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 1pn2_1_B DATA FIRST_RESID 5 DATA SEQUENCE PVWRFDDRDV ILYNIALGAT TKQLKYVYEN DSDFQVIPTF GHLITFNSGK DATA SEQUENCE SQNSFAKLLR NFNPXLLLHG EHYLKVHSWP PPTEGEIKTT FEPIATTPKG DATA SEQUENCE TNVVIVHGSK SVDNKSGELI YSNEATYFIR NCQADNKVYA DRPAFATNQF DATA SEQUENCE LAPKRAPDYQ VDVPVSEDLA ALYRLSGDRN PLHIDPNFAK GAKFPKPILH DATA SEQUENCE GXCTYGLSAK ALIDKFGXFN EIKARFTGIV FPGETLRVLA WKESDDTIVF DATA SEQUENCE QTHVVDRGTI AINNAAIKLV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.387 177.300 0.145 0.000 1.155 5 P CA 0.000 63.178 63.100 0.130 0.000 0.800 5 P CB 0.000 31.809 31.700 0.183 0.000 0.726 6 V N 2.423 122.427 119.914 0.150 0.000 2.435 6 V HA 0.595 4.715 4.120 -0.001 0.000 0.290 6 V C -0.906 175.360 176.094 0.287 0.000 1.030 6 V CA -0.298 62.112 62.300 0.184 0.000 0.881 6 V CB 2.073 33.973 31.823 0.129 0.000 0.983 6 V HN 0.658 nan 8.190 nan 0.000 0.445 7 W N 6.354 127.717 121.300 0.105 0.000 2.411 7 W HA 0.558 5.217 4.660 -0.001 0.000 0.317 7 W C -0.193 176.454 176.519 0.213 0.000 1.030 7 W CA -1.354 56.074 57.345 0.139 0.000 1.239 7 W CB 1.056 30.590 29.460 0.124 0.000 1.304 7 W HN 0.454 nan 8.180 nan 0.000 0.437 8 R N 6.586 127.134 120.500 0.081 0.000 2.255 8 R HA 0.475 4.814 4.340 -0.001 0.000 0.326 8 R C -1.087 175.016 176.300 -0.328 0.000 0.986 8 R CA -0.401 55.608 56.100 -0.152 0.000 0.847 8 R CB 0.429 30.702 30.300 -0.045 0.000 1.111 8 R HN 0.410 nan 8.270 nan 0.000 0.452 9 F N 1.486 121.092 119.950 -0.573 0.000 2.603 9 F HA 0.662 5.189 4.527 -0.001 0.000 0.317 9 F C -1.132 174.534 175.800 -0.223 0.000 1.066 9 F CA -1.155 56.542 58.000 -0.505 0.000 0.941 9 F CB 1.478 39.926 39.000 -0.920 0.000 1.291 9 F HN 0.490 nan 8.300 nan 0.000 0.472 10 D N -0.935 119.479 120.400 0.023 0.000 2.812 10 D HA 0.204 4.844 4.640 -0.001 0.000 0.318 10 D C -0.043 176.335 176.300 0.130 0.000 1.234 10 D CA -0.301 53.682 54.000 -0.027 0.000 0.989 10 D CB 0.153 40.924 40.800 -0.048 0.000 1.442 10 D HN 0.501 nan 8.370 nan 0.000 0.537 11 D N -0.689 119.778 120.400 0.112 0.000 2.263 11 D HA -0.195 4.445 4.640 -0.001 0.000 0.208 11 D C 1.595 178.026 176.300 0.219 0.000 0.971 11 D CA 0.941 55.077 54.000 0.225 0.000 0.867 11 D CB -0.118 40.745 40.800 0.104 0.000 0.929 11 D HN 0.392 nan 8.370 nan 0.000 0.492 12 R N 0.595 121.189 120.500 0.156 0.000 2.075 12 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 12 R C 1.203 177.630 176.300 0.211 0.000 1.126 12 R CA 1.415 57.609 56.100 0.157 0.000 0.963 12 R CB -0.038 30.332 30.300 0.116 0.000 0.858 12 R HN 0.099 nan 8.270 nan 0.000 0.435 13 D N 0.091 120.648 120.400 0.261 0.000 2.117 13 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 13 D C 1.975 178.534 176.300 0.431 0.000 0.987 13 D CA 1.227 55.454 54.000 0.379 0.000 0.829 13 D CB -0.154 40.956 40.800 0.516 0.000 0.961 13 D HN 0.105 nan 8.370 nan 0.000 0.460 14 V N 1.447 121.511 119.914 0.251 0.000 2.261 14 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 14 V C 2.561 178.786 176.094 0.218 0.000 1.047 14 V CA 1.265 63.586 62.300 0.034 0.000 1.015 14 V CB -0.352 31.406 31.823 -0.109 0.000 0.642 14 V HN 0.144 nan 8.190 nan 0.000 0.446 15 I N -0.695 120.041 120.570 0.277 0.000 2.286 15 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 15 I C 2.348 178.596 176.117 0.219 0.000 1.104 15 I CA 1.020 62.482 61.300 0.271 0.000 1.397 15 I CB -0.392 37.769 38.000 0.268 0.000 1.072 15 I HN 0.293 nan 8.210 nan 0.000 0.417 16 L N 0.293 121.646 121.223 0.218 0.000 2.042 16 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 16 L C 2.480 179.466 176.870 0.194 0.000 1.076 16 L CA 2.000 56.946 54.840 0.177 0.000 0.749 16 L CB -0.944 41.212 42.059 0.161 0.000 0.893 16 L HN 0.250 nan 8.230 nan 0.000 0.432 17 Y N 0.316 120.700 120.300 0.141 0.000 2.133 17 Y HA -0.236 4.313 4.550 -0.001 0.000 0.287 17 Y C 2.471 178.449 175.900 0.129 0.000 1.134 17 Y CA 2.037 60.225 58.100 0.146 0.000 1.133 17 Y CB -0.371 38.277 38.460 0.313 0.000 0.987 17 Y HN 0.325 nan 8.280 nan 0.000 0.502 18 N N 0.662 119.447 118.700 0.141 0.000 2.104 18 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 18 N C 1.968 177.448 175.510 -0.050 0.000 1.024 18 N CA 2.034 55.061 53.050 -0.038 0.000 0.853 18 N CB -0.533 37.967 38.487 0.023 0.000 1.008 18 N HN 0.461 nan 8.380 nan 0.000 0.424 19 I N 0.869 121.463 120.570 0.041 0.000 2.226 19 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 19 I C 2.157 178.284 176.117 0.016 0.000 1.100 19 I CA 0.972 62.300 61.300 0.048 0.000 1.374 19 I CB -0.287 37.761 38.000 0.079 0.000 1.057 19 I HN 0.069 nan 8.210 nan 0.000 0.413 20 A N 0.564 123.388 122.820 0.005 0.000 2.019 20 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 20 A C 2.086 179.657 177.584 -0.021 0.000 1.164 20 A CA 1.248 53.300 52.037 0.026 0.000 0.644 20 A CB -0.637 18.417 19.000 0.089 0.000 0.805 20 A HN 0.466 nan 8.150 nan 0.000 0.449 21 L N -1.678 119.476 121.223 -0.115 0.000 2.611 21 L HA 0.272 4.611 4.340 -0.001 0.000 0.229 21 L C 1.452 178.279 176.870 -0.072 0.000 1.137 21 L CA 0.514 55.277 54.840 -0.128 0.000 0.901 21 L CB -0.118 41.807 42.059 -0.223 0.000 1.098 21 L HN 0.557 nan 8.230 nan 0.000 0.456 22 G N 0.108 108.887 108.800 -0.035 0.000 2.168 22 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.197 22 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.197 22 G C 0.377 175.299 174.900 0.037 0.000 0.997 22 G CA -0.178 44.925 45.100 0.005 0.000 0.658 22 G HN 0.419 nan 8.290 nan 0.000 0.513 23 A N 0.863 123.702 122.820 0.030 0.000 2.520 23 A HA 0.631 4.950 4.320 -0.001 0.000 0.245 23 A C 1.021 178.688 177.584 0.138 0.000 1.072 23 A CA 1.483 53.599 52.037 0.132 0.000 0.761 23 A CB 0.095 19.178 19.000 0.138 0.000 1.004 23 A HN 1.816 nan 8.150 nan 0.000 0.499 24 T N -0.732 113.915 114.554 0.155 0.000 2.937 24 T HA 0.448 4.798 4.350 -0.001 0.000 0.283 24 T C 1.068 175.832 174.700 0.107 0.000 1.012 24 T CA 0.165 62.329 62.100 0.107 0.000 0.997 24 T CB 1.036 69.951 68.868 0.079 0.000 1.136 24 T HN 0.386 nan 8.240 nan 0.000 0.551 25 T N 0.445 115.041 114.554 0.069 0.000 2.962 25 T HA -0.017 4.333 4.350 -0.001 0.000 0.270 25 T C 1.785 176.507 174.700 0.036 0.000 1.088 25 T CA 0.887 63.016 62.100 0.048 0.000 1.127 25 T CB -0.230 68.649 68.868 0.018 0.000 0.883 25 T HN 0.560 nan 8.240 nan 0.000 0.493 26 K N 1.194 121.617 120.400 0.038 0.000 2.097 26 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 26 K C 0.950 177.566 176.600 0.027 0.000 1.049 26 K CA 0.941 57.244 56.287 0.027 0.000 0.933 26 K CB -0.060 32.456 32.500 0.026 0.000 0.717 26 K HN 0.472 nan 8.250 nan 0.000 0.442 27 Q N 1.467 121.297 119.800 0.050 0.000 2.835 27 Q HA 0.166 4.506 4.340 -0.001 0.000 0.235 27 Q C 0.832 176.864 176.000 0.052 0.000 1.313 27 Q CA -0.256 55.555 55.803 0.014 0.000 1.053 27 Q CB 0.378 29.147 28.738 0.051 0.000 1.443 27 Q HN 0.221 nan 8.270 nan 0.000 0.576 28 L N 1.213 122.472 121.223 0.061 0.000 2.191 28 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 28 L C 2.366 179.349 176.870 0.188 0.000 1.103 28 L CA 1.291 56.222 54.840 0.152 0.000 0.769 28 L CB -0.472 41.690 42.059 0.172 0.000 0.908 28 L HN 0.531 nan 8.230 nan 0.000 0.438 29 K N -0.564 119.859 120.400 0.038 0.000 2.211 29 K HA -0.227 4.093 4.320 -0.001 0.000 0.204 29 K C 1.611 178.279 176.600 0.112 0.000 1.047 29 K CA 1.651 57.938 56.287 -0.000 0.000 0.935 29 K CB -0.363 32.000 32.500 -0.230 0.000 0.728 29 K HN 0.222 nan 8.250 nan 0.000 0.452 30 Y N 0.806 121.214 120.300 0.180 0.000 2.476 30 Y HA 0.055 4.605 4.550 -0.001 0.000 0.283 30 Y C 2.155 178.229 175.900 0.291 0.000 1.109 30 Y CA 0.169 58.362 58.100 0.155 0.000 1.246 30 Y CB 0.468 38.986 38.460 0.097 0.000 1.068 30 Y HN 0.092 nan 8.280 nan 0.000 0.552 31 V N -4.164 116.015 119.914 0.442 0.000 3.477 31 V HA 0.287 4.406 4.120 -0.001 0.000 0.297 31 V C -0.763 175.522 176.094 0.318 0.000 1.433 31 V CA -0.087 62.420 62.300 0.344 0.000 1.052 31 V CB -0.212 31.749 31.823 0.230 0.000 0.895 31 V HN 0.089 nan 8.190 nan 0.000 0.438 32 Y N 2.789 123.157 120.300 0.114 0.000 2.322 32 Y HA 0.471 5.021 4.550 -0.001 0.000 0.324 32 Y C 1.213 176.812 175.900 -0.501 0.000 1.027 32 Y CA -1.725 56.305 58.100 -0.117 0.000 1.179 32 Y CB 1.758 40.188 38.460 -0.049 0.000 1.136 32 Y HN 0.318 nan 8.280 nan 0.000 0.449 33 E N 2.278 121.872 120.200 -1.011 0.000 2.267 33 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 33 E C -0.239 175.692 176.600 -1.114 0.000 0.998 33 E CA 1.500 56.907 56.400 -1.654 0.000 0.830 33 E CB 0.016 29.171 29.700 -0.909 0.000 0.751 33 E HN 0.618 nan 8.360 nan 0.000 0.491 34 N N 1.389 119.322 118.700 -1.279 0.000 2.336 34 N HA 0.009 4.749 4.740 -0.001 0.000 0.189 34 N C -0.367 174.747 175.510 -0.660 0.000 1.113 34 N CA 0.146 52.657 53.050 -0.898 0.000 0.858 34 N CB -0.041 37.984 38.487 -0.770 0.000 0.970 34 N HN 0.283 nan 8.380 nan 0.000 0.471 35 D N -0.349 119.693 120.400 -0.596 0.000 2.443 35 D HA 0.100 4.739 4.640 -0.001 0.000 0.239 35 D C 0.901 177.170 176.300 -0.051 0.000 1.136 35 D CA 0.193 54.117 54.000 -0.128 0.000 0.879 35 D CB 0.889 41.728 40.800 0.065 0.000 1.195 35 D HN -0.150 nan 8.370 nan 0.000 0.443 36 S N 1.841 117.531 115.700 -0.017 0.000 2.419 36 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 36 S C 0.510 175.116 174.600 0.011 0.000 1.019 36 S CA 0.894 59.089 58.200 -0.008 0.000 0.982 36 S CB 0.005 63.202 63.200 -0.004 0.000 0.789 36 S HN 0.574 nan 8.310 nan 0.000 0.490 37 D N 0.226 120.641 120.400 0.024 0.000 2.559 37 D HA 0.186 4.826 4.640 -0.001 0.000 0.234 37 D C -0.320 176.005 176.300 0.041 0.000 1.226 37 D CA -0.290 53.717 54.000 0.012 0.000 0.830 37 D CB -0.065 40.724 40.800 -0.018 0.000 1.028 37 D HN 0.235 nan 8.370 nan 0.000 0.492 38 F N 3.720 123.619 119.950 -0.084 0.000 2.623 38 F HA -0.012 4.514 4.527 -0.000 0.000 0.383 38 F C 0.416 176.183 175.800 -0.055 0.000 1.077 38 F CA 0.149 58.106 58.000 -0.071 0.000 1.268 38 F CB 0.282 39.219 39.000 -0.106 0.000 1.053 38 F HN 0.020 nan 8.300 nan 0.000 0.571 39 Q N 4.603 124.012 119.800 -0.651 0.000 2.472 39 Q HA 0.598 4.938 4.340 -0.001 0.000 0.281 39 Q C -2.212 173.529 176.000 -0.431 0.000 0.997 39 Q CA -1.237 54.283 55.803 -0.472 0.000 0.828 39 Q CB 1.824 30.462 28.738 -0.166 0.000 1.443 39 Q HN 0.545 nan 8.270 nan 0.000 0.390 40 V N 2.745 122.425 119.914 -0.390 0.000 2.472 40 V HA 0.458 4.577 4.120 -0.001 0.000 0.290 40 V C -0.321 175.698 176.094 -0.124 0.000 1.037 40 V CA -0.889 61.230 62.300 -0.300 0.000 0.908 40 V CB 1.285 32.803 31.823 -0.509 0.000 0.985 40 V HN 0.797 nan 8.190 nan 0.000 0.454 41 I N 9.816 130.359 120.570 -0.045 0.000 2.587 41 I HA 0.185 4.355 4.170 -0.001 0.000 0.284 41 I C -1.010 175.211 176.117 0.174 0.000 1.134 41 I CA -1.057 60.255 61.300 0.019 0.000 1.410 41 I CB 1.166 39.156 38.000 -0.016 0.000 1.392 41 I HN 0.599 nan 8.210 nan 0.000 0.545 42 P HA -0.151 nan 4.420 nan 0.000 0.225 42 P C 1.321 178.843 177.300 0.370 0.000 1.148 42 P CA 1.155 64.372 63.100 0.195 0.000 0.779 42 P CB -0.283 31.444 31.700 0.044 0.000 0.780 43 T N -3.664 111.167 114.554 0.462 0.000 2.977 43 T HA -0.191 4.159 4.350 -0.001 0.000 0.271 43 T C 1.546 176.505 174.700 0.432 0.000 1.105 43 T CA 0.317 62.757 62.100 0.567 0.000 1.116 43 T CB -1.537 67.763 68.868 0.720 0.000 0.878 43 T HN -0.044 nan 8.240 nan 0.000 0.509 44 F N 3.009 122.961 119.950 0.003 0.000 2.141 44 F HA -0.121 4.406 4.527 -0.001 0.000 0.300 44 F C 2.328 177.783 175.800 -0.575 0.000 1.079 44 F CA 1.345 58.970 58.000 -0.625 0.000 1.264 44 F CB -0.838 37.858 39.000 -0.507 0.000 1.011 44 F HN 0.280 nan 8.300 nan 0.000 0.487 45 G N -0.491 107.965 108.800 -0.573 0.000 2.479 45 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.220 45 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.220 45 G C 1.587 176.143 174.900 -0.574 0.000 1.115 45 G CA 1.023 45.324 45.100 -1.333 0.000 0.757 45 G HN 0.692 nan 8.290 nan 0.000 0.560 46 H N 0.277 119.165 119.070 -0.305 0.000 2.495 46 H HA 0.123 4.679 4.556 -0.001 0.000 0.287 46 H C 2.101 177.270 175.328 -0.265 0.000 1.033 46 H CA 0.482 56.430 56.048 -0.167 0.000 1.307 46 H CB -0.439 29.237 29.762 -0.144 0.000 1.401 46 H HN 0.336 nan 8.280 nan 0.000 0.555 47 L N 1.408 121.991 121.223 -1.066 0.000 2.450 47 L HA -0.131 4.209 4.340 -0.001 0.000 0.224 47 L C 2.362 178.730 176.870 -0.837 0.000 1.149 47 L CA 0.565 54.812 54.840 -0.989 0.000 0.816 47 L CB -0.552 40.816 42.059 -1.153 0.000 0.932 47 L HN 0.278 nan 8.230 nan 0.000 0.449 48 I N -3.210 116.998 120.570 -0.604 0.000 2.399 48 I HA -0.237 3.932 4.170 -0.001 0.000 0.254 48 I C 2.203 178.160 176.117 -0.267 0.000 1.146 48 I CA 1.507 62.584 61.300 -0.372 0.000 1.412 48 I CB -1.630 36.303 38.000 -0.112 0.000 1.076 48 I HN -0.006 nan 8.210 nan 0.000 0.432 49 T N 1.517 115.848 114.554 -0.373 0.000 2.680 49 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 49 T C 1.240 175.514 174.700 -0.709 0.000 1.033 49 T CA 2.473 64.234 62.100 -0.565 0.000 1.152 49 T CB -0.566 67.658 68.868 -1.073 0.000 0.859 49 T HN 0.482 nan 8.240 nan 0.000 0.452 50 F N 0.522 120.306 119.950 -0.276 0.000 2.695 50 F HA 0.359 4.885 4.527 -0.000 0.000 0.303 50 F C 1.652 177.233 175.800 -0.366 0.000 1.091 50 F CA -0.297 57.532 58.000 -0.285 0.000 1.300 50 F CB 0.027 38.852 39.000 -0.291 0.000 1.071 50 F HN 0.105 nan 8.300 nan 0.000 0.578 51 N N -0.623 117.840 118.700 -0.395 0.000 2.238 51 N HA 0.093 4.833 4.740 -0.001 0.000 0.235 51 N C 0.027 175.440 175.510 -0.161 0.000 1.209 51 N CA 0.248 53.035 53.050 -0.438 0.000 0.879 51 N CB 0.752 38.485 38.487 -1.257 0.000 1.136 51 N HN -0.053 nan 8.380 nan 0.000 0.517 52 S N 0.038 115.696 115.700 -0.070 0.000 2.499 52 S HA 0.173 4.643 4.470 -0.001 0.000 0.238 52 S C 1.250 175.863 174.600 0.021 0.000 1.205 52 S CA -0.632 57.616 58.200 0.080 0.000 1.203 52 S CB 0.474 63.869 63.200 0.326 0.000 0.954 52 S HN 0.373 nan 8.310 nan 0.000 0.484 53 G N 2.230 111.025 108.800 -0.009 0.000 3.260 53 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.208 53 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.208 53 G C 0.662 175.542 174.900 -0.034 0.000 0.939 53 G CA 1.532 46.619 45.100 -0.021 0.000 1.376 53 G HN 0.599 nan 8.290 nan 0.000 0.585 54 K N -2.585 117.774 120.400 -0.069 0.000 1.177 54 K HA -0.198 4.121 4.320 -0.001 0.000 0.088 54 K C 2.347 178.871 176.600 -0.126 0.000 2.490 54 K CA 0.912 57.149 56.287 -0.083 0.000 1.035 54 K CB -1.232 31.239 32.500 -0.047 0.000 2.775 54 K HN 0.382 nan 8.250 nan 0.000 0.323 55 S N 1.433 117.075 115.700 -0.096 0.000 2.392 55 S HA -0.314 4.155 4.470 -0.001 0.000 0.232 55 S C 1.809 176.162 174.600 -0.411 0.000 1.041 55 S CA 1.868 60.004 58.200 -0.108 0.000 1.026 55 S CB -0.481 62.771 63.200 0.087 0.000 0.845 55 S HN 0.495 nan 8.310 nan 0.000 0.465 56 Q N 2.792 122.221 119.800 -0.617 0.000 2.197 56 Q HA -0.120 4.220 4.340 -0.001 0.000 0.207 56 Q C 0.860 176.601 176.000 -0.431 0.000 0.984 56 Q CA 1.843 57.077 55.803 -0.947 0.000 0.869 56 Q CB -0.768 27.660 28.738 -0.517 0.000 0.906 56 Q HN 0.630 nan 8.270 nan 0.000 0.426 57 N N -0.096 118.402 118.700 -0.336 0.000 2.322 57 N HA 0.027 4.767 4.740 -0.001 0.000 0.216 57 N C 0.456 175.606 175.510 -0.599 0.000 1.144 57 N CA 0.591 53.371 53.050 -0.449 0.000 0.830 57 N CB 0.270 38.540 38.487 -0.362 0.000 1.034 57 N HN 0.205 nan 8.380 nan 0.000 0.484 58 S N 0.372 115.873 115.700 -0.333 0.000 2.474 58 S HA -0.094 4.376 4.470 -0.001 0.000 0.235 58 S C 1.503 175.961 174.600 -0.237 0.000 0.997 58 S CA 0.584 58.672 58.200 -0.187 0.000 0.949 58 S CB -0.260 62.983 63.200 0.072 0.000 0.766 58 S HN 0.463 nan 8.310 nan 0.000 0.517 59 F N 1.099 120.769 119.950 -0.467 0.000 2.365 59 F HA 0.317 4.843 4.527 -0.001 0.000 0.300 59 F C 2.116 177.701 175.800 -0.358 0.000 1.090 59 F CA 0.412 58.146 58.000 -0.444 0.000 1.408 59 F CB -1.092 37.506 39.000 -0.670 0.000 1.060 59 F HN 0.184 nan 8.300 nan 0.000 0.534 60 A N 1.351 123.554 122.820 -1.028 0.000 2.019 60 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 60 A C 2.176 179.545 177.584 -0.359 0.000 1.164 60 A CA 1.586 53.139 52.037 -0.806 0.000 0.644 60 A CB -0.760 17.802 19.000 -0.731 0.000 0.805 60 A HN 0.532 nan 8.150 nan 0.000 0.449 61 K N -0.844 119.399 120.400 -0.262 0.000 2.283 61 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 61 K C 1.045 177.593 176.600 -0.086 0.000 1.048 61 K CA 0.866 57.071 56.287 -0.137 0.000 0.948 61 K CB -0.174 32.261 32.500 -0.108 0.000 0.742 61 K HN 0.326 nan 8.250 nan 0.000 0.458 62 L N 0.517 121.687 121.223 -0.089 0.000 2.446 62 L HA 0.113 4.453 4.340 -0.001 0.000 0.219 62 L C 0.641 177.501 176.870 -0.017 0.000 1.116 62 L CA 0.779 55.609 54.840 -0.017 0.000 0.844 62 L CB -0.183 41.890 42.059 0.024 0.000 0.970 62 L HN 0.049 nan 8.230 nan 0.000 0.457 63 L N -0.289 120.887 121.223 -0.079 0.000 2.399 63 L HA 0.441 4.780 4.340 -0.001 0.000 0.265 63 L C -0.033 176.831 176.870 -0.011 0.000 1.089 63 L CA -0.555 54.247 54.840 -0.064 0.000 0.802 63 L CB 0.949 42.893 42.059 -0.192 0.000 1.180 63 L HN 0.042 nan 8.230 nan 0.000 0.454 64 R N 0.878 121.395 120.500 0.029 0.000 2.807 64 R HA 0.408 4.748 4.340 -0.001 0.000 0.276 64 R C -0.484 175.861 176.300 0.075 0.000 0.979 64 R CA -1.044 55.083 56.100 0.045 0.000 0.928 64 R CB 1.035 31.352 30.300 0.029 0.000 1.191 64 R HN 0.531 nan 8.270 nan 0.000 0.471 65 N N 0.450 119.189 118.700 0.066 0.000 2.735 65 N HA -0.234 4.506 4.740 -0.001 0.000 0.248 65 N C -1.119 174.450 175.510 0.098 0.000 1.083 65 N CA 0.683 53.766 53.050 0.056 0.000 0.703 65 N CB -1.059 37.448 38.487 0.034 0.000 1.005 65 N HN 0.474 nan 8.380 nan 0.000 0.550 66 F N 1.461 121.384 119.950 -0.045 0.000 2.471 66 F HA 0.368 4.895 4.527 -0.000 0.000 0.365 66 F C 0.441 176.209 175.800 -0.053 0.000 1.095 66 F CA -1.211 56.758 58.000 -0.052 0.000 1.174 66 F CB 0.299 39.256 39.000 -0.072 0.000 1.105 66 F HN 0.005 nan 8.300 nan 0.000 0.535 67 N N 8.865 127.278 118.700 -0.477 0.000 2.446 67 N HA 0.396 5.136 4.740 -0.001 0.000 0.265 67 N C -2.814 172.256 175.510 -0.734 0.000 0.975 67 N CA -2.248 50.490 53.050 -0.520 0.000 0.928 67 N CB 1.622 39.978 38.487 -0.219 0.000 1.160 67 N HN 0.287 nan 8.380 nan 0.000 0.495 71 L N 2.259 123.534 121.223 0.087 0.000 2.326 71 L HA 0.565 4.905 4.340 -0.001 0.000 0.278 71 L C -0.923 176.068 176.870 0.202 0.000 1.092 71 L CA -0.202 54.734 54.840 0.160 0.000 0.810 71 L CB 1.063 43.245 42.059 0.205 0.000 1.153 71 L HN 0.034 nan 8.230 nan 0.000 0.439 72 L N 4.893 126.292 121.223 0.293 0.000 2.385 72 L HA 0.356 4.696 4.340 -0.001 0.000 0.273 72 L C -0.465 176.694 176.870 0.481 0.000 0.990 72 L CA -0.670 54.386 54.840 0.360 0.000 0.821 72 L CB 1.723 44.021 42.059 0.398 0.000 1.279 72 L HN 0.622 nan 8.230 nan 0.000 0.412 73 H N 2.271 121.529 119.070 0.314 0.000 3.089 73 H HA 0.121 4.676 4.556 -0.001 0.000 0.262 73 H C 0.744 176.260 175.328 0.313 0.000 1.160 73 H CA -0.087 56.155 56.048 0.323 0.000 1.482 73 H CB 1.117 30.982 29.762 0.171 0.000 1.511 73 H HN 0.863 nan 8.280 nan 0.000 0.483 74 G N 3.831 112.887 108.800 0.426 0.000 2.545 74 G HA2 0.002 3.962 3.960 -0.001 0.000 0.212 74 G HA3 0.002 3.962 3.960 -0.001 0.000 0.212 74 G C -0.018 175.040 174.900 0.264 0.000 1.144 74 G CA 0.001 45.297 45.100 0.326 0.000 0.813 74 G HN 0.578 nan 8.290 nan 0.000 0.531 75 E N -1.202 119.117 120.200 0.199 0.000 2.383 75 E HA 0.515 4.864 4.350 -0.001 0.000 0.275 75 E C -1.917 174.781 176.600 0.164 0.000 0.918 75 E CA -0.739 55.687 56.400 0.044 0.000 0.764 75 E CB 2.433 32.144 29.700 0.018 0.000 1.252 75 E HN 0.197 nan 8.360 nan 0.000 0.449 76 H N 0.508 119.591 119.070 0.022 0.000 2.865 76 H HA 0.409 4.964 4.556 -0.000 0.000 0.362 76 H C -2.075 173.442 175.328 0.315 0.000 1.114 76 H CA -0.584 55.569 56.048 0.176 0.000 1.208 76 H CB 1.214 31.007 29.762 0.052 0.000 1.727 76 H HN 0.520 nan 8.280 nan 0.000 0.534 77 Y N 5.223 125.397 120.300 -0.210 0.000 2.406 77 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 77 Y C -2.172 173.741 175.900 0.021 0.000 0.975 77 Y CA -1.007 57.121 58.100 0.048 0.000 1.056 77 Y CB 1.154 39.646 38.460 0.054 0.000 1.210 77 Y HN 0.692 nan 8.280 nan 0.000 0.448 78 L N 6.674 127.642 121.223 -0.424 0.000 2.431 78 L HA 0.637 4.976 4.340 -0.001 0.000 0.266 78 L C -1.752 174.843 176.870 -0.459 0.000 0.978 78 L CA -0.664 54.031 54.840 -0.241 0.000 0.822 78 L CB 1.806 44.023 42.059 0.264 0.000 1.310 78 L HN 0.768 nan 8.230 nan 0.000 0.409 79 K N 3.596 123.847 120.400 -0.247 0.000 2.378 79 K HA 0.675 4.995 4.320 -0.001 0.000 0.252 79 K C -1.808 174.815 176.600 0.039 0.000 0.931 79 K CA -0.697 55.491 56.287 -0.165 0.000 0.794 79 K CB 2.194 34.541 32.500 -0.255 0.000 1.181 79 K HN 0.448 nan 8.250 nan 0.000 0.425 80 V N 5.160 125.086 119.914 0.019 0.000 2.370 80 V HA 0.230 4.349 4.120 -0.001 0.000 0.279 80 V C 0.559 176.613 176.094 -0.066 0.000 1.029 80 V CA -0.495 61.833 62.300 0.048 0.000 0.870 80 V CB 1.119 33.062 31.823 0.201 0.000 0.984 80 V HN 0.887 nan 8.190 nan 0.000 0.451 81 H N 1.826 120.906 119.070 0.018 0.000 2.648 81 H HA 0.208 4.764 4.556 -0.001 0.000 0.265 81 H C 0.716 176.064 175.328 0.033 0.000 0.961 81 H CA 0.264 56.333 56.048 0.035 0.000 1.185 81 H CB 1.258 31.033 29.762 0.022 0.000 1.449 81 H HN 0.553 nan 8.280 nan 0.000 0.523 82 S N 0.930 116.692 115.700 0.102 0.000 2.733 82 S HA 0.153 4.622 4.470 -0.001 0.000 0.307 82 S C -1.329 173.277 174.600 0.010 0.000 1.127 82 S CA -0.683 57.544 58.200 0.044 0.000 1.097 82 S CB 0.686 63.866 63.200 -0.033 0.000 1.003 82 S HN 0.345 nan 8.310 nan 0.000 0.477 83 W N 7.347 128.605 121.300 -0.069 0.000 2.429 83 W HA 0.479 5.139 4.660 -0.001 0.000 0.314 83 W C -2.324 174.159 176.519 -0.061 0.000 1.062 83 W CA -1.810 55.490 57.345 -0.074 0.000 1.211 83 W CB 1.474 30.896 29.460 -0.063 0.000 1.305 83 W HN 0.555 nan 8.180 nan 0.000 0.476 84 P HA 0.404 nan 4.420 nan 0.000 0.282 84 P C -2.638 174.151 177.300 -0.852 0.000 1.259 84 P CA -1.273 60.924 63.100 -1.506 0.000 0.826 84 P CB 0.645 31.680 31.700 -1.108 0.000 1.064 85 P HA 0.187 nan 4.420 nan 0.000 0.272 85 P C -2.369 174.721 177.300 -0.349 0.000 1.223 85 P CA -1.111 61.675 63.100 -0.524 0.000 0.784 85 P CB -0.814 30.612 31.700 -0.457 0.000 0.923 86 P HA 0.103 nan 4.420 nan 0.000 0.278 86 P C 0.540 177.848 177.300 0.014 0.000 1.238 86 P CA -0.063 63.002 63.100 -0.059 0.000 0.794 86 P CB 0.481 32.215 31.700 0.056 0.000 0.955 87 T N -2.265 112.267 114.554 -0.036 0.000 3.069 87 T HA 0.188 4.538 4.350 -0.001 0.000 0.252 87 T C 0.342 175.088 174.700 0.076 0.000 1.053 87 T CA -0.092 61.980 62.100 -0.046 0.000 0.964 87 T CB -0.150 68.597 68.868 -0.202 0.000 1.005 87 T HN 0.648 nan 8.240 nan 0.000 0.532 88 E N -0.768 119.364 120.200 -0.113 0.000 2.412 88 E HA 0.644 4.994 4.350 -0.001 0.000 0.279 88 E C -0.227 175.807 176.600 -0.945 0.000 0.984 88 E CA -1.081 54.961 56.400 -0.596 0.000 0.788 88 E CB 1.399 30.916 29.700 -0.305 0.000 1.277 88 E HN 0.291 nan 8.360 nan 0.000 0.455 89 G N 0.823 108.809 108.800 -1.358 0.000 2.320 89 G HA2 0.134 4.094 3.960 -0.001 0.000 0.274 89 G HA3 0.134 4.094 3.960 -0.001 0.000 0.274 89 G C -1.648 172.821 174.900 -0.719 0.000 1.324 89 G CA -0.582 44.030 45.100 -0.813 0.000 0.957 89 G HN 0.648 nan 8.290 nan 0.000 0.481 90 E N -0.071 119.964 120.200 -0.275 0.000 2.218 90 E HA 0.604 4.954 4.350 -0.001 0.000 0.263 90 E C -0.381 176.261 176.600 0.070 0.000 0.879 90 E CA -0.815 55.537 56.400 -0.079 0.000 0.762 90 E CB 1.373 31.037 29.700 -0.061 0.000 1.166 90 E HN 0.747 nan 8.360 nan 0.000 0.415 91 I N 0.655 121.339 120.570 0.190 0.000 2.569 91 I HA 0.573 4.743 4.170 -0.001 0.000 0.296 91 I C -0.903 175.330 176.117 0.192 0.000 1.028 91 I CA -1.032 60.397 61.300 0.215 0.000 1.082 91 I CB 1.935 40.121 38.000 0.309 0.000 1.264 91 I HN 0.224 nan 8.210 nan 0.000 0.429 92 K N 3.865 124.341 120.400 0.126 0.000 2.235 92 K HA 0.536 4.855 4.320 -0.001 0.000 0.266 92 K C -0.985 175.644 176.600 0.049 0.000 0.980 92 K CA -0.298 56.044 56.287 0.093 0.000 0.849 92 K CB 1.595 34.132 32.500 0.061 0.000 1.098 92 K HN 0.813 nan 8.250 nan 0.000 0.445 93 T N 2.722 117.289 114.554 0.022 0.000 2.797 93 T HA 0.264 4.614 4.350 -0.001 0.000 0.279 93 T C -0.760 173.842 174.700 -0.164 0.000 0.991 93 T CA -0.489 61.531 62.100 -0.132 0.000 0.979 93 T CB 1.525 70.259 68.868 -0.224 0.000 0.943 93 T HN 0.483 nan 8.240 nan 0.000 0.444 94 T N 3.810 118.226 114.554 -0.229 0.000 2.771 94 T HA 0.553 4.903 4.350 -0.001 0.000 0.281 94 T C -0.630 173.894 174.700 -0.292 0.000 0.982 94 T CA -0.384 61.633 62.100 -0.139 0.000 0.978 94 T CB 0.189 69.016 68.868 -0.067 0.000 0.930 94 T HN 0.317 nan 8.240 nan 0.000 0.447 95 F N 2.397 122.342 119.950 -0.009 0.000 2.421 95 F HA 0.550 5.077 4.527 -0.001 0.000 0.337 95 F C 0.818 176.597 175.800 -0.036 0.000 1.105 95 F CA -0.752 57.212 58.000 -0.060 0.000 1.049 95 F CB 1.358 40.373 39.000 0.025 0.000 1.139 95 F HN 0.300 nan 8.300 nan 0.000 0.479 96 E N 3.175 123.409 120.200 0.057 0.000 2.291 96 E HA 0.287 4.636 4.350 -0.001 0.000 0.276 96 E C -2.765 173.872 176.600 0.062 0.000 0.896 96 E CA -2.271 54.163 56.400 0.057 0.000 0.774 96 E CB 2.137 31.847 29.700 0.017 0.000 1.227 96 E HN 0.164 nan 8.360 nan 0.000 0.413 97 P HA 0.178 nan 4.420 nan 0.000 0.266 97 P C 0.465 177.819 177.300 0.091 0.000 1.195 97 P CA 0.245 63.426 63.100 0.135 0.000 0.768 97 P CB 0.824 32.458 31.700 -0.110 0.000 0.838 98 I N 0.958 121.640 120.570 0.187 0.000 3.445 98 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 98 I C 0.685 176.972 176.117 0.283 0.000 1.198 98 I CA 0.487 61.908 61.300 0.201 0.000 1.417 98 I CB 0.321 38.386 38.000 0.109 0.000 1.205 98 I HN 0.336 nan 8.210 nan 0.000 0.448 99 A N 0.295 123.281 122.820 0.278 0.000 2.594 99 A HA 0.628 4.947 4.320 -0.001 0.000 0.296 99 A C -0.673 177.040 177.584 0.215 0.000 1.061 99 A CA -0.344 51.827 52.037 0.224 0.000 0.689 99 A CB 1.052 20.111 19.000 0.099 0.000 1.280 99 A HN 0.077 nan 8.150 nan 0.000 0.406 100 T N -0.885 113.778 114.554 0.181 0.000 2.879 100 T HA 0.747 5.097 4.350 -0.001 0.000 0.290 100 T C -0.745 174.001 174.700 0.076 0.000 0.993 100 T CA -0.507 61.676 62.100 0.139 0.000 0.975 100 T CB 1.542 70.515 68.868 0.176 0.000 0.981 100 T HN 0.716 nan 8.240 nan 0.000 0.439 101 T N 5.017 119.614 114.554 0.071 0.000 2.963 101 T HA 0.470 4.820 4.350 -0.001 0.000 0.328 101 T C -2.881 171.857 174.700 0.062 0.000 1.048 101 T CA -1.109 61.024 62.100 0.055 0.000 1.033 101 T CB 1.201 70.101 68.868 0.053 0.000 1.010 101 T HN 0.427 nan 8.240 nan 0.000 0.469 102 P HA 0.262 nan 4.420 nan 0.000 0.267 102 P C -0.617 176.718 177.300 0.058 0.000 1.205 102 P CA -0.277 62.853 63.100 0.049 0.000 0.765 102 P CB 0.412 32.134 31.700 0.036 0.000 0.828 103 K N 3.073 123.519 120.400 0.076 0.000 2.664 103 K HA 0.486 4.806 4.320 -0.001 0.000 0.234 103 K C 0.799 177.454 176.600 0.092 0.000 0.980 103 K CA -0.417 55.925 56.287 0.092 0.000 0.996 103 K CB 1.207 33.792 32.500 0.142 0.000 1.190 103 K HN 0.667 nan 8.250 nan 0.000 0.479 104 G N 1.608 110.447 108.800 0.065 0.000 2.629 104 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.313 104 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.313 104 G C 0.937 175.868 174.900 0.051 0.000 1.217 104 G CA 1.042 46.176 45.100 0.058 0.000 0.994 104 G HN 0.602 nan 8.290 nan 0.000 0.549 105 T N -0.517 114.071 114.554 0.056 0.000 3.107 105 T HA 0.332 4.682 4.350 -0.001 0.000 0.249 105 T C 0.772 175.486 174.700 0.024 0.000 1.096 105 T CA 0.991 63.114 62.100 0.038 0.000 1.012 105 T CB -0.159 68.731 68.868 0.036 0.000 0.977 105 T HN 0.640 nan 8.240 nan 0.000 0.527 106 N N 0.504 119.224 118.700 0.033 0.000 2.531 106 N HA 0.647 5.386 4.740 -0.001 0.000 0.290 106 N C -1.619 173.886 175.510 -0.010 0.000 1.257 106 N CA -0.642 52.385 53.050 -0.038 0.000 0.863 106 N CB 2.283 40.738 38.487 -0.054 0.000 1.320 106 N HN 0.093 nan 8.380 nan 0.000 0.538 107 V N 0.162 120.032 119.914 -0.074 0.000 2.841 107 V HA 0.428 4.548 4.120 -0.001 0.000 0.310 107 V C -1.319 174.799 176.094 0.041 0.000 1.090 107 V CA -0.601 61.704 62.300 0.009 0.000 0.930 107 V CB 1.970 33.801 31.823 0.012 0.000 1.014 107 V HN 0.340 nan 8.190 nan 0.000 0.425 108 V N 7.791 127.782 119.914 0.127 0.000 2.350 108 V HA 0.507 4.627 4.120 -0.001 0.000 0.276 108 V C -0.012 176.151 176.094 0.114 0.000 1.028 108 V CA -0.304 62.099 62.300 0.171 0.000 0.860 108 V CB 1.299 33.240 31.823 0.197 0.000 0.990 108 V HN 0.750 nan 8.190 nan 0.000 0.453 109 I N 5.758 126.391 120.570 0.105 0.000 2.404 109 I HA 0.554 4.724 4.170 -0.001 0.000 0.293 109 I C -0.606 175.539 176.117 0.047 0.000 0.992 109 I CA -0.428 60.919 61.300 0.079 0.000 1.149 109 I CB 1.670 39.694 38.000 0.041 0.000 1.315 109 I HN 0.350 nan 8.210 nan 0.000 0.446 110 V N 7.626 127.577 119.914 0.063 0.000 2.350 110 V HA 0.299 4.418 4.120 -0.001 0.000 0.276 110 V C -0.147 176.012 176.094 0.109 0.000 1.028 110 V CA -0.453 61.868 62.300 0.035 0.000 0.860 110 V CB 0.793 32.640 31.823 0.040 0.000 0.990 110 V HN 0.641 nan 8.190 nan 0.000 0.453 111 H N 3.502 122.531 119.070 -0.069 0.000 2.511 111 H HA 0.607 5.163 4.556 -0.001 0.000 0.328 111 H C 0.097 175.471 175.328 0.077 0.000 1.044 111 H CA -0.374 55.689 56.048 0.025 0.000 1.212 111 H CB 1.791 31.567 29.762 0.023 0.000 1.428 111 H HN 0.793 nan 8.280 nan 0.000 0.483 112 G N 2.232 110.940 108.800 -0.153 0.000 2.410 112 G HA2 0.425 4.385 3.960 -0.001 0.000 0.330 112 G HA3 0.425 4.385 3.960 -0.001 0.000 0.330 112 G C -0.953 173.835 174.900 -0.187 0.000 1.142 112 G CA -0.492 44.545 45.100 -0.105 0.000 0.902 112 G HN 0.595 nan 8.290 nan 0.000 0.491 113 S N 0.150 115.770 115.700 -0.134 0.000 2.564 113 S HA 0.751 5.221 4.470 -0.001 0.000 0.274 113 S C -1.053 173.443 174.600 -0.173 0.000 1.124 113 S CA -1.024 56.998 58.200 -0.298 0.000 0.869 113 S CB 2.458 65.303 63.200 -0.591 0.000 1.105 113 S HN 0.541 nan 8.310 nan 0.000 0.472 114 K N 1.306 121.572 120.400 -0.223 0.000 2.507 114 K HA 0.587 4.907 4.320 -0.001 0.000 0.252 114 K C -1.291 175.240 176.600 -0.115 0.000 0.943 114 K CA -0.581 55.637 56.287 -0.115 0.000 0.808 114 K CB 2.239 34.681 32.500 -0.097 0.000 1.142 114 K HN 0.600 nan 8.250 nan 0.000 0.426 115 S N 1.917 117.608 115.700 -0.014 0.000 2.456 115 S HA 0.430 4.900 4.470 -0.001 0.000 0.316 115 S C -0.366 174.274 174.600 0.067 0.000 1.089 115 S CA -0.855 57.374 58.200 0.048 0.000 1.101 115 S CB 1.198 64.493 63.200 0.158 0.000 0.995 115 S HN 0.441 nan 8.310 nan 0.000 0.468 116 V N 0.616 120.558 119.914 0.046 0.000 3.019 116 V HA 0.645 4.765 4.120 -0.001 0.000 0.317 116 V C -0.478 175.651 176.094 0.057 0.000 1.094 116 V CA -1.315 61.004 62.300 0.031 0.000 1.000 116 V CB 1.664 33.487 31.823 -0.000 0.000 1.060 116 V HN 0.708 nan 8.190 nan 0.000 0.443 117 D N 1.929 122.351 120.400 0.037 0.000 2.371 117 D HA 0.119 4.759 4.640 -0.001 0.000 0.256 117 D C 0.970 177.286 176.300 0.027 0.000 1.193 117 D CA 0.259 54.280 54.000 0.036 0.000 0.881 117 D CB 0.873 41.679 40.800 0.010 0.000 1.143 117 D HN 0.735 nan 8.370 nan 0.000 0.473 118 N N 3.415 122.135 118.700 0.034 0.000 2.381 118 N HA -0.149 4.591 4.740 -0.001 0.000 0.182 118 N C 1.003 176.519 175.510 0.011 0.000 1.025 118 N CA 0.977 54.044 53.050 0.028 0.000 0.888 118 N CB 0.123 38.634 38.487 0.039 0.000 0.965 118 N HN 0.418 nan 8.380 nan 0.000 0.438 119 K N -1.069 119.330 120.400 -0.001 0.000 2.373 119 K HA 0.156 4.475 4.320 -0.001 0.000 0.202 119 K C 0.705 177.299 176.600 -0.009 0.000 1.025 119 K CA 0.334 56.616 56.287 -0.009 0.000 1.115 119 K CB 0.248 32.736 32.500 -0.020 0.000 0.858 119 K HN 0.214 nan 8.250 nan 0.000 0.525 120 S N -2.787 112.910 115.700 -0.006 0.000 2.617 120 S HA 0.182 4.651 4.470 -0.001 0.000 0.278 120 S C 1.168 175.766 174.600 -0.004 0.000 1.082 120 S CA 0.451 58.647 58.200 -0.007 0.000 1.228 120 S CB 0.794 63.988 63.200 -0.011 0.000 1.130 120 S HN 0.273 nan 8.310 nan 0.000 0.621 121 G N 1.711 110.511 108.800 -0.001 0.000 2.179 121 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 121 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 121 G C -0.196 174.699 174.900 -0.008 0.000 0.977 121 G CA 0.373 45.472 45.100 -0.002 0.000 0.641 121 G HN 0.805 nan 8.290 nan 0.000 0.533 122 E N 0.493 120.688 120.200 -0.008 0.000 2.415 122 E HA 0.284 4.633 4.350 -0.001 0.000 0.260 122 E C 0.538 177.126 176.600 -0.020 0.000 1.016 122 E CA -0.792 55.601 56.400 -0.013 0.000 0.924 122 E CB 0.195 29.889 29.700 -0.011 0.000 0.961 122 E HN 0.303 nan 8.360 nan 0.000 0.459 123 L N 6.949 128.148 121.223 -0.040 0.000 2.534 123 L HA -0.064 4.276 4.340 -0.001 0.000 0.271 123 L C 0.402 177.249 176.870 -0.039 0.000 1.178 123 L CA 0.492 55.284 54.840 -0.080 0.000 0.907 123 L CB 0.341 42.283 42.059 -0.195 0.000 1.164 123 L HN 0.670 nan 8.230 nan 0.000 0.482 124 I N 4.738 125.291 120.570 -0.029 0.000 2.962 124 I HA 0.104 4.273 4.170 -0.001 0.000 0.246 124 I C 0.108 176.144 176.117 -0.136 0.000 1.091 124 I CA 0.494 61.728 61.300 -0.110 0.000 1.469 124 I CB -0.892 37.026 38.000 -0.136 0.000 1.324 124 I HN 0.395 nan 8.210 nan 0.000 0.461 125 Y N 1.009 121.401 120.300 0.153 0.000 2.509 125 Y HA 0.502 5.052 4.550 -0.001 0.000 0.341 125 Y C 0.515 176.525 175.900 0.183 0.000 1.038 125 Y CA -0.995 57.228 58.100 0.205 0.000 1.089 125 Y CB 1.628 40.166 38.460 0.132 0.000 1.241 125 Y HN 0.019 nan 8.280 nan 0.000 0.468 126 S N 1.777 117.741 115.700 0.440 0.000 2.542 126 S HA 0.636 5.106 4.470 -0.001 0.000 0.293 126 S C -1.336 173.389 174.600 0.208 0.000 1.089 126 S CA -0.944 57.427 58.200 0.285 0.000 0.961 126 S CB 1.577 64.998 63.200 0.367 0.000 1.062 126 S HN 0.696 nan 8.310 nan 0.000 0.483 127 N N 1.372 120.155 118.700 0.139 0.000 2.238 127 N HA 0.377 5.116 4.740 -0.001 0.000 0.302 127 N C -1.528 174.028 175.510 0.077 0.000 1.072 127 N CA -0.571 52.539 53.050 0.100 0.000 0.792 127 N CB 2.272 40.869 38.487 0.184 0.000 1.425 127 N HN 0.736 nan 8.380 nan 0.000 0.478 128 E N 0.916 121.132 120.200 0.026 0.000 2.220 128 E HA 0.473 4.822 4.350 -0.001 0.000 0.256 128 E C -1.115 175.370 176.600 -0.192 0.000 0.881 128 E CA -0.713 55.690 56.400 0.005 0.000 0.766 128 E CB 1.998 31.771 29.700 0.122 0.000 1.187 128 E HN 0.554 nan 8.360 nan 0.000 0.419 129 A N 2.694 125.434 122.820 -0.133 0.000 2.292 129 A HA 0.543 4.862 4.320 -0.001 0.000 0.319 129 A C -0.127 177.254 177.584 -0.339 0.000 1.206 129 A CA -0.474 51.476 52.037 -0.146 0.000 0.835 129 A CB 0.997 19.858 19.000 -0.231 0.000 1.164 129 A HN 0.444 nan 8.150 nan 0.000 0.505 130 T N 2.935 117.365 114.554 -0.206 0.000 2.749 130 T HA 0.529 4.879 4.350 -0.001 0.000 0.287 130 T C -1.197 173.401 174.700 -0.171 0.000 0.970 130 T CA 0.309 62.314 62.100 -0.159 0.000 0.980 130 T CB 0.002 68.876 68.868 0.010 0.000 0.924 130 T HN 0.396 nan 8.240 nan 0.000 0.456 131 Y N 2.022 122.387 120.300 0.109 0.000 2.377 131 Y HA 0.598 5.147 4.550 -0.001 0.000 0.339 131 Y C -0.394 175.607 175.900 0.168 0.000 1.011 131 Y CA -1.934 56.230 58.100 0.106 0.000 1.093 131 Y CB 1.105 39.500 38.460 -0.109 0.000 1.201 131 Y HN 0.634 nan 8.280 nan 0.000 0.455 132 F N 4.924 125.030 119.950 0.260 0.000 2.388 132 F HA 0.708 5.234 4.527 -0.001 0.000 0.358 132 F C -1.202 174.711 175.800 0.188 0.000 1.122 132 F CA -1.368 56.740 58.000 0.181 0.000 1.056 132 F CB 0.355 39.443 39.000 0.147 0.000 1.155 132 F HN 0.343 nan 8.300 nan 0.000 0.461 133 I N 6.980 127.186 120.570 -0.607 0.000 2.410 133 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 133 I C -0.202 175.565 176.117 -0.582 0.000 1.009 133 I CA -0.871 60.194 61.300 -0.391 0.000 1.111 133 I CB 1.231 39.231 38.000 0.001 0.000 1.262 133 I HN 0.418 nan 8.210 nan 0.000 0.443 134 R N 5.062 125.287 120.500 -0.457 0.000 2.543 134 R HA 0.195 4.535 4.340 -0.001 0.000 0.277 134 R C 0.195 176.438 176.300 -0.095 0.000 1.074 134 R CA -0.208 55.741 56.100 -0.250 0.000 1.076 134 R CB 0.374 30.635 30.300 -0.064 0.000 0.993 134 R HN 0.659 nan 8.270 nan 0.000 0.459 135 N N 0.100 118.770 118.700 -0.050 0.000 2.727 135 N HA -0.206 4.533 4.740 -0.001 0.000 0.251 135 N C -0.837 174.676 175.510 0.005 0.000 1.040 135 N CA 0.812 53.855 53.050 -0.011 0.000 0.712 135 N CB -0.882 37.601 38.487 -0.006 0.000 0.912 135 N HN 0.521 nan 8.380 nan 0.000 0.545 136 C N 0.643 119.946 119.300 0.005 0.000 2.888 136 C HA 0.552 5.012 4.460 -0.001 0.000 0.308 136 C C -0.661 174.344 174.990 0.025 0.000 1.213 136 C CA -0.459 58.582 59.018 0.039 0.000 1.461 136 C CB 1.865 29.646 27.740 0.067 0.000 1.934 136 C HN 0.416 nan 8.230 nan 0.000 0.474 137 Q N 2.048 121.868 119.800 0.034 0.000 2.348 137 Q HA 0.912 5.252 4.340 -0.001 0.000 0.271 137 Q C -0.515 175.502 176.000 0.029 0.000 1.067 137 Q CA -0.172 55.648 55.803 0.028 0.000 0.839 137 Q CB 1.978 30.732 28.738 0.026 0.000 1.354 137 Q HN 1.101 nan 8.270 nan 0.000 0.447 138 A N 0.694 123.532 122.820 0.031 0.000 2.586 138 A HA 0.583 4.903 4.320 -0.001 0.000 0.290 138 A C -1.554 176.054 177.584 0.040 0.000 1.086 138 A CA -0.884 51.176 52.037 0.038 0.000 0.665 138 A CB 1.058 20.085 19.000 0.046 0.000 1.279 138 A HN 0.607 nan 8.150 nan 0.000 0.423 139 D N 0.819 121.249 120.400 0.049 0.000 2.372 139 D HA 0.241 4.880 4.640 -0.001 0.000 0.243 139 D C -0.087 176.232 176.300 0.031 0.000 1.121 139 D CA 0.470 54.493 54.000 0.039 0.000 0.898 139 D CB 0.647 41.476 40.800 0.048 0.000 1.202 139 D HN 0.513 nan 8.370 nan 0.000 0.428 140 N N 1.925 120.629 118.700 0.007 0.000 2.508 140 N HA 0.051 4.791 4.740 -0.001 0.000 0.253 140 N C -1.045 174.433 175.510 -0.055 0.000 1.145 140 N CA 0.078 53.123 53.050 -0.009 0.000 0.973 140 N CB -0.015 38.467 38.487 -0.008 0.000 1.305 140 N HN 0.141 nan 8.380 nan 0.000 0.506 141 K N 1.274 121.623 120.400 -0.085 0.000 2.477 141 K HA 0.520 4.840 4.320 -0.001 0.000 0.255 141 K C -1.383 175.046 176.600 -0.285 0.000 0.952 141 K CA -1.008 55.128 56.287 -0.252 0.000 0.826 141 K CB 2.382 34.616 32.500 -0.444 0.000 1.331 141 K HN -0.011 nan 8.250 nan 0.000 0.437 142 V N 3.441 123.144 119.914 -0.352 0.000 2.409 142 V HA 0.195 4.315 4.120 -0.001 0.000 0.290 142 V C -0.542 175.387 176.094 -0.276 0.000 1.017 142 V CA -0.517 61.651 62.300 -0.221 0.000 0.841 142 V CB 0.818 32.583 31.823 -0.097 0.000 1.003 142 V HN 0.781 nan 8.190 nan 0.000 0.426 143 Y N 2.785 123.103 120.300 0.029 0.000 2.436 143 Y HA 0.598 5.147 4.550 -0.000 0.000 0.288 143 Y C 1.184 177.100 175.900 0.027 0.000 1.112 143 Y CA 0.714 58.833 58.100 0.033 0.000 1.220 143 Y CB 0.466 38.955 38.460 0.048 0.000 1.073 143 Y HN 0.658 nan 8.280 nan 0.000 0.552 144 A N -0.843 122.073 122.820 0.160 0.000 2.572 144 A HA 0.444 4.764 4.320 -0.001 0.000 0.295 144 A C -1.421 176.194 177.584 0.051 0.000 1.072 144 A CA -0.935 51.159 52.037 0.094 0.000 0.691 144 A CB 0.868 19.927 19.000 0.098 0.000 1.291 144 A HN -0.030 nan 8.150 nan 0.000 0.404 145 D N 0.787 121.205 120.400 0.031 0.000 2.357 145 D HA 0.382 5.022 4.640 -0.001 0.000 0.242 145 D C -0.059 176.242 176.300 0.002 0.000 1.153 145 D CA 0.401 54.406 54.000 0.009 0.000 0.918 145 D CB 0.709 41.512 40.800 0.006 0.000 1.181 145 D HN 0.450 nan 8.370 nan 0.000 0.435 146 R N 1.100 121.585 120.500 -0.025 0.000 2.637 146 R HA 0.454 4.793 4.340 -0.001 0.000 0.291 146 R C -2.287 173.966 176.300 -0.080 0.000 0.963 146 R CA -1.623 54.439 56.100 -0.063 0.000 0.901 146 R CB 1.012 31.255 30.300 -0.095 0.000 1.160 146 R HN 0.165 nan 8.270 nan 0.000 0.457 147 P HA -0.004 nan 4.420 nan 0.000 0.266 147 P C 0.201 177.443 177.300 -0.098 0.000 1.195 147 P CA 0.088 63.140 63.100 -0.080 0.000 0.768 147 P CB 0.738 32.380 31.700 -0.098 0.000 0.838 148 A N 2.340 125.145 122.820 -0.025 0.000 1.908 148 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 148 A C 1.916 179.460 177.584 -0.068 0.000 1.181 148 A CA 1.426 53.433 52.037 -0.050 0.000 0.627 148 A CB -1.576 17.416 19.000 -0.013 0.000 0.818 148 A HN 0.601 nan 8.150 nan 0.000 0.445 149 F N 0.624 120.533 119.950 -0.068 0.000 2.161 149 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 149 F C 2.531 178.330 175.800 -0.001 0.000 1.089 149 F CA 1.162 59.208 58.000 0.077 0.000 1.282 149 F CB -0.152 39.014 39.000 0.277 0.000 1.010 149 F HN 0.261 nan 8.300 nan 0.000 0.485 150 A N -1.003 121.725 122.820 -0.153 0.000 2.015 150 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 150 A C 2.025 179.486 177.584 -0.205 0.000 1.163 150 A CA 2.030 53.846 52.037 -0.368 0.000 0.646 150 A CB -1.164 17.354 19.000 -0.803 0.000 0.806 150 A HN 0.452 nan 8.150 nan 0.000 0.448 151 T N -3.678 110.733 114.554 -0.237 0.000 3.010 151 T HA 0.125 4.475 4.350 -0.001 0.000 0.257 151 T C 0.539 175.042 174.700 -0.328 0.000 1.020 151 T CA -0.180 61.784 62.100 -0.226 0.000 0.938 151 T CB -0.389 68.374 68.868 -0.175 0.000 1.049 151 T HN 0.218 nan 8.240 nan 0.000 0.522 152 N N 2.198 120.581 118.700 -0.529 0.000 2.454 152 N HA 0.026 4.766 4.740 -0.001 0.000 0.260 152 N C 0.810 175.820 175.510 -0.833 0.000 1.218 152 N CA 0.134 52.662 53.050 -0.869 0.000 0.904 152 N CB 1.117 38.636 38.487 -1.615 0.000 1.065 152 N HN 0.147 nan 8.380 nan 0.000 0.462 153 Q N 2.709 122.169 119.800 -0.567 0.000 2.432 153 Q HA 0.098 4.437 4.340 -0.001 0.000 0.205 153 Q C -0.226 175.627 176.000 -0.246 0.000 0.945 153 Q CA 0.073 55.674 55.803 -0.336 0.000 0.924 153 Q CB -0.301 28.298 28.738 -0.232 0.000 1.016 153 Q HN 0.636 nan 8.270 nan 0.000 0.503 154 F N -0.232 119.567 119.950 -0.252 0.000 2.907 154 F HA -0.256 4.271 4.527 -0.000 0.000 0.244 154 F C -0.116 175.523 175.800 -0.268 0.000 1.007 154 F CA -0.025 57.810 58.000 -0.275 0.000 0.872 154 F CB -2.192 36.609 39.000 -0.331 0.000 0.767 154 F HN 0.016 nan 8.300 nan 0.000 0.837 155 L N 0.784 121.937 121.223 -0.116 0.000 2.513 155 L HA 0.288 4.627 4.340 -0.001 0.000 0.272 155 L C 1.168 177.871 176.870 -0.278 0.000 1.187 155 L CA -0.059 54.675 54.840 -0.176 0.000 0.895 155 L CB 0.408 42.369 42.059 -0.163 0.000 1.147 155 L HN 0.431 nan 8.230 nan 0.000 0.483 156 A N 6.953 129.529 122.820 -0.406 0.000 2.522 156 A HA 0.327 4.646 4.320 -0.001 0.000 0.256 156 A C -1.834 175.336 177.584 -0.690 0.000 1.086 156 A CA -0.998 50.538 52.037 -0.836 0.000 0.763 156 A CB -0.667 17.689 19.000 -1.073 0.000 1.024 156 A HN 0.521 nan 8.150 nan 0.000 0.502 157 P HA 0.117 nan 4.420 nan 0.000 0.270 157 P C -0.610 176.515 177.300 -0.292 0.000 1.223 157 P CA -0.152 62.709 63.100 -0.399 0.000 0.785 157 P CB 0.523 32.045 31.700 -0.296 0.000 0.923 158 K N 2.106 122.430 120.400 -0.126 0.000 2.502 158 K HA 0.141 4.461 4.320 -0.001 0.000 0.244 158 K C 0.715 177.337 176.600 0.037 0.000 1.249 158 K CA -0.092 56.174 56.287 -0.035 0.000 1.193 158 K CB -0.205 32.277 32.500 -0.030 0.000 1.674 158 K HN 0.487 nan 8.250 nan 0.000 0.302 159 R N -1.678 118.893 120.500 0.118 0.000 2.766 159 R HA 0.583 4.923 4.340 -0.001 0.000 0.270 159 R C -1.235 175.272 176.300 0.345 0.000 1.035 159 R CA -1.094 55.120 56.100 0.192 0.000 0.911 159 R CB 0.651 31.053 30.300 0.170 0.000 1.243 159 R HN 0.062 nan 8.270 nan 0.000 0.460 160 A N 1.602 124.558 122.820 0.227 0.000 2.498 160 A HA 0.366 4.685 4.320 -0.001 0.000 0.239 160 A C -2.050 175.593 177.584 0.099 0.000 1.068 160 A CA -1.130 51.001 52.037 0.156 0.000 0.766 160 A CB -0.521 18.513 19.000 0.057 0.000 1.003 160 A HN 0.524 nan 8.150 nan 0.000 0.497 161 P HA 0.056 nan 4.420 nan 0.000 0.265 161 P C -0.119 176.954 177.300 -0.378 0.000 1.193 161 P CA -0.027 62.520 63.100 -0.922 0.000 0.765 161 P CB 0.537 31.651 31.700 -0.976 0.000 0.823 162 D N 0.403 120.640 120.400 -0.272 0.000 2.224 162 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 162 D C 0.170 176.536 176.300 0.110 0.000 0.965 162 D CA 1.742 55.747 54.000 0.009 0.000 0.852 162 D CB 0.014 40.895 40.800 0.135 0.000 0.947 162 D HN 0.399 nan 8.370 nan 0.000 0.494 163 Y N 0.053 120.276 120.300 -0.129 0.000 2.544 163 Y HA 0.318 4.867 4.550 -0.001 0.000 0.342 163 Y C -1.475 174.330 175.900 -0.158 0.000 1.062 163 Y CA -0.988 57.061 58.100 -0.084 0.000 1.023 163 Y CB 1.622 40.117 38.460 0.058 0.000 1.308 163 Y HN -0.338 nan 8.280 nan 0.000 0.457 164 Q N 5.113 124.477 119.800 -0.728 0.000 2.271 164 Q HA 0.660 4.999 4.340 -0.001 0.000 0.268 164 Q C -2.435 173.076 176.000 -0.815 0.000 1.021 164 Q CA -0.542 54.885 55.803 -0.628 0.000 0.802 164 Q CB 2.286 30.804 28.738 -0.367 0.000 1.282 164 Q HN 0.730 nan 8.270 nan 0.000 0.431 165 V N 3.431 122.998 119.914 -0.578 0.000 2.808 165 V HA 0.461 4.581 4.120 -0.001 0.000 0.308 165 V C -1.622 174.368 176.094 -0.174 0.000 1.099 165 V CA -0.568 61.508 62.300 -0.373 0.000 0.920 165 V CB 2.316 33.964 31.823 -0.291 0.000 1.014 165 V HN 0.824 nan 8.190 nan 0.000 0.425 166 D N 3.809 124.141 120.400 -0.114 0.000 2.177 166 D HA 0.561 5.201 4.640 -0.001 0.000 0.247 166 D C -0.626 175.659 176.300 -0.025 0.000 1.063 166 D CA 0.164 54.131 54.000 -0.055 0.000 0.867 166 D CB 2.018 42.792 40.800 -0.045 0.000 1.168 166 D HN 0.338 nan 8.370 nan 0.000 0.445 167 V N 4.317 124.228 119.914 -0.005 0.000 2.340 167 V HA 0.278 4.398 4.120 -0.001 0.000 0.277 167 V C -2.321 173.782 176.094 0.016 0.000 1.017 167 V CA -1.691 60.613 62.300 0.007 0.000 0.820 167 V CB 1.400 33.229 31.823 0.010 0.000 1.028 167 V HN 0.366 nan 8.190 nan 0.000 0.436 168 P HA 0.110 nan 4.420 nan 0.000 0.265 168 P C -0.450 176.865 177.300 0.026 0.000 1.193 168 P CA 0.186 63.301 63.100 0.024 0.000 0.765 168 P CB 0.708 32.421 31.700 0.021 0.000 0.823 169 V N 3.296 123.230 119.914 0.034 0.000 2.350 169 V HA 0.187 4.306 4.120 -0.001 0.000 0.276 169 V C 0.741 176.860 176.094 0.041 0.000 1.028 169 V CA -0.471 61.849 62.300 0.033 0.000 0.860 169 V CB 1.088 32.933 31.823 0.038 0.000 0.990 169 V HN 0.598 nan 8.190 nan 0.000 0.453 170 S N 2.929 118.651 115.700 0.037 0.000 2.558 170 S HA -0.028 4.441 4.470 -0.001 0.000 0.291 170 S C 1.321 175.952 174.600 0.052 0.000 1.306 170 S CA 0.088 58.313 58.200 0.042 0.000 1.056 170 S CB 0.689 63.913 63.200 0.040 0.000 0.836 170 S HN 0.907 nan 8.310 nan 0.000 0.504 171 E N 2.314 122.545 120.200 0.052 0.000 2.267 171 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 171 E C 0.496 177.135 176.600 0.065 0.000 0.998 171 E CA 1.823 58.259 56.400 0.060 0.000 0.830 171 E CB 0.012 29.741 29.700 0.049 0.000 0.751 171 E HN 0.722 nan 8.360 nan 0.000 0.491 172 D N -0.731 119.704 120.400 0.059 0.000 2.402 172 D HA 0.006 4.645 4.640 -0.001 0.000 0.216 172 D C 1.289 177.632 176.300 0.070 0.000 1.128 172 D CA -0.137 53.901 54.000 0.063 0.000 0.833 172 D CB 0.334 41.165 40.800 0.051 0.000 0.971 172 D HN 0.190 nan 8.370 nan 0.000 0.503 173 L N 1.633 122.898 121.223 0.069 0.000 2.093 173 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 173 L C 2.237 179.168 176.870 0.103 0.000 1.085 173 L CA 1.452 56.333 54.840 0.070 0.000 0.755 173 L CB -0.459 41.626 42.059 0.044 0.000 0.904 173 L HN -0.021 nan 8.230 nan 0.000 0.435 174 A N -0.506 122.389 122.820 0.126 0.000 1.940 174 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 174 A C 2.439 180.150 177.584 0.211 0.000 1.176 174 A CA 1.765 53.933 52.037 0.218 0.000 0.631 174 A CB -1.084 18.062 19.000 0.244 0.000 0.814 174 A HN 0.557 nan 8.150 nan 0.000 0.446 175 A N -0.930 121.972 122.820 0.137 0.000 1.972 175 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 175 A C 2.113 179.741 177.584 0.074 0.000 1.169 175 A CA 1.686 53.783 52.037 0.100 0.000 0.635 175 A CB -0.416 18.628 19.000 0.074 0.000 0.810 175 A HN 0.623 nan 8.150 nan 0.000 0.446 176 L N -2.333 118.934 121.223 0.074 0.000 2.102 176 L HA 0.057 4.397 4.340 -0.001 0.000 0.202 176 L C 2.265 179.147 176.870 0.019 0.000 1.076 176 L CA 1.821 56.690 54.840 0.049 0.000 0.761 176 L CB -0.771 41.322 42.059 0.057 0.000 0.921 176 L HN 0.468 nan 8.230 nan 0.000 0.444 177 Y N 1.505 121.756 120.300 -0.082 0.000 2.165 177 Y HA -0.303 4.247 4.550 -0.001 0.000 0.286 177 Y C 2.684 178.435 175.900 -0.248 0.000 1.155 177 Y CA 2.369 60.358 58.100 -0.185 0.000 1.164 177 Y CB -0.269 38.008 38.460 -0.306 0.000 0.978 177 Y HN 0.317 nan 8.280 nan 0.000 0.513 178 R N 0.315 120.708 120.500 -0.179 0.000 2.193 178 R HA -0.146 4.193 4.340 -0.001 0.000 0.229 178 R C 1.715 177.896 176.300 -0.198 0.000 1.110 178 R CA 1.787 57.802 56.100 -0.141 0.000 0.988 178 R CB -1.157 29.230 30.300 0.146 0.000 0.871 178 R HN 0.437 nan 8.270 nan 0.000 0.458 179 L N 1.075 122.206 121.223 -0.153 0.000 2.456 179 L HA -0.016 4.323 4.340 -0.001 0.000 0.224 179 L C 1.722 178.502 176.870 -0.151 0.000 1.148 179 L CA 0.663 55.437 54.840 -0.110 0.000 0.825 179 L CB -0.217 41.817 42.059 -0.041 0.000 0.937 179 L HN 0.205 nan 8.230 nan 0.000 0.450 180 S N -0.592 114.935 115.700 -0.289 0.000 2.522 180 S HA 0.126 4.596 4.470 -0.001 0.000 0.227 180 S C 1.497 175.881 174.600 -0.361 0.000 0.986 180 S CA 0.922 58.955 58.200 -0.278 0.000 0.929 180 S CB 0.421 63.423 63.200 -0.331 0.000 0.769 180 S HN 0.708 nan 8.310 nan 0.000 0.529 181 G N 0.794 109.328 108.800 -0.444 0.000 3.511 181 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.218 181 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.218 181 G C -0.396 174.023 174.900 -0.800 0.000 1.001 181 G CA -0.323 44.467 45.100 -0.517 0.000 0.877 181 G HN 0.383 nan 8.290 nan 0.000 0.450 182 D N 1.266 121.068 120.400 -0.996 0.000 2.422 182 D HA 0.439 5.079 4.640 -0.001 0.000 0.227 182 D C 1.323 177.546 176.300 -0.128 0.000 1.190 182 D CA -0.504 53.032 54.000 -0.772 0.000 0.905 182 D CB 0.564 41.029 40.800 -0.558 0.000 1.034 182 D HN 0.064 nan 8.370 nan 0.000 0.507 183 R N 2.463 122.886 120.500 -0.128 0.000 2.320 183 R HA 0.051 4.391 4.340 -0.001 0.000 0.211 183 R C 0.390 176.643 176.300 -0.079 0.000 0.931 183 R CA -0.309 55.757 56.100 -0.057 0.000 1.071 183 R CB -0.921 29.331 30.300 -0.080 0.000 1.025 183 R HN 0.386 nan 8.270 nan 0.000 0.495 184 N N 3.248 121.902 118.700 -0.075 0.000 2.301 184 N HA -0.075 4.665 4.740 -0.001 0.000 0.267 184 N C -1.467 173.823 175.510 -0.367 0.000 1.304 184 N CA -0.793 52.120 53.050 -0.228 0.000 0.851 184 N CB 1.023 39.372 38.487 -0.230 0.000 1.070 184 N HN 0.016 nan 8.380 nan 0.000 0.483 185 P HA -0.133 nan 4.420 nan 0.000 0.230 185 P C 1.515 178.587 177.300 -0.379 0.000 1.158 185 P CA 0.302 63.107 63.100 -0.492 0.000 0.769 185 P CB 0.298 31.516 31.700 -0.804 0.000 0.807 186 L N 0.247 121.189 121.223 -0.468 0.000 2.187 186 L HA -0.127 4.213 4.340 -0.001 0.000 0.213 186 L C 1.821 178.434 176.870 -0.428 0.000 1.100 186 L CA 1.966 56.607 54.840 -0.332 0.000 0.765 186 L CB -1.332 40.417 42.059 -0.517 0.000 0.904 186 L HN 0.059 nan 8.230 nan 0.000 0.437 187 H N -2.214 116.726 119.070 -0.218 0.000 2.539 187 H HA 0.234 4.790 4.556 -0.001 0.000 0.269 187 H C 1.385 176.677 175.328 -0.060 0.000 0.980 187 H CA 0.827 56.741 56.048 -0.222 0.000 1.152 187 H CB 0.926 30.366 29.762 -0.537 0.000 1.407 187 H HN 0.407 nan 8.280 nan 0.000 0.564 188 I N -0.544 120.040 120.570 0.022 0.000 5.139 188 I HA 0.066 4.236 4.170 -0.001 0.000 0.334 188 I C -0.637 175.503 176.117 0.038 0.000 1.217 188 I CA 0.167 61.495 61.300 0.048 0.000 1.448 188 I CB 1.196 39.224 38.000 0.045 0.000 1.538 188 I HN -0.168 nan 8.210 nan 0.000 0.527 189 D N 1.707 122.124 120.400 0.027 0.000 2.412 189 D HA 0.330 4.970 4.640 -0.001 0.000 0.224 189 D C -1.898 174.468 176.300 0.110 0.000 1.093 189 D CA -2.445 51.592 54.000 0.062 0.000 0.850 189 D CB 1.915 42.750 40.800 0.058 0.000 1.046 189 D HN 0.025 nan 8.370 nan 0.000 0.507 190 P HA -0.106 nan 4.420 nan 0.000 0.218 190 P C 0.975 178.333 177.300 0.096 0.000 1.148 190 P CA 0.750 63.904 63.100 0.090 0.000 0.822 190 P CB 0.395 32.133 31.700 0.063 0.000 0.784 191 N N -1.143 117.615 118.700 0.097 0.000 2.106 191 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 191 N C 1.555 177.123 175.510 0.096 0.000 1.029 191 N CA 0.974 54.074 53.050 0.084 0.000 0.848 191 N CB -1.132 37.404 38.487 0.081 0.000 1.007 191 N HN 0.141 nan 8.380 nan 0.000 0.423 192 F N 1.748 121.705 119.950 0.012 0.000 2.102 192 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 192 F C 2.265 178.089 175.800 0.041 0.000 1.105 192 F CA 1.360 59.365 58.000 0.009 0.000 1.239 192 F CB -0.319 38.666 39.000 -0.024 0.000 0.991 192 F HN 0.029 nan 8.300 nan 0.000 0.474 193 A N 0.152 123.094 122.820 0.202 0.000 1.877 193 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 193 A C 2.226 179.927 177.584 0.194 0.000 1.186 193 A CA 1.890 54.038 52.037 0.186 0.000 0.620 193 A CB -0.638 18.456 19.000 0.157 0.000 0.822 193 A HN 0.436 nan 8.150 nan 0.000 0.443 194 K N -0.811 119.658 120.400 0.116 0.000 2.103 194 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 194 K C 2.103 178.707 176.600 0.006 0.000 1.052 194 K CA 0.843 57.177 56.287 0.079 0.000 0.945 194 K CB -0.418 32.114 32.500 0.054 0.000 0.722 194 K HN 0.454 nan 8.250 nan 0.000 0.443 195 G N 1.412 110.181 108.800 -0.052 0.000 2.475 195 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.220 195 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.220 195 G C 1.354 176.153 174.900 -0.168 0.000 1.125 195 G CA 0.985 46.007 45.100 -0.129 0.000 0.755 195 G HN 0.363 nan 8.290 nan 0.000 0.565 196 A N -0.568 122.156 122.820 -0.160 0.000 2.302 196 A HA 0.415 4.735 4.320 -0.001 0.000 0.219 196 A C 1.356 178.891 177.584 -0.081 0.000 1.243 196 A CA 0.801 52.785 52.037 -0.087 0.000 0.856 196 A CB -0.098 18.928 19.000 0.043 0.000 0.893 196 A HN 0.175 nan 8.150 nan 0.000 0.491 197 K N -2.122 118.230 120.400 -0.079 0.000 3.446 197 K HA -0.173 4.147 4.320 -0.001 0.000 0.312 197 K C -0.767 175.715 176.600 -0.198 0.000 1.329 197 K CA 0.828 57.027 56.287 -0.146 0.000 0.935 197 K CB -2.574 29.806 32.500 -0.200 0.000 1.281 197 K HN 0.503 nan 8.250 nan 0.000 0.457 198 F N 1.440 121.411 119.950 0.034 0.000 2.375 198 F HA 0.201 4.728 4.527 -0.001 0.000 0.333 198 F C -0.710 175.151 175.800 0.101 0.000 1.104 198 F CA -2.164 55.902 58.000 0.109 0.000 1.149 198 F CB 0.429 39.516 39.000 0.144 0.000 1.190 198 F HN -0.224 nan 8.300 nan 0.000 0.533 199 P HA -0.115 nan 4.420 nan 0.000 0.218 199 P C -0.747 176.599 177.300 0.076 0.000 1.149 199 P CA 1.551 64.716 63.100 0.109 0.000 0.817 199 P CB 0.098 31.788 31.700 -0.017 0.000 0.785 200 K N -4.501 116.013 120.400 0.188 0.000 2.755 200 K HA 0.445 4.765 4.320 -0.001 0.000 0.294 200 K C -3.436 173.328 176.600 0.274 0.000 1.060 200 K CA -2.138 54.241 56.287 0.154 0.000 0.845 200 K CB -0.170 32.342 32.500 0.019 0.000 1.539 200 K HN -0.397 nan 8.250 nan 0.000 0.379 201 P HA 0.097 nan 4.420 nan 0.000 0.268 201 P C -0.443 176.978 177.300 0.202 0.000 1.205 201 P CA -0.196 62.982 63.100 0.131 0.000 0.771 201 P CB 0.225 31.984 31.700 0.098 0.000 0.858 202 I N 0.253 120.835 120.570 0.020 0.000 2.676 202 I HA 0.482 4.651 4.170 -0.001 0.000 0.309 202 I C -0.247 175.889 176.117 0.033 0.000 0.990 202 I CA -1.418 59.839 61.300 -0.071 0.000 1.168 202 I CB 1.080 38.867 38.000 -0.355 0.000 1.343 202 I HN 0.053 nan 8.210 nan 0.000 0.482 203 L N 4.026 125.216 121.223 -0.055 0.000 2.426 203 L HA 0.252 4.592 4.340 -0.001 0.000 0.271 203 L C -0.082 176.630 176.870 -0.264 0.000 1.169 203 L CA 0.370 55.164 54.840 -0.078 0.000 0.836 203 L CB 0.022 42.045 42.059 -0.060 0.000 1.112 203 L HN 0.524 nan 8.230 nan 0.000 0.465 204 H N 3.169 121.853 119.070 -0.645 0.000 3.125 204 H HA 0.259 4.814 4.556 -0.001 0.000 0.310 204 H C 0.839 175.905 175.328 -0.438 0.000 0.980 204 H CA 0.702 56.277 56.048 -0.788 0.000 1.422 204 H CB -0.131 29.249 29.762 -0.636 0.000 1.432 204 H HN 0.843 nan 8.280 nan 0.000 0.577 208 T N 0.184 114.684 114.554 -0.090 0.000 2.737 208 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 208 T C 1.197 175.996 174.700 0.166 0.000 1.040 208 T CA 2.439 64.570 62.100 0.052 0.000 1.142 208 T CB -0.442 68.489 68.868 0.105 0.000 0.861 208 T HN 0.702 nan 8.240 nan 0.000 0.456 209 Y N 1.460 121.819 120.300 0.097 0.000 2.184 209 Y HA 0.105 4.654 4.550 -0.001 0.000 0.290 209 Y C 2.556 178.527 175.900 0.119 0.000 1.129 209 Y CA 1.193 59.394 58.100 0.168 0.000 1.144 209 Y CB -0.692 37.904 38.460 0.228 0.000 0.995 209 Y HN 0.172 nan 8.280 nan 0.000 0.513 210 G N 0.335 109.328 108.800 0.321 0.000 2.418 210 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 210 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 210 G C 1.659 176.597 174.900 0.063 0.000 1.158 210 G CA 1.135 46.366 45.100 0.218 0.000 0.771 210 G HN 0.429 nan 8.290 nan 0.000 0.545 211 L N 0.830 122.059 121.223 0.010 0.000 2.042 211 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 211 L C 3.247 180.106 176.870 -0.018 0.000 1.076 211 L CA 1.327 56.157 54.840 -0.017 0.000 0.749 211 L CB -0.355 41.691 42.059 -0.022 0.000 0.893 211 L HN 0.193 nan 8.230 nan 0.000 0.432 212 S N -0.076 115.605 115.700 -0.032 0.000 2.348 212 S HA -0.206 4.264 4.470 -0.001 0.000 0.221 212 S C 2.214 176.674 174.600 -0.234 0.000 1.033 212 S CA 1.236 59.347 58.200 -0.148 0.000 1.010 212 S CB -0.445 62.668 63.200 -0.145 0.000 0.891 212 S HN 0.510 nan 8.310 nan 0.000 0.442 213 A N 2.046 124.776 122.820 -0.150 0.000 1.908 213 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 213 A C 2.094 179.767 177.584 0.149 0.000 1.181 213 A CA 1.747 53.792 52.037 0.013 0.000 0.627 213 A CB -0.521 18.637 19.000 0.264 0.000 0.818 213 A HN 0.316 nan 8.150 nan 0.000 0.445 214 K N -0.071 120.374 120.400 0.075 0.000 2.057 214 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 214 K C 2.195 178.839 176.600 0.073 0.000 1.050 214 K CA 1.407 57.723 56.287 0.049 0.000 0.935 214 K CB -0.506 31.975 32.500 -0.031 0.000 0.715 214 K HN 0.356 nan 8.250 nan 0.000 0.439 215 A N 1.561 124.408 122.820 0.045 0.000 1.902 215 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 215 A C 2.377 180.030 177.584 0.114 0.000 1.181 215 A CA 1.269 53.350 52.037 0.074 0.000 0.623 215 A CB -0.591 18.439 19.000 0.050 0.000 0.818 215 A HN 0.310 nan 8.150 nan 0.000 0.443 216 L N -0.684 120.584 121.223 0.074 0.000 2.083 216 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 216 L C 2.446 179.457 176.870 0.233 0.000 1.083 216 L CA 1.187 56.124 54.840 0.161 0.000 0.752 216 L CB -0.493 41.534 42.059 -0.053 0.000 0.899 216 L HN 0.373 nan 8.230 nan 0.000 0.433 217 I N -0.300 120.402 120.570 0.221 0.000 2.226 217 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 217 I C 2.063 178.260 176.117 0.132 0.000 1.100 217 I CA 1.102 62.536 61.300 0.223 0.000 1.374 217 I CB -0.395 37.745 38.000 0.233 0.000 1.057 217 I HN 0.249 nan 8.210 nan 0.000 0.413 218 D N 0.767 121.230 120.400 0.104 0.000 2.149 218 D HA -0.222 4.417 4.640 -0.001 0.000 0.198 218 D C 2.084 178.333 176.300 -0.086 0.000 0.990 218 D CA 1.346 55.375 54.000 0.047 0.000 0.839 218 D CB -0.058 40.782 40.800 0.066 0.000 0.948 218 D HN 0.188 nan 8.370 nan 0.000 0.460 219 K N -0.536 119.731 120.400 -0.221 0.000 2.141 219 K HA 0.052 4.372 4.320 -0.001 0.000 0.202 219 K C 1.321 177.531 176.600 -0.652 0.000 1.045 219 K CA 0.732 56.630 56.287 -0.648 0.000 0.971 219 K CB -0.158 31.509 32.500 -1.387 0.000 0.795 219 K HN 0.040 nan 8.250 nan 0.000 0.459 220 F N -0.108 119.757 119.950 -0.142 0.000 2.704 220 F HA 0.419 4.946 4.527 -0.000 0.000 0.304 220 F C 0.934 176.717 175.800 -0.028 0.000 1.094 220 F CA 0.270 58.215 58.000 -0.091 0.000 1.275 220 F CB 0.818 39.773 39.000 -0.074 0.000 1.073 220 F HN 0.225 nan 8.300 nan 0.000 0.586 224 N N -0.656 118.035 118.700 -0.015 0.000 2.171 224 N HA 0.268 5.007 4.740 -0.001 0.000 0.212 224 N C -0.794 174.756 175.510 0.067 0.000 1.184 224 N CA -0.048 53.012 53.050 0.016 0.000 0.888 224 N CB 0.812 39.189 38.487 -0.183 0.000 1.038 224 N HN 0.793 nan 8.380 nan 0.000 0.517 225 E N 0.197 120.444 120.200 0.078 0.000 2.308 225 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 225 E C -1.664 174.868 176.600 -0.114 0.000 0.890 225 E CA -0.662 55.630 56.400 -0.180 0.000 0.754 225 E CB 2.699 32.010 29.700 -0.649 0.000 1.207 225 E HN 0.162 nan 8.360 nan 0.000 0.426 226 I N 2.069 122.638 120.570 -0.001 0.000 2.692 226 I HA 0.442 4.612 4.170 -0.001 0.000 0.293 226 I C -1.969 174.361 176.117 0.355 0.000 1.200 226 I CA -0.474 60.884 61.300 0.096 0.000 1.036 226 I CB 1.473 39.403 38.000 -0.115 0.000 1.258 226 I HN 0.267 nan 8.210 nan 0.000 0.421 227 K N 6.093 126.728 120.400 0.392 0.000 2.501 227 K HA 0.879 5.198 4.320 -0.001 0.000 0.252 227 K C -2.210 174.441 176.600 0.084 0.000 0.934 227 K CA -0.452 56.065 56.287 0.384 0.000 0.797 227 K CB 2.306 35.128 32.500 0.537 0.000 1.270 227 K HN 0.779 nan 8.250 nan 0.000 0.431 228 A N 3.327 126.191 122.820 0.073 0.000 2.606 228 A HA 0.599 4.919 4.320 -0.001 0.000 0.293 228 A C -1.601 175.806 177.584 -0.295 0.000 1.082 228 A CA -0.819 51.109 52.037 -0.182 0.000 0.685 228 A CB 1.614 20.460 19.000 -0.257 0.000 1.284 228 A HN 0.738 nan 8.150 nan 0.000 0.408 229 R N 0.788 121.083 120.500 -0.343 0.000 2.460 229 R HA 0.635 4.975 4.340 -0.001 0.000 0.303 229 R C -1.692 174.376 176.300 -0.386 0.000 0.968 229 R CA -0.502 55.401 56.100 -0.327 0.000 0.889 229 R CB 0.580 30.782 30.300 -0.163 0.000 1.123 229 R HN 0.527 nan 8.270 nan 0.000 0.455 230 F N 2.682 122.620 119.950 -0.021 0.000 2.421 230 F HA 0.193 4.720 4.527 -0.001 0.000 0.358 230 F C 1.337 177.125 175.800 -0.020 0.000 1.115 230 F CA -0.239 57.749 58.000 -0.018 0.000 1.160 230 F CB 1.846 40.823 39.000 -0.039 0.000 1.123 230 F HN 0.603 nan 8.300 nan 0.000 0.508 231 T N -0.989 113.638 114.554 0.121 0.000 3.043 231 T HA 0.569 4.918 4.350 -0.001 0.000 0.272 231 T C 0.440 175.168 174.700 0.047 0.000 0.990 231 T CA 0.021 62.149 62.100 0.046 0.000 0.897 231 T CB 0.189 69.046 68.868 -0.018 0.000 1.111 231 T HN 0.774 nan 8.240 nan 0.000 0.529 232 G N 1.665 110.509 108.800 0.074 0.000 2.616 232 G HA2 0.527 4.487 3.960 -0.001 0.000 0.294 232 G HA3 0.527 4.487 3.960 -0.001 0.000 0.294 232 G C -0.991 173.927 174.900 0.030 0.000 1.489 232 G CA -1.039 44.089 45.100 0.046 0.000 0.836 232 G HN 0.623 nan 8.290 nan 0.000 0.527 233 I N -1.004 119.559 120.570 -0.011 0.000 2.823 233 I HA 0.785 4.954 4.170 -0.001 0.000 0.290 233 I C -0.544 175.451 176.117 -0.204 0.000 1.091 233 I CA -0.857 60.367 61.300 -0.127 0.000 1.365 233 I CB 1.448 39.337 38.000 -0.186 0.000 1.427 233 I HN 0.204 nan 8.210 nan 0.000 0.583 234 V N 4.356 124.097 119.914 -0.289 0.000 2.709 234 V HA 0.459 4.579 4.120 -0.001 0.000 0.308 234 V C -0.671 175.208 176.094 -0.357 0.000 1.062 234 V CA -0.365 61.802 62.300 -0.221 0.000 0.901 234 V CB 1.667 33.448 31.823 -0.070 0.000 1.003 234 V HN 0.545 nan 8.190 nan 0.000 0.425 235 F N 4.042 124.020 119.950 0.048 0.000 2.450 235 F HA 0.616 5.143 4.527 -0.000 0.000 0.332 235 F C -2.142 173.680 175.800 0.036 0.000 1.093 235 F CA -2.700 55.326 58.000 0.044 0.000 1.003 235 F CB 1.395 40.426 39.000 0.052 0.000 1.151 235 F HN 0.267 nan 8.300 nan 0.000 0.474 236 P HA 0.211 nan 4.420 nan 0.000 0.268 236 P C 0.675 178.058 177.300 0.138 0.000 1.205 236 P CA 0.857 64.042 63.100 0.142 0.000 0.771 236 P CB 0.709 32.484 31.700 0.124 0.000 0.858 237 G N 0.983 109.841 108.800 0.097 0.000 2.234 237 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.235 237 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.235 237 G C 0.146 175.095 174.900 0.081 0.000 0.997 237 G CA -0.260 44.886 45.100 0.077 0.000 0.623 237 G HN 0.550 nan 8.290 nan 0.000 0.514 238 E N 0.531 120.797 120.200 0.110 0.000 2.342 238 E HA 0.523 4.872 4.350 -0.001 0.000 0.257 238 E C -0.308 176.337 176.600 0.075 0.000 1.150 238 E CA 0.180 56.643 56.400 0.106 0.000 0.926 238 E CB 0.622 30.414 29.700 0.154 0.000 1.074 238 E HN 0.136 nan 8.360 nan 0.000 0.449 239 T N 1.637 116.232 114.554 0.068 0.000 2.779 239 T HA 0.371 4.721 4.350 -0.001 0.000 0.280 239 T C -0.131 174.604 174.700 0.058 0.000 0.987 239 T CA -0.606 61.525 62.100 0.051 0.000 0.966 239 T CB 0.389 69.279 68.868 0.038 0.000 0.933 239 T HN 0.193 nan 8.240 nan 0.000 0.442 240 L N 3.167 124.421 121.223 0.051 0.000 2.334 240 L HA 0.603 4.943 4.340 -0.001 0.000 0.277 240 L C 0.589 177.488 176.870 0.048 0.000 1.075 240 L CA -0.794 54.084 54.840 0.063 0.000 0.804 240 L CB 1.028 43.121 42.059 0.057 0.000 1.174 240 L HN 0.443 nan 8.230 nan 0.000 0.438 241 R N 2.284 122.827 120.500 0.073 0.000 2.388 241 R HA 0.493 4.833 4.340 -0.001 0.000 0.314 241 R C -1.612 174.722 176.300 0.056 0.000 0.959 241 R CA -0.555 55.559 56.100 0.024 0.000 0.851 241 R CB 1.531 31.824 30.300 -0.012 0.000 1.168 241 R HN 0.425 nan 8.270 nan 0.000 0.472 242 V N 6.805 126.723 119.914 0.007 0.000 2.408 242 V HA 0.273 4.393 4.120 -0.001 0.000 0.267 242 V C 0.153 176.218 176.094 -0.047 0.000 1.047 242 V CA -0.435 61.892 62.300 0.045 0.000 0.937 242 V CB 1.070 32.904 31.823 0.019 0.000 0.999 242 V HN 0.642 nan 8.190 nan 0.000 0.472 243 L N 4.841 126.066 121.223 0.004 0.000 2.295 243 L HA 0.880 5.220 4.340 -0.001 0.000 0.285 243 L C 0.171 176.943 176.870 -0.164 0.000 1.035 243 L CA -0.353 54.357 54.840 -0.216 0.000 0.806 243 L CB 1.619 43.498 42.059 -0.300 0.000 1.214 243 L HN 0.713 nan 8.230 nan 0.000 0.426 244 A N 3.622 126.228 122.820 -0.357 0.000 2.422 244 A HA 0.738 5.058 4.320 -0.001 0.000 0.302 244 A C -1.736 175.696 177.584 -0.254 0.000 1.041 244 A CA -0.495 51.510 52.037 -0.054 0.000 0.708 244 A CB 1.286 20.438 19.000 0.253 0.000 1.257 244 A HN 0.717 nan 8.150 nan 0.000 0.414 245 W N 2.104 123.437 121.300 0.056 0.000 2.538 245 W HA 0.355 5.014 4.660 -0.000 0.000 0.322 245 W C -0.001 176.472 176.519 -0.076 0.000 1.028 245 W CA -0.840 56.519 57.345 0.023 0.000 1.228 245 W CB 1.951 31.421 29.460 0.017 0.000 1.356 245 W HN 0.781 nan 8.180 nan 0.000 0.452 246 K N 2.750 123.224 120.400 0.124 0.000 2.278 246 K HA 0.011 4.331 4.320 -0.001 0.000 0.289 246 K C 0.829 177.472 176.600 0.072 0.000 1.080 246 K CA 0.473 56.767 56.287 0.011 0.000 0.934 246 K CB 0.684 33.213 32.500 0.047 0.000 1.093 246 K HN 0.294 nan 8.250 nan 0.000 0.459 247 E N 1.172 121.398 120.200 0.043 0.000 2.460 247 E HA 0.015 4.365 4.350 -0.001 0.000 0.200 247 E C 0.039 176.663 176.600 0.039 0.000 1.011 247 E CA 0.202 56.632 56.400 0.050 0.000 0.912 247 E CB 0.841 30.564 29.700 0.040 0.000 0.953 247 E HN 0.603 nan 8.360 nan 0.000 0.494 248 S N -1.028 114.691 115.700 0.031 0.000 2.752 248 S HA 0.187 4.657 4.470 -0.001 0.000 0.284 248 S C -0.114 174.500 174.600 0.024 0.000 1.189 248 S CA -0.562 57.658 58.200 0.034 0.000 0.835 248 S CB 0.844 64.071 63.200 0.046 0.000 1.192 248 S HN -0.202 nan 8.310 nan 0.000 0.506 249 D N 0.655 121.070 120.400 0.024 0.000 2.309 249 D HA -0.024 4.616 4.640 -0.001 0.000 0.212 249 D C 0.472 176.778 176.300 0.010 0.000 0.968 249 D CA 0.969 54.980 54.000 0.019 0.000 0.882 249 D CB 0.069 40.879 40.800 0.016 0.000 0.918 249 D HN 0.463 nan 8.370 nan 0.000 0.503 250 D N -0.563 119.847 120.400 0.017 0.000 2.379 250 D HA 0.027 4.667 4.640 -0.001 0.000 0.218 250 D C -0.036 176.273 176.300 0.015 0.000 1.006 250 D CA 0.702 54.712 54.000 0.017 0.000 0.893 250 D CB 0.939 41.767 40.800 0.046 0.000 1.019 250 D HN -0.008 nan 8.370 nan 0.000 0.503 251 T N 1.610 116.172 114.554 0.013 0.000 2.881 251 T HA 0.373 4.723 4.350 -0.001 0.000 0.291 251 T C -0.299 174.354 174.700 -0.078 0.000 0.990 251 T CA -0.539 61.571 62.100 0.017 0.000 0.976 251 T CB 1.919 70.847 68.868 0.100 0.000 0.970 251 T HN -0.162 nan 8.240 nan 0.000 0.438 252 I N 4.007 124.486 120.570 -0.153 0.000 2.328 252 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 252 I C 0.266 176.318 176.117 -0.108 0.000 1.012 252 I CA -0.876 60.283 61.300 -0.234 0.000 1.195 252 I CB 0.912 38.616 38.000 -0.494 0.000 1.350 252 I HN 0.320 nan 8.210 nan 0.000 0.464 253 V N 8.139 128.043 119.914 -0.017 0.000 2.546 253 V HA 0.441 4.560 4.120 -0.001 0.000 0.284 253 V C -0.036 176.249 176.094 0.317 0.000 1.050 253 V CA -0.199 62.101 62.300 -0.000 0.000 0.981 253 V CB 1.194 33.006 31.823 -0.018 0.000 0.990 253 V HN 0.624 nan 8.190 nan 0.000 0.474 254 F N 2.487 122.474 119.950 0.060 0.000 2.664 254 F HA 0.833 5.360 4.527 -0.000 0.000 0.317 254 F C -0.802 175.124 175.800 0.210 0.000 1.108 254 F CA -1.119 57.005 58.000 0.206 0.000 0.957 254 F CB 1.834 40.867 39.000 0.054 0.000 1.365 254 F HN 0.376 nan 8.300 nan 0.000 0.475 255 Q N 0.246 120.320 119.800 0.458 0.000 2.389 255 Q HA 0.581 4.921 4.340 -0.001 0.000 0.277 255 Q C -1.624 174.648 176.000 0.453 0.000 1.082 255 Q CA -1.201 54.785 55.803 0.305 0.000 0.810 255 Q CB 2.846 31.820 28.738 0.393 0.000 1.374 255 Q HN 0.765 nan 8.270 nan 0.000 0.422 256 T N 1.732 116.473 114.554 0.312 0.000 2.809 256 T HA 0.367 4.717 4.350 -0.001 0.000 0.296 256 T C -0.840 173.965 174.700 0.174 0.000 1.015 256 T CA -0.579 61.692 62.100 0.285 0.000 0.954 256 T CB 0.291 69.305 68.868 0.243 0.000 0.950 256 T HN 0.340 nan 8.240 nan 0.000 0.450 257 H N 1.110 120.233 119.070 0.087 0.000 2.502 257 H HA 0.493 5.048 4.556 -0.001 0.000 0.338 257 H C -0.495 174.868 175.328 0.059 0.000 1.155 257 H CA -0.761 55.328 56.048 0.068 0.000 1.237 257 H CB 1.864 31.660 29.762 0.057 0.000 1.534 257 H HN 0.259 nan 8.280 nan 0.000 0.523 258 V N 3.745 123.751 119.914 0.152 0.000 2.311 258 V HA -0.014 4.105 4.120 -0.001 0.000 0.275 258 V C 1.295 177.462 176.094 0.122 0.000 1.022 258 V CA -0.235 62.135 62.300 0.118 0.000 0.830 258 V CB 0.970 32.849 31.823 0.095 0.000 1.012 258 V HN 0.632 nan 8.190 nan 0.000 0.452 259 V N 3.539 123.516 119.914 0.105 0.000 2.287 259 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 259 V C 1.977 178.117 176.094 0.077 0.000 1.053 259 V CA 2.495 64.844 62.300 0.082 0.000 1.027 259 V CB -0.457 31.399 31.823 0.054 0.000 0.646 259 V HN 0.915 nan 8.190 nan 0.000 0.447 260 D N -0.341 120.109 120.400 0.082 0.000 2.144 260 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 260 D C 2.289 178.638 176.300 0.082 0.000 0.984 260 D CA 1.185 55.232 54.000 0.077 0.000 0.834 260 D CB -0.163 40.691 40.800 0.089 0.000 0.955 260 D HN 0.359 nan 8.370 nan 0.000 0.465 261 R N -1.047 119.514 120.500 0.102 0.000 2.397 261 R HA 0.289 4.629 4.340 -0.001 0.000 0.241 261 R C 0.837 177.189 176.300 0.086 0.000 0.914 261 R CA 0.412 56.572 56.100 0.099 0.000 1.071 261 R CB 0.941 31.323 30.300 0.136 0.000 1.116 261 R HN 0.147 nan 8.270 nan 0.000 0.524 262 G N 1.976 110.830 108.800 0.090 0.000 2.176 262 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.252 262 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.252 262 G C 0.248 175.200 174.900 0.087 0.000 1.024 262 G CA 0.703 45.858 45.100 0.093 0.000 0.755 262 G HN 0.428 nan 8.290 nan 0.000 0.507 263 T N -2.078 112.520 114.554 0.074 0.000 2.889 263 T HA 0.800 5.149 4.350 -0.001 0.000 0.278 263 T C 0.173 174.846 174.700 -0.045 0.000 0.995 263 T CA -0.926 61.191 62.100 0.028 0.000 0.966 263 T CB 2.310 71.201 68.868 0.038 0.000 1.237 263 T HN 0.530 nan 8.240 nan 0.000 0.591 264 I N 0.845 121.351 120.570 -0.106 0.000 2.439 264 I HA 0.501 4.671 4.170 -0.001 0.000 0.285 264 I C 0.910 176.978 176.117 -0.081 0.000 1.021 264 I CA -1.148 60.025 61.300 -0.212 0.000 1.091 264 I CB 1.873 39.673 38.000 -0.333 0.000 1.242 264 I HN 0.908 nan 8.210 nan 0.000 0.439 265 A N 6.995 129.794 122.820 -0.035 0.000 1.911 265 A HA 0.337 4.656 4.320 -0.001 0.000 0.212 265 A C 0.731 178.361 177.584 0.076 0.000 1.189 265 A CA 0.966 53.029 52.037 0.042 0.000 0.639 265 A CB 0.356 19.397 19.000 0.068 0.000 0.839 265 A HN 0.481 nan 8.150 nan 0.000 0.449 266 I N 0.415 121.005 120.570 0.034 0.000 2.466 266 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 266 I C -1.008 175.040 176.117 -0.115 0.000 1.026 266 I CA -0.531 60.756 61.300 -0.022 0.000 1.078 266 I CB 1.249 39.284 38.000 0.057 0.000 1.249 266 I HN 0.156 nan 8.210 nan 0.000 0.429 267 N N 3.608 122.197 118.700 -0.184 0.000 2.774 267 N HA 0.378 5.118 4.740 -0.001 0.000 0.264 267 N C -0.707 174.659 175.510 -0.240 0.000 1.415 267 N CA -0.623 52.312 53.050 -0.192 0.000 0.815 267 N CB 1.692 40.100 38.487 -0.131 0.000 1.514 267 N HN 0.545 nan 8.380 nan 0.000 0.523 268 N N -1.044 117.538 118.700 -0.198 0.000 2.714 268 N HA -0.166 4.573 4.740 -0.001 0.000 0.253 268 N C -1.445 173.980 175.510 -0.142 0.000 1.024 268 N CA 0.957 53.920 53.050 -0.145 0.000 0.726 268 N CB -0.890 37.520 38.487 -0.128 0.000 0.908 268 N HN 0.593 nan 8.380 nan 0.000 0.542 269 A N -0.266 122.348 122.820 -0.343 0.000 2.454 269 A HA 0.984 5.304 4.320 -0.001 0.000 0.302 269 A C -0.540 176.503 177.584 -0.902 0.000 1.079 269 A CA 0.126 51.756 52.037 -0.678 0.000 0.731 269 A CB 2.019 20.253 19.000 -1.277 0.000 1.299 269 A HN 0.706 nan 8.150 nan 0.000 0.413 270 A N 0.563 122.857 122.820 -0.876 0.000 2.601 270 A HA 0.756 5.076 4.320 -0.001 0.000 0.291 270 A C -0.971 176.500 177.584 -0.189 0.000 1.075 270 A CA -0.105 51.495 52.037 -0.729 0.000 0.671 270 A CB 0.631 18.541 19.000 -1.816 0.000 1.277 270 A HN 1.976 nan 8.150 nan 0.000 0.417 271 I N -1.808 118.711 120.570 -0.084 0.000 2.740 271 I HA 0.798 4.968 4.170 -0.001 0.000 0.303 271 I C -0.558 175.570 176.117 0.018 0.000 1.044 271 I CA -0.915 60.301 61.300 -0.139 0.000 1.064 271 I CB 2.184 39.829 38.000 -0.590 0.000 1.249 271 I HN 0.613 nan 8.210 nan 0.000 0.433 272 K N 5.343 125.706 120.400 -0.063 0.000 2.339 272 K HA 0.570 4.890 4.320 -0.001 0.000 0.264 272 K C -1.127 175.454 176.600 -0.032 0.000 0.986 272 K CA -0.590 55.651 56.287 -0.076 0.000 0.866 272 K CB 1.252 33.573 32.500 -0.300 0.000 1.103 272 K HN 0.694 nan 8.250 nan 0.000 0.441 273 L N 4.885 126.094 121.223 -0.023 0.000 2.439 273 L HA 0.165 4.504 4.340 -0.001 0.000 0.269 273 L C 0.922 177.707 176.870 -0.142 0.000 1.179 273 L CA -0.780 54.042 54.840 -0.031 0.000 0.828 273 L CB 0.731 42.782 42.059 -0.014 0.000 1.106 273 L HN 0.492 nan 8.230 nan 0.000 0.467 274 V N 0.000 119.752 119.914 -0.269 0.000 2.409 274 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 274 V CA 0.000 62.034 62.300 -0.443 0.000 1.235 274 V CB 0.000 31.307 31.823 -0.860 0.000 1.184 274 V HN 0.000 nan 8.190 nan 0.000 0.556