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 3mff_1_A DATA FIRST_RESID 11 DATA SEQUENCE QVRQSPQSLT VWEGETTILN cSYENSAFDY FPWYQQFPGE GPALLIAIRS DATA SEQUENCE VSDKKEDGRF TIFFNKREKK LSLHITDSQP GDSATYFcAA TGANTGKLTF DATA SEQUENCE GHGTILRVHP NIQNPDPAVY QLRDSKSSDK SVcLFTDFDS XXXXXXXKDS DATA SEQUENCE DVYITDATVL DMRSMDFKSN SAVAWSNKSD FAcANAFNNS IIPEDTFFPS 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.154 176.000 0.257 0.000 1.003 11 Q CA 0.000 55.904 55.803 0.168 0.000 1.022 11 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 12 V N 2.980 122.996 119.914 0.169 0.000 2.448 12 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 12 V C -0.201 175.922 176.094 0.049 0.000 1.025 12 V CA -0.641 61.754 62.300 0.157 0.000 0.859 12 V CB 1.871 33.733 31.823 0.065 0.000 0.988 12 V HN 0.496 nan 8.190 nan 0.000 0.431 13 R N 3.744 124.282 120.500 0.064 0.000 2.437 13 R HA 0.611 4.951 4.340 -0.000 0.000 0.310 13 R C -0.864 175.461 176.300 0.043 0.000 0.955 13 R CA -0.625 55.483 56.100 0.012 0.000 0.851 13 R CB 2.338 32.646 30.300 0.014 0.000 1.161 13 R HN 0.703 nan 8.270 nan 0.000 0.446 14 Q N 0.906 120.730 119.800 0.040 0.000 2.301 14 Q HA 0.531 4.871 4.340 -0.000 0.000 0.267 14 Q C -0.728 175.318 176.000 0.077 0.000 1.035 14 Q CA -0.803 55.049 55.803 0.081 0.000 0.856 14 Q CB 2.557 31.354 28.738 0.097 0.000 1.337 14 Q HN 0.705 nan 8.270 nan 0.000 0.450 15 S N 0.034 115.790 115.700 0.092 0.000 2.556 15 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 15 S C -2.854 171.784 174.600 0.064 0.000 1.135 15 S CA -1.406 56.833 58.200 0.066 0.000 0.858 15 S CB 1.897 65.124 63.200 0.046 0.000 1.114 15 S HN 0.334 nan 8.310 nan 0.000 0.468 16 P HA 0.276 nan 4.420 nan 0.000 0.277 16 P C 0.323 177.645 177.300 0.037 0.000 1.271 16 P CA -0.357 62.761 63.100 0.030 0.000 0.795 16 P CB 0.595 32.301 31.700 0.010 0.000 1.101 17 Q N -0.595 119.225 119.800 0.034 0.000 2.181 17 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 17 Q C 0.627 176.635 176.000 0.014 0.000 0.980 17 Q CA 1.473 57.298 55.803 0.036 0.000 0.862 17 Q CB -0.018 28.743 28.738 0.039 0.000 0.905 17 Q HN 0.655 nan 8.270 nan 0.000 0.429 18 S N -1.352 114.348 115.700 -0.000 0.000 2.567 18 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 18 S C -1.591 172.983 174.600 -0.042 0.000 1.152 18 S CA -1.072 57.112 58.200 -0.027 0.000 0.835 18 S CB 1.820 64.998 63.200 -0.036 0.000 1.115 18 S HN 0.081 nan 8.310 nan 0.000 0.459 19 L N 0.965 122.141 121.223 -0.078 0.000 2.513 19 L HA 0.778 5.118 4.340 -0.000 0.000 0.261 19 L C -1.202 175.568 176.870 -0.167 0.000 0.945 19 L CA 0.218 55.001 54.840 -0.094 0.000 0.848 19 L CB 2.248 44.260 42.059 -0.078 0.000 1.334 19 L HN 0.980 nan 8.230 nan 0.000 0.407 20 T N 3.403 117.848 114.554 -0.180 0.000 2.824 20 T HA 0.805 5.155 4.350 -0.000 0.000 0.282 20 T C -1.051 173.501 174.700 -0.248 0.000 0.993 20 T CA -0.397 61.523 62.100 -0.300 0.000 0.967 20 T CB 1.728 70.408 68.868 -0.313 0.000 0.960 20 T HN 0.401 nan 8.240 nan 0.000 0.441 21 V N 2.309 122.032 119.914 -0.319 0.000 3.130 21 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 21 V C -1.446 174.487 176.094 -0.268 0.000 1.158 21 V CA -1.083 61.108 62.300 -0.182 0.000 1.029 21 V CB 2.457 34.217 31.823 -0.104 0.000 1.057 21 V HN 0.915 nan 8.190 nan 0.000 0.436 22 W N 1.178 122.500 121.300 0.037 0.000 2.496 22 W HA 0.511 5.171 4.660 0.000 0.000 0.327 22 W C 0.431 176.976 176.519 0.043 0.000 1.086 22 W CA -0.250 57.138 57.345 0.073 0.000 1.222 22 W CB 0.710 30.200 29.460 0.050 0.000 1.304 22 W HN 0.596 nan 8.180 nan 0.000 0.547 23 E N 1.329 121.708 120.200 0.299 0.000 2.608 23 E HA 0.157 4.506 4.350 -0.000 0.000 0.259 23 E C 1.221 177.917 176.600 0.160 0.000 0.951 23 E CA 1.801 58.314 56.400 0.188 0.000 0.945 23 E CB 0.152 29.962 29.700 0.183 0.000 0.916 23 E HN 0.778 nan 8.360 nan 0.000 0.477 24 G N 3.688 112.542 108.800 0.090 0.000 2.279 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 24 G C 0.121 175.044 174.900 0.038 0.000 1.015 24 G CA 0.190 45.324 45.100 0.056 0.000 0.621 24 G HN 0.609 nan 8.290 nan 0.000 0.506 25 E N 1.034 121.271 120.200 0.061 0.000 2.392 25 E HA 0.467 4.817 4.350 -0.000 0.000 0.256 25 E C -0.081 176.510 176.600 -0.015 0.000 1.145 25 E CA 0.246 56.667 56.400 0.035 0.000 0.929 25 E CB 0.496 30.241 29.700 0.075 0.000 0.998 25 E HN 0.147 nan 8.360 nan 0.000 0.442 26 T N 2.036 116.568 114.554 -0.036 0.000 2.749 26 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 26 T C -0.271 174.359 174.700 -0.115 0.000 0.936 26 T CA -0.337 61.717 62.100 -0.077 0.000 1.060 26 T CB 0.752 69.578 68.868 -0.070 0.000 0.904 26 T HN 0.279 nan 8.240 nan 0.000 0.500 27 T N 4.683 119.148 114.554 -0.149 0.000 2.806 27 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 27 T C 0.178 174.723 174.700 -0.258 0.000 0.966 27 T CA -0.448 61.543 62.100 -0.182 0.000 1.060 27 T CB 0.316 69.071 68.868 -0.189 0.000 0.927 27 T HN 0.415 nan 8.240 nan 0.000 0.485 28 I N 3.934 124.341 120.570 -0.271 0.000 2.418 28 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 28 I C -0.802 175.206 176.117 -0.182 0.000 1.008 28 I CA -0.814 60.276 61.300 -0.349 0.000 1.104 28 I CB 1.517 39.232 38.000 -0.475 0.000 1.264 28 I HN 0.325 nan 8.210 nan 0.000 0.438 29 L N 6.412 127.555 121.223 -0.134 0.000 2.325 29 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 29 L C -0.375 176.598 176.870 0.172 0.000 1.004 29 L CA -0.626 54.214 54.840 -0.000 0.000 0.823 29 L CB 1.094 43.126 42.059 -0.045 0.000 1.236 29 L HN 0.528 nan 8.230 nan 0.000 0.415 30 N N 1.786 120.603 118.700 0.196 0.000 2.487 30 N HA 0.526 5.266 4.740 -0.000 0.000 0.292 30 N C -1.023 174.659 175.510 0.288 0.000 1.108 30 N CA -0.321 52.864 53.050 0.224 0.000 0.956 30 N CB 2.350 40.906 38.487 0.114 0.000 1.176 30 N HN 0.531 nan 8.380 nan 0.000 0.484 31 c N 0.640 119.404 118.600 0.273 0.000 3.086 31 c HA 0.766 5.336 4.570 -0.000 0.000 0.311 31 c C -0.973 173.215 174.090 0.163 0.000 1.260 31 c CA -0.297 56.151 56.329 0.199 0.000 1.426 31 c CB 0.817 43.432 42.510 0.176 0.000 1.826 31 c HN 0.902 nan 8.230 nan 0.000 0.474 32 S N 2.355 118.145 115.700 0.150 0.000 2.550 32 S HA 0.852 5.322 4.470 -0.000 0.000 0.270 32 S C -1.393 173.347 174.600 0.233 0.000 1.145 32 S CA -0.618 57.653 58.200 0.117 0.000 0.852 32 S CB 1.433 64.641 63.200 0.013 0.000 1.119 32 S HN 1.621 nan 8.310 nan 0.000 0.465 33 Y N -2.292 118.099 120.300 0.151 0.000 2.504 33 Y HA 0.889 5.439 4.550 -0.000 0.000 0.344 33 Y C 0.622 176.610 175.900 0.146 0.000 1.023 33 Y CA -0.542 57.713 58.100 0.258 0.000 1.020 33 Y CB 0.744 39.547 38.460 0.571 0.000 1.282 33 Y HN 0.690 nan 8.280 nan 0.000 0.454 34 E N 1.536 121.846 120.200 0.184 0.000 2.250 34 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 34 E C -0.065 176.513 176.600 -0.037 0.000 0.986 34 E CA 0.804 57.215 56.400 0.018 0.000 0.849 34 E CB -0.002 29.710 29.700 0.019 0.000 0.797 34 E HN 0.567 nan 8.360 nan 0.000 0.482 35 N N 0.905 119.524 118.700 -0.134 0.000 2.420 35 N HA 0.048 4.788 4.740 -0.000 0.000 0.249 35 N C 0.580 175.983 175.510 -0.178 0.000 1.033 35 N CA 0.469 53.273 53.050 -0.410 0.000 0.944 35 N CB 1.374 39.181 38.487 -1.133 0.000 1.113 35 N HN 0.208 nan 8.380 nan 0.000 0.502 36 S N 1.864 117.557 115.700 -0.012 0.000 2.660 36 S HA 0.046 4.516 4.470 -0.000 0.000 0.223 36 S C 1.258 175.930 174.600 0.120 0.000 0.963 36 S CA 0.211 58.507 58.200 0.161 0.000 0.932 36 S CB 0.071 63.328 63.200 0.096 0.000 0.775 36 S HN 0.499 nan 8.310 nan 0.000 0.531 37 A N 0.395 123.198 122.820 -0.030 0.000 2.308 37 A HA 0.474 4.794 4.320 -0.000 0.000 0.217 37 A C 0.116 177.736 177.584 0.060 0.000 1.216 37 A CA -0.447 51.589 52.037 -0.001 0.000 0.864 37 A CB -0.328 18.645 19.000 -0.045 0.000 0.902 37 A HN 0.433 nan 8.150 nan 0.000 0.499 38 F N 1.365 121.322 119.950 0.012 0.000 2.529 38 F HA 0.310 4.837 4.527 -0.000 0.000 0.365 38 F C 0.966 176.647 175.800 -0.198 0.000 1.102 38 F CA -0.289 57.574 58.000 -0.228 0.000 1.271 38 F CB 0.778 39.496 39.000 -0.471 0.000 1.120 38 F HN 0.426 nan 8.300 nan 0.000 0.579 39 D N -0.093 120.214 120.400 -0.154 0.000 2.516 39 D HA 0.059 4.699 4.640 -0.000 0.000 0.241 39 D C -0.844 175.351 176.300 -0.175 0.000 1.246 39 D CA -0.029 53.934 54.000 -0.062 0.000 0.808 39 D CB -0.561 40.257 40.800 0.031 0.000 1.147 39 D HN 0.284 nan 8.370 nan 0.000 0.527 40 Y N 0.550 120.404 120.300 -0.745 0.000 2.396 40 Y HA 0.554 5.104 4.550 -0.000 0.000 0.332 40 Y C -2.124 173.217 175.900 -0.931 0.000 1.034 40 Y CA -1.748 56.003 58.100 -0.580 0.000 1.057 40 Y CB 1.330 39.584 38.460 -0.343 0.000 1.220 40 Y HN -0.184 nan 8.280 nan 0.000 0.440 41 F N 7.970 127.425 119.950 -0.823 0.000 2.691 41 F HA 0.444 4.971 4.527 -0.000 0.000 0.371 41 F C -2.618 172.810 175.800 -0.621 0.000 1.159 41 F CA -1.928 55.689 58.000 -0.637 0.000 1.174 41 F CB 1.272 40.050 39.000 -0.370 0.000 1.419 41 F HN 0.252 nan 8.300 nan 0.000 0.514 42 P HA 0.212 nan 4.420 nan 0.000 0.286 42 P C -1.174 176.107 177.300 -0.031 0.000 1.261 42 P CA -0.447 62.508 63.100 -0.240 0.000 0.821 42 P CB 1.167 32.776 31.700 -0.152 0.000 1.013 43 W N 1.774 123.074 121.300 -0.000 0.000 2.478 43 W HA 0.432 5.092 4.660 0.000 0.000 0.318 43 W C -0.394 176.174 176.519 0.083 0.000 1.062 43 W CA 0.082 57.511 57.345 0.140 0.000 1.210 43 W CB 0.905 30.433 29.460 0.114 0.000 1.325 43 W HN 0.299 nan 8.180 nan 0.000 0.496 44 Y N 1.898 122.409 120.300 0.352 0.000 2.360 44 Y HA 0.303 4.853 4.550 0.000 0.000 0.337 44 Y C 0.316 176.320 175.900 0.172 0.000 1.039 44 Y CA -0.976 57.277 58.100 0.256 0.000 1.109 44 Y CB 1.731 40.375 38.460 0.308 0.000 1.201 44 Y HN 0.276 nan 8.280 nan 0.000 0.458 45 Q N 3.778 123.585 119.800 0.012 0.000 2.322 45 Q HA 0.291 4.631 4.340 -0.000 0.000 0.265 45 Q C -1.403 174.360 176.000 -0.394 0.000 0.985 45 Q CA -0.817 54.747 55.803 -0.399 0.000 0.849 45 Q CB 1.521 29.910 28.738 -0.583 0.000 1.274 45 Q HN 0.734 nan 8.270 nan 0.000 0.449 46 Q N 4.558 124.107 119.800 -0.419 0.000 2.363 46 Q HA 0.302 4.642 4.340 -0.000 0.000 0.265 46 Q C -1.460 174.384 176.000 -0.259 0.000 1.032 46 Q CA -0.553 55.120 55.803 -0.215 0.000 0.746 46 Q CB 0.726 29.512 28.738 0.080 0.000 1.237 46 Q HN 0.519 nan 8.270 nan 0.000 0.475 47 F N 3.703 123.644 119.950 -0.014 0.000 2.406 47 F HA 0.342 4.869 4.527 -0.000 0.000 0.327 47 F C -1.680 174.138 175.800 0.029 0.000 1.153 47 F CA -2.104 55.900 58.000 0.006 0.000 1.218 47 F CB -0.041 38.971 39.000 0.020 0.000 1.215 47 F HN 0.475 nan 8.300 nan 0.000 0.570 48 P HA 0.134 nan 4.420 nan 0.000 0.262 48 P C 0.562 177.940 177.300 0.129 0.000 1.182 48 P CA 1.023 64.221 63.100 0.163 0.000 0.761 48 P CB 0.351 32.145 31.700 0.157 0.000 0.795 49 G N 1.503 110.360 108.800 0.095 0.000 2.168 49 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 49 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 49 G C 0.019 174.963 174.900 0.073 0.000 0.977 49 G CA 0.037 45.179 45.100 0.071 0.000 0.659 49 G HN 0.571 nan 8.290 nan 0.000 0.533 50 E N -0.660 119.598 120.200 0.097 0.000 2.339 50 E HA 0.582 4.932 4.350 -0.000 0.000 0.262 50 E C 0.712 177.350 176.600 0.065 0.000 0.934 50 E CA -0.603 55.853 56.400 0.094 0.000 0.802 50 E CB 1.434 31.228 29.700 0.157 0.000 1.275 50 E HN 0.319 nan 8.360 nan 0.000 0.427 51 G N 1.273 110.102 108.800 0.047 0.000 2.539 51 G HA2 0.349 4.309 3.960 -0.000 0.000 0.258 51 G HA3 0.349 4.309 3.960 -0.000 0.000 0.258 51 G C -2.412 172.505 174.900 0.029 0.000 1.202 51 G CA -0.871 44.240 45.100 0.018 0.000 0.851 51 G HN 0.195 nan 8.290 nan 0.000 0.556 52 P HA 0.398 nan 4.420 nan 0.000 0.269 52 P C -0.445 176.946 177.300 0.151 0.000 1.215 52 P CA 0.046 63.192 63.100 0.076 0.000 0.780 52 P CB 1.132 32.831 31.700 -0.001 0.000 0.898 53 A N 2.071 124.986 122.820 0.158 0.000 2.455 53 A HA 0.507 4.827 4.320 -0.000 0.000 0.300 53 A C -1.060 176.450 177.584 -0.124 0.000 1.040 53 A CA -0.770 51.318 52.037 0.084 0.000 0.697 53 A CB 0.791 19.791 19.000 -0.001 0.000 1.265 53 A HN 0.531 nan 8.150 nan 0.000 0.407 54 L N 2.192 123.170 121.223 -0.407 0.000 2.559 54 L HA 0.183 4.523 4.340 -0.000 0.000 0.274 54 L C 0.658 177.304 176.870 -0.375 0.000 1.205 54 L CA 0.427 54.779 54.840 -0.814 0.000 0.907 54 L CB 0.538 42.240 42.059 -0.593 0.000 1.153 54 L HN 0.814 nan 8.230 nan 0.000 0.490 55 L N 6.633 127.666 121.223 -0.317 0.000 2.433 55 L HA 0.548 4.888 4.340 -0.000 0.000 0.200 55 L C 0.155 176.912 176.870 -0.188 0.000 1.059 55 L CA 0.671 55.369 54.840 -0.237 0.000 0.835 55 L CB 0.314 42.230 42.059 -0.238 0.000 1.076 55 L HN 0.640 nan 8.230 nan 0.000 0.481 56 I N -0.557 119.948 120.570 -0.108 0.000 2.763 56 I HA 0.559 4.729 4.170 -0.000 0.000 0.292 56 I C -2.051 174.086 176.117 0.033 0.000 1.610 56 I CA -0.270 61.002 61.300 -0.046 0.000 1.002 56 I CB 1.706 39.666 38.000 -0.067 0.000 1.416 56 I HN 0.071 nan 8.210 nan 0.000 0.479 57 A N 6.952 129.779 122.820 0.011 0.000 2.539 57 A HA 0.904 5.224 4.320 -0.000 0.000 0.296 57 A C -1.912 175.658 177.584 -0.023 0.000 1.073 57 A CA -0.536 51.473 52.037 -0.047 0.000 0.700 57 A CB 1.875 20.801 19.000 -0.123 0.000 1.296 57 A HN 0.771 nan 8.150 nan 0.000 0.405 58 I N 0.276 120.802 120.570 -0.074 0.000 2.969 58 I HA 0.590 4.760 4.170 -0.000 0.000 0.307 58 I C -0.848 175.235 176.117 -0.055 0.000 1.149 58 I CA -1.000 60.273 61.300 -0.045 0.000 1.008 58 I CB 1.783 39.749 38.000 -0.057 0.000 1.232 58 I HN 0.721 nan 8.210 nan 0.000 0.435 59 R N 3.172 123.660 120.500 -0.020 0.000 2.540 59 R HA 0.296 4.636 4.340 -0.000 0.000 0.287 59 R C 0.759 176.968 176.300 -0.153 0.000 0.980 59 R CA -0.479 55.627 56.100 0.010 0.000 0.966 59 R CB 1.553 31.891 30.300 0.062 0.000 1.106 59 R HN 0.762 nan 8.270 nan 0.000 0.480 60 S N 0.997 116.644 115.700 -0.089 0.000 2.413 60 S HA -0.152 4.318 4.470 -0.000 0.000 0.237 60 S C 1.632 176.282 174.600 0.084 0.000 1.044 60 S CA 1.637 59.816 58.200 -0.036 0.000 1.024 60 S CB 0.017 63.331 63.200 0.190 0.000 0.829 60 S HN 0.439 nan 8.310 nan 0.000 0.475 61 V N 0.244 120.195 119.914 0.062 0.000 3.305 61 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 61 V C 0.570 176.717 176.094 0.087 0.000 1.157 61 V CA 0.820 63.172 62.300 0.086 0.000 1.157 61 V CB 0.043 31.902 31.823 0.060 0.000 0.772 61 V HN 0.406 nan 8.190 nan 0.000 0.498 62 S N -0.311 115.427 115.700 0.064 0.000 2.526 62 S HA 0.406 4.876 4.470 -0.000 0.000 0.293 62 S C 0.355 175.049 174.600 0.156 0.000 1.092 62 S CA -0.173 58.070 58.200 0.071 0.000 0.980 62 S CB 1.765 64.974 63.200 0.016 0.000 1.048 62 S HN 0.658 nan 8.310 nan 0.000 0.483 63 D N 2.282 122.783 120.400 0.168 0.000 2.389 63 D HA 0.177 4.817 4.640 -0.000 0.000 0.206 63 D C 0.235 176.624 176.300 0.148 0.000 1.055 63 D CA 0.342 54.484 54.000 0.238 0.000 0.856 63 D CB 0.245 41.158 40.800 0.187 0.000 0.957 63 D HN 0.306 nan 8.370 nan 0.000 0.509 64 K N -0.243 120.169 120.400 0.020 0.000 2.553 64 K HA 0.367 4.687 4.320 -0.000 0.000 0.250 64 K C -1.849 174.651 176.600 -0.167 0.000 0.953 64 K CA -0.751 55.436 56.287 -0.166 0.000 0.800 64 K CB 1.718 34.095 32.500 -0.204 0.000 1.243 64 K HN -0.112 nan 8.250 nan 0.000 0.435 65 K N 3.005 123.271 120.400 -0.224 0.000 2.376 65 K HA 0.277 4.597 4.320 -0.000 0.000 0.257 65 K C -1.490 174.995 176.600 -0.191 0.000 0.939 65 K CA -0.406 55.791 56.287 -0.150 0.000 0.809 65 K CB 1.657 34.108 32.500 -0.082 0.000 1.121 65 K HN 0.590 nan 8.250 nan 0.000 0.425 66 E N 2.745 122.865 120.200 -0.133 0.000 2.187 66 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 66 E C -1.463 175.117 176.600 -0.032 0.000 0.896 66 E CA -0.604 55.734 56.400 -0.104 0.000 0.766 66 E CB 1.207 30.844 29.700 -0.105 0.000 1.142 66 E HN 0.582 nan 8.360 nan 0.000 0.408 67 D N 3.469 123.877 120.400 0.013 0.000 2.381 67 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 67 D C 0.406 176.776 176.300 0.117 0.000 1.297 67 D CA 0.714 54.749 54.000 0.058 0.000 0.931 67 D CB 0.424 41.258 40.800 0.058 0.000 1.334 67 D HN 0.744 nan 8.370 nan 0.000 0.535 68 G N 3.759 112.599 108.800 0.067 0.000 2.602 68 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.310 68 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.310 68 G C 1.128 176.036 174.900 0.013 0.000 1.183 68 G CA 0.430 45.565 45.100 0.058 0.000 0.979 68 G HN 0.528 nan 8.290 nan 0.000 0.545 69 R N -0.118 120.361 120.500 -0.034 0.000 2.276 69 R HA 0.243 4.583 4.340 -0.000 0.000 0.203 69 R C 0.328 176.387 176.300 -0.403 0.000 1.017 69 R CA 0.403 56.356 56.100 -0.245 0.000 1.010 69 R CB -0.026 30.052 30.300 -0.369 0.000 0.900 69 R HN 0.254 nan 8.270 nan 0.000 0.469 70 F N 0.176 120.108 119.950 -0.031 0.000 2.415 70 F HA 0.289 4.816 4.527 -0.000 0.000 0.348 70 F C 0.196 175.926 175.800 -0.117 0.000 1.119 70 F CA -0.384 57.572 58.000 -0.074 0.000 1.069 70 F CB 1.983 40.940 39.000 -0.071 0.000 1.124 70 F HN -0.300 nan 8.300 nan 0.000 0.472 71 T N 4.701 119.253 114.554 -0.003 0.000 3.011 71 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 71 T C -0.447 174.096 174.700 -0.262 0.000 0.997 71 T CA -0.507 61.476 62.100 -0.195 0.000 1.007 71 T CB 1.006 69.680 68.868 -0.324 0.000 1.017 71 T HN 0.285 nan 8.240 nan 0.000 0.443 72 I N 3.604 124.001 120.570 -0.290 0.000 2.325 72 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 72 I C -0.603 175.337 176.117 -0.294 0.000 1.019 72 I CA -0.521 60.670 61.300 -0.182 0.000 1.302 72 I CB 0.470 38.451 38.000 -0.031 0.000 1.401 72 I HN 0.491 nan 8.210 nan 0.000 0.485 73 F N 6.379 126.308 119.950 -0.036 0.000 2.421 73 F HA 0.451 4.978 4.527 -0.000 0.000 0.337 73 F C -0.244 175.636 175.800 0.134 0.000 1.105 73 F CA -0.565 57.434 58.000 -0.001 0.000 1.049 73 F CB 1.232 40.166 39.000 -0.110 0.000 1.139 73 F HN 0.257 nan 8.300 nan 0.000 0.479 74 F N 4.165 124.190 119.950 0.126 0.000 2.507 74 F HA 0.418 4.945 4.527 -0.000 0.000 0.328 74 F C -0.870 174.970 175.800 0.067 0.000 1.136 74 F CA -0.718 57.317 58.000 0.058 0.000 0.930 74 F CB 0.983 39.979 39.000 -0.007 0.000 1.166 74 F HN 0.367 nan 8.300 nan 0.000 0.436 75 N N 6.539 124.885 118.700 -0.590 0.000 2.564 75 N HA 0.161 4.901 4.740 -0.000 0.000 0.248 75 N C 0.586 175.657 175.510 -0.731 0.000 0.986 75 N CA -0.113 52.661 53.050 -0.461 0.000 0.921 75 N CB 1.524 39.880 38.487 -0.220 0.000 1.136 75 N HN 0.898 nan 8.380 nan 0.000 0.509 76 K N 1.545 121.594 120.400 -0.585 0.000 2.009 76 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 76 K C 1.850 178.349 176.600 -0.168 0.000 1.049 76 K CA 1.325 57.423 56.287 -0.315 0.000 0.929 76 K CB 0.322 32.900 32.500 0.130 0.000 0.714 76 K HN 0.220 nan 8.250 nan 0.000 0.440 77 R N 1.101 121.531 120.500 -0.117 0.000 2.122 77 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 77 R C 2.004 178.225 176.300 -0.131 0.000 1.129 77 R CA 2.102 58.151 56.100 -0.086 0.000 0.925 77 R CB -1.290 28.974 30.300 -0.060 0.000 0.850 77 R HN 0.693 nan 8.270 nan 0.000 0.431 78 E N 1.270 121.372 120.200 -0.163 0.000 2.512 78 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 78 E C -0.369 176.070 176.600 -0.269 0.000 1.083 78 E CA 0.140 56.436 56.400 -0.173 0.000 0.873 78 E CB -0.286 29.334 29.700 -0.133 0.000 0.897 78 E HN 0.407 nan 8.360 nan 0.000 0.514 79 K N 1.200 121.373 120.400 -0.379 0.000 3.689 79 K HA -0.188 4.132 4.320 -0.000 0.000 0.276 79 K C -0.775 175.507 176.600 -0.530 0.000 0.932 79 K CA 0.810 56.660 56.287 -0.729 0.000 0.758 79 K CB -1.189 30.667 32.500 -1.072 0.000 1.500 79 K HN 0.256 nan 8.250 nan 0.000 0.448 80 K N 0.655 120.863 120.400 -0.320 0.000 2.498 80 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 80 K C -0.528 176.008 176.600 -0.107 0.000 0.933 80 K CA -0.938 55.269 56.287 -0.132 0.000 0.806 80 K CB 1.760 34.197 32.500 -0.106 0.000 1.301 80 K HN 0.282 nan 8.250 nan 0.000 0.432 81 L N -1.674 119.607 121.223 0.096 0.000 2.479 81 L HA 0.796 5.136 4.340 -0.000 0.000 0.255 81 L C -1.009 176.066 176.870 0.342 0.000 1.026 81 L CA -0.781 54.197 54.840 0.230 0.000 0.842 81 L CB 2.264 44.547 42.059 0.374 0.000 1.444 81 L HN 0.696 nan 8.230 nan 0.000 0.409 82 S N 0.955 116.880 115.700 0.374 0.000 2.536 82 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 82 S C -1.310 173.402 174.600 0.187 0.000 1.134 82 S CA -0.749 57.660 58.200 0.349 0.000 0.897 82 S CB 1.989 65.371 63.200 0.302 0.000 1.094 82 S HN 0.867 nan 8.310 nan 0.000 0.473 83 L N 3.316 124.396 121.223 -0.238 0.000 2.264 83 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 83 L C -0.560 176.266 176.870 -0.073 0.000 1.044 83 L CA 0.079 54.622 54.840 -0.494 0.000 0.807 83 L CB 0.282 41.483 42.059 -1.430 0.000 1.192 83 L HN 0.870 nan 8.230 nan 0.000 0.425 84 H N 6.082 125.077 119.070 -0.124 0.000 2.458 84 H HA 0.476 5.032 4.556 -0.000 0.000 0.330 84 H C -0.795 174.439 175.328 -0.157 0.000 1.111 84 H CA -0.776 55.227 56.048 -0.075 0.000 1.245 84 H CB 1.766 31.585 29.762 0.094 0.000 1.456 84 H HN 0.502 nan 8.280 nan 0.000 0.488 85 I N 3.167 123.655 120.570 -0.137 0.000 2.437 85 I HA 0.084 4.254 4.170 -0.000 0.000 0.279 85 I C 0.536 176.520 176.117 -0.221 0.000 1.028 85 I CA -0.703 60.399 61.300 -0.329 0.000 1.142 85 I CB 1.388 39.137 38.000 -0.419 0.000 1.266 85 I HN 0.540 nan 8.210 nan 0.000 0.461 86 T N 0.481 114.927 114.554 -0.180 0.000 2.907 86 T HA 0.204 4.554 4.350 -0.000 0.000 0.298 86 T C 0.456 175.079 174.700 -0.129 0.000 1.017 86 T CA -0.265 61.772 62.100 -0.105 0.000 1.118 86 T CB 1.179 70.017 68.868 -0.050 0.000 0.948 86 T HN 0.737 nan 8.240 nan 0.000 0.531 87 D N 1.283 121.639 120.400 -0.074 0.000 2.716 87 D HA -0.174 4.466 4.640 -0.000 0.000 0.239 87 D C -0.240 176.029 176.300 -0.051 0.000 1.125 87 D CA 0.593 54.564 54.000 -0.048 0.000 0.681 87 D CB -1.613 39.161 40.800 -0.044 0.000 1.070 87 D HN 0.712 nan 8.370 nan 0.000 0.432 88 S N 1.025 116.695 115.700 -0.051 0.000 2.573 88 S HA 0.035 4.505 4.470 -0.000 0.000 0.297 88 S C 0.408 175.022 174.600 0.023 0.000 1.280 88 S CA -0.074 58.104 58.200 -0.036 0.000 1.061 88 S CB 0.834 64.017 63.200 -0.029 0.000 0.812 88 S HN 0.247 nan 8.310 nan 0.000 0.500 89 Q N 2.283 122.113 119.800 0.050 0.000 2.306 89 Q HA 0.304 4.644 4.340 -0.000 0.000 0.265 89 Q C -1.911 174.161 176.000 0.120 0.000 1.022 89 Q CA -2.432 53.421 55.803 0.084 0.000 0.853 89 Q CB 0.934 29.724 28.738 0.087 0.000 1.327 89 Q HN 0.233 nan 8.270 nan 0.000 0.449 90 P HA -0.173 nan 4.420 nan 0.000 0.217 90 P C 1.028 178.428 177.300 0.166 0.000 1.151 90 P CA 1.706 64.895 63.100 0.148 0.000 0.849 90 P CB 0.175 31.944 31.700 0.114 0.000 0.787 91 G N -0.950 107.927 108.800 0.128 0.000 2.625 91 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 91 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 91 G C 0.903 175.970 174.900 0.279 0.000 1.132 91 G CA 0.340 45.502 45.100 0.105 0.000 0.782 91 G HN 0.195 nan 8.290 nan 0.000 0.538 92 D N 0.414 121.016 120.400 0.335 0.000 2.349 92 D HA 0.053 4.693 4.640 -0.000 0.000 0.215 92 D C 1.050 177.647 176.300 0.495 0.000 1.016 92 D CA 0.150 54.442 54.000 0.488 0.000 0.870 92 D CB 0.181 41.198 40.800 0.362 0.000 0.917 92 D HN 0.067 nan 8.370 nan 0.000 0.524 93 S N 0.817 116.745 115.700 0.381 0.000 2.555 93 S HA 0.408 4.878 4.470 -0.000 0.000 0.293 93 S C 0.318 175.131 174.600 0.354 0.000 1.248 93 S CA -0.158 58.235 58.200 0.321 0.000 1.096 93 S CB 0.595 64.026 63.200 0.385 0.000 0.881 93 S HN 0.333 nan 8.310 nan 0.000 0.498 94 A N 3.468 126.415 122.820 0.213 0.000 2.515 94 A HA 0.684 5.004 4.320 -0.000 0.000 0.292 94 A C -0.554 176.953 177.584 -0.128 0.000 1.065 94 A CA -0.979 51.039 52.037 -0.032 0.000 0.641 94 A CB 0.648 19.377 19.000 -0.450 0.000 1.306 94 A HN 0.486 nan 8.150 nan 0.000 0.441 95 T N 1.152 115.548 114.554 -0.264 0.000 2.806 95 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 95 T C -1.264 173.118 174.700 -0.531 0.000 0.966 95 T CA 0.537 62.449 62.100 -0.312 0.000 1.060 95 T CB 0.067 68.727 68.868 -0.347 0.000 0.927 95 T HN 0.331 nan 8.240 nan 0.000 0.485 96 Y N 2.093 122.240 120.300 -0.255 0.000 2.334 96 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 96 Y C -0.403 175.429 175.900 -0.113 0.000 0.960 96 Y CA -1.163 56.923 58.100 -0.023 0.000 1.164 96 Y CB 0.773 39.350 38.460 0.196 0.000 1.155 96 Y HN 0.548 nan 8.280 nan 0.000 0.478 97 F N 2.485 122.639 119.950 0.339 0.000 2.415 97 F HA 0.393 4.920 4.527 -0.000 0.000 0.348 97 F C 0.222 176.031 175.800 0.016 0.000 1.119 97 F CA -0.925 57.206 58.000 0.218 0.000 1.069 97 F CB 0.852 40.009 39.000 0.262 0.000 1.124 97 F HN 0.409 nan 8.300 nan 0.000 0.472 98 c N 4.164 122.608 118.600 -0.261 0.000 2.369 98 c HA 0.893 5.463 4.570 -0.000 0.000 0.358 98 c C 0.090 173.956 174.090 -0.374 0.000 1.274 98 c CA -0.213 55.573 56.329 -0.904 0.000 1.935 98 c CB -1.233 40.557 42.510 -1.200 0.000 2.431 98 c HN 0.923 nan 8.230 nan 0.000 0.545 99 A N 4.348 126.896 122.820 -0.452 0.000 2.469 99 A HA 0.995 5.315 4.320 -0.000 0.000 0.299 99 A C -0.750 176.483 177.584 -0.584 0.000 1.098 99 A CA -0.071 51.630 52.037 -0.560 0.000 0.737 99 A CB 1.519 19.990 19.000 -0.880 0.000 1.312 99 A HN 1.990 nan 8.150 nan 0.000 0.414 100 A N 0.013 122.359 122.820 -0.789 0.000 2.549 100 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 100 A C -0.544 176.346 177.584 -1.157 0.000 1.061 100 A CA -0.090 51.248 52.037 -1.164 0.000 0.690 100 A CB 1.713 19.782 19.000 -1.552 0.000 1.287 100 A HN 1.643 nan 8.150 nan 0.000 0.402 101 T N -0.370 113.644 114.554 -0.900 0.000 2.889 101 T HA 0.714 5.064 4.350 -0.000 0.000 0.315 101 T C -0.198 174.396 174.700 -0.176 0.000 1.291 101 T CA 0.297 62.149 62.100 -0.414 0.000 1.028 101 T CB 1.634 70.365 68.868 -0.229 0.000 1.235 101 T HN 1.810 nan 8.240 nan 0.000 0.491 102 G N 0.301 109.128 108.800 0.045 0.000 2.630 102 G HA2 0.643 4.603 3.960 -0.000 0.000 0.296 102 G HA3 0.643 4.603 3.960 -0.000 0.000 0.296 102 G C 1.071 175.975 174.900 0.007 0.000 1.285 102 G CA 0.008 45.135 45.100 0.045 0.000 0.958 102 G HN 0.973 nan 8.290 nan 0.000 0.479 103 A N 0.202 123.020 122.820 -0.003 0.000 1.927 103 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 103 A C 1.665 179.247 177.584 -0.004 0.000 1.185 103 A CA 1.997 54.026 52.037 -0.013 0.000 0.639 103 A CB -0.566 18.429 19.000 -0.008 0.000 0.820 103 A HN 0.688 nan 8.150 nan 0.000 0.451 104 N N -0.718 117.988 118.700 0.011 0.000 2.251 104 N HA 0.136 4.876 4.740 -0.000 0.000 0.217 104 N C -0.436 175.087 175.510 0.022 0.000 1.124 104 N CA 0.489 53.545 53.050 0.010 0.000 0.843 104 N CB 0.515 39.005 38.487 0.006 0.000 1.024 104 N HN 0.513 nan 8.380 nan 0.000 0.501 105 T N -2.151 112.429 114.554 0.044 0.000 2.792 105 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 105 T C 0.640 175.361 174.700 0.035 0.000 0.990 105 T CA -0.920 61.222 62.100 0.069 0.000 0.960 105 T CB 1.635 70.619 68.868 0.193 0.000 0.939 105 T HN 0.038 nan 8.240 nan 0.000 0.439 106 G N 3.060 111.874 108.800 0.024 0.000 2.594 106 G HA2 0.461 4.421 3.960 -0.000 0.000 0.243 106 G HA3 0.461 4.421 3.960 -0.000 0.000 0.243 106 G C 0.045 174.939 174.900 -0.010 0.000 1.229 106 G CA -0.556 44.545 45.100 0.002 0.000 0.843 106 G HN 1.052 nan 8.290 nan 0.000 0.578 107 K N -1.609 118.775 120.400 -0.027 0.000 1.860 107 K HA -0.291 4.029 4.320 -0.000 0.000 0.320 107 K C -0.607 175.938 176.600 -0.092 0.000 1.716 107 K CA 0.648 56.909 56.287 -0.042 0.000 0.609 107 K CB -1.256 31.231 32.500 -0.021 0.000 0.915 107 K HN 0.900 nan 8.250 nan 0.000 0.766 108 L N 0.870 122.014 121.223 -0.131 0.000 2.436 108 L HA 0.408 4.748 4.340 -0.000 0.000 0.268 108 L C -0.992 175.676 176.870 -0.336 0.000 0.974 108 L CA 0.030 54.693 54.840 -0.296 0.000 0.826 108 L CB 2.339 44.163 42.059 -0.392 0.000 1.291 108 L HN 0.605 nan 8.230 nan 0.000 0.406 109 T N 5.250 119.543 114.554 -0.435 0.000 2.753 109 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 109 T C -0.481 173.983 174.700 -0.393 0.000 0.981 109 T CA 0.143 62.069 62.100 -0.290 0.000 0.956 109 T CB -0.140 68.589 68.868 -0.232 0.000 0.936 109 T HN 0.245 nan 8.240 nan 0.000 0.463 110 F N 1.796 121.660 119.950 -0.144 0.000 2.394 110 F HA 0.555 5.082 4.527 -0.000 0.000 0.340 110 F C 1.363 177.162 175.800 -0.001 0.000 1.105 110 F CA -0.516 57.415 58.000 -0.116 0.000 1.124 110 F CB 0.935 39.826 39.000 -0.183 0.000 1.145 110 F HN 0.633 nan 8.300 nan 0.000 0.505 111 G N 0.733 109.654 108.800 0.202 0.000 2.634 111 G HA2 0.046 4.006 3.960 -0.000 0.000 0.255 111 G HA3 0.046 4.006 3.960 -0.000 0.000 0.255 111 G C 0.484 175.634 174.900 0.416 0.000 1.205 111 G CA -0.375 44.837 45.100 0.186 0.000 0.884 111 G HN 0.929 nan 8.290 nan 0.000 0.549 112 H N 0.182 119.379 119.070 0.211 0.000 2.546 112 H HA 0.223 4.779 4.556 -0.000 0.000 0.277 112 H C 1.621 177.081 175.328 0.219 0.000 1.004 112 H CA 0.155 56.339 56.048 0.226 0.000 1.231 112 H CB 0.250 30.090 29.762 0.130 0.000 1.382 112 H HN 0.915 nan 8.280 nan 0.000 0.580 113 G N 0.409 109.336 108.800 0.212 0.000 2.663 113 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 113 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 113 G C -0.679 174.175 174.900 -0.077 0.000 1.246 113 G CA -0.599 44.375 45.100 -0.210 0.000 0.795 113 G HN 0.132 nan 8.290 nan 0.000 0.627 114 T N 1.380 115.893 114.554 -0.068 0.000 2.792 114 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 114 T C 0.702 175.406 174.700 0.007 0.000 0.990 114 T CA -0.340 61.773 62.100 0.021 0.000 0.960 114 T CB 1.056 69.988 68.868 0.106 0.000 0.939 114 T HN 0.599 nan 8.240 nan 0.000 0.439 115 I N 4.027 124.585 120.570 -0.019 0.000 2.379 115 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 115 I C -0.321 175.782 176.117 -0.022 0.000 1.063 115 I CA -0.533 60.751 61.300 -0.027 0.000 1.351 115 I CB 0.621 38.593 38.000 -0.048 0.000 1.410 115 I HN 0.300 nan 8.210 nan 0.000 0.505 116 L N 8.512 129.758 121.223 0.038 0.000 2.282 116 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 116 L C -0.426 176.352 176.870 -0.153 0.000 1.033 116 L CA -0.064 54.770 54.840 -0.009 0.000 0.807 116 L CB 0.765 42.909 42.059 0.142 0.000 1.209 116 L HN 0.473 nan 8.230 nan 0.000 0.423 117 R N 4.409 124.682 120.500 -0.378 0.000 2.409 117 R HA 0.612 4.952 4.340 -0.000 0.000 0.313 117 R C -1.437 174.505 176.300 -0.597 0.000 0.953 117 R CA -0.781 54.820 56.100 -0.831 0.000 0.849 117 R CB 1.929 31.454 30.300 -1.292 0.000 1.171 117 R HN 0.439 nan 8.270 nan 0.000 0.458 118 V N 4.532 124.281 119.914 -0.275 0.000 2.347 118 V HA 0.192 4.312 4.120 -0.000 0.000 0.280 118 V C 0.130 176.225 176.094 0.002 0.000 1.021 118 V CA -0.865 61.361 62.300 -0.124 0.000 0.847 118 V CB 1.038 32.880 31.823 0.031 0.000 0.990 118 V HN 0.660 nan 8.190 nan 0.000 0.444 119 H N 6.311 125.301 119.070 -0.133 0.000 2.764 119 H HA 0.245 4.801 4.556 -0.000 0.000 0.341 119 H C -2.220 173.126 175.328 0.030 0.000 1.072 119 H CA -1.772 54.179 56.048 -0.161 0.000 1.444 119 H CB 1.380 30.602 29.762 -0.901 0.000 1.458 119 H HN 0.402 nan 8.280 nan 0.000 0.572 120 P HA -0.050 nan 4.420 nan 0.000 0.275 120 P C 0.443 177.938 177.300 0.326 0.000 1.228 120 P CA -0.332 62.903 63.100 0.225 0.000 0.786 120 P CB 0.960 32.752 31.700 0.153 0.000 0.927 121 N N 2.137 120.999 118.700 0.270 0.000 2.395 121 N HA 0.006 4.746 4.740 -0.000 0.000 0.246 121 N C -0.581 175.030 175.510 0.168 0.000 1.246 121 N CA 0.092 53.283 53.050 0.235 0.000 0.879 121 N CB 0.172 38.736 38.487 0.128 0.000 1.098 121 N HN 0.302 nan 8.380 nan 0.000 0.444 122 I N 3.010 123.641 120.570 0.102 0.000 2.328 122 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 122 I C 1.139 177.254 176.117 -0.003 0.000 1.012 122 I CA -0.412 60.919 61.300 0.051 0.000 1.195 122 I CB 1.819 39.837 38.000 0.030 0.000 1.350 122 I HN 0.646 nan 8.210 nan 0.000 0.464 123 Q N 5.351 125.158 119.800 0.012 0.000 2.083 123 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 123 Q C -0.270 175.720 176.000 -0.016 0.000 0.969 123 Q CA 1.807 57.608 55.803 -0.003 0.000 0.838 123 Q CB 0.227 28.970 28.738 0.008 0.000 0.900 123 Q HN 0.677 nan 8.270 nan 0.000 0.436 124 N N 0.919 119.614 118.700 -0.008 0.000 2.648 124 N HA 0.330 5.070 4.740 -0.000 0.000 0.261 124 N C -2.814 172.690 175.510 -0.010 0.000 1.138 124 N CA -1.360 51.681 53.050 -0.015 0.000 0.804 124 N CB 1.764 40.245 38.487 -0.009 0.000 1.237 124 N HN 0.066 nan 8.380 nan 0.000 0.532 125 P HA 0.008 nan 4.420 nan 0.000 0.261 125 P C -0.723 176.575 177.300 -0.004 0.000 1.183 125 P CA 0.394 63.483 63.100 -0.019 0.000 0.761 125 P CB 0.539 32.209 31.700 -0.051 0.000 0.785 126 D N 3.533 123.949 120.400 0.026 0.000 2.656 126 D HA 0.189 4.829 4.640 -0.000 0.000 0.303 126 D C -2.554 173.786 176.300 0.066 0.000 1.199 126 D CA -2.244 51.779 54.000 0.038 0.000 0.797 126 D CB 0.307 41.143 40.800 0.060 0.000 1.170 126 D HN 0.120 nan 8.370 nan 0.000 0.509 127 P HA 0.392 nan 4.420 nan 0.000 0.271 127 P C -0.942 176.327 177.300 -0.051 0.000 1.233 127 P CA -0.186 62.985 63.100 0.119 0.000 0.764 127 P CB 1.332 33.124 31.700 0.153 0.000 0.825 128 A N 3.327 126.017 122.820 -0.216 0.000 2.574 128 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 128 A C -1.391 175.563 177.584 -1.051 0.000 1.062 128 A CA -0.572 51.095 52.037 -0.617 0.000 0.686 128 A CB 1.566 20.308 19.000 -0.430 0.000 1.285 128 A HN 0.253 nan 8.150 nan 0.000 0.403 129 V N 2.075 121.155 119.914 -1.389 0.000 2.444 129 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 129 V C -1.455 174.130 176.094 -0.849 0.000 1.022 129 V CA -0.376 61.249 62.300 -1.125 0.000 0.850 129 V CB 1.028 32.106 31.823 -1.241 0.000 0.992 129 V HN 0.751 nan 8.190 nan 0.000 0.426 130 Y N 2.260 122.464 120.300 -0.160 0.000 2.446 130 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 130 Y C 0.153 176.069 175.900 0.026 0.000 0.984 130 Y CA -0.793 57.264 58.100 -0.070 0.000 1.058 130 Y CB 1.789 40.226 38.460 -0.038 0.000 1.220 130 Y HN 0.566 nan 8.280 nan 0.000 0.455 131 Q N 2.254 122.168 119.800 0.191 0.000 2.257 131 Q HA 0.610 4.950 4.340 -0.000 0.000 0.255 131 Q C -1.873 174.218 176.000 0.153 0.000 0.920 131 Q CA -0.728 55.181 55.803 0.178 0.000 0.927 131 Q CB 0.834 29.653 28.738 0.136 0.000 1.229 131 Q HN 0.618 nan 8.270 nan 0.000 0.433 132 L N 3.835 125.150 121.223 0.153 0.000 2.346 132 L HA 0.547 4.887 4.340 -0.000 0.000 0.274 132 L C -0.276 176.651 176.870 0.095 0.000 1.007 132 L CA -0.507 54.394 54.840 0.103 0.000 0.818 132 L CB 1.551 43.664 42.059 0.091 0.000 1.284 132 L HN 0.625 nan 8.230 nan 0.000 0.424 133 R N 0.454 120.993 120.500 0.064 0.000 2.486 133 R HA 0.407 4.747 4.340 -0.000 0.000 0.286 133 R C -0.772 175.547 176.300 0.032 0.000 0.999 133 R CA -0.711 55.421 56.100 0.054 0.000 0.993 133 R CB 1.210 31.536 30.300 0.043 0.000 1.084 133 R HN 0.544 nan 8.270 nan 0.000 0.487 134 D N 1.233 121.648 120.400 0.025 0.000 2.424 134 D HA -0.062 4.577 4.640 -0.000 0.000 0.244 134 D C 1.102 177.404 176.300 0.003 0.000 1.134 134 D CA 0.219 54.222 54.000 0.005 0.000 0.881 134 D CB 1.344 42.144 40.800 0.001 0.000 1.191 134 D HN 0.624 nan 8.370 nan 0.000 0.445 135 S N 3.078 118.774 115.700 -0.006 0.000 2.419 135 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 135 S C 0.908 175.505 174.600 -0.005 0.000 1.016 135 S CA 0.670 58.867 58.200 -0.006 0.000 0.974 135 S CB -0.009 63.184 63.200 -0.011 0.000 0.786 135 S HN 0.452 nan 8.310 nan 0.000 0.492 136 K N 1.777 122.172 120.400 -0.007 0.000 2.183 136 K HA 0.384 4.704 4.320 -0.000 0.000 0.274 136 K C -0.614 175.986 176.600 -0.001 0.000 1.009 136 K CA -0.277 56.007 56.287 -0.006 0.000 0.888 136 K CB 1.137 33.630 32.500 -0.011 0.000 1.078 136 K HN 0.024 nan 8.250 nan 0.000 0.459 137 S N 2.612 118.314 115.700 0.002 0.000 2.887 137 S HA -0.003 4.467 4.470 -0.000 0.000 0.337 137 S C -0.535 174.069 174.600 0.008 0.000 1.209 137 S CA 0.413 58.617 58.200 0.006 0.000 1.186 137 S CB -0.715 62.489 63.200 0.006 0.000 0.925 137 S HN 0.729 nan 8.310 nan 0.000 0.522 138 S N 2.609 118.316 115.700 0.013 0.000 2.757 138 S HA 0.418 4.888 4.470 -0.000 0.000 0.285 138 S C -0.351 174.264 174.600 0.026 0.000 1.196 138 S CA -0.902 57.307 58.200 0.016 0.000 0.856 138 S CB 0.844 64.050 63.200 0.010 0.000 1.212 138 S HN 0.431 nan 8.310 nan 0.000 0.516 139 D N 0.414 120.831 120.400 0.029 0.000 2.360 139 D HA 0.138 4.778 4.640 -0.000 0.000 0.210 139 D C -0.196 176.137 176.300 0.056 0.000 1.047 139 D CA 0.146 54.171 54.000 0.042 0.000 0.854 139 D CB 0.225 41.047 40.800 0.037 0.000 0.936 139 D HN 0.366 nan 8.370 nan 0.000 0.514 140 K N 1.729 122.156 120.400 0.045 0.000 2.436 140 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 140 K C 0.456 177.104 176.600 0.080 0.000 0.999 140 K CA 0.295 56.613 56.287 0.051 0.000 0.980 140 K CB 0.986 33.501 32.500 0.025 0.000 0.919 140 K HN 0.020 nan 8.250 nan 0.000 0.484 141 S N -0.237 115.535 115.700 0.122 0.000 2.596 141 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 141 S C -0.910 173.835 174.600 0.242 0.000 1.155 141 S CA -1.039 57.268 58.200 0.178 0.000 0.827 141 S CB 1.614 64.957 63.200 0.238 0.000 1.130 141 S HN 0.211 nan 8.310 nan 0.000 0.467 142 V N 0.740 120.807 119.914 0.256 0.000 2.604 142 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 142 V C -0.544 175.765 176.094 0.358 0.000 1.043 142 V CA -0.642 61.849 62.300 0.318 0.000 0.888 142 V CB 1.522 33.465 31.823 0.200 0.000 0.995 142 V HN 1.186 nan 8.190 nan 0.000 0.429 143 c N 5.711 124.586 118.600 0.458 0.000 2.295 143 c HA 0.642 5.212 4.570 -0.000 0.000 0.331 143 c C -0.062 174.276 174.090 0.413 0.000 1.280 143 c CA -0.573 56.015 56.329 0.431 0.000 1.746 143 c CB 0.476 43.312 42.510 0.543 0.000 2.328 143 c HN 0.690 nan 8.230 nan 0.000 0.521 144 L N 4.382 125.793 121.223 0.313 0.000 2.305 144 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 144 L C -0.952 176.049 176.870 0.217 0.000 1.013 144 L CA -0.252 54.760 54.840 0.287 0.000 0.819 144 L CB 0.449 42.676 42.059 0.281 0.000 1.227 144 L HN 0.706 nan 8.230 nan 0.000 0.417 145 F N 5.054 125.001 119.950 -0.005 0.000 2.325 145 F HA 0.412 4.939 4.527 -0.000 0.000 0.369 145 F C 0.343 176.120 175.800 -0.039 0.000 1.095 145 F CA -0.814 57.069 58.000 -0.196 0.000 1.082 145 F CB 1.053 39.780 39.000 -0.456 0.000 1.289 145 F HN 0.669 nan 8.300 nan 0.000 0.462 146 T N 0.996 115.769 114.554 0.365 0.000 2.897 146 T HA 0.170 4.520 4.350 -0.000 0.000 0.294 146 T C 0.008 174.898 174.700 0.316 0.000 1.004 146 T CA -0.534 61.749 62.100 0.305 0.000 1.106 146 T CB 1.143 70.172 68.868 0.269 0.000 0.949 146 T HN 0.639 nan 8.240 nan 0.000 0.520 147 D N 0.528 121.057 120.400 0.215 0.000 2.708 147 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 147 D C 0.372 176.674 176.300 0.004 0.000 1.146 147 D CA 1.050 55.115 54.000 0.107 0.000 0.662 147 D CB -1.659 39.194 40.800 0.088 0.000 1.059 147 D HN 0.794 nan 8.370 nan 0.000 0.428 148 F N 0.236 119.992 119.950 -0.323 0.000 2.365 148 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 148 F C 1.516 177.003 175.800 -0.522 0.000 1.090 148 F CA 0.985 58.398 58.000 -0.980 0.000 1.408 148 F CB 0.006 38.087 39.000 -1.531 0.000 1.060 148 F HN -0.083 nan 8.300 nan 0.000 0.534 149 D N 0.436 120.140 120.400 -1.161 0.000 2.368 149 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 149 D C 0.720 176.875 176.300 -0.241 0.000 1.112 149 D CA 0.227 53.718 54.000 -0.849 0.000 0.834 149 D CB -0.698 39.414 40.800 -1.147 0.000 0.953 149 D HN 0.373 nan 8.370 nan 0.000 0.505 159 D N 0.959 121.442 120.400 0.138 0.000 2.133 159 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 159 D C 1.587 178.076 176.300 0.315 0.000 0.997 159 D CA 2.483 56.625 54.000 0.236 0.000 0.840 159 D CB -0.299 40.713 40.800 0.353 0.000 0.947 159 D HN 0.632 nan 8.370 nan 0.000 0.452 160 S N 0.374 116.235 115.700 0.268 0.000 2.507 160 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 160 S C 1.213 175.980 174.600 0.279 0.000 0.988 160 S CA 0.628 59.018 58.200 0.317 0.000 0.944 160 S CB -0.083 63.285 63.200 0.279 0.000 0.762 160 S HN 0.047 nan 8.310 nan 0.000 0.526 161 D N 1.514 122.029 120.400 0.192 0.000 2.309 161 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 161 D C 1.829 178.229 176.300 0.166 0.000 0.968 161 D CA 0.404 54.501 54.000 0.161 0.000 0.882 161 D CB -0.527 40.344 40.800 0.118 0.000 0.918 161 D HN 0.338 nan 8.370 nan 0.000 0.503 162 V N -0.103 119.894 119.914 0.137 0.000 2.469 162 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 162 V C 0.216 176.463 176.094 0.255 0.000 1.064 162 V CA 1.336 63.713 62.300 0.129 0.000 1.066 162 V CB -0.340 31.463 31.823 -0.034 0.000 0.667 162 V HN 0.129 nan 8.190 nan 0.000 0.461 163 Y N -0.172 120.300 120.300 0.288 0.000 2.310 163 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 163 Y C 0.461 176.418 175.900 0.095 0.000 1.151 163 Y CA -1.105 57.104 58.100 0.182 0.000 1.195 163 Y CB 0.762 39.270 38.460 0.081 0.000 1.210 163 Y HN -0.058 nan 8.280 nan 0.000 0.483 164 I N 2.968 123.663 120.570 0.209 0.000 2.452 164 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 164 I C 1.101 177.260 176.117 0.071 0.000 1.079 164 I CA 0.221 61.586 61.300 0.109 0.000 1.387 164 I CB 0.511 38.541 38.000 0.051 0.000 1.404 164 I HN 0.739 nan 8.210 nan 0.000 0.522 165 T N 0.502 115.089 114.554 0.054 0.000 3.215 165 T HA 0.176 4.526 4.350 -0.000 0.000 0.271 165 T C 0.298 174.992 174.700 -0.010 0.000 1.012 165 T CA -0.709 61.392 62.100 0.001 0.000 0.899 165 T CB -0.390 68.480 68.868 0.003 0.000 1.089 165 T HN 0.366 nan 8.240 nan 0.000 0.552 166 D N 2.160 122.561 120.400 0.001 0.000 2.563 166 D HA 0.349 4.989 4.640 -0.000 0.000 0.229 166 D C 1.399 177.684 176.300 -0.025 0.000 1.159 166 D CA 1.441 55.437 54.000 -0.006 0.000 0.869 166 D CB 0.119 40.920 40.800 0.001 0.000 1.203 166 D HN 0.508 nan 8.370 nan 0.000 0.478 167 A N 0.537 123.341 122.820 -0.027 0.000 3.601 167 A HA -0.273 4.047 4.320 -0.000 0.000 0.266 167 A C 1.514 179.091 177.584 -0.012 0.000 1.077 167 A CA 2.226 54.253 52.037 -0.017 0.000 1.228 167 A CB -1.626 17.369 19.000 -0.008 0.000 1.099 167 A HN 0.594 nan 8.150 nan 0.000 0.916 168 T N -3.236 111.311 114.554 -0.011 0.000 3.739 168 T HA 0.072 4.422 4.350 -0.000 0.000 0.306 168 T C 1.429 176.135 174.700 0.009 0.000 0.912 168 T CA 0.871 62.971 62.100 -0.001 0.000 1.117 168 T CB -0.530 68.341 68.868 0.004 0.000 1.129 168 T HN 0.836 nan 8.240 nan 0.000 0.514 169 V N 1.889 121.810 119.914 0.012 0.000 2.380 169 V HA -0.043 4.077 4.120 -0.000 0.000 0.251 169 V C 1.144 177.265 176.094 0.045 0.000 1.063 169 V CA 1.149 63.480 62.300 0.053 0.000 1.055 169 V CB -1.189 30.663 31.823 0.048 0.000 0.657 169 V HN 0.585 nan 8.190 nan 0.000 0.455 170 L N 1.828 123.032 121.223 -0.032 0.000 3.755 170 L HA -0.174 4.166 4.340 -0.000 0.000 0.587 170 L C -0.228 176.529 176.870 -0.188 0.000 1.235 170 L CA 1.074 55.862 54.840 -0.086 0.000 0.876 170 L CB -1.756 40.273 42.059 -0.050 0.000 1.431 170 L HN 0.921 nan 8.230 nan 0.000 0.840 171 D N -0.434 119.817 120.400 -0.249 0.000 2.652 171 D HA 0.745 5.385 4.640 -0.000 0.000 0.285 171 D C -0.514 175.471 176.300 -0.526 0.000 1.173 171 D CA -0.845 52.893 54.000 -0.437 0.000 0.981 171 D CB 1.023 41.570 40.800 -0.422 0.000 1.440 171 D HN -0.028 nan 8.370 nan 0.000 0.485 172 M N -0.123 118.959 119.600 -0.864 0.000 2.535 172 M HA 0.499 4.979 4.480 -0.000 0.000 0.314 172 M C -0.917 174.661 176.300 -1.202 0.000 1.153 172 M CA -0.406 54.245 55.300 -1.083 0.000 0.924 172 M CB 2.279 34.019 32.600 -1.433 0.000 1.710 172 M HN 0.542 nan 8.290 nan 0.000 0.451 173 R N 0.673 120.628 120.500 -0.909 0.000 2.673 173 R HA 0.686 5.026 4.340 -0.000 0.000 0.281 173 R C -1.153 174.912 176.300 -0.392 0.000 0.991 173 R CA -0.733 54.932 56.100 -0.724 0.000 0.896 173 R CB 2.390 31.939 30.300 -1.252 0.000 1.201 173 R HN 0.670 nan 8.270 nan 0.000 0.457 174 S N 2.986 118.677 115.700 -0.015 0.000 2.566 174 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 174 S C -1.172 173.565 174.600 0.229 0.000 1.157 174 S CA -0.727 57.567 58.200 0.156 0.000 0.938 174 S CB 1.001 64.384 63.200 0.304 0.000 1.087 174 S HN 0.508 nan 8.310 nan 0.000 0.474 175 M N 3.166 122.873 119.600 0.177 0.000 2.472 175 M HA 0.448 4.928 4.480 -0.000 0.000 0.331 175 M C -1.128 175.251 176.300 0.133 0.000 1.170 175 M CA -0.724 54.615 55.300 0.065 0.000 1.009 175 M CB 1.571 34.213 32.600 0.070 0.000 1.672 175 M HN 0.565 nan 8.290 nan 0.000 0.453 176 D N 2.280 122.748 120.400 0.113 0.000 2.462 176 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 176 D C 0.406 176.820 176.300 0.190 0.000 1.117 176 D CA -0.522 53.544 54.000 0.110 0.000 0.900 176 D CB 0.447 41.276 40.800 0.048 0.000 1.039 176 D HN 0.500 nan 8.370 nan 0.000 0.516 177 F N 3.073 123.158 119.950 0.225 0.000 2.250 177 F HA -0.047 4.480 4.527 -0.000 0.000 0.301 177 F C 1.379 177.320 175.800 0.236 0.000 1.077 177 F CA 0.984 59.157 58.000 0.288 0.000 1.348 177 F CB -0.316 38.709 39.000 0.042 0.000 1.040 177 F HN 0.125 nan 8.300 nan 0.000 0.509 178 K N 0.510 120.484 120.400 -0.710 0.000 2.288 178 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 178 K C 1.577 178.109 176.600 -0.114 0.000 1.048 178 K CA 1.271 57.243 56.287 -0.526 0.000 0.956 178 K CB -0.280 31.852 32.500 -0.613 0.000 0.746 178 K HN 0.491 nan 8.250 nan 0.000 0.461 179 S N -0.672 115.018 115.700 -0.017 0.000 2.730 179 S HA 0.147 4.617 4.470 -0.000 0.000 0.244 179 S C -0.172 174.505 174.600 0.129 0.000 1.022 179 S CA -0.593 57.640 58.200 0.056 0.000 1.014 179 S CB -0.264 62.962 63.200 0.042 0.000 0.963 179 S HN 0.312 nan 8.310 nan 0.000 0.540 180 N N 1.513 120.322 118.700 0.182 0.000 2.735 180 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 180 N C -0.373 175.366 175.510 0.382 0.000 1.083 180 N CA 0.752 53.916 53.050 0.190 0.000 0.703 180 N CB -1.407 37.127 38.487 0.078 0.000 1.005 180 N HN 0.795 nan 8.380 nan 0.000 0.550 181 S N -1.460 114.466 115.700 0.377 0.000 2.632 181 S HA 0.930 5.400 4.470 -0.000 0.000 0.289 181 S C -0.526 174.006 174.600 -0.115 0.000 1.115 181 S CA -0.278 58.057 58.200 0.225 0.000 0.889 181 S CB 3.055 66.352 63.200 0.161 0.000 1.116 181 S HN 0.431 nan 8.310 nan 0.000 0.486 182 A N 0.558 123.229 122.820 -0.248 0.000 2.539 182 A HA 0.892 5.212 4.320 -0.000 0.000 0.296 182 A C -0.445 177.215 177.584 0.127 0.000 1.073 182 A CA -0.494 51.368 52.037 -0.290 0.000 0.700 182 A CB 1.390 19.855 19.000 -0.891 0.000 1.296 182 A HN 2.053 nan 8.150 nan 0.000 0.405 183 V N -2.357 117.740 119.914 0.305 0.000 3.074 183 V HA 1.041 5.161 4.120 -0.000 0.000 0.314 183 V C -0.167 176.260 176.094 0.555 0.000 1.117 183 V CA -0.379 62.191 62.300 0.451 0.000 1.014 183 V CB 1.347 33.418 31.823 0.413 0.000 1.057 183 V HN 2.386 nan 8.190 nan 0.000 0.438 184 A N 1.942 125.088 122.820 0.543 0.000 2.574 184 A HA 0.963 5.283 4.320 -0.000 0.000 0.297 184 A C -1.403 176.405 177.584 0.372 0.000 1.062 184 A CA -0.330 51.889 52.037 0.302 0.000 0.686 184 A CB 1.541 20.699 19.000 0.264 0.000 1.285 184 A HN 2.213 nan 8.150 nan 0.000 0.403 185 W N 0.529 121.796 121.300 -0.056 0.000 3.062 185 W HA 0.860 5.520 4.660 -0.000 0.000 0.336 185 W C -0.601 175.600 176.519 -0.530 0.000 1.224 185 W CA -0.635 56.590 57.345 -0.200 0.000 1.159 185 W CB 1.139 30.554 29.460 -0.075 0.000 1.454 185 W HN 1.022 nan 8.180 nan 0.000 0.569 186 S N -0.068 115.405 115.700 -0.379 0.000 2.579 186 S HA 0.323 4.793 4.470 -0.000 0.000 0.272 186 S C -0.314 174.204 174.600 -0.137 0.000 1.141 186 S CA -0.407 57.480 58.200 -0.522 0.000 0.843 186 S CB 1.012 63.451 63.200 -1.269 0.000 1.122 186 S HN 0.666 nan 8.310 nan 0.000 0.468 187 N N 1.141 119.789 118.700 -0.087 0.000 2.236 187 N HA 0.240 4.980 4.740 -0.000 0.000 0.196 187 N C -0.646 174.862 175.510 -0.003 0.000 1.114 187 N CA -0.195 52.847 53.050 -0.012 0.000 0.859 187 N CB -0.016 38.476 38.487 0.008 0.000 0.982 187 N HN 0.126 nan 8.380 nan 0.000 0.493 188 K N 0.553 120.943 120.400 -0.018 0.000 2.258 188 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 188 K C 0.936 177.598 176.600 0.103 0.000 1.051 188 K CA -0.238 56.073 56.287 0.040 0.000 0.923 188 K CB 1.073 33.603 32.500 0.050 0.000 1.046 188 K HN 0.234 nan 8.250 nan 0.000 0.474 189 S N 1.173 116.923 115.700 0.084 0.000 2.481 189 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 189 S C 0.858 175.522 174.600 0.107 0.000 0.996 189 S CA 1.080 59.335 58.200 0.093 0.000 0.942 189 S CB -0.353 62.883 63.200 0.061 0.000 0.768 189 S HN 0.708 nan 8.310 nan 0.000 0.520 190 D N 0.021 120.485 120.400 0.107 0.000 2.349 190 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 190 D C 0.196 176.573 176.300 0.128 0.000 1.029 190 D CA -0.440 53.615 54.000 0.091 0.000 0.879 190 D CB -0.544 40.294 40.800 0.064 0.000 0.906 190 D HN 0.426 nan 8.370 nan 0.000 0.528 191 F N 1.809 121.769 119.950 0.017 0.000 2.543 191 F HA 0.396 4.923 4.527 0.000 0.000 0.375 191 F C -0.075 175.742 175.800 0.028 0.000 1.075 191 F CA -0.915 57.096 58.000 0.017 0.000 1.225 191 F CB 0.414 39.430 39.000 0.027 0.000 1.099 191 F HN 0.034 nan 8.300 nan 0.000 0.561 192 A N 5.465 127.965 122.820 -0.533 0.000 2.371 192 A HA 0.425 4.745 4.320 -0.000 0.000 0.311 192 A C 0.447 177.666 177.584 -0.609 0.000 1.068 192 A CA -0.663 51.122 52.037 -0.420 0.000 0.744 192 A CB 0.595 19.476 19.000 -0.200 0.000 1.239 192 A HN 0.991 nan 8.150 nan 0.000 0.435 193 c N 1.404 119.797 118.600 -0.345 0.000 2.411 193 c HA -0.055 4.515 4.570 -0.000 0.000 0.279 193 c C 2.998 177.127 174.090 0.065 0.000 1.288 193 c CA 1.486 57.741 56.329 -0.123 0.000 1.764 193 c CB -1.480 41.118 42.510 0.146 0.000 1.974 193 c HN 0.953 nan 8.230 nan 0.000 0.498 194 A N 1.400 124.191 122.820 -0.049 0.000 2.024 194 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 194 A C 1.814 179.344 177.584 -0.091 0.000 1.164 194 A CA 1.756 53.701 52.037 -0.154 0.000 0.643 194 A CB -0.440 18.348 19.000 -0.353 0.000 0.806 194 A HN 0.721 nan 8.150 nan 0.000 0.451 195 N N -0.335 118.271 118.700 -0.156 0.000 2.412 195 N HA 0.129 4.869 4.740 -0.000 0.000 0.184 195 N C 1.492 176.924 175.510 -0.131 0.000 1.101 195 N CA 0.913 53.888 53.050 -0.125 0.000 0.881 195 N CB -0.024 38.387 38.487 -0.127 0.000 0.969 195 N HN 0.482 nan 8.380 nan 0.000 0.459 196 A N 0.020 122.688 122.820 -0.254 0.000 2.072 196 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 196 A C 0.198 177.448 177.584 -0.556 0.000 1.156 196 A CA 0.615 52.391 52.037 -0.435 0.000 0.701 196 A CB 0.012 18.589 19.000 -0.705 0.000 0.816 196 A HN 0.068 nan 8.150 nan 0.000 0.458 197 F N -0.998 119.052 119.950 0.167 0.000 2.546 197 F HA 0.400 4.927 4.527 0.000 0.000 0.320 197 F C 0.102 175.990 175.800 0.147 0.000 1.076 197 F CA -1.766 56.353 58.000 0.199 0.000 0.928 197 F CB 0.939 40.112 39.000 0.290 0.000 1.189 197 F HN -0.058 nan 8.300 nan 0.000 0.465 198 N N 2.385 121.286 118.700 0.334 0.000 2.421 198 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 198 N C 0.613 176.253 175.510 0.218 0.000 1.173 198 N CA 0.292 53.470 53.050 0.213 0.000 0.960 198 N CB -0.180 38.411 38.487 0.174 0.000 1.273 198 N HN 0.556 nan 8.380 nan 0.000 0.497 199 N N 1.265 120.067 118.700 0.171 0.000 2.443 199 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 199 N C 0.671 176.252 175.510 0.118 0.000 1.037 199 N CA 0.711 53.851 53.050 0.149 0.000 0.896 199 N CB 0.233 38.748 38.487 0.047 0.000 0.959 199 N HN 0.428 nan 8.380 nan 0.000 0.442 200 S N 0.462 116.221 115.700 0.097 0.000 2.453 200 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 200 S C 1.605 176.254 174.600 0.082 0.000 1.005 200 S CA 0.462 58.707 58.200 0.075 0.000 0.949 200 S CB 0.273 63.509 63.200 0.060 0.000 0.774 200 S HN 0.244 nan 8.310 nan 0.000 0.510 201 I N 0.890 121.524 120.570 0.106 0.000 4.244 201 I HA 0.316 4.485 4.170 -0.000 0.000 0.318 201 I C 0.837 177.017 176.117 0.104 0.000 1.282 201 I CA -0.421 60.936 61.300 0.096 0.000 1.276 201 I CB -0.567 37.494 38.000 0.100 0.000 1.183 201 I HN 0.262 nan 8.210 nan 0.000 0.431 202 I N 0.868 121.533 120.570 0.158 0.000 3.112 202 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 202 I C -1.938 174.266 176.117 0.146 0.000 1.227 202 I CA -1.365 60.050 61.300 0.191 0.000 1.369 202 I CB -0.731 37.493 38.000 0.374 0.000 1.376 202 I HN -0.103 nan 8.210 nan 0.000 0.608 203 P HA -0.058 nan 4.420 nan 0.000 0.264 203 P C 0.143 177.498 177.300 0.092 0.000 1.179 203 P CA 0.352 63.500 63.100 0.080 0.000 0.763 203 P CB 0.514 32.256 31.700 0.071 0.000 0.806 204 E N 1.805 122.038 120.200 0.055 0.000 2.153 204 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 204 E C 0.362 177.000 176.600 0.062 0.000 0.988 204 E CA 1.485 57.919 56.400 0.056 0.000 0.811 204 E CB -0.221 29.496 29.700 0.030 0.000 0.746 204 E HN 0.369 nan 8.360 nan 0.000 0.466 205 D N 0.438 120.867 120.400 0.047 0.000 2.587 205 D HA 0.047 4.687 4.640 -0.000 0.000 0.233 205 D C -0.589 175.745 176.300 0.057 0.000 1.213 205 D CA 0.091 54.117 54.000 0.044 0.000 0.827 205 D CB 0.330 41.135 40.800 0.008 0.000 1.006 205 D HN 0.023 nan 8.370 nan 0.000 0.490 206 T N 1.476 116.073 114.554 0.071 0.000 2.829 206 T HA -0.024 4.326 4.350 -0.000 0.000 0.293 206 T C 0.054 174.743 174.700 -0.018 0.000 0.970 206 T CA -0.058 62.016 62.100 -0.043 0.000 1.168 206 T CB 0.256 69.031 68.868 -0.155 0.000 0.911 206 T HN -0.005 nan 8.240 nan 0.000 0.535 207 F N 4.383 124.130 119.950 -0.338 0.000 2.420 207 F HA 0.474 5.001 4.527 0.000 0.000 0.352 207 F C -0.800 174.711 175.800 -0.482 0.000 1.108 207 F CA -2.054 55.793 58.000 -0.256 0.000 1.162 207 F CB 0.131 39.006 39.000 -0.207 0.000 1.118 207 F HN 0.480 nan 8.300 nan 0.000 0.510 208 F N 7.248 126.912 119.950 -0.478 0.000 2.449 208 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 208 F C -1.933 173.496 175.800 -0.619 0.000 1.245 208 F CA -1.773 55.911 58.000 -0.526 0.000 1.193 208 F CB -0.022 38.804 39.000 -0.290 0.000 1.425 208 F HN 0.329 nan 8.300 nan 0.000 0.544 209 P HA 0.181 nan 4.420 nan 0.000 0.271 209 P C 0.003 177.183 177.300 -0.200 0.000 1.218 209 P CA -0.004 62.745 63.100 -0.585 0.000 0.780 209 P CB 1.425 32.741 31.700 -0.640 0.000 0.901 210 S N 0.000 115.645 115.700 -0.092 0.000 2.498 210 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 210 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 210 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517