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 1uo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.046 0.000 1.182 1 V CA 0.000 62.324 62.300 0.041 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 V N 3.167 123.112 119.914 0.051 0.000 2.509 2 V HA 0.730 5.062 4.120 0.353 0.000 0.284 2 V C 1.285 177.411 176.094 0.054 0.000 1.047 2 V CA 0.846 63.176 62.300 0.050 0.000 0.952 2 V CB 1.212 33.064 31.823 0.048 0.000 0.988 2 V HN 1.649 nan 8.190 nan 0.000 0.469 3 G N 3.501 112.333 108.800 0.052 0.000 2.221 3 G HA2 -0.138 4.033 3.960 0.353 0.000 0.265 3 G HA3 -0.138 4.033 3.960 0.353 0.000 0.265 3 G C 0.440 175.384 174.900 0.074 0.000 1.041 3 G CA 0.099 45.234 45.100 0.059 0.000 0.807 3 G HN 1.318 nan 8.290 nan 0.000 0.502 4 G N -1.125 107.715 108.800 0.066 0.000 2.535 4 G HA2 0.890 5.062 3.960 0.353 0.000 0.303 4 G HA3 0.890 5.062 3.960 0.353 0.000 0.303 4 G C 0.210 175.154 174.900 0.074 0.000 1.237 4 G CA 0.492 45.639 45.100 0.078 0.000 0.986 4 G HN 1.328 nan 8.290 nan 0.000 0.494 5 T N -2.533 112.071 114.554 0.082 0.000 2.916 5 T HA 0.542 5.104 4.350 0.353 0.000 0.292 5 T C -0.401 174.333 174.700 0.056 0.000 1.055 5 T CA -0.740 61.403 62.100 0.071 0.000 1.009 5 T CB 2.267 71.185 68.868 0.084 0.000 1.118 5 T HN 0.562 nan 8.240 nan 0.000 0.497 6 E N 0.860 121.093 120.200 0.055 0.000 2.366 6 E HA 0.438 5.000 4.350 0.353 0.000 0.266 6 E C 0.194 176.850 176.600 0.094 0.000 1.015 6 E CA -0.683 55.757 56.400 0.066 0.000 0.906 6 E CB 0.482 30.238 29.700 0.093 0.000 0.979 6 E HN 0.858 nan 8.360 nan 0.000 0.443 7 A N 4.920 127.814 122.820 0.123 0.000 2.407 7 A HA 0.096 4.628 4.320 0.353 0.000 0.248 7 A C 0.005 177.675 177.584 0.144 0.000 1.082 7 A CA -0.576 51.557 52.037 0.161 0.000 0.785 7 A CB 0.546 19.709 19.000 0.271 0.000 1.020 7 A HN 0.683 nan 8.150 nan 0.000 0.489 8 Q N 0.668 120.459 119.800 -0.016 0.000 2.421 8 Q HA 0.062 4.614 4.340 0.353 0.000 0.255 8 Q C 1.140 177.073 176.000 -0.111 0.000 1.013 8 Q CA -0.014 55.734 55.803 -0.092 0.000 0.895 8 Q CB 0.450 29.096 28.738 -0.154 0.000 1.271 8 Q HN 0.846 nan 8.270 nan 0.000 0.460 9 R N 1.573 121.950 120.500 -0.205 0.000 2.159 9 R HA -0.181 4.371 4.340 0.353 0.000 0.237 9 R C 0.512 176.835 176.300 0.039 0.000 1.131 9 R CA 1.780 57.779 56.100 -0.168 0.000 0.982 9 R CB 0.221 30.438 30.300 -0.139 0.000 0.868 9 R HN 0.646 nan 8.270 nan 0.000 0.453 10 N N -1.618 117.031 118.700 -0.085 0.000 2.282 10 N HA 0.069 5.020 4.740 0.353 0.000 0.240 10 N C 0.226 175.557 175.510 -0.298 0.000 1.182 10 N CA -0.196 52.751 53.050 -0.171 0.000 0.874 10 N CB 0.802 39.122 38.487 -0.279 0.000 1.126 10 N HN -0.132 nan 8.380 nan 0.000 0.516 11 S N -0.483 114.958 115.700 -0.432 0.000 2.395 11 S HA 0.077 4.759 4.470 0.353 0.000 0.225 11 S C -0.305 173.651 174.600 -1.073 0.000 1.027 11 S CA 0.537 58.191 58.200 -0.911 0.000 0.965 11 S CB -0.138 62.239 63.200 -1.371 0.000 0.812 11 S HN 0.607 nan 8.310 nan 0.000 0.482 12 W N 2.048 123.227 121.300 -0.202 0.000 2.148 12 W HA 0.384 5.259 4.660 0.358 0.000 0.288 12 W C -2.274 174.220 176.519 -0.041 0.000 0.920 12 W CA -1.615 55.603 57.345 -0.210 0.000 1.904 12 W CB 0.502 29.793 29.460 -0.282 0.000 2.083 12 W HN 0.076 nan 8.180 nan 0.000 0.398 13 P HA -0.124 nan 4.420 nan 0.000 0.237 13 P C 1.342 178.736 177.300 0.157 0.000 1.178 13 P CA 1.252 64.423 63.100 0.119 0.000 0.766 13 P CB 0.321 32.038 31.700 0.029 0.000 0.876 14 S N -1.904 113.915 115.700 0.198 0.000 2.548 14 S HA 0.011 4.693 4.470 0.353 0.000 0.215 14 S C 1.083 175.808 174.600 0.208 0.000 0.976 14 S CA -0.301 58.013 58.200 0.190 0.000 0.908 14 S CB -0.661 62.655 63.200 0.193 0.000 0.781 14 S HN 0.056 nan 8.310 nan 0.000 0.519 15 Q N 1.930 121.881 119.800 0.252 0.000 2.311 15 Q HA 0.473 5.025 4.340 0.353 0.000 0.272 15 Q C -0.398 175.769 176.000 0.278 0.000 1.012 15 Q CA -0.263 55.684 55.803 0.239 0.000 0.891 15 Q CB 0.358 29.215 28.738 0.198 0.000 1.201 15 Q HN 0.606 nan 8.270 nan 0.000 0.391 16 I N -0.176 120.562 120.570 0.280 0.000 2.957 16 I HA 0.669 5.051 4.170 0.353 0.000 0.310 16 I C -0.727 175.616 176.117 0.377 0.000 1.063 16 I CA -0.813 60.647 61.300 0.267 0.000 1.033 16 I CB 2.337 40.418 38.000 0.136 0.000 1.230 16 I HN 0.459 nan 8.210 nan 0.000 0.447 17 S N 3.510 119.334 115.700 0.206 0.000 2.433 17 S HA 0.672 5.354 4.470 0.353 0.000 0.310 17 S C -0.869 173.761 174.600 0.049 0.000 1.097 17 S CA -0.552 57.725 58.200 0.127 0.000 1.103 17 S CB 0.509 63.560 63.200 -0.248 0.000 0.992 17 S HN 0.724 nan 8.310 nan 0.000 0.469 18 L N 5.973 127.206 121.223 0.016 0.000 2.257 18 L HA 0.541 5.092 4.340 0.353 0.000 0.290 18 L C -0.417 176.480 176.870 0.045 0.000 1.044 18 L CA 0.427 55.276 54.840 0.015 0.000 0.810 18 L CB 0.977 43.017 42.059 -0.032 0.000 1.193 18 L HN 0.754 nan 8.230 nan 0.000 0.425 19 Q N 4.232 124.139 119.800 0.178 0.000 2.399 19 Q HA 0.499 5.051 4.340 0.353 0.000 0.276 19 Q C -1.673 174.619 176.000 0.487 0.000 1.098 19 Q CA -0.801 55.145 55.803 0.238 0.000 0.827 19 Q CB 2.613 31.450 28.738 0.164 0.000 1.386 19 Q HN 0.655 nan 8.270 nan 0.000 0.443 20 Y N -2.000 118.487 120.300 0.312 0.000 2.524 20 Y HA 0.704 5.456 4.550 0.337 0.000 0.344 20 Y C -0.689 175.200 175.900 -0.019 0.000 1.012 20 Y CA -1.582 56.584 58.100 0.111 0.000 1.068 20 Y CB 1.079 39.424 38.460 -0.192 0.000 1.249 20 Y HN 0.512 nan 8.280 nan 0.000 0.468 21 R N 1.669 122.002 120.500 -0.277 0.000 2.442 21 R HA 0.430 4.982 4.340 0.353 0.000 0.291 21 R C -0.957 175.134 176.300 -0.349 0.000 1.069 21 R CA 0.352 55.956 56.100 -0.826 0.000 1.022 21 R CB 0.503 30.256 30.300 -0.911 0.000 0.976 21 R HN 0.758 nan 8.270 nan 0.000 0.443 22 S N 3.624 119.076 115.700 -0.413 0.000 2.746 22 S HA 0.540 5.222 4.470 0.353 0.000 0.273 22 S C 0.226 174.701 174.600 -0.210 0.000 1.172 22 S CA 0.248 58.328 58.200 -0.200 0.000 1.116 22 S CB 0.305 63.374 63.200 -0.218 0.000 1.057 22 S HN 1.101 nan 8.310 nan 0.000 0.483 23 G N 4.037 112.739 108.800 -0.163 0.000 2.565 23 G HA2 -0.329 3.843 3.960 0.353 0.000 0.295 23 G HA3 -0.329 3.843 3.960 0.353 0.000 0.295 23 G C 0.911 175.697 174.900 -0.192 0.000 1.165 23 G CA 0.812 45.827 45.100 -0.141 0.000 0.977 23 G HN 1.797 nan 8.290 nan 0.000 0.546 24 S N 0.025 115.626 115.700 -0.164 0.000 2.557 24 S HA 0.595 5.277 4.470 0.353 0.000 0.223 24 S C 0.805 175.289 174.600 -0.193 0.000 0.969 24 S CA 1.013 59.114 58.200 -0.165 0.000 0.927 24 S CB 0.067 63.209 63.200 -0.097 0.000 0.806 24 S HN 2.029 nan 8.310 nan 0.000 0.489 25 S N -0.445 115.109 115.700 -0.244 0.000 2.806 25 S HA 0.820 5.501 4.470 0.353 0.000 0.315 25 S C -1.456 172.900 174.600 -0.408 0.000 1.127 25 S CA -1.044 57.035 58.200 -0.201 0.000 0.918 25 S CB 0.300 63.446 63.200 -0.091 0.000 1.240 25 S HN 0.473 nan 8.310 nan 0.000 0.552 26 W N -0.163 121.047 121.300 -0.148 0.000 2.702 26 W HA 0.745 5.616 4.660 0.350 0.000 0.331 26 W C -0.323 176.047 176.519 -0.249 0.000 1.049 26 W CA -0.569 56.661 57.345 -0.193 0.000 1.230 26 W CB 2.141 31.525 29.460 -0.128 0.000 1.408 26 W HN 0.962 nan 8.180 nan 0.000 0.492 27 A N 1.918 124.608 122.820 -0.216 0.000 2.343 27 A HA 0.465 4.997 4.320 0.353 0.000 0.316 27 A C -1.296 176.189 177.584 -0.165 0.000 1.104 27 A CA -0.789 51.072 52.037 -0.292 0.000 0.768 27 A CB 0.443 19.058 19.000 -0.643 0.000 1.213 27 A HN 0.764 nan 8.150 nan 0.000 0.456 28 H N 1.205 120.220 119.070 -0.091 0.000 2.848 28 H HA 0.341 5.041 4.556 0.240 0.000 0.341 28 H C 0.921 176.316 175.328 0.112 0.000 1.060 28 H CA 1.762 57.801 56.048 -0.014 0.000 1.444 28 H CB 1.095 30.806 29.762 -0.084 0.000 1.446 28 H HN 0.570 nan 8.280 nan 0.000 0.583 29 T N 2.845 117.197 114.554 -0.337 0.000 2.980 29 T HA 0.252 4.814 4.350 0.353 0.000 0.252 29 T C -0.480 174.102 174.700 -0.198 0.000 0.962 29 T CA 0.494 62.573 62.100 -0.034 0.000 0.932 29 T CB 0.157 69.228 68.868 0.339 0.000 1.188 29 T HN 0.622 nan 8.240 nan 0.000 0.500 30 c N -0.200 118.121 118.600 -0.466 0.000 3.321 30 c HA 0.768 5.549 4.570 0.353 0.000 0.329 30 c C 0.765 174.836 174.090 -0.031 0.000 1.394 30 c CA -0.950 55.290 56.329 -0.148 0.000 1.291 30 c CB 1.191 43.641 42.510 -0.100 0.000 1.606 30 c HN 0.547 nan 8.230 nan 0.000 0.463 31 G N -0.288 108.598 108.800 0.144 0.000 2.568 31 G HA2 0.808 4.979 3.960 0.353 0.000 0.293 31 G HA3 0.808 4.979 3.960 0.353 0.000 0.293 31 G C -0.268 174.691 174.900 0.097 0.000 1.347 31 G CA 0.180 45.421 45.100 0.236 0.000 1.039 31 G HN 1.492 nan 8.290 nan 0.000 0.523 32 G N -2.510 106.359 108.800 0.115 0.000 2.506 32 G HA2 0.515 4.687 3.960 0.353 0.000 0.292 32 G HA3 0.515 4.687 3.960 0.353 0.000 0.292 32 G C -1.401 173.549 174.900 0.083 0.000 1.425 32 G CA -0.391 44.744 45.100 0.059 0.000 0.788 32 G HN 0.670 nan 8.290 nan 0.000 0.490 33 T N 0.845 115.437 114.554 0.064 0.000 2.812 33 T HA 0.455 5.017 4.350 0.353 0.000 0.282 33 T C -0.413 174.342 174.700 0.091 0.000 0.990 33 T CA -0.358 61.791 62.100 0.080 0.000 0.960 33 T CB 1.577 70.475 68.868 0.050 0.000 0.948 33 T HN 0.558 nan 8.240 nan 0.000 0.438 34 L N 5.519 126.806 121.223 0.106 0.000 2.418 34 L HA 0.374 4.926 4.340 0.353 0.000 0.274 34 L C 0.830 177.762 176.870 0.103 0.000 1.135 34 L CA 0.345 55.246 54.840 0.103 0.000 0.870 34 L CB -0.073 42.044 42.059 0.097 0.000 1.154 34 L HN 0.779 nan 8.230 nan 0.000 0.462 35 I N 0.725 121.363 120.570 0.114 0.000 4.323 35 I HA 0.419 4.801 4.170 0.353 0.000 0.328 35 I C 0.430 176.605 176.117 0.097 0.000 1.310 35 I CA -0.220 61.134 61.300 0.090 0.000 1.186 35 I CB 0.038 38.074 38.000 0.061 0.000 1.130 35 I HN 0.382 nan 8.210 nan 0.000 0.411 36 R N 1.090 121.682 120.500 0.153 0.000 2.799 36 R HA 0.395 4.946 4.340 0.353 0.000 0.270 36 R C 0.085 176.467 176.300 0.138 0.000 1.010 36 R CA -0.622 55.576 56.100 0.163 0.000 0.916 36 R CB 1.015 31.480 30.300 0.274 0.000 1.228 36 R HN 0.061 nan 8.270 nan 0.000 0.469 37 Q N 0.820 120.680 119.800 0.101 0.000 2.291 37 Q HA -0.132 4.420 4.340 0.353 0.000 0.206 37 Q C 0.617 176.634 176.000 0.030 0.000 0.976 37 Q CA 1.570 57.408 55.803 0.058 0.000 0.875 37 Q CB 0.132 28.894 28.738 0.040 0.000 0.927 37 Q HN 0.427 nan 8.270 nan 0.000 0.450 38 N N -1.793 116.924 118.700 0.030 0.000 2.291 38 N HA 0.034 4.986 4.740 0.353 0.000 0.244 38 N C -1.341 174.006 175.510 -0.272 0.000 1.216 38 N CA -0.141 52.833 53.050 -0.126 0.000 0.879 38 N CB 0.052 38.426 38.487 -0.189 0.000 1.167 38 N HN 0.050 nan 8.380 nan 0.000 0.515 39 W N 0.119 121.410 121.300 -0.016 0.000 2.998 39 W HA 0.620 5.485 4.660 0.343 0.000 0.335 39 W C -0.952 175.558 176.519 -0.015 0.000 1.110 39 W CA -0.734 56.596 57.345 -0.024 0.000 1.230 39 W CB 2.002 31.439 29.460 -0.038 0.000 1.405 39 W HN -0.318 nan 8.180 nan 0.000 0.493 40 V N 4.308 124.370 119.914 0.246 0.000 2.604 40 V HA 0.453 4.785 4.120 0.353 0.000 0.305 40 V C -0.279 175.901 176.094 0.143 0.000 1.043 40 V CA -1.174 61.214 62.300 0.146 0.000 0.888 40 V CB 1.909 33.774 31.823 0.069 0.000 0.995 40 V HN 0.600 nan 8.190 nan 0.000 0.429 41 M N 4.088 123.746 119.600 0.096 0.000 2.157 41 M HA 0.592 5.284 4.480 0.353 0.000 0.354 41 M C -0.337 175.972 176.300 0.014 0.000 1.170 41 M CA 0.436 55.775 55.300 0.065 0.000 1.060 41 M CB 1.269 33.903 32.600 0.056 0.000 1.615 41 M HN 0.854 nan 8.290 nan 0.000 0.460 42 T N 2.792 117.329 114.554 -0.029 0.000 2.654 42 T HA 0.814 5.376 4.350 0.353 0.000 0.289 42 T C -1.450 173.142 174.700 -0.180 0.000 1.062 42 T CA -0.484 61.556 62.100 -0.100 0.000 1.041 42 T CB 1.429 70.220 68.868 -0.128 0.000 1.417 42 T HN 0.792 nan 8.240 nan 0.000 0.510 43 A N 0.538 123.190 122.820 -0.281 0.000 2.327 43 A HA 0.714 5.246 4.320 0.353 0.000 0.283 43 A C 1.495 178.758 177.584 -0.534 0.000 1.127 43 A CA 0.230 52.017 52.037 -0.418 0.000 0.810 43 A CB 0.266 18.946 19.000 -0.534 0.000 1.066 43 A HN 1.173 nan 8.150 nan 0.000 0.492 44 A N 1.250 123.663 122.820 -0.679 0.000 1.940 44 A HA -0.196 4.336 4.320 0.353 0.000 0.219 44 A C 1.834 178.960 177.584 -0.764 0.000 1.176 44 A CA 1.929 53.463 52.037 -0.839 0.000 0.631 44 A CB -1.089 17.036 19.000 -1.458 0.000 0.814 44 A HN 1.113 nan 8.150 nan 0.000 0.446 45 H N -1.786 116.834 119.070 -0.749 0.000 2.491 45 H HA -0.091 4.685 4.556 0.368 0.000 0.290 45 H C 1.851 177.136 175.328 -0.072 0.000 1.050 45 H CA 1.400 57.332 56.048 -0.194 0.000 1.309 45 H CB -0.703 29.075 29.762 0.027 0.000 1.392 45 H HN 0.427 nan 8.280 nan 0.000 0.554 46 c N 1.538 119.839 118.600 -0.498 0.000 2.432 46 c HA -0.018 4.764 4.570 0.353 0.000 0.280 46 c C 2.329 176.319 174.090 -0.166 0.000 1.353 46 c CA 0.845 56.999 56.329 -0.291 0.000 1.766 46 c CB -0.626 41.661 42.510 -0.372 0.000 1.924 46 c HN 0.673 nan 8.230 nan 0.000 0.509 47 V N -2.945 116.842 119.914 -0.213 0.000 3.043 47 V HA 0.286 4.618 4.120 0.353 0.000 0.357 47 V C 0.776 176.917 176.094 0.078 0.000 1.372 47 V CA 0.354 62.550 62.300 -0.174 0.000 1.214 47 V CB -0.568 31.008 31.823 -0.411 0.000 1.224 47 V HN 0.187 nan 8.190 nan 0.000 0.507 48 D N 1.672 122.155 120.400 0.139 0.000 2.117 48 D HA -0.014 4.838 4.640 0.353 0.000 0.198 48 D C 1.266 177.675 176.300 0.181 0.000 0.982 48 D CA 0.975 55.098 54.000 0.205 0.000 0.828 48 D CB 0.132 41.092 40.800 0.266 0.000 0.967 48 D HN 0.514 nan 8.370 nan 0.000 0.464 49 R N 0.947 121.557 120.500 0.182 0.000 2.594 49 R HA 0.121 4.673 4.340 0.353 0.000 0.272 49 R C 0.367 176.743 176.300 0.127 0.000 1.074 49 R CA -0.128 56.036 56.100 0.108 0.000 1.105 49 R CB 0.470 30.777 30.300 0.012 0.000 1.008 49 R HN -0.128 nan 8.270 nan 0.000 0.472 50 E N 2.412 122.639 120.200 0.046 0.000 2.773 50 E HA 0.053 4.614 4.350 0.353 0.000 0.302 50 E C -0.565 175.996 176.600 -0.064 0.000 1.574 50 E CA 0.047 56.468 56.400 0.033 0.000 1.775 50 E CB -0.339 29.372 29.700 0.019 0.000 1.413 50 E HN 0.296 nan 8.360 nan 0.000 0.471 51 L N -0.511 120.591 121.223 -0.202 0.000 2.400 51 L HA 0.436 4.987 4.340 0.353 0.000 0.264 51 L C 0.547 177.117 176.870 -0.501 0.000 1.061 51 L CA -0.961 53.606 54.840 -0.455 0.000 0.799 51 L CB 1.321 42.897 42.059 -0.804 0.000 1.240 51 L HN -0.060 nan 8.230 nan 0.000 0.461 52 T N 1.103 115.431 114.554 -0.377 0.000 2.743 52 T HA 0.488 5.049 4.350 0.353 0.000 0.293 52 T C -0.631 174.000 174.700 -0.113 0.000 0.945 52 T CA -0.059 61.949 62.100 -0.154 0.000 1.030 52 T CB -0.032 68.802 68.868 -0.056 0.000 0.912 52 T HN 0.094 nan 8.240 nan 0.000 0.483 53 F N 2.818 122.921 119.950 0.256 0.000 2.507 53 F HA 0.677 5.413 4.527 0.348 0.000 0.327 53 F C 0.734 176.666 175.800 0.219 0.000 1.068 53 F CA -1.237 56.932 58.000 0.282 0.000 0.965 53 F CB 1.602 40.691 39.000 0.148 0.000 1.192 53 F HN 0.432 nan 8.300 nan 0.000 0.476 54 R N 0.284 120.975 120.500 0.318 0.000 2.808 54 R HA 0.913 5.465 4.340 0.353 0.000 0.272 54 R C -2.339 173.953 176.300 -0.014 0.000 0.995 54 R CA -0.932 55.148 56.100 -0.034 0.000 0.917 54 R CB 1.786 31.754 30.300 -0.553 0.000 1.217 54 R HN 0.445 nan 8.270 nan 0.000 0.471 55 V N 1.835 121.714 119.914 -0.060 0.000 2.555 55 V HA 0.451 4.783 4.120 0.353 0.000 0.302 55 V C -0.703 175.334 176.094 -0.095 0.000 1.038 55 V CA -0.743 61.529 62.300 -0.046 0.000 0.887 55 V CB 2.075 33.881 31.823 -0.029 0.000 0.991 55 V HN 0.583 nan 8.190 nan 0.000 0.434 56 V N 5.466 125.318 119.914 -0.103 0.000 2.409 56 V HA 0.529 4.861 4.120 0.353 0.000 0.291 56 V C -0.126 175.894 176.094 -0.123 0.000 1.020 56 V CA -0.652 61.522 62.300 -0.209 0.000 0.848 56 V CB 1.660 33.324 31.823 -0.264 0.000 0.990 56 V HN 0.722 nan 8.190 nan 0.000 0.430 57 V N 1.622 121.454 119.914 -0.138 0.000 2.713 57 V HA 0.988 5.320 4.120 0.353 0.000 0.307 57 V C 0.975 177.040 176.094 -0.050 0.000 1.052 57 V CA 0.131 62.413 62.300 -0.030 0.000 0.967 57 V CB 1.095 32.914 31.823 -0.007 0.000 1.019 57 V HN 1.585 nan 8.190 nan 0.000 0.459 58 G N 1.541 110.377 108.800 0.060 0.000 2.198 58 G HA2 -0.249 3.922 3.960 0.353 0.000 0.260 58 G HA3 -0.249 3.922 3.960 0.353 0.000 0.260 58 G C -0.082 174.838 174.900 0.033 0.000 1.025 58 G CA 0.624 45.766 45.100 0.068 0.000 0.769 58 G HN 1.440 nan 8.290 nan 0.000 0.507 59 E N -0.901 119.368 120.200 0.115 0.000 2.197 59 E HA 0.656 5.217 4.350 0.353 0.000 0.281 59 E C 0.768 177.630 176.600 0.436 0.000 0.995 59 E CA -0.688 55.797 56.400 0.142 0.000 0.808 59 E CB 0.779 30.470 29.700 -0.015 0.000 1.093 59 E HN 0.422 nan 8.360 nan 0.000 0.394 60 H N 3.005 122.235 119.070 0.266 0.000 2.381 60 H HA 0.333 5.104 4.556 0.358 0.000 0.252 60 H C -0.437 175.148 175.328 0.428 0.000 0.920 60 H CA 0.041 56.298 56.048 0.350 0.000 1.100 60 H CB 0.578 30.438 29.762 0.163 0.000 1.435 60 H HN 0.394 nan 8.280 nan 0.000 0.454 61 N N 1.185 120.009 118.700 0.207 0.000 2.446 61 N HA 0.094 5.046 4.740 0.353 0.000 0.265 61 N C 0.596 176.104 175.510 -0.003 0.000 0.975 61 N CA -0.098 53.016 53.050 0.108 0.000 0.928 61 N CB 1.213 39.774 38.487 0.124 0.000 1.160 61 N HN 0.377 nan 8.380 nan 0.000 0.495 62 L N 3.103 124.240 121.223 -0.143 0.000 2.187 62 L HA -0.125 4.427 4.340 0.353 0.000 0.213 62 L C 0.793 177.606 176.870 -0.094 0.000 1.100 62 L CA 1.282 55.971 54.840 -0.251 0.000 0.765 62 L CB -0.128 41.708 42.059 -0.372 0.000 0.904 62 L HN 0.553 nan 8.230 nan 0.000 0.437 63 N N -1.748 116.930 118.700 -0.038 0.000 2.205 63 N HA 0.109 5.061 4.740 0.353 0.000 0.201 63 N C -0.206 175.312 175.510 0.013 0.000 1.128 63 N CA -0.074 52.971 53.050 -0.008 0.000 0.867 63 N CB 0.612 39.099 38.487 -0.000 0.000 0.996 63 N HN 0.298 nan 8.380 nan 0.000 0.503 64 Q N 0.178 119.993 119.800 0.024 0.000 2.421 64 Q HA 0.267 4.819 4.340 0.353 0.000 0.280 64 Q C -1.378 174.646 176.000 0.040 0.000 1.085 64 Q CA -0.984 54.839 55.803 0.034 0.000 0.807 64 Q CB 1.818 30.583 28.738 0.044 0.000 1.405 64 Q HN 0.026 nan 8.270 nan 0.000 0.419 65 N N 1.238 119.958 118.700 0.035 0.000 2.452 65 N HA -0.023 4.929 4.740 0.353 0.000 0.266 65 N C -0.275 175.248 175.510 0.021 0.000 1.175 65 N CA 0.628 53.699 53.050 0.035 0.000 0.945 65 N CB 0.642 39.145 38.487 0.027 0.000 1.063 65 N HN 0.499 nan 8.380 nan 0.000 0.472 66 D N 2.813 123.219 120.400 0.009 0.000 2.333 66 D HA 0.097 4.949 4.640 0.353 0.000 0.208 66 D C 0.998 177.244 176.300 -0.090 0.000 0.984 66 D CA 0.910 54.894 54.000 -0.027 0.000 0.873 66 D CB 0.033 40.818 40.800 -0.025 0.000 0.935 66 D HN 0.821 nan 8.370 nan 0.000 0.521 67 G N 1.077 109.835 108.800 -0.070 0.000 2.159 67 G HA2 -0.303 3.869 3.960 0.353 0.000 0.256 67 G HA3 -0.303 3.869 3.960 0.353 0.000 0.256 67 G C 1.035 175.852 174.900 -0.138 0.000 0.977 67 G CA 1.207 46.259 45.100 -0.081 0.000 0.652 67 G HN 0.433 nan 8.290 nan 0.000 0.531 68 T N -2.733 111.703 114.554 -0.197 0.000 3.058 68 T HA 0.463 5.025 4.350 0.353 0.000 0.278 68 T C 0.415 175.011 174.700 -0.174 0.000 0.974 68 T CA 0.586 62.529 62.100 -0.262 0.000 0.893 68 T CB 0.866 69.362 68.868 -0.620 0.000 1.138 68 T HN 0.322 nan 8.240 nan 0.000 0.529 69 E N 1.990 122.084 120.200 -0.177 0.000 2.390 69 E HA 0.482 5.044 4.350 0.353 0.000 0.261 69 E C -0.354 176.045 176.600 -0.334 0.000 1.076 69 E CA 0.010 56.224 56.400 -0.310 0.000 0.905 69 E CB 0.533 29.931 29.700 -0.504 0.000 0.984 69 E HN 0.460 nan 8.360 nan 0.000 0.427 70 Q N 1.511 121.059 119.800 -0.419 0.000 2.304 70 Q HA 0.370 4.922 4.340 0.353 0.000 0.270 70 Q C -1.366 174.369 176.000 -0.441 0.000 1.035 70 Q CA -0.611 55.019 55.803 -0.289 0.000 0.781 70 Q CB 1.500 30.165 28.738 -0.123 0.000 1.261 70 Q HN 0.496 nan 8.270 nan 0.000 0.444 71 Y N 0.872 121.108 120.300 -0.106 0.000 2.331 71 Y HA 0.578 5.339 4.550 0.351 0.000 0.338 71 Y C -0.194 175.613 175.900 -0.154 0.000 0.992 71 Y CA -0.874 57.123 58.100 -0.171 0.000 1.121 71 Y CB 1.374 39.695 38.460 -0.232 0.000 1.184 71 Y HN 0.271 nan 8.280 nan 0.000 0.469 72 V N 2.436 122.325 119.914 -0.042 0.000 2.686 72 V HA 0.627 4.959 4.120 0.353 0.000 0.306 72 V C 0.331 176.385 176.094 -0.065 0.000 1.065 72 V CA -1.168 61.102 62.300 -0.050 0.000 0.894 72 V CB 1.929 33.721 31.823 -0.052 0.000 1.004 72 V HN 0.956 nan 8.190 nan 0.000 0.424 73 G N 2.145 110.920 108.800 -0.042 0.000 2.569 73 G HA2 0.446 4.618 3.960 0.353 0.000 0.249 73 G HA3 0.446 4.618 3.960 0.353 0.000 0.249 73 G C -0.458 174.441 174.900 -0.002 0.000 1.216 73 G CA -0.286 44.811 45.100 -0.005 0.000 0.845 73 G HN 0.594 nan 8.290 nan 0.000 0.568 74 V N 1.533 121.476 119.914 0.048 0.000 2.385 74 V HA 0.143 4.475 4.120 0.353 0.000 0.269 74 V C 1.156 177.260 176.094 0.017 0.000 1.043 74 V CA -0.076 62.239 62.300 0.026 0.000 0.906 74 V CB 1.126 33.002 31.823 0.089 0.000 0.995 74 V HN 1.009 nan 8.190 nan 0.000 0.467 75 Q N 4.360 124.127 119.800 -0.055 0.000 2.250 75 Q HA 0.151 4.703 4.340 0.353 0.000 0.200 75 Q C 0.752 176.723 176.000 -0.048 0.000 0.941 75 Q CA 0.884 56.653 55.803 -0.055 0.000 0.872 75 Q CB 0.500 29.174 28.738 -0.107 0.000 0.965 75 Q HN 0.663 nan 8.270 nan 0.000 0.480 76 K N 0.300 120.650 120.400 -0.083 0.000 2.525 76 K HA 0.425 4.957 4.320 0.353 0.000 0.254 76 K C -1.762 174.833 176.600 -0.008 0.000 0.934 76 K CA -0.481 55.782 56.287 -0.039 0.000 0.802 76 K CB 1.573 34.038 32.500 -0.059 0.000 1.295 76 K HN 0.056 nan 8.250 nan 0.000 0.433 77 I N 3.965 124.563 120.570 0.047 0.000 2.389 77 I HA 0.297 4.679 4.170 0.353 0.000 0.288 77 I C -0.793 175.388 176.117 0.107 0.000 0.999 77 I CA -1.135 60.203 61.300 0.063 0.000 1.129 77 I CB 1.970 39.995 38.000 0.041 0.000 1.288 77 I HN 0.201 nan 8.210 nan 0.000 0.444 78 V N 7.425 127.433 119.914 0.156 0.000 2.304 78 V HA 0.302 4.634 4.120 0.353 0.000 0.278 78 V C 0.195 176.434 176.094 0.242 0.000 1.018 78 V CA -0.638 61.770 62.300 0.179 0.000 0.814 78 V CB 1.478 33.395 31.823 0.156 0.000 1.021 78 V HN 0.398 nan 8.190 nan 0.000 0.440 79 V N 3.690 123.719 119.914 0.191 0.000 2.785 79 V HA 0.264 4.596 4.120 0.353 0.000 0.300 79 V C 0.653 176.872 176.094 0.208 0.000 1.062 79 V CA -0.687 61.709 62.300 0.160 0.000 1.029 79 V CB 1.287 33.172 31.823 0.104 0.000 1.024 79 V HN 0.810 nan 8.190 nan 0.000 0.477 80 H N 6.718 125.741 119.070 -0.079 0.000 3.034 80 H HA 0.043 4.810 4.556 0.351 0.000 0.324 80 H C -1.581 173.661 175.328 -0.144 0.000 1.015 80 H CA -1.133 54.690 56.048 -0.375 0.000 1.429 80 H CB 1.665 31.015 29.762 -0.687 0.000 1.429 80 H HN 0.377 nan 8.280 nan 0.000 0.585 81 P HA -0.129 nan 4.420 nan 0.000 0.225 81 P C 0.289 177.579 177.300 -0.016 0.000 1.148 81 P CA 1.119 64.094 63.100 -0.209 0.000 0.779 81 P CB 0.038 31.529 31.700 -0.348 0.000 0.780 82 Y N -2.627 117.740 120.300 0.112 0.000 2.457 82 Y HA 0.153 4.916 4.550 0.354 0.000 0.263 82 Y C 1.365 177.224 175.900 -0.068 0.000 1.164 82 Y CA -1.805 56.158 58.100 -0.230 0.000 1.274 82 Y CB -1.171 36.734 38.460 -0.924 0.000 1.097 82 Y HN 0.056 nan 8.280 nan 0.000 0.523 83 W N 3.288 124.642 121.300 0.091 0.000 2.257 83 W HA 0.088 4.971 4.660 0.372 0.000 0.337 83 W C -0.555 176.019 176.519 0.092 0.000 1.321 83 W CA 0.337 57.754 57.345 0.119 0.000 1.267 83 W CB 0.626 30.136 29.460 0.084 0.000 1.187 83 W HN 0.071 nan 8.180 nan 0.000 0.565 84 N N 3.868 122.028 118.700 -0.901 0.000 2.504 84 N HA 0.049 5.001 4.740 0.353 0.000 0.280 84 N C 0.499 175.203 175.510 -1.343 0.000 1.052 84 N CA -0.191 52.358 53.050 -0.834 0.000 0.887 84 N CB 1.630 39.882 38.487 -0.392 0.000 1.323 84 N HN 0.455 nan 8.380 nan 0.000 0.509 85 T N 1.007 114.959 114.554 -1.003 0.000 2.897 85 T HA -0.076 4.485 4.350 0.353 0.000 0.271 85 T C 0.242 174.742 174.700 -0.334 0.000 1.084 85 T CA 1.376 63.148 62.100 -0.547 0.000 1.123 85 T CB -0.058 68.796 68.868 -0.022 0.000 0.865 85 T HN 0.484 nan 8.240 nan 0.000 0.496 86 D N 0.810 121.027 120.400 -0.305 0.000 2.325 86 D HA 0.131 4.982 4.640 0.353 0.000 0.225 86 D C 0.041 176.212 176.300 -0.216 0.000 1.096 86 D CA 0.203 54.086 54.000 -0.195 0.000 0.844 86 D CB 0.295 41.015 40.800 -0.133 0.000 0.925 86 D HN 0.341 nan 8.370 nan 0.000 0.513 87 D N 0.759 120.969 120.400 -0.318 0.000 2.846 87 D HA -0.010 4.841 4.640 0.353 0.000 0.279 87 D C 0.990 177.122 176.300 -0.280 0.000 1.222 87 D CA -0.354 53.493 54.000 -0.256 0.000 0.769 87 D CB 0.543 41.221 40.800 -0.203 0.000 1.299 87 D HN -0.234 nan 8.370 nan 0.000 0.537 88 V N 1.787 121.559 119.914 -0.236 0.000 2.594 88 V HA -0.132 4.200 4.120 0.353 0.000 0.253 88 V C 2.054 178.067 176.094 -0.134 0.000 1.069 88 V CA 2.462 64.719 62.300 -0.071 0.000 1.082 88 V CB -0.190 31.585 31.823 -0.080 0.000 0.680 88 V HN 0.486 nan 8.190 nan 0.000 0.469 89 A N -0.529 122.128 122.820 -0.272 0.000 2.121 89 A HA 0.145 4.676 4.320 0.353 0.000 0.218 89 A C 2.280 179.830 177.584 -0.056 0.000 1.154 89 A CA 1.475 53.384 52.037 -0.214 0.000 0.679 89 A CB -0.583 18.293 19.000 -0.207 0.000 0.795 89 A HN 0.787 nan 8.150 nan 0.000 0.458 90 A N -1.346 121.453 122.820 -0.035 0.000 2.119 90 A HA 0.442 4.974 4.320 0.353 0.000 0.216 90 A C 1.594 179.171 177.584 -0.011 0.000 1.152 90 A CA 1.521 53.566 52.037 0.014 0.000 0.708 90 A CB -0.797 18.239 19.000 0.060 0.000 0.805 90 A HN 2.025 nan 8.150 nan 0.000 0.460 91 G N -2.534 106.293 108.800 0.045 0.000 2.500 91 G HA2 -0.002 4.170 3.960 0.353 0.000 0.209 91 G HA3 -0.002 4.170 3.960 0.353 0.000 0.209 91 G C 0.114 175.085 174.900 0.117 0.000 1.283 91 G CA -0.081 44.990 45.100 -0.048 0.000 0.960 91 G HN 1.094 nan 8.290 nan 0.000 0.528 92 Y N -1.501 118.859 120.300 0.099 0.000 4.177 92 Y HA -0.151 4.609 4.550 0.351 0.000 0.227 92 Y C 0.840 176.687 175.900 -0.089 0.000 1.154 92 Y CA 0.998 59.034 58.100 -0.107 0.000 1.887 92 Y CB -1.782 36.652 38.460 -0.044 0.000 1.594 92 Y HN 0.767 nan 8.280 nan 0.000 0.668 93 D N 1.643 122.011 120.400 -0.053 0.000 2.558 93 D HA 0.497 5.349 4.640 0.353 0.000 0.221 93 D C -0.078 175.955 176.300 -0.444 0.000 1.143 93 D CA 0.335 54.120 54.000 -0.357 0.000 1.010 93 D CB -0.305 40.415 40.800 -0.132 0.000 1.068 93 D HN 0.461 nan 8.370 nan 0.000 0.511 94 I N 0.789 121.057 120.570 -0.503 0.000 2.842 94 I HA 0.657 5.039 4.170 0.353 0.000 0.297 94 I C -1.951 174.005 176.117 -0.267 0.000 1.380 94 I CA -0.570 60.485 61.300 -0.409 0.000 1.018 94 I CB 1.749 39.407 38.000 -0.571 0.000 1.311 94 I HN 0.241 nan 8.210 nan 0.000 0.439 95 A N 6.928 129.703 122.820 -0.075 0.000 2.594 95 A HA 0.790 5.322 4.320 0.353 0.000 0.295 95 A C -2.166 175.519 177.584 0.168 0.000 1.071 95 A CA -0.534 51.562 52.037 0.099 0.000 0.685 95 A CB 1.725 20.686 19.000 -0.065 0.000 1.285 95 A HN 0.605 nan 8.150 nan 0.000 0.405 96 L N 1.531 122.900 121.223 0.243 0.000 2.329 96 L HA 0.592 5.143 4.340 0.353 0.000 0.279 96 L C -0.997 176.050 176.870 0.296 0.000 1.014 96 L CA -0.545 54.438 54.840 0.238 0.000 0.814 96 L CB 1.665 43.786 42.059 0.104 0.000 1.257 96 L HN 0.604 nan 8.230 nan 0.000 0.424 97 L N 3.634 125.013 121.223 0.261 0.000 2.305 97 L HA 0.542 5.094 4.340 0.353 0.000 0.284 97 L C -0.083 176.719 176.870 -0.114 0.000 1.013 97 L CA -0.513 54.371 54.840 0.074 0.000 0.819 97 L CB 1.693 43.741 42.059 -0.017 0.000 1.227 97 L HN 0.575 nan 8.230 nan 0.000 0.417 98 R N 3.754 123.948 120.500 -0.511 0.000 2.265 98 R HA 0.521 5.073 4.340 0.353 0.000 0.314 98 R C -0.727 175.260 176.300 -0.522 0.000 1.053 98 R CA -0.495 54.947 56.100 -1.096 0.000 0.931 98 R CB 0.686 30.159 30.300 -1.377 0.000 1.024 98 R HN 0.598 nan 8.270 nan 0.000 0.457 99 L N 3.720 124.684 121.223 -0.433 0.000 2.418 99 L HA 0.261 4.813 4.340 0.353 0.000 0.265 99 L C 1.471 178.222 176.870 -0.198 0.000 1.143 99 L CA -0.325 54.379 54.840 -0.228 0.000 0.809 99 L CB 1.244 43.207 42.059 -0.159 0.000 1.124 99 L HN 0.827 nan 8.230 nan 0.000 0.456 100 A N 1.663 124.412 122.820 -0.118 0.000 1.969 100 A HA -0.042 4.490 4.320 0.353 0.000 0.218 100 A C 0.767 178.304 177.584 -0.079 0.000 1.169 100 A CA 1.142 53.126 52.037 -0.089 0.000 0.635 100 A CB -0.088 18.884 19.000 -0.047 0.000 0.810 100 A HN 0.771 nan 8.150 nan 0.000 0.445 101 Q N -1.349 118.406 119.800 -0.074 0.000 2.433 101 Q HA 0.583 5.134 4.340 0.353 0.000 0.279 101 Q C -0.910 175.053 176.000 -0.062 0.000 1.105 101 Q CA -0.314 55.456 55.803 -0.056 0.000 0.815 101 Q CB 2.017 30.735 28.738 -0.034 0.000 1.403 101 Q HN 0.144 nan 8.270 nan 0.000 0.435 102 S N 0.686 116.359 115.700 -0.044 0.000 2.465 102 S HA 0.410 5.092 4.470 0.353 0.000 0.279 102 S C -0.107 174.482 174.600 -0.018 0.000 1.201 102 S CA -0.727 57.454 58.200 -0.031 0.000 1.053 102 S CB 0.302 63.493 63.200 -0.015 0.000 0.953 102 S HN 0.456 nan 8.310 nan 0.000 0.488 103 V N 2.708 122.614 119.914 -0.014 0.000 3.051 103 V HA 0.484 4.815 4.120 0.353 0.000 0.306 103 V C 0.357 176.454 176.094 0.005 0.000 1.083 103 V CA -0.426 61.870 62.300 -0.007 0.000 1.104 103 V CB 0.524 32.342 31.823 -0.008 0.000 1.027 103 V HN 0.670 nan 8.190 nan 0.000 0.483 104 T N 5.170 119.729 114.554 0.008 0.000 2.806 104 T HA 0.551 5.112 4.350 0.353 0.000 0.290 104 T C -0.030 174.685 174.700 0.025 0.000 0.966 104 T CA -0.256 61.853 62.100 0.015 0.000 1.060 104 T CB 0.619 69.496 68.868 0.014 0.000 0.927 104 T HN 0.601 nan 8.240 nan 0.000 0.485 105 L N 4.398 125.635 121.223 0.025 0.000 2.375 105 L HA 0.560 5.112 4.340 0.353 0.000 0.271 105 L C 0.505 177.389 176.870 0.024 0.000 1.107 105 L CA -0.632 54.224 54.840 0.027 0.000 0.806 105 L CB 0.504 42.576 42.059 0.022 0.000 1.146 105 L HN 0.817 nan 8.230 nan 0.000 0.447 106 N N -1.580 117.133 118.700 0.021 0.000 3.441 106 N HA 0.050 5.002 4.740 0.353 0.000 0.313 106 N C 0.130 175.595 175.510 -0.075 0.000 1.526 106 N CA -0.192 52.858 53.050 -0.001 0.000 0.871 106 N CB 0.339 38.861 38.487 0.058 0.000 1.779 106 N HN 0.333 nan 8.380 nan 0.000 0.529 107 S N -1.937 113.635 115.700 -0.215 0.000 2.474 107 S HA -0.083 4.599 4.470 0.353 0.000 0.235 107 S C 0.506 174.801 174.600 -0.509 0.000 0.997 107 S CA 0.748 58.703 58.200 -0.407 0.000 0.949 107 S CB -0.805 62.063 63.200 -0.554 0.000 0.766 107 S HN 0.549 nan 8.310 nan 0.000 0.517 108 Y N 0.702 120.993 120.300 -0.014 0.000 2.449 108 Y HA 0.507 5.265 4.550 0.348 0.000 0.254 108 Y C 0.285 176.199 175.900 0.022 0.000 1.140 108 Y CA -0.532 57.569 58.100 0.001 0.000 1.272 108 Y CB 0.590 39.052 38.460 0.003 0.000 1.114 108 Y HN 0.111 nan 8.280 nan 0.000 0.525 109 V N 1.959 121.946 119.914 0.121 0.000 2.445 109 V HA 0.403 4.735 4.120 0.353 0.000 0.283 109 V C -0.696 175.432 176.094 0.057 0.000 1.014 109 V CA -0.736 61.621 62.300 0.094 0.000 0.852 109 V CB 1.218 33.090 31.823 0.083 0.000 1.021 109 V HN -0.001 nan 8.190 nan 0.000 0.435 110 Q N 3.016 122.853 119.800 0.063 0.000 2.495 110 Q HA 0.636 5.187 4.340 0.353 0.000 0.287 110 Q C -0.930 175.114 176.000 0.073 0.000 1.078 110 Q CA -0.795 55.039 55.803 0.052 0.000 0.793 110 Q CB 3.297 32.055 28.738 0.034 0.000 1.459 110 Q HN 0.589 nan 8.270 nan 0.000 0.422 111 L N 0.570 121.833 121.223 0.066 0.000 2.397 111 L HA 0.451 5.003 4.340 0.353 0.000 0.271 111 L C 0.993 177.918 176.870 0.093 0.000 1.148 111 L CA -0.512 54.374 54.840 0.078 0.000 0.825 111 L CB 0.404 42.501 42.059 0.064 0.000 1.117 111 L HN 0.636 nan 8.230 nan 0.000 0.456 112 G N 1.887 110.751 108.800 0.106 0.000 2.390 112 G HA2 0.417 4.589 3.960 0.353 0.000 0.270 112 G HA3 0.417 4.589 3.960 0.353 0.000 0.270 112 G C -0.290 174.671 174.900 0.101 0.000 1.211 112 G CA -0.431 44.747 45.100 0.129 0.000 0.842 112 G HN 0.334 nan 8.290 nan 0.000 0.519 113 V N 3.416 123.400 119.914 0.118 0.000 2.488 113 V HA 0.248 4.580 4.120 0.353 0.000 0.277 113 V C 0.569 176.700 176.094 0.063 0.000 1.046 113 V CA -0.220 62.133 62.300 0.087 0.000 0.986 113 V CB 0.751 32.638 31.823 0.107 0.000 0.989 113 V HN 0.468 nan 8.190 nan 0.000 0.475 114 L N 6.744 127.979 121.223 0.020 0.000 2.344 114 L HA 0.562 5.114 4.340 0.353 0.000 0.272 114 L C -2.038 174.789 176.870 -0.072 0.000 1.035 114 L CA -1.861 52.961 54.840 -0.031 0.000 0.807 114 L CB 1.784 43.830 42.059 -0.022 0.000 1.237 114 L HN 0.442 nan 8.230 nan 0.000 0.442 115 P HA 0.199 nan 4.420 nan 0.000 0.274 115 P C -0.946 176.292 177.300 -0.103 0.000 1.246 115 P CA -0.524 62.448 63.100 -0.214 0.000 0.795 115 P CB 0.474 31.843 31.700 -0.552 0.000 1.006 116 R N 0.422 120.889 120.500 -0.054 0.000 2.594 116 R HA 0.434 4.986 4.340 0.353 0.000 0.272 116 R C 0.427 176.708 176.300 -0.032 0.000 1.074 116 R CA -0.526 55.557 56.100 -0.029 0.000 1.105 116 R CB 0.002 30.296 30.300 -0.009 0.000 1.008 116 R HN 0.534 nan 8.270 nan 0.000 0.472 117 A N 1.422 124.229 122.820 -0.021 0.000 2.565 117 A HA 0.307 4.839 4.320 0.353 0.000 0.237 117 A C 1.432 179.004 177.584 -0.021 0.000 1.053 117 A CA 0.820 52.845 52.037 -0.019 0.000 0.755 117 A CB -0.542 18.451 19.000 -0.011 0.000 0.980 117 A HN 0.966 nan 8.150 nan 0.000 0.506 118 G N 1.933 110.716 108.800 -0.028 0.000 2.205 118 G HA2 -0.232 3.939 3.960 0.353 0.000 0.261 118 G HA3 -0.232 3.939 3.960 0.353 0.000 0.261 118 G C 0.500 175.394 174.900 -0.011 0.000 0.980 118 G CA 0.570 45.653 45.100 -0.027 0.000 0.632 118 G HN 1.307 nan 8.290 nan 0.000 0.533 119 T N 2.453 117.008 114.554 0.001 0.000 2.867 119 T HA 0.470 5.032 4.350 0.353 0.000 0.297 119 T C 0.401 175.139 174.700 0.064 0.000 0.989 119 T CA 0.402 62.526 62.100 0.039 0.000 1.159 119 T CB 1.076 69.986 68.868 0.070 0.000 0.928 119 T HN 0.257 nan 8.240 nan 0.000 0.538 120 I N 4.120 124.720 120.570 0.051 0.000 2.465 120 I HA 0.358 4.739 4.170 0.353 0.000 0.291 120 I C 0.170 176.306 176.117 0.031 0.000 1.014 120 I CA -0.895 60.430 61.300 0.042 0.000 1.093 120 I CB 1.487 39.493 38.000 0.011 0.000 1.267 120 I HN 0.502 nan 8.210 nan 0.000 0.431 121 L N 4.500 125.730 121.223 0.011 0.000 2.395 121 L HA 0.502 5.054 4.340 0.353 0.000 0.269 121 L C 0.970 177.818 176.870 -0.036 0.000 1.133 121 L CA -0.451 54.361 54.840 -0.046 0.000 0.812 121 L CB 0.951 42.932 42.059 -0.128 0.000 1.125 121 L HN 0.708 nan 8.230 nan 0.000 0.452 122 A N 2.432 125.228 122.820 -0.040 0.000 2.466 122 A HA 0.069 4.601 4.320 0.353 0.000 0.238 122 A C 0.176 177.736 177.584 -0.040 0.000 1.074 122 A CA -0.280 51.739 52.037 -0.030 0.000 0.774 122 A CB -0.072 18.912 19.000 -0.027 0.000 1.015 122 A HN 0.810 nan 8.150 nan 0.000 0.498 123 N N 0.618 119.299 118.700 -0.031 0.000 2.353 123 N HA -0.061 4.891 4.740 0.353 0.000 0.248 123 N C 0.522 176.007 175.510 -0.043 0.000 1.240 123 N CA 1.467 54.494 53.050 -0.039 0.000 0.862 123 N CB -0.037 38.429 38.487 -0.035 0.000 1.086 123 N HN 0.760 nan 8.380 nan 0.000 0.453 124 N N 0.202 118.871 118.700 -0.052 0.000 2.747 124 N HA -0.214 4.738 4.740 0.353 0.000 0.249 124 N C -1.357 174.113 175.510 -0.067 0.000 1.107 124 N CA 0.914 53.932 53.050 -0.054 0.000 0.707 124 N CB -1.273 37.200 38.487 -0.023 0.000 1.054 124 N HN 0.440 nan 8.380 nan 0.000 0.555 125 S N 1.022 116.666 115.700 -0.094 0.000 2.564 125 S HA 0.306 4.987 4.470 0.353 0.000 0.278 125 S C -2.227 172.286 174.600 -0.144 0.000 1.333 125 S CA -0.704 57.434 58.200 -0.105 0.000 1.048 125 S CB 1.055 64.174 63.200 -0.135 0.000 0.900 125 S HN 0.185 nan 8.310 nan 0.000 0.505 126 P HA 0.290 nan 4.420 nan 0.000 0.276 126 P C -0.968 176.273 177.300 -0.098 0.000 1.253 126 P CA -0.148 62.909 63.100 -0.072 0.000 0.766 126 P CB -0.080 31.712 31.700 0.153 0.000 0.845 127 c N 3.807 122.225 118.600 -0.303 0.000 3.090 127 c HA 0.550 5.332 4.570 0.353 0.000 0.305 127 c C -0.874 173.034 174.090 -0.304 0.000 1.292 127 c CA -0.459 55.776 56.329 -0.156 0.000 1.482 127 c CB 1.506 43.871 42.510 -0.241 0.000 1.897 127 c HN 0.494 nan 8.230 nan 0.000 0.469 128 Y N 0.891 121.182 120.300 -0.015 0.000 2.425 128 Y HA 0.653 5.413 4.550 0.349 0.000 0.344 128 Y C 0.095 175.872 175.900 -0.204 0.000 0.969 128 Y CA -0.512 57.533 58.100 -0.091 0.000 1.052 128 Y CB 1.334 39.696 38.460 -0.165 0.000 1.215 128 Y HN 0.644 nan 8.280 nan 0.000 0.451 129 I N 3.603 124.171 120.570 -0.002 0.000 2.440 129 I HA 0.509 4.891 4.170 0.353 0.000 0.294 129 I C -0.446 175.605 176.117 -0.110 0.000 0.995 129 I CA -0.123 61.157 61.300 -0.034 0.000 1.306 129 I CB 0.923 38.988 38.000 0.109 0.000 1.407 129 I HN 0.784 nan 8.210 nan 0.000 0.501 130 T N 2.793 117.238 114.554 -0.182 0.000 2.893 130 T HA 0.930 5.491 4.350 0.353 0.000 0.291 130 T C -0.371 174.210 174.700 -0.198 0.000 1.028 130 T CA -0.551 61.385 62.100 -0.273 0.000 0.995 130 T CB 1.878 70.457 68.868 -0.482 0.000 1.051 130 T HN 1.051 nan 8.240 nan 0.000 0.470 131 G N -0.025 108.597 108.800 -0.297 0.000 2.316 131 G HA2 0.366 4.538 3.960 0.353 0.000 0.296 131 G HA3 0.366 4.538 3.960 0.353 0.000 0.296 131 G C -1.186 173.515 174.900 -0.331 0.000 1.399 131 G CA -0.868 44.082 45.100 -0.250 0.000 0.833 131 G HN 0.674 nan 8.290 nan 0.000 0.565 132 W N 1.121 122.378 121.300 -0.071 0.000 3.102 132 W HA 0.377 5.122 4.660 0.141 0.000 0.401 132 W C 1.172 177.624 176.519 -0.113 0.000 1.070 132 W CA -0.152 57.079 57.345 -0.190 0.000 1.921 132 W CB 0.799 29.963 29.460 -0.493 0.000 1.118 132 W HN 0.829 nan 8.180 nan 0.000 0.647 133 G N 1.083 109.993 108.800 0.184 0.000 2.712 133 G HA2 0.244 4.416 3.960 0.353 0.000 0.258 133 G HA3 0.244 4.416 3.960 0.353 0.000 0.258 133 G C 0.199 175.174 174.900 0.125 0.000 1.241 133 G CA -0.656 44.554 45.100 0.183 0.000 0.923 133 G HN -0.028 nan 8.290 nan 0.000 0.548 134 L N -0.127 121.169 121.223 0.121 0.000 2.573 134 L HA -0.003 4.549 4.340 0.353 0.000 0.290 134 L C 2.034 178.948 176.870 0.073 0.000 1.247 134 L CA 0.570 55.466 54.840 0.093 0.000 0.876 134 L CB 0.282 42.395 42.059 0.088 0.000 1.123 134 L HN 0.795 nan 8.230 nan 0.000 0.505 135 T N -0.481 114.111 114.554 0.063 0.000 3.081 135 T HA 0.172 4.734 4.350 0.353 0.000 0.250 135 T C 0.742 175.471 174.700 0.048 0.000 1.100 135 T CA 0.027 62.158 62.100 0.052 0.000 1.038 135 T CB 0.198 69.094 68.868 0.047 0.000 0.962 135 T HN 0.599 nan 8.240 nan 0.000 0.516 136 R N 0.219 120.748 120.500 0.050 0.000 2.707 136 R HA 0.419 4.971 4.340 0.353 0.000 0.272 136 R C -1.113 175.215 176.300 0.047 0.000 1.011 136 R CA -0.757 55.369 56.100 0.044 0.000 0.893 136 R CB 1.345 31.668 30.300 0.038 0.000 1.233 136 R HN 0.023 nan 8.270 nan 0.000 0.464 137 T N 3.173 117.753 114.554 0.043 0.000 2.866 137 T HA -0.033 4.529 4.350 0.353 0.000 0.293 137 T C 0.560 175.285 174.700 0.042 0.000 1.005 137 T CA 0.553 62.679 62.100 0.043 0.000 1.162 137 T CB -0.147 68.742 68.868 0.035 0.000 0.968 137 T HN 0.602 nan 8.240 nan 0.000 0.530 138 N N 0.984 119.713 118.700 0.048 0.000 2.714 138 N HA -0.146 4.806 4.740 0.353 0.000 0.250 138 N C 0.612 176.150 175.510 0.046 0.000 1.117 138 N CA 1.093 54.170 53.050 0.046 0.000 0.719 138 N CB -1.206 37.303 38.487 0.037 0.000 1.081 138 N HN 0.825 nan 8.380 nan 0.000 0.557 139 G N -0.249 108.582 108.800 0.051 0.000 2.945 139 G HA2 0.524 4.696 3.960 0.353 0.000 0.156 139 G HA3 0.524 4.696 3.960 0.353 0.000 0.156 139 G C 0.021 174.956 174.900 0.058 0.000 1.375 139 G CA 0.045 45.175 45.100 0.050 0.000 1.039 139 G HN 0.331 nan 8.290 nan 0.000 0.586 140 Q N -1.064 118.772 119.800 0.060 0.000 2.433 140 Q HA 0.620 5.172 4.340 0.353 0.000 0.279 140 Q C -0.861 175.185 176.000 0.076 0.000 1.105 140 Q CA -0.914 54.929 55.803 0.066 0.000 0.815 140 Q CB 1.869 30.640 28.738 0.055 0.000 1.403 140 Q HN 0.359 nan 8.270 nan 0.000 0.435 141 L N 1.368 122.643 121.223 0.087 0.000 2.499 141 L HA 0.288 4.840 4.340 0.353 0.000 0.281 141 L C 0.474 177.392 176.870 0.081 0.000 1.234 141 L CA -0.172 54.725 54.840 0.095 0.000 0.839 141 L CB 0.219 42.332 42.059 0.090 0.000 1.104 141 L HN 0.849 nan 8.230 nan 0.000 0.500 142 A N 2.274 125.154 122.820 0.100 0.000 2.351 142 A HA 0.194 4.726 4.320 0.353 0.000 0.257 142 A C 0.761 178.430 177.584 0.142 0.000 1.087 142 A CA -0.205 51.893 52.037 0.101 0.000 0.798 142 A CB 0.634 19.680 19.000 0.076 0.000 1.033 142 A HN 0.906 nan 8.150 nan 0.000 0.488 143 Q N -0.191 119.674 119.800 0.109 0.000 2.089 143 Q HA 0.004 4.555 4.340 0.353 0.000 0.195 143 Q C 0.624 176.730 176.000 0.177 0.000 0.963 143 Q CA 1.437 57.301 55.803 0.101 0.000 0.834 143 Q CB -0.140 28.634 28.738 0.059 0.000 0.906 143 Q HN 0.933 nan 8.270 nan 0.000 0.452 144 T N -0.986 113.624 114.554 0.094 0.000 2.902 144 T HA 0.424 4.986 4.350 0.353 0.000 0.283 144 T C -0.130 174.428 174.700 -0.238 0.000 1.009 144 T CA -0.903 61.151 62.100 -0.076 0.000 1.051 144 T CB 1.364 70.166 68.868 -0.110 0.000 0.999 144 T HN 0.009 nan 8.240 nan 0.000 0.474 145 L N 2.694 123.566 121.223 -0.585 0.000 2.540 145 L HA 0.196 4.748 4.340 0.353 0.000 0.276 145 L C 0.108 176.725 176.870 -0.422 0.000 1.212 145 L CA 0.825 55.117 54.840 -0.913 0.000 0.893 145 L CB -0.066 41.537 42.059 -0.760 0.000 1.138 145 L HN 0.650 nan 8.230 nan 0.000 0.491 146 Q N 4.473 124.043 119.800 -0.384 0.000 2.297 146 Q HA 0.459 5.011 4.340 0.353 0.000 0.268 146 Q C -1.066 174.854 176.000 -0.132 0.000 1.045 146 Q CA -0.581 55.127 55.803 -0.158 0.000 0.861 146 Q CB 2.049 30.729 28.738 -0.098 0.000 1.344 146 Q HN 0.758 nan 8.270 nan 0.000 0.452 147 Q N -0.776 119.012 119.800 -0.020 0.000 2.397 147 Q HA 0.885 5.436 4.340 0.353 0.000 0.275 147 Q C -1.694 174.402 176.000 0.159 0.000 1.090 147 Q CA -1.131 54.683 55.803 0.019 0.000 0.809 147 Q CB 2.297 31.057 28.738 0.037 0.000 1.362 147 Q HN 0.528 nan 8.270 nan 0.000 0.431 148 A N 1.708 124.668 122.820 0.233 0.000 2.486 148 A HA 0.483 5.015 4.320 0.353 0.000 0.300 148 A C -2.128 175.599 177.584 0.238 0.000 1.048 148 A CA -0.663 51.522 52.037 0.246 0.000 0.696 148 A CB 1.334 20.412 19.000 0.131 0.000 1.278 148 A HN 0.724 nan 8.150 nan 0.000 0.405 149 Y N 2.913 123.207 120.300 -0.009 0.000 2.486 149 Y HA 0.565 5.327 4.550 0.352 0.000 0.348 149 Y C -0.802 174.989 175.900 -0.181 0.000 1.000 149 Y CA -0.308 57.564 58.100 -0.379 0.000 1.253 149 Y CB 0.347 38.613 38.460 -0.324 0.000 1.140 149 Y HN 0.481 nan 8.280 nan 0.000 0.526 150 L N 10.268 131.151 121.223 -0.566 0.000 2.401 150 L HA 0.379 4.931 4.340 0.353 0.000 0.263 150 L C -2.437 174.142 176.870 -0.485 0.000 1.004 150 L CA -2.155 52.465 54.840 -0.367 0.000 0.881 150 L CB 1.616 43.596 42.059 -0.131 0.000 1.219 150 L HN 0.527 nan 8.230 nan 0.000 0.441 151 P HA 0.073 nan 4.420 nan 0.000 0.271 151 P C 0.058 177.241 177.300 -0.196 0.000 1.218 151 P CA -0.109 62.766 63.100 -0.376 0.000 0.780 151 P CB 0.681 32.225 31.700 -0.259 0.000 0.901 152 T N -0.752 113.700 114.554 -0.169 0.000 2.900 152 T HA 0.253 4.815 4.350 0.353 0.000 0.307 152 T C 0.143 174.806 174.700 -0.062 0.000 1.065 152 T CA -0.463 61.574 62.100 -0.105 0.000 1.105 152 T CB 0.096 68.898 68.868 -0.110 0.000 0.979 152 T HN 0.155 nan 8.240 nan 0.000 0.544 153 V N 3.824 123.720 119.914 -0.031 0.000 2.376 153 V HA 0.296 4.628 4.120 0.353 0.000 0.287 153 V C 0.132 176.197 176.094 -0.048 0.000 1.015 153 V CA -1.102 61.170 62.300 -0.047 0.000 0.834 153 V CB 0.799 32.609 31.823 -0.022 0.000 1.001 153 V HN 1.149 nan 8.190 nan 0.000 0.428 154 D N 2.919 123.285 120.400 -0.056 0.000 2.354 154 D HA -0.105 4.746 4.640 0.353 0.000 0.238 154 D C 1.103 177.405 176.300 0.003 0.000 1.250 154 D CA -0.062 53.931 54.000 -0.011 0.000 0.911 154 D CB 0.668 41.465 40.800 -0.005 0.000 1.163 154 D HN 0.447 nan 8.370 nan 0.000 0.456 155 Y N 1.019 121.293 120.300 -0.044 0.000 2.128 155 Y HA -0.225 4.536 4.550 0.351 0.000 0.284 155 Y C 2.481 178.359 175.900 -0.037 0.000 1.154 155 Y CA 2.796 60.877 58.100 -0.030 0.000 1.149 155 Y CB -0.751 37.697 38.460 -0.020 0.000 0.976 155 Y HN 0.493 nan 8.280 nan 0.000 0.505 156 A N 0.333 123.105 122.820 -0.080 0.000 1.892 156 A HA -0.213 4.319 4.320 0.353 0.000 0.218 156 A C 2.314 179.757 177.584 -0.236 0.000 1.188 156 A CA 2.300 54.237 52.037 -0.166 0.000 0.631 156 A CB -1.159 17.817 19.000 -0.039 0.000 0.822 156 A HN 0.597 nan 8.150 nan 0.000 0.447 157 I N -1.467 118.957 120.570 -0.243 0.000 2.277 157 I HA -0.216 4.166 4.170 0.353 0.000 0.243 157 I C 2.614 178.422 176.117 -0.515 0.000 1.094 157 I CA 0.969 62.036 61.300 -0.389 0.000 1.393 157 I CB -0.404 37.325 38.000 -0.451 0.000 1.078 157 I HN 0.504 nan 8.210 nan 0.000 0.417 158 c N 0.904 119.287 118.600 -0.362 0.000 2.422 158 c HA -0.115 4.666 4.570 0.353 0.000 0.279 158 c C 3.003 177.084 174.090 -0.015 0.000 1.305 158 c CA 1.569 57.807 56.329 -0.151 0.000 1.757 158 c CB -1.089 41.417 42.510 -0.008 0.000 1.962 158 c HN 0.631 nan 8.230 nan 0.000 0.499 159 S N 0.366 115.924 115.700 -0.237 0.000 2.605 159 S HA 0.129 4.811 4.470 0.353 0.000 0.217 159 S C 0.575 175.112 174.600 -0.105 0.000 0.958 159 S CA 0.426 58.500 58.200 -0.210 0.000 0.919 159 S CB -0.568 62.254 63.200 -0.631 0.000 0.780 159 S HN 0.768 nan 8.310 nan 0.000 0.507 160 S N 1.703 117.365 115.700 -0.064 0.000 2.614 160 S HA 0.314 4.995 4.470 0.353 0.000 0.265 160 S C 1.408 176.061 174.600 0.088 0.000 1.303 160 S CA -0.041 58.163 58.200 0.006 0.000 1.000 160 S CB 1.104 64.308 63.200 0.007 0.000 0.935 160 S HN 0.518 nan 8.310 nan 0.000 0.551 161 S N 1.056 116.795 115.700 0.064 0.000 2.382 161 S HA -0.159 4.523 4.470 0.353 0.000 0.228 161 S C 1.856 176.479 174.600 0.038 0.000 1.027 161 S CA 1.199 59.429 58.200 0.050 0.000 0.991 161 S CB -1.350 61.865 63.200 0.026 0.000 0.823 161 S HN 1.143 nan 8.310 nan 0.000 0.469 162 S N -0.547 115.186 115.700 0.054 0.000 2.527 162 S HA 0.188 4.870 4.470 0.353 0.000 0.222 162 S C 0.960 175.459 174.600 -0.167 0.000 0.985 162 S CA -0.257 57.912 58.200 -0.053 0.000 0.921 162 S CB -0.527 62.628 63.200 -0.075 0.000 0.772 162 S HN 0.596 nan 8.310 nan 0.000 0.529 163 Y N -0.236 120.014 120.300 -0.085 0.000 3.115 163 Y HA 0.390 5.150 4.550 0.351 0.000 0.252 163 Y C 1.440 177.238 175.900 -0.169 0.000 0.907 163 Y CA -0.208 57.818 58.100 -0.124 0.000 1.261 163 Y CB -0.507 37.949 38.460 -0.006 0.000 1.128 163 Y HN 0.165 nan 8.280 nan 0.000 0.541 164 W N 0.347 121.764 121.300 0.195 0.000 3.211 164 W HA 0.342 5.214 4.660 0.354 0.000 0.292 164 W C 1.224 177.791 176.519 0.079 0.000 1.268 164 W CA 0.719 58.138 57.345 0.123 0.000 1.702 164 W CB -0.154 29.392 29.460 0.143 0.000 1.092 164 W HN 0.672 nan 8.180 nan 0.000 0.643 165 G N 1.362 110.307 108.800 0.243 0.000 2.596 165 G HA2 -0.472 3.700 3.960 0.353 0.000 0.295 165 G HA3 -0.472 3.700 3.960 0.353 0.000 0.295 165 G C 1.201 176.183 174.900 0.136 0.000 1.240 165 G CA 1.269 46.453 45.100 0.141 0.000 0.985 165 G HN 0.436 nan 8.290 nan 0.000 0.555 166 S N -1.195 114.575 115.700 0.117 0.000 2.515 166 S HA 0.024 4.706 4.470 0.353 0.000 0.231 166 S C 2.105 176.781 174.600 0.127 0.000 0.987 166 S CA 2.126 60.390 58.200 0.107 0.000 0.936 166 S CB -0.349 62.897 63.200 0.077 0.000 0.766 166 S HN 0.967 nan 8.310 nan 0.000 0.528 167 T N 1.595 116.256 114.554 0.178 0.000 2.788 167 T HA 0.047 4.609 4.350 0.353 0.000 0.268 167 T C 0.784 175.570 174.700 0.144 0.000 1.044 167 T CA 1.071 63.271 62.100 0.166 0.000 1.139 167 T CB -0.320 68.741 68.868 0.322 0.000 0.867 167 T HN 0.387 nan 8.240 nan 0.000 0.454 168 V N 2.445 122.461 119.914 0.170 0.000 2.546 168 V HA 0.383 4.714 4.120 0.353 0.000 0.284 168 V C -0.478 175.744 176.094 0.213 0.000 1.050 168 V CA -0.579 61.796 62.300 0.125 0.000 0.981 168 V CB 0.954 32.817 31.823 0.067 0.000 0.990 168 V HN 0.088 nan 8.190 nan 0.000 0.474 169 K N 4.226 124.736 120.400 0.184 0.000 2.258 169 K HA 0.420 4.952 4.320 0.353 0.000 0.236 169 K C 0.580 177.235 176.600 0.092 0.000 1.008 169 K CA -0.892 55.491 56.287 0.159 0.000 0.869 169 K CB 0.844 33.355 32.500 0.019 0.000 1.171 169 K HN 0.581 nan 8.250 nan 0.000 0.447 170 N N 0.677 119.261 118.700 -0.192 0.000 2.550 170 N HA -0.091 4.861 4.740 0.353 0.000 0.186 170 N C 0.706 176.116 175.510 -0.168 0.000 1.110 170 N CA 0.592 53.421 53.050 -0.369 0.000 0.912 170 N CB 0.220 38.343 38.487 -0.606 0.000 0.968 170 N HN 0.533 nan 8.380 nan 0.000 0.448 171 S N -1.036 114.592 115.700 -0.121 0.000 2.650 171 S HA 0.209 4.891 4.470 0.353 0.000 0.219 171 S C 0.718 175.324 174.600 0.010 0.000 0.960 171 S CA -0.174 57.973 58.200 -0.088 0.000 0.925 171 S CB 0.051 63.159 63.200 -0.155 0.000 0.775 171 S HN 0.082 nan 8.310 nan 0.000 0.525 172 M N 0.856 120.466 119.600 0.017 0.000 2.716 172 M HA 0.559 5.250 4.480 0.353 0.000 0.307 172 M C -1.316 175.018 176.300 0.057 0.000 1.223 172 M CA -0.829 54.493 55.300 0.038 0.000 0.871 172 M CB 2.488 35.087 32.600 -0.001 0.000 1.739 172 M HN -0.139 nan 8.290 nan 0.000 0.475 173 V N 0.711 120.674 119.914 0.081 0.000 2.495 173 V HA 0.429 4.761 4.120 0.353 0.000 0.298 173 V C -0.823 175.358 176.094 0.145 0.000 1.031 173 V CA -0.760 61.592 62.300 0.087 0.000 0.871 173 V CB 1.708 33.554 31.823 0.039 0.000 0.988 173 V HN 0.950 nan 8.190 nan 0.000 0.432 174 c N 3.807 122.467 118.600 0.099 0.000 2.366 174 c HA 0.959 5.741 4.570 0.353 0.000 0.345 174 c C 0.488 174.667 174.090 0.148 0.000 1.209 174 c CA -0.477 55.930 56.329 0.130 0.000 2.050 174 c CB 0.667 43.242 42.510 0.108 0.000 2.359 174 c HN 1.052 nan 8.230 nan 0.000 0.527 175 A N 2.121 125.084 122.820 0.239 0.000 2.520 175 A HA 0.899 5.431 4.320 0.353 0.000 0.298 175 A C 0.052 177.717 177.584 0.136 0.000 1.051 175 A CA 0.492 52.602 52.037 0.120 0.000 0.690 175 A CB 0.903 19.901 19.000 -0.003 0.000 1.281 175 A HN 2.410 nan 8.150 nan 0.000 0.402 176 G N 0.935 109.764 108.800 0.048 0.000 2.545 176 G HA2 0.435 4.607 3.960 0.353 0.000 0.240 176 G HA3 0.435 4.607 3.960 0.353 0.000 0.240 176 G C 1.400 176.358 174.900 0.097 0.000 1.172 176 G CA 1.422 46.553 45.100 0.052 0.000 0.949 176 G HN 2.871 nan 8.290 nan 0.000 0.574 177 G N -0.322 108.538 108.800 0.100 0.000 2.132 177 G HA2 -0.017 4.154 3.960 0.353 0.000 0.234 177 G HA3 -0.017 4.154 3.960 0.353 0.000 0.234 177 G C 0.805 175.729 174.900 0.040 0.000 0.989 177 G CA 1.450 46.602 45.100 0.087 0.000 0.676 177 G HN 2.217 nan 8.290 nan 0.000 0.522 178 D N -0.119 120.305 120.400 0.039 0.000 2.355 178 D HA 0.324 5.175 4.640 0.353 0.000 0.218 178 D C 1.922 178.228 176.300 0.010 0.000 1.004 178 D CA 1.002 55.019 54.000 0.027 0.000 0.880 178 D CB -0.620 40.204 40.800 0.040 0.000 0.911 178 D HN 1.613 nan 8.370 nan 0.000 0.528 179 G N -0.753 108.050 108.800 0.004 0.000 2.176 179 G HA2 -0.300 3.871 3.960 0.353 0.000 0.253 179 G HA3 -0.300 3.871 3.960 0.353 0.000 0.253 179 G C 0.891 175.797 174.900 0.011 0.000 0.979 179 G CA 0.425 45.522 45.100 -0.005 0.000 0.641 179 G HN 0.387 nan 8.290 nan 0.000 0.530 180 V N 0.818 120.747 119.914 0.025 0.000 2.996 180 V HA 0.333 4.664 4.120 0.353 0.000 0.235 180 V C 1.260 177.379 176.094 0.043 0.000 1.205 180 V CA 1.462 63.782 62.300 0.033 0.000 1.225 180 V CB 0.177 32.022 31.823 0.037 0.000 0.995 180 V HN 0.670 nan 8.190 nan 0.000 0.484 181 R N 1.116 121.646 120.500 0.050 0.000 2.740 181 R HA 0.798 5.350 4.340 0.353 0.000 0.282 181 R C -0.886 175.449 176.300 0.059 0.000 0.969 181 R CA 0.055 56.191 56.100 0.059 0.000 0.918 181 R CB 2.161 32.506 30.300 0.074 0.000 1.175 181 R HN 0.342 nan 8.270 nan 0.000 0.464 182 S N -0.112 115.626 115.700 0.062 0.000 2.643 182 S HA 0.491 5.173 4.470 0.353 0.000 0.266 182 S C -0.344 174.293 174.600 0.062 0.000 1.130 182 S CA -0.637 57.602 58.200 0.065 0.000 0.817 182 S CB 0.732 63.966 63.200 0.057 0.000 1.107 182 S HN 0.902 nan 8.310 nan 0.000 0.471 183 G N -0.780 108.048 108.800 0.048 0.000 2.599 183 G HA2 0.591 4.763 3.960 0.353 0.000 0.264 183 G HA3 0.591 4.763 3.960 0.353 0.000 0.264 183 G C -0.292 174.632 174.900 0.039 0.000 1.200 183 G CA -0.186 44.933 45.100 0.032 0.000 0.896 183 G HN 1.228 nan 8.290 nan 0.000 0.536 184 c N -1.455 117.179 118.600 0.057 0.000 3.320 184 c HA 0.523 5.305 4.570 0.353 0.000 0.335 184 c C -0.646 173.504 174.090 0.101 0.000 1.430 184 c CA -0.736 55.637 56.329 0.074 0.000 1.271 184 c CB 1.119 43.673 42.510 0.074 0.000 1.609 184 c HN 0.824 nan 8.230 nan 0.000 0.457 185 Q N 0.850 120.716 119.800 0.111 0.000 2.283 185 Q HA 0.407 4.958 4.340 0.353 0.000 0.301 185 Q C 1.037 177.145 176.000 0.180 0.000 1.063 185 Q CA 2.197 58.085 55.803 0.140 0.000 0.952 185 Q CB 0.182 28.997 28.738 0.128 0.000 1.166 185 Q HN 1.514 nan 8.270 nan 0.000 0.381 186 G N 2.327 111.257 108.800 0.218 0.000 2.213 186 G HA2 -0.226 3.946 3.960 0.353 0.000 0.226 186 G HA3 -0.226 3.946 3.960 0.353 0.000 0.226 186 G C 0.504 175.620 174.900 0.361 0.000 0.992 186 G CA 0.150 45.440 45.100 0.317 0.000 0.632 186 G HN 0.624 nan 8.290 nan 0.000 0.511 187 D N 0.930 121.467 120.400 0.229 0.000 2.327 187 D HA 0.192 5.043 4.640 0.353 0.000 0.205 187 D C 1.455 177.834 176.300 0.131 0.000 0.989 187 D CA 0.741 54.850 54.000 0.181 0.000 0.873 187 D CB 0.056 40.920 40.800 0.106 0.000 0.955 187 D HN 0.352 nan 8.370 nan 0.000 0.515 188 S N -0.506 115.267 115.700 0.122 0.000 2.561 188 S HA 0.253 4.934 4.470 0.353 0.000 0.294 188 S C 1.574 176.159 174.600 -0.025 0.000 1.294 188 S CA 0.946 59.187 58.200 0.069 0.000 1.055 188 S CB 0.818 64.115 63.200 0.162 0.000 0.819 188 S HN 0.490 nan 8.310 nan 0.000 0.503 189 G N 2.034 110.786 108.800 -0.079 0.000 2.268 189 G HA2 -0.203 3.968 3.960 0.353 0.000 0.240 189 G HA3 -0.203 3.968 3.960 0.353 0.000 0.240 189 G C 0.479 175.367 174.900 -0.020 0.000 1.010 189 G CA 0.116 45.154 45.100 -0.103 0.000 0.618 189 G HN 1.140 nan 8.290 nan 0.000 0.516 190 G N 1.067 109.886 108.800 0.032 0.000 2.588 190 G HA2 0.601 4.773 3.960 0.353 0.000 0.278 190 G HA3 0.601 4.773 3.960 0.353 0.000 0.278 190 G C -2.007 172.890 174.900 -0.005 0.000 1.307 190 G CA -0.145 44.978 45.100 0.038 0.000 1.016 190 G HN 0.420 nan 8.290 nan 0.000 0.503 191 P HA 0.316 nan 4.420 nan 0.000 0.284 191 P C -1.103 175.962 177.300 -0.393 0.000 1.258 191 P CA -0.588 62.326 63.100 -0.310 0.000 0.824 191 P CB 1.962 33.276 31.700 -0.642 0.000 1.038 192 L N 3.602 124.561 121.223 -0.441 0.000 2.295 192 L HA 0.362 4.913 4.340 0.353 0.000 0.281 192 L C -0.344 176.293 176.870 -0.389 0.000 1.018 192 L CA -0.387 54.131 54.840 -0.536 0.000 0.841 192 L CB 0.033 41.504 42.059 -0.981 0.000 1.218 192 L HN 0.339 nan 8.230 nan 0.000 0.424 193 H N 4.344 123.321 119.070 -0.155 0.000 2.552 193 H HA 0.392 5.156 4.556 0.347 0.000 0.311 193 H C -0.816 174.651 175.328 0.232 0.000 1.071 193 H CA -0.545 55.539 56.048 0.061 0.000 1.307 193 H CB 1.118 30.847 29.762 -0.054 0.000 1.416 193 H HN 0.569 nan 8.280 nan 0.000 0.464 194 c N 4.289 123.112 118.600 0.371 0.000 2.408 194 c HA 0.179 4.961 4.570 0.353 0.000 0.321 194 c C 0.346 174.499 174.090 0.105 0.000 1.245 194 c CA -0.936 55.483 56.329 0.151 0.000 1.523 194 c CB 1.069 43.415 42.510 -0.273 0.000 2.178 194 c HN 0.633 nan 8.230 nan 0.000 0.488 195 L N 4.578 125.738 121.223 -0.105 0.000 2.325 195 L HA 0.588 5.140 4.340 0.353 0.000 0.284 195 L C -0.480 176.275 176.870 -0.192 0.000 1.089 195 L CA 0.672 55.264 54.840 -0.414 0.000 0.836 195 L CB 0.310 42.012 42.059 -0.595 0.000 1.184 195 L HN 0.566 nan 8.230 nan 0.000 0.444 196 V N 5.553 125.397 119.914 -0.117 0.000 2.525 196 V HA 0.407 4.739 4.120 0.353 0.000 0.299 196 V C 0.002 176.078 176.094 -0.031 0.000 1.034 196 V CA -0.967 61.302 62.300 -0.052 0.000 0.863 196 V CB 1.554 33.387 31.823 0.017 0.000 0.999 196 V HN 0.796 nan 8.190 nan 0.000 0.423 197 N N 3.794 122.474 118.700 -0.033 0.000 2.727 197 N HA -0.218 4.734 4.740 0.353 0.000 0.249 197 N C 1.212 176.704 175.510 -0.030 0.000 1.048 197 N CA 1.563 54.600 53.050 -0.022 0.000 0.714 197 N CB -0.940 37.545 38.487 -0.002 0.000 0.959 197 N HN 1.613 nan 8.380 nan 0.000 0.544 198 G N -1.676 107.090 108.800 -0.058 0.000 2.184 198 G HA2 -0.326 3.845 3.960 0.353 0.000 0.264 198 G HA3 -0.326 3.845 3.960 0.353 0.000 0.264 198 G C -0.188 174.668 174.900 -0.073 0.000 0.975 198 G CA 0.678 45.738 45.100 -0.066 0.000 0.642 198 G HN 0.446 nan 8.290 nan 0.000 0.536 199 Q N -0.690 119.073 119.800 -0.062 0.000 2.353 199 Q HA 0.569 5.120 4.340 0.353 0.000 0.268 199 Q C -0.778 175.223 176.000 0.001 0.000 1.045 199 Q CA -0.822 54.979 55.803 -0.004 0.000 0.811 199 Q CB 1.483 30.248 28.738 0.046 0.000 1.305 199 Q HN 0.296 nan 8.270 nan 0.000 0.447 200 Y N 0.501 120.880 120.300 0.132 0.000 2.346 200 Y HA 0.444 5.209 4.550 0.359 0.000 0.330 200 Y C 0.426 176.460 175.900 0.222 0.000 1.178 200 Y CA 0.128 58.356 58.100 0.213 0.000 1.331 200 Y CB 1.160 39.798 38.460 0.296 0.000 1.253 200 Y HN 0.614 nan 8.280 nan 0.000 0.529 201 A N 1.929 125.005 122.820 0.427 0.000 2.469 201 A HA 0.711 5.242 4.320 0.353 0.000 0.299 201 A C -1.528 176.270 177.584 0.356 0.000 1.098 201 A CA -0.816 51.420 52.037 0.332 0.000 0.737 201 A CB 1.049 20.189 19.000 0.234 0.000 1.312 201 A HN 0.447 nan 8.150 nan 0.000 0.414 202 V N 3.223 123.244 119.914 0.179 0.000 2.356 202 V HA 0.156 4.488 4.120 0.353 0.000 0.258 202 V C 0.855 176.948 176.094 -0.003 0.000 1.065 202 V CA 0.069 62.402 62.300 0.055 0.000 0.935 202 V CB -0.470 31.348 31.823 -0.008 0.000 1.061 202 V HN 1.002 nan 8.190 nan 0.000 0.484 203 H N 3.101 122.127 119.070 -0.073 0.000 2.562 203 H HA 0.242 5.008 4.556 0.350 0.000 0.267 203 H C 1.110 176.377 175.328 -0.102 0.000 0.959 203 H CA 0.714 56.719 56.048 -0.072 0.000 1.204 203 H CB 1.304 31.015 29.762 -0.084 0.000 1.430 203 H HN 0.686 nan 8.280 nan 0.000 0.545 204 G N 0.364 109.117 108.800 -0.078 0.000 2.619 204 G HA2 0.446 4.618 3.960 0.353 0.000 0.296 204 G HA3 0.446 4.618 3.960 0.353 0.000 0.296 204 G C -1.376 173.538 174.900 0.023 0.000 1.334 204 G CA -0.364 44.700 45.100 -0.060 0.000 0.934 204 G HN -0.020 nan 8.290 nan 0.000 0.476 205 V N 1.248 121.238 119.914 0.125 0.000 2.350 205 V HA 0.330 4.662 4.120 0.353 0.000 0.285 205 V C 0.439 176.631 176.094 0.163 0.000 1.014 205 V CA -0.659 61.693 62.300 0.087 0.000 0.831 205 V CB 1.277 33.083 31.823 -0.027 0.000 1.000 205 V HN 0.817 nan 8.190 nan 0.000 0.433 206 T N 3.532 118.197 114.554 0.185 0.000 2.871 206 T HA 0.040 4.602 4.350 0.353 0.000 0.296 206 T C 1.050 175.686 174.700 -0.106 0.000 0.998 206 T CA 0.910 62.965 62.100 -0.075 0.000 1.162 206 T CB 0.911 69.755 68.868 -0.040 0.000 0.947 206 T HN 0.828 nan 8.240 nan 0.000 0.536 207 S N 2.429 117.995 115.700 -0.224 0.000 2.891 207 S HA 0.454 5.136 4.470 0.353 0.000 0.247 207 S C -0.131 174.558 174.600 0.149 0.000 1.063 207 S CA -0.373 57.854 58.200 0.045 0.000 0.857 207 S CB 0.213 63.445 63.200 0.053 0.000 0.800 207 S HN 0.686 nan 8.310 nan 0.000 0.540 208 F N 0.833 120.660 119.950 -0.204 0.000 2.713 208 F HA 0.782 5.519 4.527 0.350 0.000 0.311 208 F C -0.944 174.776 175.800 -0.133 0.000 1.141 208 F CA -1.181 56.721 58.000 -0.163 0.000 0.939 208 F CB 1.289 40.183 39.000 -0.176 0.000 1.325 208 F HN 0.059 nan 8.300 nan 0.000 0.453 209 V N -1.573 118.489 119.914 0.247 0.000 3.158 209 V HA 0.766 5.097 4.120 0.353 0.000 0.311 209 V C -0.039 176.385 176.094 0.551 0.000 1.181 209 V CA -0.764 61.732 62.300 0.327 0.000 1.054 209 V CB 0.964 32.889 31.823 0.170 0.000 1.085 209 V HN 1.194 nan 8.190 nan 0.000 0.446 210 S N 0.031 116.028 115.700 0.495 0.000 2.568 210 S HA 0.195 4.877 4.470 0.353 0.000 0.282 210 S C 1.223 175.937 174.600 0.190 0.000 1.338 210 S CA 0.063 58.450 58.200 0.313 0.000 1.045 210 S CB 0.376 63.580 63.200 0.007 0.000 0.873 210 S HN 0.792 nan 8.310 nan 0.000 0.516 211 R N 3.068 123.654 120.500 0.143 0.000 2.189 211 R HA 0.032 4.584 4.340 0.353 0.000 0.223 211 R C 1.742 178.068 176.300 0.043 0.000 1.092 211 R CA 0.832 56.980 56.100 0.080 0.000 0.989 211 R CB -0.341 29.992 30.300 0.054 0.000 0.876 211 R HN 0.626 nan 8.270 nan 0.000 0.457 212 L N -0.121 121.114 121.223 0.019 0.000 2.313 212 L HA 0.063 4.615 4.340 0.353 0.000 0.214 212 L C 0.999 177.873 176.870 0.008 0.000 1.119 212 L CA 0.510 55.349 54.840 -0.002 0.000 0.809 212 L CB -0.079 41.958 42.059 -0.036 0.000 0.933 212 L HN 0.319 nan 8.230 nan 0.000 0.449 213 G N -3.138 105.678 108.800 0.026 0.000 2.328 213 G HA2 0.069 4.241 3.960 0.353 0.000 0.299 213 G HA3 0.069 4.241 3.960 0.353 0.000 0.299 213 G C -0.256 174.673 174.900 0.049 0.000 1.435 213 G CA -0.405 44.714 45.100 0.032 0.000 0.865 213 G HN -0.185 nan 8.290 nan 0.000 0.601 214 c N 0.122 118.753 118.600 0.051 0.000 2.541 214 c HA 0.108 4.890 4.570 0.353 0.000 0.282 214 c C 1.504 175.624 174.090 0.050 0.000 1.263 214 c CA 0.999 57.365 56.329 0.061 0.000 1.709 214 c CB -0.805 41.739 42.510 0.058 0.000 2.097 214 c HN 0.778 nan 8.230 nan 0.000 0.480 215 N N 1.361 120.082 118.700 0.035 0.000 2.868 215 N HA 0.244 5.196 4.740 0.353 0.000 0.252 215 N C -1.195 174.316 175.510 0.002 0.000 1.130 215 N CA 0.307 53.372 53.050 0.026 0.000 1.026 215 N CB 0.423 38.927 38.487 0.028 0.000 1.335 215 N HN 0.242 nan 8.380 nan 0.000 0.516 216 V N 1.444 121.349 119.914 -0.015 0.000 2.448 216 V HA 0.250 4.582 4.120 0.353 0.000 0.295 216 V C 0.421 176.461 176.094 -0.090 0.000 1.025 216 V CA -0.702 61.561 62.300 -0.060 0.000 0.859 216 V CB 1.661 33.431 31.823 -0.088 0.000 0.988 216 V HN 0.483 nan 8.190 nan 0.000 0.431 217 T N 5.844 120.339 114.554 -0.100 0.000 2.902 217 T HA 0.196 4.758 4.350 0.353 0.000 0.301 217 T C 0.941 175.501 174.700 -0.233 0.000 1.012 217 T CA 0.189 62.213 62.100 -0.125 0.000 1.151 217 T CB -0.058 68.746 68.868 -0.107 0.000 0.946 217 T HN 0.765 nan 8.240 nan 0.000 0.542 218 R N 0.393 120.718 120.500 -0.292 0.000 3.936 218 R HA -0.122 4.430 4.340 0.353 0.000 0.366 218 R C -0.479 175.530 176.300 -0.484 0.000 1.158 218 R CA 0.675 56.410 56.100 -0.609 0.000 0.969 218 R CB -0.850 28.911 30.300 -0.899 0.000 1.504 218 R HN 0.436 nan 8.270 nan 0.000 0.538 219 K N 0.524 120.749 120.400 -0.291 0.000 2.762 219 K HA 0.266 4.798 4.320 0.353 0.000 0.180 219 K C -2.422 174.255 176.600 0.129 0.000 1.067 219 K CA -1.603 54.465 56.287 -0.364 0.000 0.973 219 K CB 1.634 33.822 32.500 -0.521 0.000 1.290 219 K HN 0.043 nan 8.250 nan 0.000 0.604 220 P HA -0.010 nan 4.420 nan 0.000 0.270 220 P C -0.132 177.367 177.300 0.330 0.000 1.223 220 P CA 0.015 63.306 63.100 0.319 0.000 0.785 220 P CB 0.431 32.322 31.700 0.318 0.000 0.923 221 T N 0.829 115.462 114.554 0.133 0.000 2.930 221 T HA 0.208 4.770 4.350 0.353 0.000 0.306 221 T C 0.282 174.757 174.700 -0.376 0.000 1.045 221 T CA -0.084 61.931 62.100 -0.142 0.000 1.134 221 T CB 0.084 68.831 68.868 -0.203 0.000 0.961 221 T HN 0.108 nan 8.240 nan 0.000 0.545 222 V N 4.056 123.477 119.914 -0.822 0.000 2.513 222 V HA 0.603 4.934 4.120 0.353 0.000 0.299 222 V C -0.669 174.826 176.094 -0.999 0.000 1.035 222 V CA -0.785 60.948 62.300 -0.945 0.000 0.889 222 V CB 0.973 31.752 31.823 -1.741 0.000 0.988 222 V HN 0.724 nan 8.190 nan 0.000 0.440 223 F N 0.510 120.265 119.950 -0.326 0.000 2.563 223 F HA 0.518 5.249 4.527 0.339 0.000 0.316 223 F C 0.731 176.452 175.800 -0.132 0.000 1.076 223 F CA -0.794 57.092 58.000 -0.190 0.000 0.921 223 F CB 1.760 40.685 39.000 -0.126 0.000 1.209 223 F HN 0.315 nan 8.300 nan 0.000 0.462 224 T N 1.775 116.373 114.554 0.074 0.000 2.888 224 T HA 0.115 4.676 4.350 0.353 0.000 0.301 224 T C 0.235 174.994 174.700 0.100 0.000 1.001 224 T CA -0.316 61.806 62.100 0.036 0.000 1.147 224 T CB 0.200 69.005 68.868 -0.105 0.000 0.931 224 T HN 0.468 nan 8.240 nan 0.000 0.541 225 R N 3.671 124.258 120.500 0.146 0.000 2.291 225 R HA 0.197 4.749 4.340 0.353 0.000 0.333 225 R C 1.025 177.444 176.300 0.199 0.000 1.082 225 R CA -0.282 55.898 56.100 0.133 0.000 0.948 225 R CB -0.102 30.248 30.300 0.085 0.000 1.009 225 R HN 0.525 nan 8.270 nan 0.000 0.460 226 V N 3.068 123.054 119.914 0.121 0.000 2.380 226 V HA -0.300 4.032 4.120 0.353 0.000 0.251 226 V C 2.166 178.333 176.094 0.122 0.000 1.063 226 V CA 2.372 64.747 62.300 0.125 0.000 1.055 226 V CB -0.446 31.386 31.823 0.014 0.000 0.657 226 V HN 0.941 nan 8.190 nan 0.000 0.455 227 S N 0.588 116.301 115.700 0.022 0.000 2.507 227 S HA 0.015 4.697 4.470 0.353 0.000 0.235 227 S C 1.794 176.383 174.600 -0.019 0.000 0.988 227 S CA 0.982 59.172 58.200 -0.016 0.000 0.944 227 S CB -0.256 62.911 63.200 -0.054 0.000 0.762 227 S HN 0.579 nan 8.310 nan 0.000 0.526 228 A N -0.161 122.635 122.820 -0.040 0.000 2.169 228 A HA 0.340 4.872 4.320 0.353 0.000 0.212 228 A C 1.072 178.400 177.584 -0.426 0.000 1.153 228 A CA 0.235 52.117 52.037 -0.259 0.000 0.756 228 A CB -0.421 18.333 19.000 -0.409 0.000 0.813 228 A HN 0.639 nan 8.150 nan 0.000 0.471 229 Y N -0.991 119.349 120.300 0.067 0.000 2.612 229 Y HA 0.255 5.022 4.550 0.361 0.000 0.250 229 Y C 1.551 177.569 175.900 0.197 0.000 1.175 229 Y CA -0.899 57.303 58.100 0.169 0.000 1.205 229 Y CB 0.303 38.871 38.460 0.181 0.000 1.201 229 Y HN 0.127 nan 8.280 nan 0.000 0.532 230 I N -0.624 120.053 120.570 0.178 0.000 2.163 230 I HA -0.301 4.081 4.170 0.353 0.000 0.243 230 I C 2.108 178.281 176.117 0.092 0.000 1.085 230 I CA 1.427 62.792 61.300 0.108 0.000 1.347 230 I CB -1.195 36.828 38.000 0.039 0.000 1.044 230 I HN 0.135 nan 8.210 nan 0.000 0.408 231 S N -0.255 115.504 115.700 0.098 0.000 2.368 231 S HA -0.229 4.453 4.470 0.353 0.000 0.225 231 S C 1.686 176.347 174.600 0.102 0.000 1.030 231 S CA 1.300 59.544 58.200 0.073 0.000 0.999 231 S CB -0.492 62.751 63.200 0.072 0.000 0.844 231 S HN 0.599 nan 8.310 nan 0.000 0.459 232 W N 2.353 123.680 121.300 0.045 0.000 2.335 232 W HA -0.130 4.736 4.660 0.344 0.000 0.311 232 W C 1.690 178.196 176.519 -0.022 0.000 1.213 232 W CA 1.217 58.589 57.345 0.045 0.000 1.274 232 W CB -0.569 29.017 29.460 0.209 0.000 1.148 232 W HN 0.196 nan 8.180 nan 0.000 0.498 233 I N 1.011 121.574 120.570 -0.011 0.000 2.127 233 I HA -0.428 3.954 4.170 0.353 0.000 0.241 233 I C 2.225 178.090 176.117 -0.419 0.000 1.075 233 I CA 1.855 62.966 61.300 -0.316 0.000 1.334 233 I CB -0.908 37.066 38.000 -0.044 0.000 1.040 233 I HN 0.048 nan 8.210 nan 0.000 0.405 234 N N 1.047 119.602 118.700 -0.241 0.000 2.104 234 N HA -0.172 4.780 4.740 0.353 0.000 0.190 234 N C 1.571 176.914 175.510 -0.277 0.000 1.024 234 N CA 1.296 54.208 53.050 -0.231 0.000 0.853 234 N CB -0.660 37.753 38.487 -0.124 0.000 1.008 234 N HN 0.347 nan 8.380 nan 0.000 0.424 235 N N 0.443 118.979 118.700 -0.274 0.000 2.120 235 N HA -0.081 4.871 4.740 0.353 0.000 0.188 235 N C 1.851 177.132 175.510 -0.381 0.000 1.024 235 N CA 0.588 53.477 53.050 -0.268 0.000 0.852 235 N CB -0.560 37.801 38.487 -0.210 0.000 1.003 235 N HN 0.053 nan 8.380 nan 0.000 0.424 236 V N 1.615 121.155 119.914 -0.623 0.000 2.307 236 V HA -0.141 4.191 4.120 0.353 0.000 0.245 236 V C 2.256 177.984 176.094 -0.611 0.000 1.045 236 V CA 1.147 63.053 62.300 -0.658 0.000 1.024 236 V CB -0.373 30.851 31.823 -0.998 0.000 0.651 236 V HN 0.221 nan 8.190 nan 0.000 0.449 237 I N 0.457 120.563 120.570 -0.772 0.000 2.286 237 I HA -0.219 4.163 4.170 0.353 0.000 0.248 237 I C 2.573 178.503 176.117 -0.312 0.000 1.115 237 I CA 1.442 62.264 61.300 -0.797 0.000 1.392 237 I CB -0.491 37.004 38.000 -0.842 0.000 1.065 237 I HN 0.289 nan 8.210 nan 0.000 0.418 238 A N 0.279 122.949 122.820 -0.250 0.000 2.015 238 A HA -0.147 4.385 4.320 0.353 0.000 0.219 238 A C 2.297 179.832 177.584 -0.081 0.000 1.163 238 A CA 1.763 53.723 52.037 -0.128 0.000 0.646 238 A CB -0.486 18.443 19.000 -0.119 0.000 0.806 238 A HN 0.509 nan 8.150 nan 0.000 0.448 239 S N -1.086 114.554 115.700 -0.101 0.000 2.556 239 S HA 0.198 4.879 4.470 0.353 0.000 0.216 239 S C 0.452 175.056 174.600 0.008 0.000 0.970 239 S CA -0.576 57.595 58.200 -0.048 0.000 0.912 239 S CB -0.081 63.078 63.200 -0.068 0.000 0.790 239 S HN 0.463 nan 8.310 nan 0.000 0.504 240 N N 0.000 118.737 118.700 0.062 0.000 1.763 240 N HA 0.000 4.952 4.740 0.353 0.000 0.220 240 N CA 0.000 53.169 53.050 0.198 0.000 0.885 240 N CB 0.000 38.712 38.487 0.376 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667