 I C -0.574 175.659 176.117 0.195 0.000 1.087 199 I CA -1.008 60.370 61.300 0.130 0.000 1.017 199 I CB 2.105 40.160 38.000 0.093 0.000 1.226 199 I HN 0.502 nan 8.210 nan 0.000 0.443 200 E N 2.010 122.329 120.200 0.198 0.000 2.266 200 E HA 0.295 4.645 4.350 -0.000 0.000 0.277 200 E C -1.808 174.967 176.600 0.292 0.000 1.018 200 E CA -0.621 55.925 56.400 0.243 0.000 0.840 200 E CB 1.485 31.289 29.700 0.173 0.000 1.082 200 E HN 0.562 nan 8.360 nan 0.000 0.395 201 F N 7.194 127.215 119.950 0.117 0.000 2.550 201 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 201 F C -2.499 173.323 175.800 0.036 0.000 1.219 201 F CA -3.030 54.916 58.000 -0.090 0.000 1.203 201 F CB 0.744 39.617 39.000 -0.211 0.000 1.436 201 F HN 0.266 nan 8.300 nan 0.000 0.541 202 P HA 0.213 nan 4.420 nan 0.000 0.271 202 P C -2.928 174.472 177.300 0.167 0.000 1.218 202 P CA -0.942 62.261 63.100 0.171 0.000 0.780 202 P CB 1.298 33.108 31.700 0.184 0.000 0.901 203 P HA 0.287 nan 4.420 nan 0.000 0.287 203 P C -1.852 175.408 177.300 -0.066 0.000 1.296 203 P CA -1.512 61.577 63.100 -0.018 0.000 0.811 203 P CB 1.506 33.211 31.700 0.009 0.000 1.211 204 F N 0.000 119.928 119.950 -0.037 0.000 2.286 204 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 204 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 204 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 204 F HN 0.000 nan 8.300 nan 0.000 0.574