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 1ghf_1_H DATA FIRST_RESID 1 DATA SEQUENCE VQLQQSGPEL KKPGETVKIS cKLXWYTFTD YGMNWVKQAP GKGLKWMGWI DATA SEQUENCE QTNTEEPTYG AEFKGRFAFS LETSAFTAYK QINNLKNEDM ATYFcARVEA DATA SEQUENCE GFDYWAQGTT LTVSSAKTTP PSVYPLAPGS AAQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTcNVA DATA SEQUENCE HPASSTKVDK KII 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.005 176.094 -0.148 0.000 1.182 1 V CA 0.000 62.191 62.300 -0.182 0.000 1.235 1 V CB 0.000 31.443 31.823 -0.634 0.000 1.184 2 Q N 2.967 122.824 119.800 0.094 0.000 2.666 2 Q HA 0.586 4.927 4.340 0.000 0.000 0.276 2 Q C -2.275 173.879 176.000 0.257 0.000 0.952 2 Q CA -0.625 55.271 55.803 0.155 0.000 0.850 2 Q CB 2.305 31.140 28.738 0.162 0.000 1.512 2 Q HN 0.690 nan 8.270 nan 0.000 0.395 3 L N 2.387 123.733 121.223 0.204 0.000 2.313 3 L HA 0.530 4.871 4.340 0.000 0.000 0.283 3 L C 0.049 177.018 176.870 0.164 0.000 1.013 3 L CA -0.471 54.470 54.840 0.169 0.000 0.816 3 L CB 1.462 43.592 42.059 0.119 0.000 1.236 3 L HN 0.406 nan 8.230 nan 0.000 0.419 4 Q N 2.927 122.807 119.800 0.133 0.000 2.341 4 Q HA 0.482 4.822 4.340 0.000 0.000 0.268 4 Q C -1.142 174.921 176.000 0.106 0.000 1.013 4 Q CA -0.879 55.002 55.803 0.130 0.000 0.798 4 Q CB 2.011 30.827 28.738 0.130 0.000 1.253 4 Q HN 0.553 nan 8.270 nan 0.000 0.457 5 Q N 1.439 121.318 119.800 0.132 0.000 2.308 5 Q HA 0.259 4.599 4.340 0.000 0.000 0.207 5 Q C 0.448 176.522 176.000 0.123 0.000 1.035 5 Q CA 0.115 56.007 55.803 0.147 0.000 1.008 5 Q CB 1.025 29.869 28.738 0.176 0.000 1.168 5 Q HN 0.880 nan 8.270 nan 0.000 0.565 6 S N -1.023 114.755 115.700 0.132 0.000 4.213 6 S HA 0.619 5.090 4.470 0.000 0.000 0.205 6 S C 0.734 175.391 174.600 0.096 0.000 1.008 6 S CA 0.221 58.484 58.200 0.105 0.000 1.742 6 S CB -0.400 62.865 63.200 0.108 0.000 0.754 6 S HN 1.015 nan 8.310 nan 0.000 0.715 7 G N 1.678 110.530 108.800 0.086 0.000 2.774 7 G HA2 -0.097 3.864 3.960 0.000 0.000 0.279 7 G HA3 -0.097 3.864 3.960 0.000 0.000 0.279 7 G C -2.631 172.307 174.900 0.063 0.000 1.372 7 G CA -0.262 44.883 45.100 0.076 0.000 0.913 7 G HN 0.788 nan 8.290 nan 0.000 0.562 8 P HA 0.340 nan 4.420 nan 0.000 0.270 8 P C -0.330 177.007 177.300 0.061 0.000 1.223 8 P CA 0.202 63.336 63.100 0.056 0.000 0.785 8 P CB 0.531 32.254 31.700 0.038 0.000 0.923 9 E N 1.031 121.275 120.200 0.073 0.000 2.292 9 E HA 0.377 4.727 4.350 0.000 0.000 0.272 9 E C -1.113 175.543 176.600 0.093 0.000 0.881 9 E CA -0.647 55.797 56.400 0.074 0.000 0.754 9 E CB 1.803 31.542 29.700 0.066 0.000 1.201 9 E HN 0.251 nan 8.360 nan 0.000 0.425 10 L N 3.025 124.308 121.223 0.099 0.000 2.287 10 L HA 0.435 4.775 4.340 0.000 0.000 0.287 10 L C -0.405 176.533 176.870 0.113 0.000 1.022 10 L CA -0.344 54.582 54.840 0.142 0.000 0.814 10 L CB 0.722 42.888 42.059 0.178 0.000 1.217 10 L HN 0.324 nan 8.230 nan 0.000 0.420 11 K N 3.723 124.190 120.400 0.112 0.000 2.469 11 K HA 0.496 4.817 4.320 0.000 0.000 0.254 11 K C -0.756 175.880 176.600 0.060 0.000 0.939 11 K CA -0.831 55.497 56.287 0.069 0.000 0.812 11 K CB 2.963 35.489 32.500 0.045 0.000 1.301 11 K HN 0.407 nan 8.250 nan 0.000 0.433 12 K N 1.606 122.023 120.400 0.029 0.000 2.110 12 K HA 0.416 4.736 4.320 0.000 0.000 0.263 12 K C -2.489 174.111 176.600 0.000 0.000 0.975 12 K CA -1.955 54.337 56.287 0.008 0.000 0.895 12 K CB 0.505 33.001 32.500 -0.006 0.000 1.060 12 K HN 0.128 nan 8.250 nan 0.000 0.448 13 P HA -0.075 nan 4.420 nan 0.000 0.261 13 P C 0.512 177.800 177.300 -0.021 0.000 1.183 13 P CA 1.009 64.103 63.100 -0.010 0.000 0.761 13 P CB 0.548 32.242 31.700 -0.010 0.000 0.785 14 G N 2.389 111.171 108.800 -0.031 0.000 2.612 14 G HA2 -0.162 3.798 3.960 0.000 0.000 0.200 14 G HA3 -0.162 3.798 3.960 0.000 0.000 0.200 14 G C 0.196 175.068 174.900 -0.047 0.000 1.053 14 G CA -0.424 44.652 45.100 -0.039 0.000 0.707 14 G HN 0.515 nan 8.290 nan 0.000 0.497 15 E N 1.067 121.244 120.200 -0.038 0.000 2.435 15 E HA 0.476 4.826 4.350 0.000 0.000 0.254 15 E C 0.483 177.047 176.600 -0.060 0.000 1.289 15 E CA 0.724 57.099 56.400 -0.041 0.000 0.983 15 E CB 0.400 30.085 29.700 -0.025 0.000 1.010 15 E HN 0.545 nan 8.360 nan 0.000 0.509 16 T N -2.591 111.924 114.554 -0.065 0.000 2.906 16 T HA 0.566 4.916 4.350 0.000 0.000 0.295 16 T C -0.774 173.881 174.700 -0.075 0.000 1.061 16 T CA -0.938 61.108 62.100 -0.091 0.000 1.000 16 T CB 1.607 70.414 68.868 -0.102 0.000 1.103 16 T HN 0.278 nan 8.240 nan 0.000 0.486 17 V N 0.712 120.571 119.914 -0.092 0.000 2.914 17 V HA 0.840 4.960 4.120 0.000 0.000 0.314 17 V C -1.280 174.763 176.094 -0.085 0.000 1.084 17 V CA -1.071 61.187 62.300 -0.070 0.000 0.963 17 V CB 2.000 33.785 31.823 -0.063 0.000 1.025 17 V HN 1.169 nan 8.190 nan 0.000 0.432 18 K N 5.861 126.234 120.400 -0.044 0.000 2.559 18 K HA 0.580 4.900 4.320 0.000 0.000 0.249 18 K C -1.328 175.314 176.600 0.070 0.000 0.958 18 K CA -0.510 55.772 56.287 -0.008 0.000 0.901 18 K CB 1.152 33.636 32.500 -0.028 0.000 1.124 18 K HN 0.743 nan 8.250 nan 0.000 0.437 19 I N 3.666 124.255 120.570 0.031 0.000 2.365 19 I HA 0.167 4.337 4.170 0.000 0.000 0.291 19 I C 0.249 176.486 176.117 0.200 0.000 1.004 19 I CA -0.377 60.969 61.300 0.076 0.000 1.311 19 I CB 1.734 39.714 38.000 -0.035 0.000 1.401 19 I HN 0.668 nan 8.210 nan 0.000 0.491 20 S N 4.659 120.481 115.700 0.202 0.000 2.722 20 S HA 0.660 5.130 4.470 0.000 0.000 0.292 20 S C -0.665 174.018 174.600 0.138 0.000 1.135 20 S CA -0.783 57.458 58.200 0.068 0.000 1.003 20 S CB 2.114 65.296 63.200 -0.029 0.000 1.067 20 S HN 0.755 nan 8.310 nan 0.000 0.546 21 c N 1.534 120.141 118.600 0.012 0.000 2.833 21 c HA 0.620 5.191 4.570 0.000 0.000 0.383 21 c C -0.790 173.267 174.090 -0.054 0.000 1.058 21 c CA -0.532 55.808 56.329 0.018 0.000 1.259 21 c CB 0.079 42.570 42.510 -0.031 0.000 1.726 21 c HN 1.070 nan 8.230 nan 0.000 0.484 22 K N 4.477 124.843 120.400 -0.056 0.000 2.156 22 K HA 0.910 5.230 4.320 0.000 0.000 0.250 22 K C -1.193 175.359 176.600 -0.080 0.000 0.955 22 K CA -0.471 55.739 56.287 -0.129 0.000 0.855 22 K CB 1.132 33.527 32.500 -0.175 0.000 1.101 22 K HN 0.667 nan 8.250 nan 0.000 0.434 26 Y N -3.707 116.628 120.300 0.058 0.000 2.960 26 Y HA 0.510 5.060 4.550 0.000 0.000 0.361 26 Y C -0.146 175.723 175.900 -0.051 0.000 1.318 26 Y CA -1.893 56.207 58.100 -0.000 0.000 1.103 26 Y CB -0.085 38.349 38.460 -0.043 0.000 1.650 26 Y HN -0.235 nan 8.280 nan 0.000 0.436 27 T N 3.420 117.941 114.554 -0.054 0.000 3.162 27 T HA 0.059 4.409 4.350 0.000 0.000 0.264 27 T C 0.766 175.299 174.700 -0.277 0.000 0.959 27 T CA 0.264 62.266 62.100 -0.163 0.000 1.118 27 T CB -0.878 67.983 68.868 -0.012 0.000 0.979 27 T HN 0.557 nan 8.240 nan 0.000 0.679 28 F N 3.699 123.180 119.950 -0.781 0.000 2.063 28 F HA -0.307 4.221 4.527 0.000 0.000 0.296 28 F C 2.588 178.230 175.800 -0.264 0.000 1.093 28 F CA 2.530 60.119 58.000 -0.685 0.000 1.229 28 F CB -0.778 37.785 39.000 -0.729 0.000 0.971 28 F HN 0.547 nan 8.300 nan 0.000 0.491 29 T N -2.812 111.646 114.554 -0.160 0.000 3.163 29 T HA -0.087 4.263 4.350 0.000 0.000 0.260 29 T C 1.399 175.961 174.700 -0.230 0.000 1.156 29 T CA 0.983 62.971 62.100 -0.186 0.000 1.072 29 T CB -0.421 68.412 68.868 -0.058 0.000 0.937 29 T HN 0.250 nan 8.240 nan 0.000 0.528 30 D N 0.403 120.665 120.400 -0.230 0.000 2.234 30 D HA 0.078 4.718 4.640 0.000 0.000 0.205 30 D C -0.367 175.506 176.300 -0.710 0.000 0.962 30 D CA 0.804 54.535 54.000 -0.448 0.000 0.855 30 D CB 0.108 40.606 40.800 -0.503 0.000 0.951 30 D HN 0.521 nan 8.370 nan 0.000 0.500 31 Y N -0.382 119.814 120.300 -0.174 0.000 2.425 31 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 31 Y C 1.078 176.752 175.900 -0.378 0.000 0.969 31 Y CA -1.177 56.783 58.100 -0.233 0.000 1.052 31 Y CB 1.729 40.111 38.460 -0.129 0.000 1.215 31 Y HN -0.253 nan 8.280 nan 0.000 0.451 32 G N 2.348 110.944 108.800 -0.339 0.000 2.631 32 G HA2 0.409 4.369 3.960 0.000 0.000 0.271 32 G HA3 0.409 4.369 3.960 0.000 0.000 0.271 32 G C -0.585 174.045 174.900 -0.449 0.000 1.302 32 G CA -0.536 44.270 45.100 -0.491 0.000 1.002 32 G HN 0.417 nan 8.290 nan 0.000 0.519 33 M N 0.439 119.775 119.600 -0.440 0.000 2.327 33 M HA 0.297 4.777 4.480 0.000 0.000 0.298 33 M C -0.989 175.081 176.300 -0.383 0.000 1.065 33 M CA -0.666 54.377 55.300 -0.428 0.000 0.916 33 M CB 1.895 34.242 32.600 -0.421 0.000 1.630 33 M HN 0.521 nan 8.290 nan 0.000 0.442 34 N N 1.366 119.779 118.700 -0.478 0.000 2.466 34 N HA 0.592 5.332 4.740 0.000 0.000 0.294 34 N C -1.702 173.433 175.510 -0.625 0.000 1.129 34 N CA -0.167 52.652 53.050 -0.386 0.000 0.931 34 N CB 1.375 39.525 38.487 -0.562 0.000 1.193 34 N HN 0.466 nan 8.380 nan 0.000 0.500 35 W N 0.794 121.917 121.300 -0.295 0.000 2.683 35 W HA 0.595 5.255 4.660 0.000 0.000 0.329 35 W C -1.193 175.301 176.519 -0.042 0.000 1.037 35 W CA -0.706 56.541 57.345 -0.162 0.000 1.232 35 W CB 1.377 30.699 29.460 -0.230 0.000 1.390 35 W HN 0.021 nan 8.180 nan 0.000 0.465 36 V N 3.374 123.555 119.914 0.445 0.000 2.588 36 V HA 0.381 4.501 4.120 0.000 0.000 0.304 36 V C -0.421 175.914 176.094 0.402 0.000 1.042 36 V CA -1.501 61.064 62.300 0.442 0.000 0.877 36 V CB 1.768 33.973 31.823 0.637 0.000 0.996 36 V HN 0.407 nan 8.190 nan 0.000 0.425 37 K N 3.981 124.491 120.400 0.183 0.000 2.281 37 K HA 0.465 4.786 4.320 0.000 0.000 0.272 37 K C -0.452 176.177 176.600 0.048 0.000 1.048 37 K CA -0.428 55.824 56.287 -0.058 0.000 0.898 37 K CB 1.031 33.461 32.500 -0.116 0.000 1.128 37 K HN 0.788 nan 8.250 nan 0.000 0.460 38 Q N 3.789 123.606 119.800 0.029 0.000 2.400 38 Q HA 0.408 4.748 4.340 0.000 0.000 0.255 38 Q C -1.364 174.645 176.000 0.016 0.000 1.008 38 Q CA -0.613 55.261 55.803 0.119 0.000 0.841 38 Q CB 1.508 30.427 28.738 0.302 0.000 1.220 38 Q HN 0.725 nan 8.270 nan 0.000 0.474 39 A N 6.198 129.040 122.820 0.037 0.000 2.310 39 A HA 0.491 4.811 4.320 0.000 0.000 0.299 39 A C -1.639 175.976 177.584 0.051 0.000 1.147 39 A CA -1.372 50.683 52.037 0.031 0.000 0.818 39 A CB 0.238 19.271 19.000 0.055 0.000 1.096 39 A HN 0.812 nan 8.150 nan 0.000 0.495 40 P HA -0.297 nan 4.420 nan 0.000 0.217 40 P C 1.145 178.479 177.300 0.056 0.000 0.937 40 P CA 2.662 65.797 63.100 0.057 0.000 1.028 40 P CB -0.220 31.517 31.700 0.062 0.000 0.735 41 G N -0.557 108.276 108.800 0.054 0.000 3.440 41 G HA2 0.100 4.060 3.960 0.000 0.000 0.263 41 G HA3 0.100 4.060 3.960 0.000 0.000 0.263 41 G C 0.523 175.451 174.900 0.046 0.000 1.236 41 G CA -0.153 44.975 45.100 0.048 0.000 0.927 41 G HN 0.281 nan 8.290 nan 0.000 0.530 42 K N -0.620 119.812 120.400 0.053 0.000 2.313 42 K HA 0.584 4.904 4.320 0.000 0.000 0.235 42 K C 0.441 177.077 176.600 0.060 0.000 1.035 42 K CA -0.765 55.556 56.287 0.056 0.000 0.868 42 K CB 2.005 34.545 32.500 0.067 0.000 1.232 42 K HN 0.086 nan 8.250 nan 0.000 0.459 43 G N 0.360 109.197 108.800 0.061 0.000 2.510 43 G HA2 0.432 4.393 3.960 0.000 0.000 0.280 43 G HA3 0.432 4.393 3.960 0.000 0.000 0.280 43 G C -0.519 174.438 174.900 0.095 0.000 1.386 43 G CA -0.732 44.404 45.100 0.059 0.000 1.047 43 G HN 0.320 nan 8.290 nan 0.000 0.527 44 L N 0.257 121.541 121.223 0.102 0.000 2.334 44 L HA 0.458 4.799 4.340 0.000 0.000 0.277 44 L C 0.175 177.167 176.870 0.204 0.000 1.075 44 L CA -0.553 54.389 54.840 0.170 0.000 0.804 44 L CB 1.553 43.704 42.059 0.154 0.000 1.174 44 L HN 0.574 nan 8.230 nan 0.000 0.438 45 K N 1.977 122.538 120.400 0.269 0.000 2.507 45 K HA 0.217 4.538 4.320 0.000 0.000 0.251 45 K C -1.553 175.289 176.600 0.404 0.000 0.943 45 K CA -0.765 55.716 56.287 0.323 0.000 0.794 45 K CB 1.487 34.188 32.500 0.334 0.000 1.188 45 K HN 0.489 nan 8.250 nan 0.000 0.428 46 W N 6.336 127.776 121.300 0.232 0.000 2.546 46 W HA 0.154 4.814 4.660 0.000 0.000 0.323 46 W C 0.597 177.246 176.519 0.217 0.000 1.272 46 W CA -0.290 57.192 57.345 0.228 0.000 1.404 46 W CB 0.542 30.131 29.460 0.216 0.000 1.411 46 W HN 0.753 nan 8.180 nan 0.000 0.480 47 M N 4.748 124.171 119.600 -0.294 0.000 2.200 47 M HA 0.147 4.627 4.480 0.000 0.000 0.265 47 M C 1.266 177.206 176.300 -0.599 0.000 1.066 47 M CA 1.746 56.652 55.300 -0.657 0.000 1.127 47 M CB -0.405 31.775 32.600 -0.699 0.000 1.379 47 M HN 0.597 nan 8.290 nan 0.000 0.420 48 G N -1.713 106.317 108.800 -1.283 0.000 2.359 48 G HA2 0.186 4.146 3.960 0.000 0.000 0.293 48 G HA3 0.186 4.146 3.960 0.000 0.000 0.293 48 G C -2.351 172.046 174.900 -0.840 0.000 1.300 48 G CA -1.011 43.174 45.100 -1.524 0.000 0.888 48 G HN 0.115 nan 8.290 nan 0.000 0.541 49 W N -1.153 119.878 121.300 -0.447 0.000 2.804 49 W HA 0.868 5.528 4.660 0.000 0.000 0.352 49 W C -0.598 175.711 176.519 -0.351 0.000 1.153 49 W CA -1.171 56.012 57.345 -0.270 0.000 1.119 49 W CB 1.768 31.243 29.460 0.025 0.000 1.448 49 W HN 0.581 nan 8.180 nan 0.000 0.600 50 I N 1.864 122.452 120.570 0.030 0.000 2.627 50 I HA 0.161 4.331 4.170 0.000 0.000 0.288 50 I C -1.004 175.042 176.117 -0.118 0.000 1.202 50 I CA -0.549 60.740 61.300 -0.019 0.000 1.050 50 I CB 1.292 39.269 38.000 -0.039 0.000 1.264 50 I HN 0.122 nan 8.210 nan 0.000 0.429 51 Q N 4.878 124.630 119.800 -0.080 0.000 2.295 51 Q HA 0.304 4.645 4.340 0.000 0.000 0.259 51 Q C 1.038 176.958 176.000 -0.134 0.000 0.976 51 Q CA 0.237 55.935 55.803 -0.174 0.000 0.923 51 Q CB 1.431 30.102 28.738 -0.111 0.000 1.185 51 Q HN 0.835 nan 8.270 nan 0.000 0.410 52 T N -0.721 113.702 114.554 -0.219 0.000 2.915 52 T HA -0.133 4.217 4.350 0.000 0.000 0.269 52 T C 1.124 175.764 174.700 -0.100 0.000 1.071 52 T CA 1.463 63.440 62.100 -0.206 0.000 1.132 52 T CB 0.070 68.678 68.868 -0.433 0.000 0.878 52 T HN 0.608 nan 8.240 nan 0.000 0.479 53 N N 1.460 120.096 118.700 -0.107 0.000 2.387 53 N HA -0.065 4.675 4.740 0.000 0.000 0.176 53 N C 1.671 177.167 175.510 -0.022 0.000 1.022 53 N CA 1.480 54.494 53.050 -0.061 0.000 0.883 53 N CB -0.423 38.012 38.487 -0.087 0.000 1.019 53 N HN 0.595 nan 8.380 nan 0.000 0.435 54 T N -2.326 112.214 114.554 -0.024 0.000 3.069 54 T HA 0.240 4.590 4.350 0.000 0.000 0.252 54 T C 0.315 175.034 174.700 0.032 0.000 1.053 54 T CA -0.223 61.880 62.100 0.006 0.000 0.964 54 T CB 0.085 68.955 68.868 0.004 0.000 1.005 54 T HN 0.212 nan 8.240 nan 0.000 0.532 55 E N 0.805 121.026 120.200 0.035 0.000 3.065 55 E HA -0.174 4.176 4.350 0.000 0.000 0.277 55 E C -0.775 175.880 176.600 0.092 0.000 1.008 55 E CA 0.651 57.094 56.400 0.072 0.000 0.864 55 E CB -1.244 28.510 29.700 0.089 0.000 1.439 55 E HN 0.750 nan 8.360 nan 0.000 0.445 56 E N 1.535 121.780 120.200 0.075 0.000 2.105 56 E HA 0.175 4.525 4.350 0.000 0.000 0.285 56 E C -2.077 174.601 176.600 0.129 0.000 1.055 56 E CA -1.486 54.976 56.400 0.104 0.000 0.843 56 E CB 0.949 30.704 29.700 0.091 0.000 1.067 56 E HN 0.104 nan 8.360 nan 0.000 0.398 57 P HA 0.240 nan 4.420 nan 0.000 0.283 57 P C -0.600 176.764 177.300 0.107 0.000 1.278 57 P CA -0.554 62.638 63.100 0.154 0.000 0.834 57 P CB 1.556 33.379 31.700 0.205 0.000 1.150 58 T N 0.826 115.402 114.554 0.036 0.000 2.971 58 T HA 0.445 4.796 4.350 0.000 0.000 0.304 58 T C -1.254 173.359 174.700 -0.146 0.000 1.038 58 T CA -0.085 62.063 62.100 0.080 0.000 1.007 58 T CB 0.411 69.454 68.868 0.291 0.000 1.055 58 T HN 0.149 nan 8.240 nan 0.000 0.451 59 Y N 0.855 121.256 120.300 0.169 0.000 2.377 59 Y HA 0.591 5.141 4.550 0.000 0.000 0.339 59 Y C 1.094 177.044 175.900 0.082 0.000 1.011 59 Y CA -0.807 57.339 58.100 0.076 0.000 1.093 59 Y CB 1.319 39.811 38.460 0.054 0.000 1.201 59 Y HN 0.812 nan 8.280 nan 0.000 0.455 60 G N 0.699 109.611 108.800 0.188 0.000 2.432 60 G HA2 0.286 4.247 3.960 0.000 0.000 0.239 60 G HA3 0.286 4.247 3.960 0.000 0.000 0.239 60 G C 0.852 175.884 174.900 0.220 0.000 1.291 60 G CA 0.046 45.354 45.100 0.347 0.000 0.863 60 G HN 0.973 nan 8.290 nan 0.000 0.560 61 A N 1.359 124.260 122.820 0.134 0.000 2.194 61 A HA -0.070 4.250 4.320 0.000 0.000 0.220 61 A C 1.924 179.440 177.584 -0.113 0.000 1.162 61 A CA 1.844 53.900 52.037 0.031 0.000 0.674 61 A CB -0.244 18.777 19.000 0.035 0.000 0.789 61 A HN 0.806 nan 8.150 nan 0.000 0.470 62 E N -1.743 118.252 120.200 -0.341 0.000 2.474 62 E HA 0.126 4.476 4.350 0.000 0.000 0.194 62 E C -0.407 175.739 176.600 -0.757 0.000 1.041 62 E CA -0.040 56.016 56.400 -0.573 0.000 0.874 62 E CB -0.022 29.234 29.700 -0.740 0.000 0.914 62 E HN 0.585 nan 8.360 nan 0.000 0.498 63 F N 1.583 121.438 119.950 -0.157 0.000 2.942 63 F HA 0.386 4.913 4.527 0.000 0.000 0.324 63 F C 0.273 175.966 175.800 -0.179 0.000 1.265 63 F CA -0.652 57.122 58.000 -0.377 0.000 1.255 63 F CB 0.399 39.099 39.000 -0.501 0.000 1.048 63 F HN -0.250 nan 8.300 nan 0.000 0.512 64 K N 0.073 120.468 120.400 -0.008 0.000 2.270 64 K HA 0.714 5.034 4.320 0.000 0.000 0.255 64 K C 0.705 177.276 176.600 -0.048 0.000 0.936 64 K CA 0.291 56.498 56.287 -0.133 0.000 0.809 64 K CB 1.922 34.373 32.500 -0.081 0.000 1.131 64 K HN 0.445 nan 8.250 nan 0.000 0.427 65 G N 3.353 112.063 108.800 -0.150 0.000 4.013 65 G HA2 -0.291 3.669 3.960 0.000 0.000 0.255 65 G HA3 -0.291 3.669 3.960 0.000 0.000 0.255 65 G C 0.821 175.637 174.900 -0.140 0.000 1.765 65 G CA 0.020 45.056 45.100 -0.106 0.000 1.396 65 G HN 0.568 nan 8.290 nan 0.000 0.605 66 R N 0.321 120.742 120.500 -0.132 0.000 2.189 66 R HA 0.262 4.603 4.340 0.000 0.000 0.218 66 R C 0.363 176.331 176.300 -0.554 0.000 1.074 66 R CA 0.763 56.645 56.100 -0.364 0.000 0.991 66 R CB -0.143 29.864 30.300 -0.488 0.000 0.883 66 R HN 0.297 nan 8.270 nan 0.000 0.457 67 F N 0.336 120.152 119.950 -0.223 0.000 2.399 67 F HA 0.566 5.093 4.527 0.000 0.000 0.334 67 F C 0.353 175.864 175.800 -0.482 0.000 1.097 67 F CA -1.150 56.671 58.000 -0.298 0.000 1.076 67 F CB 1.361 40.229 39.000 -0.220 0.000 1.162 67 F HN -0.129 nan 8.300 nan 0.000 0.495 68 A N 2.254 124.914 122.820 -0.267 0.000 2.539 68 A HA 0.838 5.158 4.320 0.000 0.000 0.296 68 A C -1.951 175.548 177.584 -0.141 0.000 1.073 68 A CA -0.574 51.327 52.037 -0.226 0.000 0.700 68 A CB 0.977 19.908 19.000 -0.115 0.000 1.296 68 A HN 0.447 nan 8.150 nan 0.000 0.405 69 F N 1.424 121.545 119.950 0.285 0.000 2.403 69 F HA 0.582 5.109 4.527 0.000 0.000 0.355 69 F C 0.738 176.653 175.800 0.191 0.000 1.119 69 F CA -0.673 57.445 58.000 0.197 0.000 1.007 69 F CB 1.723 40.825 39.000 0.169 0.000 1.194 69 F HN 0.461 nan 8.300 nan 0.000 0.443 70 S N 3.127 119.076 115.700 0.415 0.000 2.738 70 S HA 0.879 5.350 4.470 0.000 0.000 0.284 70 S C -1.138 173.724 174.600 0.437 0.000 1.146 70 S CA -0.647 57.764 58.200 0.353 0.000 0.997 70 S CB 1.911 65.279 63.200 0.279 0.000 1.081 70 S HN 0.547 nan 8.310 nan 0.000 0.553 71 L N 1.335 122.818 121.223 0.433 0.000 3.206 71 L HA 0.422 4.762 4.340 0.000 0.000 0.260 71 L C -1.738 175.330 176.870 0.329 0.000 0.959 71 L CA -0.126 54.944 54.840 0.382 0.000 1.061 71 L CB 1.594 43.830 42.059 0.295 0.000 1.760 71 L HN 0.735 nan 8.230 nan 0.000 0.495 72 E N 2.564 122.944 120.200 0.300 0.000 2.683 72 E HA 0.405 4.755 4.350 0.000 0.000 0.224 72 E C 0.171 176.810 176.600 0.066 0.000 1.046 72 E CA 0.087 56.600 56.400 0.188 0.000 0.811 72 E CB 1.012 30.864 29.700 0.253 0.000 1.296 72 E HN 0.755 nan 8.360 nan 0.000 0.421 73 T N 1.239 115.872 114.554 0.132 0.000 2.565 73 T HA -0.291 4.059 4.350 0.000 0.000 0.265 73 T C 1.692 176.396 174.700 0.008 0.000 1.082 73 T CA 2.303 64.505 62.100 0.169 0.000 1.173 73 T CB -0.457 68.533 68.868 0.203 0.000 0.864 73 T HN 0.579 nan 8.240 nan 0.000 0.425 74 S N 1.767 117.423 115.700 -0.074 0.000 2.444 74 S HA -0.141 4.330 4.470 0.000 0.000 0.244 74 S C 2.132 176.344 174.600 -0.647 0.000 1.025 74 S CA 1.131 59.188 58.200 -0.238 0.000 0.995 74 S CB -0.490 62.624 63.200 -0.144 0.000 0.781 74 S HN 0.672 nan 8.310 nan 0.000 0.496 75 A N -0.284 122.146 122.820 -0.649 0.000 2.108 75 A HA 0.591 4.911 4.320 0.000 0.000 0.206 75 A C 0.403 177.341 177.584 -1.076 0.000 1.212 75 A CA -0.095 51.463 52.037 -0.799 0.000 0.843 75 A CB 0.021 18.790 19.000 -0.386 0.000 0.902 75 A HN 0.419 nan 8.150 nan 0.000 0.477 76 F N -0.444 119.118 119.950 -0.647 0.000 2.843 76 F HA -0.121 4.406 4.527 0.000 0.000 0.312 76 F C -0.107 175.022 175.800 -1.118 0.000 0.861 76 F CA 0.332 57.509 58.000 -1.373 0.000 1.451 76 F CB -2.808 35.494 39.000 -1.163 0.000 1.569 76 F HN 0.053 nan 8.300 nan 0.000 0.527 77 T N 0.325 114.576 114.554 -0.505 0.000 2.841 77 T HA 0.885 5.235 4.350 0.000 0.000 0.283 77 T C 0.081 174.662 174.700 -0.197 0.000 1.000 77 T CA -0.083 61.809 62.100 -0.347 0.000 0.977 77 T CB 2.187 70.781 68.868 -0.457 0.000 0.979 77 T HN 0.560 nan 8.240 nan 0.000 0.446 78 A N 2.929 125.692 122.820 -0.094 0.000 2.318 78 A HA 0.796 5.116 4.320 0.000 0.000 0.324 78 A C -1.309 176.299 177.584 0.042 0.000 1.170 78 A CA -0.635 51.468 52.037 0.111 0.000 0.810 78 A CB 0.477 19.600 19.000 0.205 0.000 1.198 78 A HN 0.788 nan 8.150 nan 0.000 0.484 79 Y N 0.925 121.440 120.300 0.358 0.000 2.596 79 Y HA 0.715 5.265 4.550 0.000 0.000 0.326 79 Y C 0.596 176.586 175.900 0.149 0.000 1.167 79 Y CA -0.587 57.664 58.100 0.252 0.000 1.246 79 Y CB 1.479 40.017 38.460 0.130 0.000 1.347 79 Y HN 0.531 nan 8.280 nan 0.000 0.515 80 K N 2.178 122.614 120.400 0.060 0.000 2.739 80 K HA 0.145 4.466 4.320 0.000 0.000 0.288 80 K C -1.812 174.662 176.600 -0.209 0.000 1.142 80 K CA -0.344 55.794 56.287 -0.249 0.000 1.060 80 K CB 1.085 32.838 32.500 -1.245 0.000 1.338 80 K HN 0.942 nan 8.250 nan 0.000 0.514 81 Q N 3.874 123.610 119.800 -0.107 0.000 2.226 81 Q HA 0.676 5.016 4.340 0.000 0.000 0.256 81 Q C -0.667 175.202 176.000 -0.219 0.000 0.962 81 Q CA -0.854 54.860 55.803 -0.149 0.000 0.887 81 Q CB 1.815 30.490 28.738 -0.105 0.000 1.282 81 Q HN 0.444 nan 8.270 nan 0.000 0.449 82 I N 2.271 122.685 120.570 -0.260 0.000 2.466 82 I HA 0.377 4.547 4.170 0.000 0.000 0.289 82 I C -0.756 175.175 176.117 -0.310 0.000 1.026 82 I CA -1.029 60.033 61.300 -0.397 0.000 1.078 82 I CB 1.826 39.579 38.000 -0.411 0.000 1.249 82 I HN 0.649 nan 8.210 nan 0.000 0.429 83 N N 4.185 122.684 118.700 -0.335 0.000 2.472 83 N HA 0.311 5.052 4.740 0.000 0.000 0.289 83 N C -0.314 175.064 175.510 -0.219 0.000 1.156 83 N CA -0.678 52.236 53.050 -0.226 0.000 0.940 83 N CB 1.116 39.490 38.487 -0.188 0.000 1.200 83 N HN 0.556 nan 8.380 nan 0.000 0.511 84 N N -0.225 118.388 118.700 -0.145 0.000 2.714 84 N HA -0.176 4.564 4.740 0.000 0.000 0.253 84 N C -0.885 174.560 175.510 -0.109 0.000 1.024 84 N CA 0.164 53.146 53.050 -0.112 0.000 0.726 84 N CB -1.130 37.290 38.487 -0.111 0.000 0.908 84 N HN 0.448 nan 8.380 nan 0.000 0.542 85 L N 0.134 121.301 121.223 -0.094 0.000 2.601 85 L HA -0.037 4.304 4.340 0.000 0.000 0.277 85 L C 1.076 177.935 176.870 -0.019 0.000 1.219 85 L CA 0.983 55.788 54.840 -0.059 0.000 0.915 85 L CB 0.292 42.330 42.059 -0.034 0.000 1.160 85 L HN 0.227 nan 8.230 nan 0.000 0.494 86 K N 2.367 122.774 120.400 0.012 0.000 2.316 86 K HA 0.315 4.635 4.320 0.000 0.000 0.234 86 K C 0.457 177.095 176.600 0.063 0.000 1.054 86 K CA -1.100 55.207 56.287 0.033 0.000 0.879 86 K CB 0.764 33.288 32.500 0.040 0.000 1.252 86 K HN 0.314 nan 8.250 nan 0.000 0.471 87 N N 1.657 120.393 118.700 0.059 0.000 2.039 87 N HA -0.171 4.569 4.740 0.000 0.000 0.193 87 N C 1.298 176.868 175.510 0.100 0.000 1.044 87 N CA 1.445 54.537 53.050 0.070 0.000 0.847 87 N CB -0.257 38.263 38.487 0.054 0.000 1.030 87 N HN 0.510 nan 8.380 nan 0.000 0.422 88 E N 0.512 120.775 120.200 0.104 0.000 2.354 88 E HA -0.206 4.144 4.350 0.000 0.000 0.214 88 E C 0.704 177.419 176.600 0.190 0.000 1.072 88 E CA 1.528 58.009 56.400 0.135 0.000 0.855 88 E CB -0.174 29.612 29.700 0.143 0.000 0.742 88 E HN 0.420 nan 8.360 nan 0.000 0.475 89 D N -0.828 119.697 120.400 0.209 0.000 2.323 89 D HA -0.037 4.603 4.640 0.000 0.000 0.209 89 D C 0.492 176.968 176.300 0.294 0.000 0.973 89 D CA 0.260 54.439 54.000 0.298 0.000 0.874 89 D CB -0.204 40.753 40.800 0.261 0.000 0.930 89 D HN 0.321 nan 8.370 nan 0.000 0.521 90 M N 0.703 120.422 119.600 0.199 0.000 2.217 90 M HA 0.578 5.058 4.480 0.000 0.000 0.352 90 M C 0.024 176.388 176.300 0.108 0.000 1.376 90 M CA -0.092 55.314 55.300 0.177 0.000 1.107 90 M CB 0.648 33.337 32.600 0.147 0.000 1.723 90 M HN -0.106 nan 8.290 nan 0.000 0.461 91 A N 2.428 125.282 122.820 0.056 0.000 2.452 91 A HA 0.597 4.917 4.320 0.000 0.000 0.294 91 A C -0.689 176.794 177.584 -0.169 0.000 1.010 91 A CA -0.866 51.115 52.037 -0.094 0.000 0.613 91 A CB 0.434 19.296 19.000 -0.231 0.000 1.363 91 A HN 0.731 nan 8.150 nan 0.000 0.463 92 T N 0.935 115.364 114.554 -0.209 0.000 2.889 92 T HA 0.583 4.933 4.350 0.000 0.000 0.291 92 T C -1.079 173.361 174.700 -0.433 0.000 0.995 92 T CA 0.591 62.532 62.100 -0.266 0.000 1.092 92 T CB 0.164 68.809 68.868 -0.371 0.000 0.954 92 T HN 0.363 nan 8.240 nan 0.000 0.506 93 Y N 1.325 121.510 120.300 -0.192 0.000 2.341 93 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 93 Y C -0.428 175.478 175.900 0.010 0.000 0.965 93 Y CA -1.097 57.022 58.100 0.032 0.000 1.108 93 Y CB 1.126 39.678 38.460 0.153 0.000 1.180 93 Y HN 0.547 nan 8.280 nan 0.000 0.458 94 F N 1.656 121.908 119.950 0.503 0.000 2.575 94 F HA 0.704 5.231 4.527 0.000 0.000 0.330 94 F C -0.229 175.658 175.800 0.144 0.000 1.056 94 F CA -1.221 57.023 58.000 0.406 0.000 0.964 94 F CB 1.423 40.795 39.000 0.619 0.000 1.258 94 F HN 0.475 nan 8.300 nan 0.000 0.484 95 c N 0.747 119.379 118.600 0.052 0.000 2.441 95 c HA 0.977 5.548 4.570 0.000 0.000 0.318 95 c C -0.593 173.229 174.090 -0.447 0.000 1.222 95 c CA -0.914 55.075 56.329 -0.566 0.000 1.474 95 c CB 0.248 42.173 42.510 -0.976 0.000 2.125 95 c HN 1.068 nan 8.230 nan 0.000 0.479 96 A N 4.009 126.395 122.820 -0.723 0.000 2.398 96 A HA 0.851 5.171 4.320 0.000 0.000 0.301 96 A C -0.125 177.055 177.584 -0.674 0.000 1.041 96 A CA -0.761 50.764 52.037 -0.853 0.000 0.711 96 A CB 0.890 18.869 19.000 -1.702 0.000 1.240 96 A HN 1.131 nan 8.150 nan 0.000 0.420 97 R N 1.075 121.309 120.500 -0.443 0.000 2.643 97 R HA 0.438 4.779 4.340 0.000 0.000 0.270 97 R C -0.087 175.977 176.300 -0.394 0.000 1.061 97 R CA -0.301 55.573 56.100 -0.376 0.000 1.107 97 R CB 0.647 30.768 30.300 -0.297 0.000 0.999 97 R HN 0.780 nan 8.270 nan 0.000 0.460 98 V N 1.566 121.282 119.914 -0.329 0.000 2.406 98 V HA 0.296 4.416 4.120 0.000 0.000 0.272 98 V C -0.208 175.839 176.094 -0.078 0.000 1.043 98 V CA 0.173 62.347 62.300 -0.210 0.000 0.915 98 V CB 0.854 32.587 31.823 -0.150 0.000 0.988 98 V HN 1.031 nan 8.190 nan 0.000 0.466 99 E N 4.260 124.461 120.200 0.001 0.000 2.429 99 E HA 0.597 4.947 4.350 0.000 0.000 0.141 99 E C -0.399 176.247 176.600 0.076 0.000 1.003 99 E CA -0.397 56.026 56.400 0.039 0.000 0.817 99 E CB 1.872 31.543 29.700 -0.049 0.000 2.152 99 E HN 0.760 nan 8.360 nan 0.000 0.442 100 A N 0.960 123.810 122.820 0.050 0.000 3.004 100 A HA 0.543 4.863 4.320 0.000 0.000 0.286 100 A C 0.399 178.016 177.584 0.054 0.000 1.632 100 A CA 0.912 52.978 52.037 0.048 0.000 1.339 100 A CB -1.180 17.835 19.000 0.025 0.000 1.136 100 A HN 0.677 nan 8.150 nan 0.000 0.577 101 G N 0.204 109.073 108.800 0.116 0.000 2.663 101 G HA2 0.004 3.965 3.960 0.000 0.000 0.686 101 G HA3 0.004 3.965 3.960 0.000 0.000 0.686 101 G C -0.561 174.522 174.900 0.305 0.000 1.288 101 G CA -0.989 44.214 45.100 0.172 0.000 0.836 101 G HN 0.550 nan 8.290 nan 0.000 0.584 102 F N 2.090 122.035 119.950 -0.007 0.000 2.613 102 F HA 0.241 4.768 4.527 0.000 0.000 0.341 102 F C 1.632 177.363 175.800 -0.115 0.000 1.288 102 F CA -0.617 57.316 58.000 -0.110 0.000 1.103 102 F CB -0.106 38.802 39.000 -0.152 0.000 1.423 102 F HN 0.576 nan 8.300 nan 0.000 0.651 103 D N 1.884 122.240 120.400 -0.073 0.000 2.327 103 D HA -0.235 4.405 4.640 0.000 0.000 0.205 103 D C -0.010 175.996 176.300 -0.489 0.000 1.036 103 D CA 2.104 55.920 54.000 -0.306 0.000 0.897 103 D CB -0.144 40.472 40.800 -0.306 0.000 1.117 103 D HN 0.333 nan 8.370 nan 0.000 0.471 104 Y N -1.612 118.627 120.300 -0.102 0.000 2.377 104 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 104 Y C -0.239 175.636 175.900 -0.042 0.000 1.011 104 Y CA -0.987 57.116 58.100 0.005 0.000 1.093 104 Y CB 1.179 39.589 38.460 -0.083 0.000 1.201 104 Y HN 0.023 nan 8.280 nan 0.000 0.455 105 W N 0.861 122.211 121.300 0.083 0.000 2.630 105 W HA 0.803 5.464 4.660 0.000 0.000 0.365 105 W C -0.057 176.543 176.519 0.135 0.000 1.270 105 W CA -0.566 56.825 57.345 0.076 0.000 1.291 105 W CB 0.735 30.198 29.460 0.005 0.000 1.440 105 W HN 0.589 nan 8.180 nan 0.000 0.652 106 A N 0.091 123.201 122.820 0.484 0.000 2.889 106 A HA 0.339 4.659 4.320 0.000 0.000 0.235 106 A C 0.819 178.676 177.584 0.454 0.000 1.307 106 A CA -0.243 52.017 52.037 0.372 0.000 0.917 106 A CB 0.553 19.721 19.000 0.281 0.000 1.546 106 A HN 0.660 nan 8.150 nan 0.000 0.472 107 Q N -0.635 119.376 119.800 0.351 0.000 2.402 107 Q HA 0.384 4.724 4.340 0.000 0.000 0.206 107 Q C 0.670 176.867 176.000 0.329 0.000 0.919 107 Q CA 0.933 56.929 55.803 0.322 0.000 0.923 107 Q CB 0.040 28.897 28.738 0.199 0.000 1.048 107 Q HN 2.159 nan 8.270 nan 0.000 0.515 108 G N 0.488 109.431 108.800 0.238 0.000 2.699 108 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 108 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 108 G C -0.873 174.001 174.900 -0.043 0.000 1.301 108 G CA -0.288 44.669 45.100 -0.239 0.000 0.816 108 G HN 0.187 nan 8.290 nan 0.000 0.595 109 T N 1.335 115.869 114.554 -0.034 0.000 2.949 109 T HA 0.616 4.967 4.350 0.000 0.000 0.300 109 T C 0.026 174.777 174.700 0.085 0.000 0.988 109 T CA -0.059 62.087 62.100 0.077 0.000 0.993 109 T CB 1.545 70.507 68.868 0.156 0.000 0.984 109 T HN 0.892 nan 8.240 nan 0.000 0.442 110 T N 4.768 119.359 114.554 0.063 0.000 2.747 110 T HA 0.347 4.697 4.350 0.000 0.000 0.301 110 T C 0.004 174.773 174.700 0.114 0.000 0.952 110 T CA -0.698 61.445 62.100 0.071 0.000 0.983 110 T CB 0.334 69.223 68.868 0.036 0.000 0.930 110 T HN 0.336 nan 8.240 nan 0.000 0.494 111 L N 4.583 125.913 121.223 0.179 0.000 2.276 111 L HA 0.476 4.816 4.340 0.000 0.000 0.286 111 L C -0.548 176.422 176.870 0.166 0.000 1.061 111 L CA -0.023 54.926 54.840 0.181 0.000 0.807 111 L CB 0.719 42.924 42.059 0.243 0.000 1.177 111 L HN 0.583 nan 8.230 nan 0.000 0.429 112 T N 4.695 119.340 114.554 0.151 0.000 2.824 112 T HA 0.505 4.855 4.350 0.000 0.000 0.282 112 T C -0.293 174.513 174.700 0.177 0.000 0.993 112 T CA -0.428 61.776 62.100 0.173 0.000 0.967 112 T CB 2.061 71.043 68.868 0.190 0.000 0.960 112 T HN 0.379 nan 8.240 nan 0.000 0.441 113 V N 2.534 122.546 119.914 0.163 0.000 2.384 113 V HA 0.574 4.695 4.120 0.000 0.000 0.287 113 V C 0.540 176.705 176.094 0.119 0.000 1.020 113 V CA -0.176 62.198 62.300 0.123 0.000 0.850 113 V CB 1.613 33.490 31.823 0.091 0.000 0.987 113 V HN 1.026 nan 8.190 nan 0.000 0.436 114 S N 2.036 117.787 115.700 0.086 0.000 2.699 114 S HA 0.057 4.528 4.470 0.000 0.000 0.277 114 S C 1.010 175.542 174.600 -0.114 0.000 1.062 114 S CA 0.699 58.894 58.200 -0.009 0.000 1.116 114 S CB 0.238 63.434 63.200 -0.007 0.000 0.977 114 S HN 1.649 nan 8.310 nan 0.000 0.498 115 S N 0.555 116.199 115.700 -0.093 0.000 3.533 115 S HA -0.117 4.353 4.470 0.000 0.000 0.347 115 S C -0.158 174.332 174.600 -0.184 0.000 1.101 115 S CA 0.687 58.823 58.200 -0.106 0.000 1.009 115 S CB -2.455 60.703 63.200 -0.071 0.000 0.916 115 S HN 1.290 nan 8.310 nan 0.000 0.496 116 A N 0.676 123.295 122.820 -0.335 0.000 2.356 116 A HA 0.759 5.079 4.320 0.000 0.000 0.323 116 A C 0.071 177.411 177.584 -0.406 0.000 1.119 116 A CA -0.754 51.005 52.037 -0.463 0.000 0.790 116 A CB 1.159 19.653 19.000 -0.844 0.000 1.273 116 A HN 0.732 nan 8.150 nan 0.000 0.452 117 K N 0.420 120.683 120.400 -0.230 0.000 2.095 117 K HA 0.563 4.884 4.320 0.000 0.000 0.252 117 K C -0.728 175.918 176.600 0.077 0.000 0.977 117 K CA -0.541 55.711 56.287 -0.058 0.000 0.900 117 K CB 0.594 33.085 32.500 -0.015 0.000 1.060 117 K HN 0.415 nan 8.250 nan 0.000 0.449 118 T N 2.436 117.105 114.554 0.191 0.000 2.695 118 T HA 0.008 4.358 4.350 0.000 0.000 0.264 118 T C -0.415 174.434 174.700 0.248 0.000 0.993 118 T CA 0.314 62.594 62.100 0.301 0.000 1.248 118 T CB -0.496 68.504 68.868 0.220 0.000 0.946 118 T HN 0.475 nan 8.240 nan 0.000 0.526 119 T N 6.808 121.544 114.554 0.302 0.000 2.823 119 T HA 0.495 4.846 4.350 0.000 0.000 0.279 119 T C -2.424 172.372 174.700 0.160 0.000 0.998 119 T CA -1.558 60.658 62.100 0.194 0.000 0.994 119 T CB 1.730 70.690 68.868 0.153 0.000 0.960 119 T HN 0.215 nan 8.240 nan 0.000 0.448 120 P HA 0.401 nan 4.420 nan 0.000 0.279 120 P C -2.531 174.747 177.300 -0.038 0.000 1.252 120 P CA -1.815 61.304 63.100 0.032 0.000 0.811 120 P CB 0.042 31.776 31.700 0.057 0.000 1.035 121 P HA 0.219 nan 4.420 nan 0.000 0.280 121 P C -0.884 176.345 177.300 -0.118 0.000 1.272 121 P CA -0.414 62.633 63.100 -0.088 0.000 0.819 121 P CB 0.807 32.389 31.700 -0.197 0.000 1.122 122 S N -0.007 115.596 115.700 -0.162 0.000 2.669 122 S HA 0.322 4.792 4.470 0.000 0.000 0.315 122 S C -0.246 174.009 174.600 -0.574 0.000 1.106 122 S CA -0.553 57.407 58.200 -0.399 0.000 1.107 122 S CB 0.366 63.320 63.200 -0.409 0.000 0.990 122 S HN 0.147 nan 8.310 nan 0.000 0.471 123 V N 5.056 124.688 119.914 -0.471 0.000 2.406 123 V HA 0.406 4.527 4.120 0.000 0.000 0.272 123 V C -0.978 174.866 176.094 -0.418 0.000 1.043 123 V CA -0.396 61.701 62.300 -0.338 0.000 0.915 123 V CB -0.208 31.485 31.823 -0.216 0.000 0.988 123 V HN 0.717 nan 8.190 nan 0.000 0.466 124 Y N 6.204 126.509 120.300 0.008 0.000 2.429 124 Y HA 0.608 5.158 4.550 0.000 0.000 0.342 124 Y C -2.234 173.678 175.900 0.020 0.000 1.004 124 Y CA -2.948 55.161 58.100 0.016 0.000 1.075 124 Y CB 2.242 40.719 38.460 0.029 0.000 1.214 124 Y HN 0.412 nan 8.280 nan 0.000 0.455 125 P HA 0.422 nan 4.420 nan 0.000 0.292 125 P C -1.284 176.103 177.300 0.145 0.000 1.283 125 P CA -0.387 62.789 63.100 0.127 0.000 0.835 125 P CB 1.932 33.688 31.700 0.092 0.000 1.017 126 L N 2.228 123.545 121.223 0.157 0.000 2.346 126 L HA 0.845 5.185 4.340 0.000 0.000 0.276 126 L C 0.231 177.176 176.870 0.125 0.000 1.006 126 L CA -0.626 54.294 54.840 0.134 0.000 0.817 126 L CB 1.899 44.043 42.059 0.142 0.000 1.272 126 L HN 0.467 nan 8.230 nan 0.000 0.421 127 A N 2.912 125.787 122.820 0.091 0.000 2.587 127 A HA 0.760 5.080 4.320 0.000 0.000 0.293 127 A C -2.099 175.518 177.584 0.055 0.000 1.087 127 A CA -0.834 51.250 52.037 0.078 0.000 0.692 127 A CB 1.145 20.190 19.000 0.075 0.000 1.291 127 A HN 0.607 nan 8.150 nan 0.000 0.407 128 P HA 0.113 nan 4.420 nan 0.000 0.219 128 P C 1.210 178.527 177.300 0.029 0.000 1.150 128 P CA 1.752 64.873 63.100 0.034 0.000 0.814 128 P CB 0.072 31.790 31.700 0.029 0.000 0.787 129 G N 0.936 109.755 108.800 0.031 0.000 2.559 129 G HA2 -0.339 3.621 3.960 0.000 0.000 0.282 129 G HA3 -0.339 3.621 3.960 0.000 0.000 0.282 129 G C 1.075 175.987 174.900 0.021 0.000 1.177 129 G CA 1.005 46.121 45.100 0.026 0.000 0.960 129 G HN 0.514 nan 8.290 nan 0.000 0.540 130 S N 1.023 116.733 115.700 0.017 0.000 2.593 130 S HA 0.578 5.048 4.470 0.000 0.000 0.217 130 S C 1.289 175.897 174.600 0.013 0.000 0.966 130 S CA 1.321 59.530 58.200 0.014 0.000 0.914 130 S CB 0.209 63.416 63.200 0.012 0.000 0.776 130 S HN 2.109 nan 8.310 nan 0.000 0.523 131 A N 2.010 124.839 122.820 0.014 0.000 2.496 131 A HA 0.599 4.919 4.320 0.000 0.000 0.278 131 A C 0.769 178.360 177.584 0.012 0.000 1.137 131 A CA -0.001 52.044 52.037 0.013 0.000 0.805 131 A CB -0.814 18.194 19.000 0.014 0.000 1.077 131 A HN 0.780 nan 8.150 nan 0.000 0.513 132 A N 3.743 126.569 122.820 0.010 0.000 2.545 132 A HA 0.339 4.659 4.320 0.000 0.000 0.253 132 A C 0.421 178.010 177.584 0.009 0.000 1.074 132 A CA -0.106 51.937 52.037 0.009 0.000 0.760 132 A CB -0.205 18.800 19.000 0.008 0.000 1.005 132 A HN 0.820 nan 8.150 nan 0.000 0.506 133 Q N 2.233 122.038 119.800 0.009 0.000 2.301 133 Q HA 0.167 4.507 4.340 0.000 0.000 0.262 133 Q C 0.401 176.405 176.000 0.007 0.000 1.168 133 Q CA 0.720 56.528 55.803 0.008 0.000 0.908 133 Q CB -0.210 28.533 28.738 0.008 0.000 1.348 133 Q HN 0.630 nan 8.270 nan 0.000 0.441 134 T N 2.482 117.040 114.554 0.006 0.000 3.624 134 T HA 0.181 4.531 4.350 0.000 0.000 0.231 134 T C -0.022 174.681 174.700 0.005 0.000 0.865 134 T CA -0.297 61.806 62.100 0.005 0.000 0.926 134 T CB -0.634 68.237 68.868 0.005 0.000 1.189 134 T HN 0.445 nan 8.240 nan 0.000 0.640 135 N N -0.292 118.410 118.700 0.004 0.000 3.322 135 N HA 0.008 4.748 4.740 0.000 0.000 0.233 135 N C 0.346 175.857 175.510 0.001 0.000 1.399 135 N CA -0.187 52.865 53.050 0.003 0.000 0.894 135 N CB 1.233 39.722 38.487 0.004 0.000 1.440 135 N HN 0.125 nan 8.380 nan 0.000 0.503 136 S N -0.200 115.499 115.700 -0.000 0.000 2.562 136 S HA 0.187 4.658 4.470 0.000 0.000 0.221 136 S C 0.934 175.531 174.600 -0.005 0.000 0.975 136 S CA 0.197 58.395 58.200 -0.002 0.000 0.918 136 S CB 0.099 63.297 63.200 -0.003 0.000 0.772 136 S HN 0.394 nan 8.310 nan 0.000 0.531 137 M N 1.497 121.094 119.600 -0.005 0.000 2.573 137 M HA 0.659 5.139 4.480 0.000 0.000 0.309 137 M C -0.420 175.876 176.300 -0.007 0.000 1.202 137 M CA -1.243 54.051 55.300 -0.010 0.000 0.975 137 M CB 1.638 34.233 32.600 -0.008 0.000 1.600 137 M HN 0.070 nan 8.290 nan 0.000 0.479 138 V N 0.466 120.372 119.914 -0.014 0.000 3.048 138 V HA 0.741 4.862 4.120 0.000 0.000 0.303 138 V C -1.306 174.776 176.094 -0.020 0.000 1.214 138 V CA -0.222 62.073 62.300 -0.008 0.000 0.984 138 V CB 2.718 34.539 31.823 -0.003 0.000 1.054 138 V HN 0.958 nan 8.190 nan 0.000 0.430 139 T N 6.771 121.321 114.554 -0.007 0.000 2.876 139 T HA 0.741 5.091 4.350 0.000 0.000 0.289 139 T C -1.333 173.373 174.700 0.009 0.000 1.014 139 T CA -0.506 61.586 62.100 -0.015 0.000 0.986 139 T CB 1.484 70.359 68.868 0.011 0.000 1.021 139 T HN 0.461 nan 8.240 nan 0.000 0.458 140 L N 1.443 122.657 121.223 -0.015 0.000 2.309 140 L HA 0.947 5.287 4.340 0.000 0.000 0.261 140 L C 0.489 177.460 176.870 0.168 0.000 1.021 140 L CA -0.489 54.400 54.840 0.082 0.000 0.823 140 L CB 1.868 43.998 42.059 0.118 0.000 1.366 140 L HN 0.937 nan 8.230 nan 0.000 0.423 141 G N -0.555 108.444 108.800 0.331 0.000 2.690 141 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 141 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 141 G C -2.057 173.083 174.900 0.400 0.000 1.403 141 G CA -0.287 45.071 45.100 0.429 0.000 0.864 141 G HN 0.567 nan 8.290 nan 0.000 0.480 142 c N 0.371 119.171 118.600 0.333 0.000 2.482 142 c HA 0.686 5.256 4.570 0.000 0.000 0.317 142 c C -0.818 173.363 174.090 0.152 0.000 1.197 142 c CA -0.661 55.747 56.329 0.133 0.000 1.432 142 c CB 0.829 43.275 42.510 -0.106 0.000 2.062 142 c HN 0.743 nan 8.230 nan 0.000 0.471 143 L N 6.061 127.374 121.223 0.151 0.000 2.280 143 L HA 0.674 5.014 4.340 0.000 0.000 0.287 143 L C -0.614 176.337 176.870 0.134 0.000 1.023 143 L CA 0.070 55.021 54.840 0.185 0.000 0.819 143 L CB 1.339 43.550 42.059 0.253 0.000 1.212 143 L HN 0.466 nan 8.230 nan 0.000 0.420 144 V N 6.383 126.378 119.914 0.136 0.000 2.277 144 V HA 0.428 4.548 4.120 0.000 0.000 0.269 144 V C -0.021 176.225 176.094 0.254 0.000 1.036 144 V CA -0.595 61.770 62.300 0.108 0.000 0.821 144 V CB 0.404 32.256 31.823 0.048 0.000 1.052 144 V HN 0.830 nan 8.190 nan 0.000 0.462 145 K N 2.464 122.988 120.400 0.206 0.000 2.375 145 K HA 0.834 5.154 4.320 0.000 0.000 0.249 145 K C 0.363 177.081 176.600 0.196 0.000 0.942 145 K CA -0.316 56.113 56.287 0.235 0.000 0.806 145 K CB 2.202 34.842 32.500 0.233 0.000 1.227 145 K HN 0.767 nan 8.250 nan 0.000 0.430 146 G N 1.574 110.467 108.800 0.155 0.000 2.203 146 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 146 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 146 G C -0.796 174.200 174.900 0.161 0.000 1.058 146 G CA 0.533 45.700 45.100 0.113 0.000 0.781 146 G HN 0.820 nan 8.290 nan 0.000 0.496 147 Y N -1.978 118.363 120.300 0.069 0.000 2.598 147 Y HA 0.903 5.453 4.550 0.000 0.000 0.340 147 Y C -0.657 175.413 175.900 0.283 0.000 1.038 147 Y CA -3.116 54.995 58.100 0.020 0.000 1.100 147 Y CB 1.662 39.995 38.460 -0.211 0.000 1.281 147 Y HN 0.565 nan 8.280 nan 0.000 0.488 148 F N 2.306 122.441 119.950 0.309 0.000 2.669 148 F HA 0.583 5.111 4.527 0.000 0.000 0.315 148 F C -3.071 173.021 175.800 0.487 0.000 1.109 148 F CA -1.948 56.293 58.000 0.403 0.000 1.028 148 F CB 1.938 41.058 39.000 0.200 0.000 1.287 148 F HN 0.423 nan 8.300 nan 0.000 0.452 149 P HA 0.351 nan 4.420 nan 0.000 0.346 149 P C -1.133 176.187 177.300 0.034 0.000 1.306 149 P CA -0.248 62.541 63.100 -0.520 0.000 0.778 149 P CB 0.923 32.274 31.700 -0.582 0.000 1.710 150 E N -0.161 119.915 120.200 -0.207 0.000 2.248 150 E HA 0.443 4.793 4.350 0.000 0.000 0.272 150 E C -1.912 174.649 176.600 -0.065 0.000 1.008 150 E CA -1.220 55.115 56.400 -0.108 0.000 0.856 150 E CB 0.508 30.012 29.700 -0.327 0.000 1.120 150 E HN 0.444 nan 8.360 nan 0.000 0.397 151 P HA 0.385 nan 4.420 nan 0.000 0.320 151 P C -1.129 176.155 177.300 -0.026 0.000 1.236 151 P CA -0.619 62.479 63.100 -0.003 0.000 0.892 151 P CB 1.164 32.843 31.700 -0.035 0.000 1.360 152 V N -2.727 117.105 119.914 -0.138 0.000 2.667 152 V HA 0.793 4.913 4.120 0.000 0.000 0.308 152 V C -0.008 176.014 176.094 -0.119 0.000 1.048 152 V CA -0.594 61.584 62.300 -0.203 0.000 0.928 152 V CB 0.849 32.384 31.823 -0.481 0.000 1.004 152 V HN 0.750 nan 8.190 nan 0.000 0.444 153 T N 0.806 115.302 114.554 -0.097 0.000 2.794 153 T HA 0.766 5.116 4.350 0.000 0.000 0.280 153 T C -0.513 174.137 174.700 -0.083 0.000 0.987 153 T CA -0.635 61.425 62.100 -0.067 0.000 0.993 153 T CB 1.255 70.091 68.868 -0.054 0.000 0.939 153 T HN 0.835 nan 8.240 nan 0.000 0.449 154 V N 3.803 123.680 119.914 -0.061 0.000 2.444 154 V HA 0.711 4.831 4.120 0.000 0.000 0.294 154 V C 0.570 176.634 176.094 -0.050 0.000 1.022 154 V CA -0.716 61.531 62.300 -0.089 0.000 0.850 154 V CB 1.268 33.052 31.823 -0.065 0.000 0.992 154 V HN 1.258 nan 8.190 nan 0.000 0.426 155 T N 0.377 114.863 114.554 -0.114 0.000 2.910 155 T HA 0.751 5.101 4.350 0.000 0.000 0.287 155 T C -1.513 173.107 174.700 -0.133 0.000 1.050 155 T CA -0.696 61.395 62.100 -0.014 0.000 1.011 155 T CB 2.049 70.914 68.868 -0.006 0.000 1.195 155 T HN 0.435 nan 8.240 nan 0.000 0.540 156 W N 1.017 122.307 121.300 -0.018 0.000 2.554 156 W HA 0.519 5.179 4.660 0.000 0.000 0.324 156 W C -0.292 176.220 176.519 -0.012 0.000 1.018 156 W CA -0.433 56.905 57.345 -0.012 0.000 1.243 156 W CB 0.658 30.110 29.460 -0.013 0.000 1.345 156 W HN 0.882 nan 8.180 nan 0.000 0.441 157 N N 1.853 120.637 118.700 0.140 0.000 2.738 157 N HA -0.238 4.502 4.740 0.000 0.000 0.249 157 N C 0.226 175.770 175.510 0.058 0.000 1.047 157 N CA 1.532 54.635 53.050 0.089 0.000 0.707 157 N CB -1.721 36.832 38.487 0.110 0.000 0.937 157 N HN 0.486 nan 8.380 nan 0.000 0.545 158 S N -3.219 112.498 115.700 0.029 0.000 3.581 158 S HA -0.118 4.352 4.470 0.000 0.000 0.354 158 S C 1.591 176.209 174.600 0.029 0.000 1.059 158 S CA 1.627 59.836 58.200 0.015 0.000 1.060 158 S CB -1.684 61.521 63.200 0.007 0.000 0.908 158 S HN 1.818 nan 8.310 nan 0.000 0.475 159 G N -0.291 108.542 108.800 0.055 0.000 2.284 159 G HA2 -0.358 3.602 3.960 0.000 0.000 0.230 159 G HA3 -0.358 3.602 3.960 0.000 0.000 0.230 159 G C 0.980 175.911 174.900 0.051 0.000 1.021 159 G CA 0.580 45.712 45.100 0.053 0.000 0.619 159 G HN 0.972 nan 8.290 nan 0.000 0.510 160 S N -0.138 115.591 115.700 0.049 0.000 2.423 160 S HA 0.008 4.478 4.470 0.000 0.000 0.238 160 S C 1.118 175.741 174.600 0.038 0.000 1.028 160 S CA 1.011 59.234 58.200 0.038 0.000 1.000 160 S CB -0.104 63.119 63.200 0.038 0.000 0.797 160 S HN 0.475 nan 8.310 nan 0.000 0.487 161 L N 2.077 123.341 121.223 0.069 0.000 2.321 161 L HA 0.234 4.574 4.340 0.000 0.000 0.272 161 L C 0.785 177.670 176.870 0.026 0.000 1.050 161 L CA -0.321 54.542 54.840 0.039 0.000 0.893 161 L CB 0.964 43.065 42.059 0.070 0.000 1.272 161 L HN 0.238 nan 8.230 nan 0.000 0.435 162 S N -0.663 115.029 115.700 -0.013 0.000 2.502 162 S HA 0.069 4.539 4.470 0.000 0.000 0.215 162 S C 0.719 175.274 174.600 -0.074 0.000 1.009 162 S CA -0.318 57.867 58.200 -0.024 0.000 0.908 162 S CB 0.595 63.786 63.200 -0.014 0.000 0.801 162 S HN 0.439 nan 8.310 nan 0.000 0.505 163 S N -0.267 115.373 115.700 -0.099 0.000 2.482 163 S HA 0.612 5.082 4.470 0.000 0.000 0.303 163 S C 0.722 175.212 174.600 -0.182 0.000 1.091 163 S CA 0.288 58.410 58.200 -0.130 0.000 1.057 163 S CB 1.043 64.189 63.200 -0.091 0.000 1.031 163 S HN 1.229 nan 8.310 nan 0.000 0.485 164 G N 2.037 110.692 108.800 -0.242 0.000 2.218 164 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 164 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 164 G C 0.242 174.899 174.900 -0.404 0.000 0.994 164 G CA -0.024 44.910 45.100 -0.277 0.000 0.637 164 G HN 1.567 nan 8.290 nan 0.000 0.505 165 V N 0.821 120.488 119.914 -0.412 0.000 2.732 165 V HA 0.751 4.871 4.120 0.000 0.000 0.297 165 V C -0.097 175.717 176.094 -0.468 0.000 1.060 165 V CA -0.196 61.860 62.300 -0.406 0.000 1.038 165 V CB 1.127 32.789 31.823 -0.268 0.000 1.003 165 V HN 0.403 nan 8.190 nan 0.000 0.481 166 H N 2.600 121.581 119.070 -0.148 0.000 3.108 166 H HA 0.454 5.011 4.556 0.000 0.000 0.329 166 H C -0.814 174.306 175.328 -0.347 0.000 0.978 166 H CA -0.479 55.398 56.048 -0.286 0.000 1.413 166 H CB 1.751 31.319 29.762 -0.322 0.000 1.670 166 H HN 0.713 nan 8.280 nan 0.000 0.512 167 T N 4.750 119.176 114.554 -0.214 0.000 2.821 167 T HA 0.230 4.581 4.350 0.000 0.000 0.307 167 T C -0.229 174.327 174.700 -0.240 0.000 1.034 167 T CA -0.645 61.381 62.100 -0.124 0.000 0.953 167 T CB -0.155 68.733 68.868 0.034 0.000 0.968 167 T HN 0.215 nan 8.240 nan 0.000 0.462 168 F N 3.642 123.670 119.950 0.130 0.000 2.506 168 F HA 0.306 4.833 4.527 0.000 0.000 0.351 168 F C -1.641 174.215 175.800 0.093 0.000 1.136 168 F CA -2.123 55.935 58.000 0.097 0.000 1.298 168 F CB -0.250 38.800 39.000 0.084 0.000 1.145 168 F HN 0.316 nan 8.300 nan 0.000 0.593 169 P HA 0.129 nan 4.420 nan 0.000 0.268 169 P C -0.907 176.504 177.300 0.185 0.000 1.205 169 P CA -0.171 63.032 63.100 0.172 0.000 0.771 169 P CB 0.524 32.312 31.700 0.147 0.000 0.858 170 A N 3.228 126.137 122.820 0.149 0.000 2.511 170 A HA 0.286 4.606 4.320 0.000 0.000 0.242 170 A C -0.026 177.667 177.584 0.183 0.000 1.069 170 A CA -0.058 52.078 52.037 0.164 0.000 0.763 170 A CB -0.047 18.996 19.000 0.070 0.000 1.001 170 A HN 0.458 nan 8.150 nan 0.000 0.498 171 V N 4.799 124.823 119.914 0.183 0.000 2.417 171 V HA 0.493 4.613 4.120 0.000 0.000 0.291 171 V C -0.686 175.483 176.094 0.125 0.000 1.024 171 V CA -0.854 61.533 62.300 0.145 0.000 0.861 171 V CB 1.343 33.220 31.823 0.091 0.000 0.985 171 V HN 0.824 nan 8.190 nan 0.000 0.436 172 L N 7.726 129.000 121.223 0.085 0.000 2.334 172 L HA 0.502 4.843 4.340 0.000 0.000 0.286 172 L C 0.025 176.848 176.870 -0.079 0.000 1.108 172 L CA 0.572 55.355 54.840 -0.096 0.000 0.875 172 L CB 0.373 42.365 42.059 -0.112 0.000 1.246 172 L HN 0.911 nan 8.230 nan 0.000 0.439 173 Q N 1.521 121.267 119.800 -0.089 0.000 2.397 173 Q HA 0.662 5.002 4.340 0.000 0.000 0.275 173 Q C 0.047 176.003 176.000 -0.073 0.000 1.090 173 Q CA -0.618 55.151 55.803 -0.056 0.000 0.809 173 Q CB 1.606 30.332 28.738 -0.020 0.000 1.362 173 Q HN 0.302 nan 8.270 nan 0.000 0.431 174 S N 1.419 117.083 115.700 -0.059 0.000 3.635 174 S HA -0.248 4.222 4.470 0.000 0.000 0.328 174 S C 0.288 174.833 174.600 -0.091 0.000 1.135 174 S CA 1.298 59.463 58.200 -0.058 0.000 0.942 174 S CB -1.667 61.511 63.200 -0.037 0.000 0.930 174 S HN 1.161 nan 8.310 nan 0.000 0.512 175 D N -1.421 118.908 120.400 -0.118 0.000 3.006 175 D HA -0.221 4.420 4.640 0.000 0.000 0.208 175 D C -0.138 176.025 176.300 -0.228 0.000 1.116 175 D CA 2.171 56.074 54.000 -0.163 0.000 0.998 175 D CB -0.806 39.909 40.800 -0.141 0.000 1.124 175 D HN 0.731 nan 8.370 nan 0.000 0.413 176 L N -0.781 120.311 121.223 -0.218 0.000 2.283 176 L HA 0.587 4.927 4.340 0.000 0.000 0.259 176 L C 0.083 176.736 176.870 -0.361 0.000 1.027 176 L CA -1.245 53.464 54.840 -0.219 0.000 0.828 176 L CB 1.138 43.152 42.059 -0.076 0.000 1.380 176 L HN -0.164 nan 8.230 nan 0.000 0.425 177 Y N -0.732 119.397 120.300 -0.285 0.000 2.392 177 Y HA 0.583 5.133 4.550 0.000 0.000 0.323 177 Y C 0.170 175.822 175.900 -0.412 0.000 1.291 177 Y CA -0.437 57.352 58.100 -0.518 0.000 1.345 177 Y CB 1.549 39.354 38.460 -1.092 0.000 1.320 177 Y HN 0.349 nan 8.280 nan 0.000 0.518 178 T N 2.815 117.367 114.554 -0.003 0.000 3.295 178 T HA 0.541 4.891 4.350 0.000 0.000 0.331 178 T C -1.550 173.291 174.700 0.236 0.000 1.142 178 T CA -0.747 61.447 62.100 0.157 0.000 1.078 178 T CB 0.918 69.857 68.868 0.118 0.000 1.150 178 T HN 0.505 nan 8.240 nan 0.000 0.465 179 L N 0.405 121.820 121.223 0.321 0.000 2.301 179 L HA 1.089 5.429 4.340 0.000 0.000 0.249 179 L C -0.423 176.600 176.870 0.256 0.000 1.069 179 L CA -1.010 54.000 54.840 0.282 0.000 0.865 179 L CB 1.484 43.719 42.059 0.294 0.000 1.467 179 L HN 0.695 nan 8.230 nan 0.000 0.419 180 S N -1.109 114.769 115.700 0.296 0.000 2.596 180 S HA 0.889 5.360 4.470 0.000 0.000 0.270 180 S C -0.865 173.978 174.600 0.404 0.000 1.155 180 S CA -0.294 58.091 58.200 0.308 0.000 0.827 180 S CB 1.262 64.621 63.200 0.264 0.000 1.130 180 S HN 1.203 nan 8.310 nan 0.000 0.467 181 S N 0.371 116.311 115.700 0.399 0.000 2.546 181 S HA 0.859 5.329 4.470 0.000 0.000 0.274 181 S C -1.182 173.717 174.600 0.498 0.000 1.121 181 S CA -0.158 58.305 58.200 0.439 0.000 0.887 181 S CB 1.474 64.959 63.200 0.474 0.000 1.094 181 S HN 1.748 nan 8.310 nan 0.000 0.474 182 S N 1.855 117.759 115.700 0.340 0.000 2.549 182 S HA 0.840 5.310 4.470 0.000 0.000 0.280 182 S C -1.103 173.344 174.600 -0.255 0.000 1.109 182 S CA -0.682 57.606 58.200 0.147 0.000 0.905 182 S CB 1.420 64.756 63.200 0.226 0.000 1.081 182 S HN 1.070 nan 8.310 nan 0.000 0.477 183 V N 1.126 120.684 119.914 -0.594 0.000 2.914 183 V HA 0.847 4.967 4.120 0.000 0.000 0.314 183 V C -1.049 174.816 176.094 -0.381 0.000 1.084 183 V CA -0.124 61.703 62.300 -0.789 0.000 0.963 183 V CB 2.354 33.260 31.823 -1.527 0.000 1.025 183 V HN 1.125 nan 8.190 nan 0.000 0.432 184 T N 4.690 119.077 114.554 -0.278 0.000 2.890 184 T HA 0.607 4.957 4.350 0.000 0.000 0.295 184 T C -0.866 173.753 174.700 -0.135 0.000 0.993 184 T CA -0.248 61.761 62.100 -0.150 0.000 0.979 184 T CB 1.089 69.907 68.868 -0.084 0.000 0.967 184 T HN 1.042 nan 8.240 nan 0.000 0.441 185 V N 2.662 122.514 119.914 -0.103 0.000 2.960 185 V HA 0.829 4.949 4.120 0.000 0.000 0.315 185 V C -2.943 173.126 176.094 -0.043 0.000 1.087 185 V CA -3.327 58.929 62.300 -0.074 0.000 0.982 185 V CB 1.560 33.343 31.823 -0.067 0.000 1.039 185 V HN 0.456 nan 8.190 nan 0.000 0.437 186 P HA 0.199 nan 4.420 nan 0.000 0.269 186 P C 0.894 178.187 177.300 -0.012 0.000 1.215 186 P CA 0.207 63.295 63.100 -0.019 0.000 0.780 186 P CB 0.575 32.265 31.700 -0.016 0.000 0.898 187 S N 0.449 116.145 115.700 -0.007 0.000 2.461 187 S HA -0.189 4.281 4.470 0.000 0.000 0.246 187 S C 1.639 176.240 174.600 0.001 0.000 1.007 187 S CA 1.869 60.068 58.200 -0.002 0.000 0.976 187 S CB -0.849 62.351 63.200 -0.000 0.000 0.763 187 S HN 0.678 nan 8.310 nan 0.000 0.508 188 S N 1.602 117.302 115.700 0.000 0.000 2.427 188 S HA 0.093 4.564 4.470 0.000 0.000 0.224 188 S C -0.816 173.787 174.600 0.006 0.000 1.047 188 S CA 0.090 58.292 58.200 0.003 0.000 0.953 188 S CB -1.372 61.830 63.200 0.002 0.000 0.824 188 S HN 0.466 nan 8.310 nan 0.000 0.502 189 P HA 0.165 nan 4.420 nan 0.000 0.257 189 P C 1.131 178.439 177.300 0.014 0.000 1.281 189 P CA 0.041 63.145 63.100 0.008 0.000 0.826 189 P CB 0.080 31.782 31.700 0.003 0.000 1.237 190 R N 2.012 122.520 120.500 0.013 0.000 2.062 190 R HA -0.044 4.297 4.340 0.000 0.000 0.231 190 R C -0.881 175.439 176.300 0.033 0.000 1.136 190 R CA 2.141 58.254 56.100 0.021 0.000 0.948 190 R CB -1.711 28.599 30.300 0.016 0.000 0.845 190 R HN 0.197 nan 8.270 nan 0.000 0.430 191 P HA 0.145 nan 4.420 nan 0.000 0.228 191 P C 1.317 178.633 177.300 0.027 0.000 1.132 191 P CA 1.021 64.139 63.100 0.031 0.000 0.922 191 P CB 0.158 31.874 31.700 0.026 0.000 0.943 192 S N -0.054 115.659 115.700 0.021 0.000 2.348 192 S HA -0.082 4.388 4.470 0.000 0.000 0.221 192 S C 1.176 175.789 174.600 0.021 0.000 1.033 192 S CA 0.851 59.062 58.200 0.018 0.000 1.010 192 S CB -1.103 62.106 63.200 0.014 0.000 0.891 192 S HN 0.078 nan 8.310 nan 0.000 0.442 193 E N 1.697 121.911 120.200 0.022 0.000 2.376 193 E HA 0.377 4.727 4.350 0.000 0.000 0.254 193 E C 0.103 176.724 176.600 0.035 0.000 1.213 193 E CA 0.153 56.568 56.400 0.025 0.000 0.945 193 E CB 0.673 30.388 29.700 0.024 0.000 1.057 193 E HN 0.542 nan 8.360 nan 0.000 0.479 194 T N -2.457 112.122 114.554 0.041 0.000 2.824 194 T HA 0.539 4.889 4.350 0.000 0.000 0.282 194 T C -0.623 174.123 174.700 0.075 0.000 0.993 194 T CA -0.827 61.304 62.100 0.052 0.000 0.967 194 T CB 0.884 69.777 68.868 0.042 0.000 0.960 194 T HN 0.099 nan 8.240 nan 0.000 0.441 195 V N 3.853 123.830 119.914 0.105 0.000 2.448 195 V HA 0.826 4.946 4.120 0.000 0.000 0.295 195 V C 0.472 176.682 176.094 0.194 0.000 1.025 195 V CA -0.677 61.728 62.300 0.176 0.000 0.859 195 V CB 1.186 33.130 31.823 0.203 0.000 0.988 195 V HN 1.246 nan 8.190 nan 0.000 0.431 196 T N 0.597 115.261 114.554 0.184 0.000 2.909 196 T HA 0.581 4.932 4.350 0.000 0.000 0.299 196 T C -0.474 174.146 174.700 -0.133 0.000 1.073 196 T CA -0.719 61.403 62.100 0.037 0.000 0.999 196 T CB 1.506 70.372 68.868 -0.004 0.000 1.098 196 T HN 1.154 nan 8.240 nan 0.000 0.477 197 c N 2.692 121.029 118.600 -0.439 0.000 2.382 197 c HA 0.846 5.416 4.570 0.000 0.000 0.327 197 c C -0.529 173.286 174.090 -0.459 0.000 1.250 197 c CA -0.797 55.018 56.329 -0.856 0.000 1.707 197 c CB -0.684 40.998 42.510 -1.381 0.000 2.272 197 c HN 0.965 nan 8.230 nan 0.000 0.506 198 N N 2.614 121.081 118.700 -0.389 0.000 2.417 198 N HA 0.632 5.372 4.740 0.000 0.000 0.274 198 N C -0.907 174.472 175.510 -0.219 0.000 0.987 198 N CA -0.547 52.364 53.050 -0.232 0.000 0.912 198 N CB 1.888 40.286 38.487 -0.147 0.000 1.177 198 N HN 0.650 nan 8.380 nan 0.000 0.490 199 V N 0.502 120.304 119.914 -0.186 0.000 2.667 199 V HA 0.932 5.052 4.120 0.000 0.000 0.308 199 V C -0.147 175.874 176.094 -0.122 0.000 1.048 199 V CA -0.885 61.315 62.300 -0.166 0.000 0.928 199 V CB 1.463 33.177 31.823 -0.182 0.000 1.004 199 V HN 0.816 nan 8.190 nan 0.000 0.444 200 A N 1.900 124.657 122.820 -0.105 0.000 2.455 200 A HA 0.686 5.006 4.320 0.000 0.000 0.300 200 A C -1.154 176.412 177.584 -0.031 0.000 1.040 200 A CA -0.514 51.486 52.037 -0.062 0.000 0.697 200 A CB 1.390 20.355 19.000 -0.058 0.000 1.265 200 A HN 0.994 nan 8.150 nan 0.000 0.407 201 H N 3.873 122.867 119.070 -0.127 0.000 2.708 201 H HA 0.330 4.887 4.556 0.000 0.000 0.320 201 H C -2.288 172.998 175.328 -0.070 0.000 0.991 201 H CA -1.997 53.973 56.048 -0.129 0.000 1.243 201 H CB 2.073 31.766 29.762 -0.116 0.000 1.446 201 H HN 0.364 nan 8.280 nan 0.000 0.502 202 P HA -0.160 nan 4.420 nan 0.000 0.211 202 P C 1.459 178.581 177.300 -0.297 0.000 1.179 202 P CA 2.175 65.139 63.100 -0.227 0.000 0.910 202 P CB 0.081 31.678 31.700 -0.171 0.000 0.785 203 A N 0.240 122.781 122.820 -0.465 0.000 1.916 203 A HA -0.324 3.996 4.320 0.000 0.000 0.224 203 A C 2.249 179.745 177.584 -0.147 0.000 1.366 203 A CA 3.455 55.307 52.037 -0.309 0.000 0.692 203 A CB -1.959 16.836 19.000 -0.342 0.000 0.841 203 A HN 0.404 nan 8.150 nan 0.000 0.480 204 S N -2.178 113.453 115.700 -0.115 0.000 2.634 204 S HA 0.326 4.796 4.470 0.000 0.000 0.221 204 S C 0.600 175.225 174.600 0.041 0.000 0.952 204 S CA 0.886 59.128 58.200 0.069 0.000 0.930 204 S CB -0.363 62.990 63.200 0.255 0.000 0.780 204 S HN 1.012 nan 8.310 nan 0.000 0.498 205 S N 0.761 116.454 115.700 -0.011 0.000 3.521 205 S HA -0.138 4.332 4.470 0.000 0.000 0.362 205 S C 0.127 174.733 174.600 0.010 0.000 1.044 205 S CA 1.069 59.264 58.200 -0.008 0.000 1.091 205 S CB -2.139 61.059 63.200 -0.004 0.000 0.908 205 S HN 0.774 nan 8.310 nan 0.000 0.473 206 T N 1.982 116.557 114.554 0.035 0.000 2.767 206 T HA 0.547 4.897 4.350 0.000 0.000 0.284 206 T C -0.121 174.581 174.700 0.002 0.000 0.973 206 T CA -0.397 61.721 62.100 0.030 0.000 0.996 206 T CB 1.046 69.949 68.868 0.058 0.000 0.927 206 T HN 0.264 nan 8.240 nan 0.000 0.456 207 K N 1.942 122.329 120.400 -0.021 0.000 2.513 207 K HA 0.714 5.035 4.320 0.000 0.000 0.251 207 K C -1.173 175.395 176.600 -0.052 0.000 0.939 207 K CA -0.903 55.359 56.287 -0.042 0.000 0.793 207 K CB 2.219 34.696 32.500 -0.039 0.000 1.241 207 K HN 0.448 nan 8.250 nan 0.000 0.431 208 V N -1.906 117.963 119.914 -0.075 0.000 3.087 208 V HA 0.628 4.748 4.120 0.000 0.000 0.306 208 V C -1.569 174.466 176.094 -0.098 0.000 1.187 208 V CA -0.894 61.359 62.300 -0.078 0.000 0.999 208 V CB 2.319 34.092 31.823 -0.083 0.000 1.049 208 V HN 0.639 nan 8.190 nan 0.000 0.431 209 D N 2.156 122.505 120.400 -0.084 0.000 2.192 209 D HA 0.651 5.292 4.640 0.000 0.000 0.246 209 D C -0.796 175.451 176.300 -0.088 0.000 1.042 209 D CA -0.308 53.635 54.000 -0.095 0.000 0.847 209 D CB 2.215 42.975 40.800 -0.066 0.000 1.186 209 D HN 0.571 nan 8.370 nan 0.000 0.461 210 K N 1.336 121.669 120.400 -0.111 0.000 2.559 210 K HA 0.198 4.518 4.320 0.000 0.000 0.249 210 K C -0.442 176.123 176.600 -0.058 0.000 0.958 210 K CA -0.602 55.637 56.287 -0.079 0.000 0.901 210 K CB 1.392 33.837 32.500 -0.092 0.000 1.124 210 K HN 0.169 nan 8.250 nan 0.000 0.437 211 K N 4.064 124.453 120.400 -0.017 0.000 2.202 211 K HA 0.307 4.627 4.320 0.000 0.000 0.264 211 K C -0.421 176.202 176.600 0.039 0.000 1.010 211 K CA -0.355 55.940 56.287 0.013 0.000 0.940 211 K CB 0.598 33.109 32.500 0.017 0.000 0.983 211 K HN 0.529 nan 8.250 nan 0.000 0.475 212 I N 6.283 126.895 120.570 0.070 0.000 2.339 212 I HA 0.108 4.278 4.170 0.000 0.000 0.290 212 I C 0.807 176.968 176.117 0.073 0.000 0.994 212 I CA -0.890 60.464 61.300 0.090 0.000 1.191 212 I CB 0.916 39.005 38.000 0.147 0.000 1.343 212 I HN 0.657 nan 8.210 nan 0.000 0.458 213 I N 0.000 120.608 120.570 0.063 0.000 2.984 213 I HA 0.000 4.170 4.170 0.000 0.000 0.288 213 I CA 0.000 61.330 61.300 0.050 0.000 1.566 213 I CB 0.000 38.030 38.000 0.050 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494