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 2cv3_1_A DATA FIRST_RESID 16 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.117 176.094 0.038 0.000 1.182 16 V CA 0.000 62.319 62.300 0.032 0.000 1.235 16 V CB 0.000 31.827 31.823 0.007 0.000 1.184 17 V N 3.365 123.305 119.914 0.043 0.000 2.583 17 V HA 0.660 4.779 4.120 -0.002 0.000 0.287 17 V C 1.377 177.498 176.094 0.044 0.000 1.051 17 V CA 1.103 63.428 62.300 0.042 0.000 1.010 17 V CB 1.167 33.014 31.823 0.041 0.000 0.988 17 V HN 1.666 nan 8.190 nan 0.000 0.478 18 G N 3.438 112.264 108.800 0.044 0.000 2.176 18 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.252 18 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.252 18 G C 0.443 175.381 174.900 0.063 0.000 1.024 18 G CA 0.087 45.217 45.100 0.051 0.000 0.755 18 G HN 1.324 nan 8.290 nan 0.000 0.507 19 G N -1.137 107.697 108.800 0.057 0.000 2.535 19 G HA2 0.890 4.849 3.960 -0.002 0.000 0.303 19 G HA3 0.890 4.849 3.960 -0.002 0.000 0.303 19 G C 0.179 175.121 174.900 0.070 0.000 1.237 19 G CA 0.504 45.645 45.100 0.068 0.000 0.986 19 G HN 1.364 nan 8.290 nan 0.000 0.494 20 T N -2.567 112.037 114.554 0.083 0.000 2.906 20 T HA 0.534 4.883 4.350 -0.002 0.000 0.295 20 T C -0.466 174.274 174.700 0.067 0.000 1.061 20 T CA -0.739 61.407 62.100 0.076 0.000 1.000 20 T CB 2.278 71.201 68.868 0.091 0.000 1.103 20 T HN 0.554 nan 8.240 nan 0.000 0.486 21 E N 0.889 121.128 120.200 0.064 0.000 2.366 21 E HA 0.440 4.788 4.350 -0.002 0.000 0.266 21 E C 0.233 176.900 176.600 0.111 0.000 1.015 21 E CA -0.615 55.829 56.400 0.074 0.000 0.906 21 E CB 0.469 30.225 29.700 0.095 0.000 0.979 21 E HN 0.853 nan 8.360 nan 0.000 0.443 22 A N 4.430 127.336 122.820 0.143 0.000 2.351 22 A HA 0.091 4.409 4.320 -0.002 0.000 0.257 22 A C 0.125 177.808 177.584 0.165 0.000 1.087 22 A CA -0.326 51.822 52.037 0.184 0.000 0.798 22 A CB 0.713 19.898 19.000 0.309 0.000 1.033 22 A HN 0.813 nan 8.150 nan 0.000 0.488 23 Q N 0.052 119.862 119.800 0.017 0.000 2.394 23 Q HA 0.159 4.498 4.340 -0.002 0.000 0.248 23 Q C 0.893 176.849 176.000 -0.073 0.000 0.992 23 Q CA -0.311 55.457 55.803 -0.059 0.000 0.888 23 Q CB 0.554 29.216 28.738 -0.127 0.000 1.257 23 Q HN 0.739 nan 8.270 nan 0.000 0.462 24 R N 1.120 121.518 120.500 -0.171 0.000 2.170 24 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 24 R C 0.814 177.149 176.300 0.058 0.000 1.145 24 R CA 1.690 57.716 56.100 -0.124 0.000 0.984 24 R CB -0.134 30.120 30.300 -0.076 0.000 0.869 24 R HN 0.640 nan 8.270 nan 0.000 0.455 25 N N -1.170 117.496 118.700 -0.057 0.000 2.234 25 N HA 0.070 4.809 4.740 -0.002 0.000 0.227 25 N C 0.413 175.765 175.510 -0.263 0.000 1.151 25 N CA -0.066 52.901 53.050 -0.138 0.000 0.865 25 N CB 0.655 38.998 38.487 -0.240 0.000 1.066 25 N HN -0.145 nan 8.380 nan 0.000 0.515 26 S N -0.413 115.058 115.700 -0.382 0.000 2.414 26 S HA 0.044 4.513 4.470 -0.002 0.000 0.227 26 S C -0.271 173.727 174.600 -1.002 0.000 1.022 26 S CA 0.573 58.260 58.200 -0.855 0.000 0.958 26 S CB -0.194 62.252 63.200 -1.257 0.000 0.797 26 S HN 0.620 nan 8.310 nan 0.000 0.493 27 W N 1.612 122.804 121.300 -0.180 0.000 1.590 27 W HA 0.368 5.027 4.660 -0.002 0.000 0.299 27 W C -2.237 174.262 176.519 -0.033 0.000 0.872 27 W CA -1.547 55.682 57.345 -0.193 0.000 1.961 27 W CB 0.383 29.689 29.460 -0.258 0.000 2.140 27 W HN 0.040 nan 8.180 nan 0.000 0.433 28 P HA -0.191 nan 4.420 nan 0.000 0.228 28 P C 1.426 178.825 177.300 0.165 0.000 1.151 28 P CA 1.692 64.870 63.100 0.130 0.000 0.770 28 P CB 0.195 31.917 31.700 0.036 0.000 0.786 29 S N -1.956 113.867 115.700 0.204 0.000 2.528 29 S HA -0.013 4.455 4.470 -0.002 0.000 0.219 29 S C 1.142 175.871 174.600 0.214 0.000 0.985 29 S CA -0.289 58.029 58.200 0.197 0.000 0.914 29 S CB -0.768 62.556 63.200 0.208 0.000 0.776 29 S HN 0.074 nan 8.310 nan 0.000 0.526 30 Q N 1.935 121.890 119.800 0.258 0.000 2.300 30 Q HA 0.447 4.786 4.340 -0.002 0.000 0.280 30 Q C -0.377 175.792 176.000 0.282 0.000 1.033 30 Q CA -0.091 55.857 55.803 0.241 0.000 0.903 30 Q CB 0.237 29.088 28.738 0.190 0.000 1.195 30 Q HN 0.629 nan 8.270 nan 0.000 0.386 31 I N -0.273 120.470 120.570 0.289 0.000 3.108 31 I HA 0.701 4.870 4.170 -0.002 0.000 0.312 31 I C -0.799 175.557 176.117 0.399 0.000 1.095 31 I CA -0.849 60.626 61.300 0.290 0.000 1.000 31 I CB 2.371 40.459 38.000 0.146 0.000 1.229 31 I HN 0.444 nan 8.210 nan 0.000 0.454 32 S N 3.083 118.918 115.700 0.226 0.000 2.456 32 S HA 0.676 5.145 4.470 -0.002 0.000 0.316 32 S C -0.964 173.677 174.600 0.069 0.000 1.089 32 S CA -0.557 57.740 58.200 0.161 0.000 1.101 32 S CB 0.664 63.725 63.200 -0.231 0.000 0.995 32 S HN 0.736 nan 8.310 nan 0.000 0.468 33 L N 5.921 127.166 121.223 0.037 0.000 2.264 33 L HA 0.536 4.875 4.340 -0.002 0.000 0.289 33 L C -0.423 176.499 176.870 0.086 0.000 1.044 33 L CA 0.446 55.306 54.840 0.034 0.000 0.807 33 L CB 0.960 42.998 42.059 -0.035 0.000 1.192 33 L HN 0.758 nan 8.230 nan 0.000 0.425 34 Q N 4.459 124.391 119.800 0.220 0.000 2.387 34 Q HA 0.502 4.841 4.340 -0.002 0.000 0.273 34 Q C -1.624 174.713 176.000 0.562 0.000 1.089 34 Q CA -0.787 55.201 55.803 0.308 0.000 0.824 34 Q CB 2.492 31.353 28.738 0.205 0.000 1.367 34 Q HN 0.647 nan 8.270 nan 0.000 0.443 35 Y N -1.981 118.506 120.300 0.312 0.000 2.562 35 Y HA 0.608 5.156 4.550 -0.002 0.000 0.343 35 Y C -0.540 175.386 175.900 0.042 0.000 1.025 35 Y CA -1.544 56.633 58.100 0.128 0.000 1.082 35 Y CB 1.054 39.374 38.460 -0.232 0.000 1.264 35 Y HN 0.350 nan 8.280 nan 0.000 0.478 36 R N 2.123 122.456 120.500 -0.279 0.000 2.449 36 R HA 0.298 4.636 4.340 -0.002 0.000 0.296 36 R C -0.909 175.106 176.300 -0.476 0.000 1.047 36 R CA 0.226 55.849 56.100 -0.796 0.000 1.018 36 R CB 0.876 30.680 30.300 -0.826 0.000 0.962 36 R HN 0.825 nan 8.270 nan 0.000 0.428 37 S N 2.022 117.404 115.700 -0.531 0.000 2.677 37 S HA 0.521 4.990 4.470 -0.002 0.000 0.283 37 S C 0.313 174.749 174.600 -0.274 0.000 1.159 37 S CA 0.391 58.381 58.200 -0.350 0.000 1.001 37 S CB 0.895 63.807 63.200 -0.480 0.000 1.032 37 S HN 0.933 nan 8.310 nan 0.000 0.487 38 G N 4.221 112.911 108.800 -0.184 0.000 2.622 38 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.307 38 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.307 38 G C 0.799 175.580 174.900 -0.198 0.000 1.226 38 G CA 0.539 45.548 45.100 -0.151 0.000 0.997 38 G HN 1.221 nan 8.290 nan 0.000 0.551 39 S N 0.247 115.842 115.700 -0.175 0.000 2.577 39 S HA 0.567 5.036 4.470 -0.002 0.000 0.219 39 S C 0.737 175.195 174.600 -0.237 0.000 0.962 39 S CA 0.974 59.062 58.200 -0.187 0.000 0.921 39 S CB 0.295 63.424 63.200 -0.118 0.000 0.789 39 S HN 0.872 nan 8.310 nan 0.000 0.497 40 S N -0.546 114.982 115.700 -0.286 0.000 2.921 40 S HA 0.742 5.211 4.470 -0.002 0.000 0.315 40 S C -1.967 172.336 174.600 -0.496 0.000 1.087 40 S CA -0.776 57.253 58.200 -0.285 0.000 0.877 40 S CB 0.551 63.685 63.200 -0.110 0.000 1.340 40 S HN 0.404 nan 8.310 nan 0.000 0.622 41 W N 0.661 121.867 121.300 -0.156 0.000 2.736 41 W HA 0.764 5.424 4.660 -0.001 0.000 0.335 41 W C -0.451 175.930 176.519 -0.231 0.000 1.059 41 W CA -0.533 56.697 57.345 -0.192 0.000 1.226 41 W CB 1.779 31.175 29.460 -0.106 0.000 1.416 41 W HN 0.728 nan 8.180 nan 0.000 0.505 42 A N 1.701 124.431 122.820 -0.150 0.000 2.356 42 A HA 0.452 4.771 4.320 -0.002 0.000 0.310 42 A C -1.435 176.140 177.584 -0.016 0.000 1.075 42 A CA -0.813 51.110 52.037 -0.191 0.000 0.746 42 A CB 0.510 19.222 19.000 -0.480 0.000 1.221 42 A HN 0.766 nan 8.150 nan 0.000 0.443 43 H N 1.211 120.291 119.070 0.016 0.000 2.928 43 H HA 0.366 4.921 4.556 -0.002 0.000 0.338 43 H C 0.906 176.363 175.328 0.215 0.000 1.047 43 H CA 1.831 57.922 56.048 0.072 0.000 1.435 43 H CB 1.102 30.834 29.762 -0.049 0.000 1.428 43 H HN 0.579 nan 8.280 nan 0.000 0.590 44 T N 2.811 117.164 114.554 -0.334 0.000 3.010 44 T HA 0.248 4.597 4.350 -0.002 0.000 0.253 44 T C -0.465 174.138 174.700 -0.163 0.000 0.939 44 T CA 0.478 62.569 62.100 -0.015 0.000 0.910 44 T CB 0.136 69.165 68.868 0.267 0.000 1.226 44 T HN 0.611 nan 8.240 nan 0.000 0.508 45 c N -0.006 118.354 118.600 -0.401 0.000 3.318 45 c HA 0.806 5.375 4.570 -0.002 0.000 0.322 45 c C 0.744 174.841 174.090 0.012 0.000 1.398 45 c CA -0.877 55.387 56.329 -0.109 0.000 1.339 45 c CB 1.251 43.712 42.510 -0.082 0.000 1.668 45 c HN 0.563 nan 8.230 nan 0.000 0.462 46 G N -0.319 108.584 108.800 0.171 0.000 2.613 46 G HA2 0.815 4.774 3.960 -0.002 0.000 0.303 46 G HA3 0.815 4.774 3.960 -0.002 0.000 0.303 46 G C -0.335 174.635 174.900 0.117 0.000 1.312 46 G CA 0.157 45.418 45.100 0.269 0.000 1.036 46 G HN 1.431 nan 8.290 nan 0.000 0.513 47 G N -2.326 106.553 108.800 0.131 0.000 2.559 47 G HA2 0.531 4.490 3.960 -0.002 0.000 0.291 47 G HA3 0.531 4.490 3.960 -0.002 0.000 0.291 47 G C -1.406 173.548 174.900 0.090 0.000 1.424 47 G CA -0.387 44.753 45.100 0.067 0.000 0.786 47 G HN 0.686 nan 8.290 nan 0.000 0.485 48 T N 0.780 115.377 114.554 0.072 0.000 2.812 48 T HA 0.458 4.807 4.350 -0.002 0.000 0.282 48 T C -0.451 174.307 174.700 0.098 0.000 0.990 48 T CA -0.349 61.805 62.100 0.090 0.000 0.960 48 T CB 1.618 70.525 68.868 0.065 0.000 0.948 48 T HN 0.578 nan 8.240 nan 0.000 0.438 49 L N 5.508 126.799 121.223 0.112 0.000 2.418 49 L HA 0.404 4.743 4.340 -0.002 0.000 0.274 49 L C 0.856 177.791 176.870 0.107 0.000 1.135 49 L CA 0.319 55.223 54.840 0.107 0.000 0.870 49 L CB -0.004 42.116 42.059 0.101 0.000 1.154 49 L HN 0.790 nan 8.230 nan 0.000 0.462 50 I N 0.514 121.154 120.570 0.117 0.000 4.288 50 I HA 0.480 4.649 4.170 -0.002 0.000 0.331 50 I C 0.366 176.542 176.117 0.099 0.000 1.322 50 I CA -0.313 61.043 61.300 0.093 0.000 1.149 50 I CB 0.241 38.278 38.000 0.061 0.000 1.112 50 I HN 0.470 nan 8.210 nan 0.000 0.403 51 R N 0.774 121.366 120.500 0.153 0.000 2.774 51 R HA 0.380 4.719 4.340 -0.002 0.000 0.272 51 R C 0.258 176.641 176.300 0.139 0.000 1.000 51 R CA -0.561 55.639 56.100 0.167 0.000 0.906 51 R CB 1.320 31.809 30.300 0.315 0.000 1.227 51 R HN 0.014 nan 8.270 nan 0.000 0.468 52 Q N 0.406 120.265 119.800 0.097 0.000 2.368 52 Q HA -0.161 4.178 4.340 -0.002 0.000 0.210 52 Q C -0.033 175.986 176.000 0.030 0.000 0.982 52 Q CA 1.917 57.753 55.803 0.056 0.000 0.884 52 Q CB -0.048 28.712 28.738 0.038 0.000 0.933 52 Q HN 0.608 nan 8.270 nan 0.000 0.460 53 N N -2.512 116.212 118.700 0.040 0.000 2.365 53 N HA 0.175 4.913 4.740 -0.002 0.000 0.257 53 N C -1.292 174.065 175.510 -0.255 0.000 1.287 53 N CA -0.449 52.535 53.050 -0.110 0.000 0.882 53 N CB 0.524 38.894 38.487 -0.194 0.000 1.250 53 N HN 0.001 nan 8.380 nan 0.000 0.507 54 W N 0.789 122.077 121.300 -0.019 0.000 3.274 54 W HA 0.548 5.207 4.660 -0.001 0.000 0.327 54 W C -1.151 175.357 176.519 -0.020 0.000 1.172 54 W CA -0.730 56.598 57.345 -0.029 0.000 1.217 54 W CB 1.878 31.313 29.460 -0.042 0.000 1.376 54 W HN -0.283 nan 8.180 nan 0.000 0.507 55 V N 4.548 124.610 119.914 0.246 0.000 2.680 55 V HA 0.491 4.610 4.120 -0.002 0.000 0.309 55 V C -0.274 175.903 176.094 0.137 0.000 1.052 55 V CA -1.130 61.254 62.300 0.140 0.000 0.908 55 V CB 1.940 33.800 31.823 0.061 0.000 1.001 55 V HN 0.598 nan 8.190 nan 0.000 0.431 56 M N 4.121 123.777 119.600 0.093 0.000 2.238 56 M HA 0.650 5.128 4.480 -0.002 0.000 0.350 56 M C -0.440 175.869 176.300 0.015 0.000 1.138 56 M CA 0.377 55.717 55.300 0.067 0.000 1.040 56 M CB 1.572 34.208 32.600 0.060 0.000 1.639 56 M HN 0.822 nan 8.290 nan 0.000 0.451 57 T N 2.573 117.110 114.554 -0.030 0.000 2.647 57 T HA 0.794 5.142 4.350 -0.002 0.000 0.295 57 T C -1.528 173.066 174.700 -0.178 0.000 1.126 57 T CA -0.411 61.628 62.100 -0.102 0.000 1.040 57 T CB 1.392 70.174 68.868 -0.144 0.000 1.472 57 T HN 0.826 nan 8.240 nan 0.000 0.500 58 A N 0.557 123.210 122.820 -0.279 0.000 2.327 58 A HA 0.708 5.027 4.320 -0.002 0.000 0.283 58 A C 1.510 178.769 177.584 -0.542 0.000 1.127 58 A CA 0.277 52.065 52.037 -0.415 0.000 0.810 58 A CB 0.219 18.883 19.000 -0.560 0.000 1.066 58 A HN 1.186 nan 8.150 nan 0.000 0.492 59 A N 1.385 123.794 122.820 -0.685 0.000 1.940 59 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 59 A C 1.774 178.885 177.584 -0.788 0.000 1.176 59 A CA 1.849 53.368 52.037 -0.863 0.000 0.631 59 A CB -1.017 17.062 19.000 -1.534 0.000 0.814 59 A HN 1.090 nan 8.150 nan 0.000 0.446 60 H N -2.037 116.606 119.070 -0.712 0.000 2.545 60 H HA -0.030 4.525 4.556 -0.002 0.000 0.282 60 H C 1.721 177.010 175.328 -0.065 0.000 1.020 60 H CA 1.258 57.199 56.048 -0.179 0.000 1.243 60 H CB -0.753 29.055 29.762 0.077 0.000 1.377 60 H HN 0.428 nan 8.280 nan 0.000 0.581 61 c N 1.264 119.561 118.600 -0.505 0.000 2.495 61 c HA 0.049 4.618 4.570 -0.002 0.000 0.275 61 c C 2.291 176.306 174.090 -0.126 0.000 1.392 61 c CA 0.659 56.816 56.329 -0.286 0.000 1.766 61 c CB -0.366 41.920 42.510 -0.373 0.000 1.933 61 c HN 0.676 nan 8.230 nan 0.000 0.519 62 V N -3.553 116.254 119.914 -0.179 0.000 3.166 62 V HA 0.304 4.423 4.120 -0.002 0.000 0.332 62 V C 0.914 177.052 176.094 0.072 0.000 1.434 62 V CA 0.416 62.653 62.300 -0.104 0.000 1.121 62 V CB -0.473 31.124 31.823 -0.376 0.000 1.062 62 V HN 0.121 nan 8.190 nan 0.000 0.489 63 D N 1.652 122.107 120.400 0.092 0.000 2.351 63 D HA -0.018 4.621 4.640 -0.002 0.000 0.216 63 D C 1.540 177.951 176.300 0.184 0.000 0.968 63 D CA 0.875 54.984 54.000 0.182 0.000 0.899 63 D CB 0.385 41.355 40.800 0.283 0.000 0.907 63 D HN 0.519 nan 8.370 nan 0.000 0.514 64 R N -0.321 120.284 120.500 0.174 0.000 3.091 64 R HA 0.298 4.637 4.340 -0.002 0.000 0.197 64 R C 0.637 177.008 176.300 0.119 0.000 1.554 64 R CA -0.405 55.771 56.100 0.128 0.000 0.895 64 R CB -0.010 30.338 30.300 0.081 0.000 2.235 64 R HN -0.083 nan 8.270 nan 0.000 0.512 65 E N 1.005 121.238 120.200 0.056 0.000 2.651 65 E HA 0.206 4.555 4.350 -0.002 0.000 0.208 65 E C -0.075 176.500 176.600 -0.042 0.000 0.997 65 E CA -0.322 56.097 56.400 0.031 0.000 1.020 65 E CB 0.231 29.940 29.700 0.015 0.000 1.052 65 E HN 0.093 nan 8.360 nan 0.000 0.465 66 L N 1.018 122.156 121.223 -0.141 0.000 2.466 66 L HA 0.206 4.545 4.340 -0.002 0.000 0.257 66 L C 0.722 177.322 176.870 -0.449 0.000 1.189 66 L CA 0.340 54.943 54.840 -0.394 0.000 0.813 66 L CB 0.541 42.136 42.059 -0.773 0.000 1.118 66 L HN -0.187 nan 8.230 nan 0.000 0.471 67 T N 2.279 116.613 114.554 -0.367 0.000 2.744 67 T HA 0.525 4.874 4.350 -0.002 0.000 0.291 67 T C -0.603 174.054 174.700 -0.072 0.000 0.957 67 T CA 0.001 62.028 62.100 -0.121 0.000 1.002 67 T CB -0.017 68.827 68.868 -0.040 0.000 0.919 67 T HN 0.097 nan 8.240 nan 0.000 0.468 68 F N 2.719 122.844 119.950 0.292 0.000 2.538 68 F HA 0.690 5.216 4.527 -0.001 0.000 0.325 68 F C 0.613 176.514 175.800 0.168 0.000 1.066 68 F CA -1.231 56.941 58.000 0.286 0.000 0.946 68 F CB 1.704 40.789 39.000 0.141 0.000 1.199 68 F HN 0.439 nan 8.300 nan 0.000 0.473 69 R N 0.335 120.967 120.500 0.219 0.000 2.771 69 R HA 0.900 5.239 4.340 -0.002 0.000 0.274 69 R C -2.358 173.906 176.300 -0.059 0.000 0.987 69 R CA -0.935 55.073 56.100 -0.154 0.000 0.908 69 R CB 1.768 31.582 30.300 -0.811 0.000 1.213 69 R HN 0.432 nan 8.270 nan 0.000 0.468 70 V N 2.227 122.091 119.914 -0.082 0.000 2.513 70 V HA 0.454 4.573 4.120 -0.002 0.000 0.299 70 V C -0.699 175.332 176.094 -0.106 0.000 1.035 70 V CA -0.721 61.545 62.300 -0.056 0.000 0.889 70 V CB 2.014 33.812 31.823 -0.041 0.000 0.988 70 V HN 0.590 nan 8.190 nan 0.000 0.440 71 V N 5.791 125.641 119.914 -0.108 0.000 2.409 71 V HA 0.525 4.644 4.120 -0.002 0.000 0.291 71 V C -0.088 175.929 176.094 -0.129 0.000 1.020 71 V CA -0.569 61.596 62.300 -0.227 0.000 0.848 71 V CB 1.729 33.391 31.823 -0.268 0.000 0.990 71 V HN 0.733 nan 8.190 nan 0.000 0.430 72 V N 1.776 121.603 119.914 -0.145 0.000 2.975 72 V HA 0.989 5.108 4.120 -0.002 0.000 0.318 72 V C 1.043 177.118 176.094 -0.033 0.000 1.077 72 V CA 0.084 62.370 62.300 -0.023 0.000 1.000 72 V CB 1.183 33.005 31.823 -0.001 0.000 1.066 72 V HN 1.535 nan 8.190 nan 0.000 0.452 73 G N 1.010 109.860 108.800 0.082 0.000 2.203 73 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.263 73 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.263 73 G C -0.017 174.922 174.900 0.064 0.000 1.012 73 G CA 0.788 45.948 45.100 0.100 0.000 0.749 73 G HN 1.460 nan 8.290 nan 0.000 0.512 74 E N -0.985 119.302 120.200 0.144 0.000 2.249 74 E HA 0.654 5.003 4.350 -0.002 0.000 0.280 74 E C 0.762 177.645 176.600 0.471 0.000 1.016 74 E CA -0.662 55.838 56.400 0.168 0.000 0.830 74 E CB 0.806 30.512 29.700 0.008 0.000 1.081 74 E HN 0.406 nan 8.360 nan 0.000 0.395 75 H N 2.898 122.138 119.070 0.284 0.000 2.258 75 H HA 0.342 4.897 4.556 -0.002 0.000 0.250 75 H C -0.466 175.127 175.328 0.443 0.000 0.908 75 H CA 0.030 56.306 56.048 0.381 0.000 1.096 75 H CB 0.539 30.412 29.762 0.184 0.000 1.422 75 H HN 0.403 nan 8.280 nan 0.000 0.469 76 N N 1.237 120.063 118.700 0.209 0.000 2.446 76 N HA 0.105 4.844 4.740 -0.002 0.000 0.265 76 N C 0.549 176.053 175.510 -0.010 0.000 0.975 76 N CA -0.083 53.024 53.050 0.095 0.000 0.928 76 N CB 1.278 39.834 38.487 0.114 0.000 1.160 76 N HN 0.378 nan 8.380 nan 0.000 0.495 77 L N 2.951 124.094 121.223 -0.132 0.000 2.275 77 L HA -0.063 4.276 4.340 -0.002 0.000 0.215 77 L C 0.561 177.382 176.870 -0.083 0.000 1.119 77 L CA 1.044 55.743 54.840 -0.235 0.000 0.790 77 L CB -0.083 41.761 42.059 -0.358 0.000 0.919 77 L HN 0.491 nan 8.230 nan 0.000 0.443 78 N N -1.232 117.450 118.700 -0.031 0.000 2.214 78 N HA 0.127 4.866 4.740 -0.002 0.000 0.214 78 N C -0.448 175.071 175.510 0.016 0.000 1.132 78 N CA 0.013 53.062 53.050 -0.002 0.000 0.856 78 N CB 0.641 39.131 38.487 0.006 0.000 1.020 78 N HN 0.267 nan 8.380 nan 0.000 0.509 79 Q N -0.138 119.678 119.800 0.026 0.000 2.418 79 Q HA 0.255 4.594 4.340 -0.002 0.000 0.282 79 Q C -1.455 174.573 176.000 0.046 0.000 1.044 79 Q CA -0.906 54.919 55.803 0.037 0.000 0.813 79 Q CB 1.792 30.558 28.738 0.047 0.000 1.428 79 Q HN 0.028 nan 8.270 nan 0.000 0.402 80 N N 1.575 120.300 118.700 0.041 0.000 2.416 80 N HA -0.008 4.731 4.740 -0.002 0.000 0.265 80 N C -0.278 175.250 175.510 0.031 0.000 1.195 80 N CA 0.607 53.685 53.050 0.045 0.000 0.943 80 N CB 0.630 39.137 38.487 0.034 0.000 1.115 80 N HN 0.519 nan 8.380 nan 0.000 0.481 81 D N 2.704 123.118 120.400 0.024 0.000 2.333 81 D HA 0.071 4.710 4.640 -0.002 0.000 0.208 81 D C 0.968 177.223 176.300 -0.074 0.000 0.984 81 D CA 0.803 54.795 54.000 -0.013 0.000 0.873 81 D CB 0.101 40.895 40.800 -0.011 0.000 0.935 81 D HN 0.816 nan 8.370 nan 0.000 0.521 82 G N 1.231 109.999 108.800 -0.052 0.000 2.148 82 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.254 82 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.254 82 G C 1.017 175.835 174.900 -0.136 0.000 0.981 82 G CA 1.220 46.279 45.100 -0.067 0.000 0.670 82 G HN 0.437 nan 8.290 nan 0.000 0.528 83 T N -2.969 111.470 114.554 -0.191 0.000 3.041 83 T HA 0.446 4.795 4.350 -0.002 0.000 0.276 83 T C 0.407 175.011 174.700 -0.160 0.000 0.948 83 T CA 0.599 62.530 62.100 -0.281 0.000 0.885 83 T CB 0.841 69.284 68.868 -0.708 0.000 1.175 83 T HN 0.316 nan 8.240 nan 0.000 0.529 84 E N 2.006 122.119 120.200 -0.146 0.000 2.383 84 E HA 0.503 4.852 4.350 -0.002 0.000 0.264 84 E C -0.315 176.100 176.600 -0.307 0.000 1.050 84 E CA -0.031 56.206 56.400 -0.272 0.000 0.896 84 E CB 0.553 29.982 29.700 -0.451 0.000 0.982 84 E HN 0.453 nan 8.360 nan 0.000 0.424 85 Q N 1.357 120.917 119.800 -0.400 0.000 2.337 85 Q HA 0.406 4.745 4.340 -0.002 0.000 0.270 85 Q C -1.303 174.403 176.000 -0.489 0.000 1.043 85 Q CA -0.741 54.899 55.803 -0.272 0.000 0.794 85 Q CB 1.555 30.225 28.738 -0.113 0.000 1.281 85 Q HN 0.492 nan 8.270 nan 0.000 0.446 86 Y N 0.457 120.703 120.300 -0.089 0.000 2.352 86 Y HA 0.646 5.195 4.550 -0.001 0.000 0.339 86 Y C -0.211 175.604 175.900 -0.142 0.000 0.992 86 Y CA -0.866 57.144 58.100 -0.150 0.000 1.100 86 Y CB 1.545 39.881 38.460 -0.207 0.000 1.192 86 Y HN 0.258 nan 8.280 nan 0.000 0.458 87 V N 1.782 121.671 119.914 -0.041 0.000 2.851 87 V HA 0.646 4.765 4.120 -0.002 0.000 0.307 87 V C 0.222 176.270 176.094 -0.076 0.000 1.129 87 V CA -1.191 61.078 62.300 -0.052 0.000 0.932 87 V CB 1.959 33.750 31.823 -0.054 0.000 1.024 87 V HN 0.970 nan 8.190 nan 0.000 0.426 88 G N 1.574 110.342 108.800 -0.054 0.000 2.572 88 G HA2 0.486 4.445 3.960 -0.002 0.000 0.261 88 G HA3 0.486 4.445 3.960 -0.002 0.000 0.261 88 G C -0.600 174.290 174.900 -0.017 0.000 1.197 88 G CA -0.352 44.733 45.100 -0.024 0.000 0.870 88 G HN 0.638 nan 8.290 nan 0.000 0.548 89 V N 1.274 121.208 119.914 0.033 0.000 2.333 89 V HA 0.159 4.278 4.120 -0.002 0.000 0.274 89 V C 1.168 177.268 176.094 0.011 0.000 1.028 89 V CA -0.240 62.066 62.300 0.011 0.000 0.851 89 V CB 0.979 32.844 31.823 0.071 0.000 1.000 89 V HN 1.013 nan 8.190 nan 0.000 0.456 90 Q N 4.905 124.671 119.800 -0.057 0.000 2.163 90 Q HA 0.098 4.437 4.340 -0.002 0.000 0.198 90 Q C 0.761 176.739 176.000 -0.036 0.000 0.954 90 Q CA 1.047 56.821 55.803 -0.048 0.000 0.851 90 Q CB 0.511 29.195 28.738 -0.091 0.000 0.928 90 Q HN 0.629 nan 8.270 nan 0.000 0.459 91 K N 0.263 120.621 120.400 -0.070 0.000 2.523 91 K HA 0.467 4.786 4.320 -0.002 0.000 0.257 91 K C -1.781 174.822 176.600 0.004 0.000 0.932 91 K CA -0.623 55.650 56.287 -0.023 0.000 0.812 91 K CB 1.741 34.217 32.500 -0.041 0.000 1.326 91 K HN 0.142 nan 8.250 nan 0.000 0.433 92 I N 3.334 123.940 120.570 0.061 0.000 2.436 92 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 92 I C -0.785 175.411 176.117 0.132 0.000 1.010 92 I CA -1.180 60.169 61.300 0.082 0.000 1.098 92 I CB 2.119 40.151 38.000 0.054 0.000 1.266 92 I HN 0.195 nan 8.210 nan 0.000 0.434 93 V N 7.134 127.162 119.914 0.189 0.000 2.326 93 V HA 0.320 4.439 4.120 -0.002 0.000 0.281 93 V C 0.147 176.409 176.094 0.280 0.000 1.015 93 V CA -0.639 61.793 62.300 0.220 0.000 0.823 93 V CB 1.447 33.394 31.823 0.206 0.000 1.009 93 V HN 0.404 nan 8.190 nan 0.000 0.436 94 V N 3.602 123.645 119.914 0.214 0.000 2.743 94 V HA 0.291 4.410 4.120 -0.002 0.000 0.301 94 V C 0.605 176.817 176.094 0.197 0.000 1.057 94 V CA -0.762 61.633 62.300 0.158 0.000 1.006 94 V CB 1.344 33.229 31.823 0.103 0.000 1.024 94 V HN 0.816 nan 8.190 nan 0.000 0.473 95 H N 5.550 124.580 119.070 -0.068 0.000 3.070 95 H HA 0.034 4.589 4.556 -0.002 0.000 0.313 95 H C -1.763 173.576 175.328 0.018 0.000 0.997 95 H CA -1.126 54.749 56.048 -0.287 0.000 1.438 95 H CB 1.564 31.009 29.762 -0.528 0.000 1.455 95 H HN 0.365 nan 8.280 nan 0.000 0.575 96 P HA -0.165 nan 4.420 nan 0.000 0.219 96 P C 0.692 178.177 177.300 0.308 0.000 1.146 96 P CA 1.179 64.324 63.100 0.075 0.000 0.808 96 P CB 0.048 31.715 31.700 -0.055 0.000 0.779 97 Y N -2.656 117.755 120.300 0.185 0.000 2.490 97 Y HA 0.068 4.616 4.550 -0.002 0.000 0.281 97 Y C 1.022 176.847 175.900 -0.125 0.000 1.174 97 Y CA -1.359 56.595 58.100 -0.243 0.000 1.295 97 Y CB -1.022 36.771 38.460 -1.111 0.000 1.062 97 Y HN 0.102 nan 8.280 nan 0.000 0.522 98 W N 2.877 124.246 121.300 0.115 0.000 2.264 98 W HA 0.054 4.713 4.660 -0.002 0.000 0.331 98 W C -0.489 176.066 176.519 0.060 0.000 1.364 98 W CA 0.135 57.548 57.345 0.114 0.000 1.253 98 W CB 0.547 30.073 29.460 0.109 0.000 1.215 98 W HN 0.042 nan 8.180 nan 0.000 0.561 99 N N 4.199 122.384 118.700 -0.859 0.000 2.524 99 N HA 0.133 4.872 4.740 -0.002 0.000 0.261 99 N C 0.560 175.261 175.510 -1.348 0.000 0.998 99 N CA -0.254 52.296 53.050 -0.832 0.000 0.915 99 N CB 1.366 39.585 38.487 -0.446 0.000 1.187 99 N HN 0.355 nan 8.380 nan 0.000 0.507 100 T N 1.006 114.915 114.554 -1.075 0.000 2.849 100 T HA -0.097 4.252 4.350 -0.002 0.000 0.270 100 T C 0.469 174.944 174.700 -0.375 0.000 1.066 100 T CA 1.142 62.880 62.100 -0.604 0.000 1.130 100 T CB 0.051 68.866 68.868 -0.088 0.000 0.864 100 T HN 0.476 nan 8.240 nan 0.000 0.481 101 D N 0.738 120.931 120.400 -0.346 0.000 2.340 101 D HA 0.059 4.697 4.640 -0.002 0.000 0.220 101 D C 0.282 176.440 176.300 -0.237 0.000 1.039 101 D CA 0.514 54.381 54.000 -0.222 0.000 0.866 101 D CB 0.175 40.875 40.800 -0.167 0.000 0.913 101 D HN 0.294 nan 8.370 nan 0.000 0.523 102 D N 0.236 120.432 120.400 -0.339 0.000 2.586 102 D HA -0.017 4.621 4.640 -0.002 0.000 0.254 102 D C 0.874 176.991 176.300 -0.305 0.000 1.248 102 D CA -0.339 53.499 54.000 -0.270 0.000 0.843 102 D CB 0.597 41.272 40.800 -0.209 0.000 1.332 102 D HN -0.220 nan 8.370 nan 0.000 0.523 103 V N 2.600 122.360 119.914 -0.256 0.000 2.720 103 V HA -0.083 4.036 4.120 -0.002 0.000 0.256 103 V C 1.930 177.979 176.094 -0.077 0.000 1.082 103 V CA 2.429 64.691 62.300 -0.063 0.000 1.101 103 V CB -0.253 31.579 31.823 0.016 0.000 0.693 103 V HN 0.511 nan 8.190 nan 0.000 0.479 104 A N -0.462 122.215 122.820 -0.238 0.000 2.168 104 A HA 0.232 4.551 4.320 -0.002 0.000 0.215 104 A C 2.259 179.823 177.584 -0.034 0.000 1.152 104 A CA 1.345 53.263 52.037 -0.199 0.000 0.716 104 A CB -0.584 18.273 19.000 -0.238 0.000 0.794 104 A HN 0.843 nan 8.150 nan 0.000 0.465 105 A N -1.319 121.486 122.820 -0.025 0.000 2.119 105 A HA 0.449 4.768 4.320 -0.002 0.000 0.216 105 A C 1.571 179.200 177.584 0.075 0.000 1.152 105 A CA 1.465 53.520 52.037 0.029 0.000 0.708 105 A CB -0.755 18.254 19.000 0.015 0.000 0.805 105 A HN 2.001 nan 8.150 nan 0.000 0.460 106 G N -2.423 106.444 108.800 0.111 0.000 2.472 106 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.205 106 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.205 106 G C 0.127 175.145 174.900 0.196 0.000 1.270 106 G CA -0.106 45.018 45.100 0.040 0.000 0.974 106 G HN 1.035 nan 8.290 nan 0.000 0.542 107 Y N -1.124 119.249 120.300 0.122 0.000 4.079 107 Y HA -0.160 4.388 4.550 -0.002 0.000 0.223 107 Y C 0.923 176.796 175.900 -0.045 0.000 1.155 107 Y CA 1.162 59.210 58.100 -0.086 0.000 1.805 107 Y CB -1.572 36.856 38.460 -0.053 0.000 1.571 107 Y HN 0.737 nan 8.280 nan 0.000 0.654 108 D N 1.647 122.055 120.400 0.014 0.000 2.551 108 D HA 0.458 5.096 4.640 -0.002 0.000 0.223 108 D C -0.049 176.013 176.300 -0.397 0.000 1.144 108 D CA 0.355 54.206 54.000 -0.248 0.000 1.025 108 D CB -0.350 40.441 40.800 -0.014 0.000 1.085 108 D HN 0.469 nan 8.370 nan 0.000 0.506 109 I N 0.712 121.003 120.570 -0.464 0.000 2.842 109 I HA 0.641 4.810 4.170 -0.002 0.000 0.297 109 I C -1.971 173.992 176.117 -0.257 0.000 1.380 109 I CA -0.572 60.499 61.300 -0.383 0.000 1.018 109 I CB 1.776 39.447 38.000 -0.547 0.000 1.311 109 I HN 0.233 nan 8.210 nan 0.000 0.439 110 A N 6.986 129.767 122.820 -0.066 0.000 2.594 110 A HA 0.803 5.122 4.320 -0.002 0.000 0.295 110 A C -2.155 175.544 177.584 0.191 0.000 1.071 110 A CA -0.572 51.529 52.037 0.106 0.000 0.685 110 A CB 1.869 20.825 19.000 -0.074 0.000 1.285 110 A HN 0.608 nan 8.150 nan 0.000 0.405 111 L N 1.532 122.915 121.223 0.267 0.000 2.346 111 L HA 0.565 4.903 4.340 -0.002 0.000 0.276 111 L C -1.087 175.974 176.870 0.317 0.000 1.006 111 L CA -0.579 54.409 54.840 0.246 0.000 0.817 111 L CB 1.675 43.772 42.059 0.064 0.000 1.272 111 L HN 0.615 nan 8.230 nan 0.000 0.421 112 L N 3.753 125.142 121.223 0.277 0.000 2.305 112 L HA 0.537 4.876 4.340 -0.002 0.000 0.284 112 L C -0.036 176.790 176.870 -0.075 0.000 1.013 112 L CA -0.534 54.356 54.840 0.083 0.000 0.819 112 L CB 1.775 43.816 42.059 -0.030 0.000 1.227 112 L HN 0.566 nan 8.230 nan 0.000 0.417 113 R N 4.115 124.348 120.500 -0.445 0.000 2.202 113 R HA 0.480 4.819 4.340 -0.002 0.000 0.334 113 R C -0.709 175.291 176.300 -0.501 0.000 1.036 113 R CA -0.560 54.913 56.100 -1.045 0.000 0.878 113 R CB 0.664 30.218 30.300 -1.244 0.000 1.067 113 R HN 0.611 nan 8.270 nan 0.000 0.457 114 L N 3.767 124.734 121.223 -0.426 0.000 2.417 114 L HA 0.181 4.520 4.340 -0.002 0.000 0.268 114 L C 1.648 178.397 176.870 -0.201 0.000 1.158 114 L CA -0.284 54.418 54.840 -0.230 0.000 0.819 114 L CB 1.088 43.048 42.059 -0.164 0.000 1.112 114 L HN 0.781 nan 8.230 nan 0.000 0.458 115 A N 2.268 125.014 122.820 -0.123 0.000 1.972 115 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 115 A C 0.778 178.312 177.584 -0.083 0.000 1.169 115 A CA 1.355 53.338 52.037 -0.091 0.000 0.635 115 A CB -0.144 18.827 19.000 -0.048 0.000 0.810 115 A HN 0.791 nan 8.150 nan 0.000 0.446 116 Q N -1.644 118.109 119.800 -0.078 0.000 2.456 116 Q HA 0.564 4.903 4.340 -0.002 0.000 0.283 116 Q C -0.751 175.210 176.000 -0.065 0.000 1.084 116 Q CA -0.361 55.406 55.803 -0.060 0.000 0.801 116 Q CB 1.923 30.640 28.738 -0.035 0.000 1.434 116 Q HN 0.160 nan 8.270 nan 0.000 0.419 117 S N 0.440 116.111 115.700 -0.049 0.000 2.549 117 S HA 0.402 4.871 4.470 -0.002 0.000 0.279 117 S C 0.007 174.595 174.600 -0.020 0.000 1.321 117 S CA -0.699 57.480 58.200 -0.034 0.000 1.054 117 S CB 0.323 63.514 63.200 -0.016 0.000 0.899 117 S HN 0.438 nan 8.310 nan 0.000 0.497 118 V N 1.902 121.809 119.914 -0.013 0.000 3.036 118 V HA 0.590 4.709 4.120 -0.002 0.000 0.308 118 V C 0.338 176.436 176.094 0.007 0.000 1.070 118 V CA -0.638 61.658 62.300 -0.006 0.000 1.056 118 V CB 0.891 32.710 31.823 -0.007 0.000 1.084 118 V HN 0.684 nan 8.190 nan 0.000 0.471 119 T N 3.920 118.481 114.554 0.011 0.000 2.799 119 T HA 0.598 4.947 4.350 -0.002 0.000 0.286 119 T C -0.124 174.593 174.700 0.028 0.000 0.973 119 T CA -0.231 61.880 62.100 0.018 0.000 1.035 119 T CB 0.711 69.591 68.868 0.019 0.000 0.932 119 T HN 0.588 nan 8.240 nan 0.000 0.469 120 L N 4.489 125.728 121.223 0.025 0.000 2.375 120 L HA 0.579 4.918 4.340 -0.002 0.000 0.271 120 L C 0.516 177.398 176.870 0.020 0.000 1.107 120 L CA -0.647 54.209 54.840 0.026 0.000 0.806 120 L CB 0.523 42.594 42.059 0.020 0.000 1.146 120 L HN 0.793 nan 8.230 nan 0.000 0.447 121 N N -1.446 117.261 118.700 0.013 0.000 3.517 121 N HA 0.098 4.837 4.740 -0.002 0.000 0.329 121 N C 0.069 175.510 175.510 -0.116 0.000 1.569 121 N CA -0.241 52.798 53.050 -0.018 0.000 0.852 121 N CB 0.241 38.759 38.487 0.050 0.000 1.955 121 N HN 0.302 nan 8.380 nan 0.000 0.555 122 S N -1.900 113.620 115.700 -0.301 0.000 2.515 122 S HA -0.026 4.443 4.470 -0.002 0.000 0.231 122 S C 0.608 174.872 174.600 -0.560 0.000 0.987 122 S CA 0.689 58.598 58.200 -0.485 0.000 0.936 122 S CB -0.798 62.024 63.200 -0.631 0.000 0.766 122 S HN 0.538 nan 8.310 nan 0.000 0.528 123 Y N 0.948 121.243 120.300 -0.008 0.000 2.478 123 Y HA 0.461 5.009 4.550 -0.002 0.000 0.261 123 Y C 0.409 176.328 175.900 0.031 0.000 1.127 123 Y CA -0.594 57.512 58.100 0.009 0.000 1.288 123 Y CB 0.392 38.858 38.460 0.011 0.000 1.084 123 Y HN 0.079 nan 8.280 nan 0.000 0.530 124 V N 2.063 122.044 119.914 0.112 0.000 2.419 124 V HA 0.416 4.535 4.120 -0.002 0.000 0.287 124 V C -0.645 175.481 176.094 0.054 0.000 1.017 124 V CA -0.761 61.595 62.300 0.094 0.000 0.844 124 V CB 1.279 33.154 31.823 0.087 0.000 1.011 124 V HN 0.003 nan 8.190 nan 0.000 0.429 125 Q N 3.062 122.900 119.800 0.064 0.000 2.501 125 Q HA 0.618 4.957 4.340 -0.002 0.000 0.288 125 Q C -0.982 175.063 176.000 0.076 0.000 1.051 125 Q CA -0.816 55.018 55.803 0.052 0.000 0.788 125 Q CB 3.282 32.038 28.738 0.031 0.000 1.469 125 Q HN 0.581 nan 8.270 nan 0.000 0.416 126 L N 0.760 122.024 121.223 0.069 0.000 2.397 126 L HA 0.407 4.746 4.340 -0.002 0.000 0.271 126 L C 0.998 177.927 176.870 0.099 0.000 1.148 126 L CA -0.428 54.460 54.840 0.081 0.000 0.825 126 L CB 0.372 42.471 42.059 0.066 0.000 1.117 126 L HN 0.646 nan 8.230 nan 0.000 0.456 127 G N 1.833 110.703 108.800 0.116 0.000 2.403 127 G HA2 0.399 4.358 3.960 -0.002 0.000 0.259 127 G HA3 0.399 4.358 3.960 -0.002 0.000 0.259 127 G C -0.108 174.860 174.900 0.114 0.000 1.244 127 G CA -0.447 44.740 45.100 0.145 0.000 0.849 127 G HN 0.533 nan 8.290 nan 0.000 0.532 128 V N 1.782 121.774 119.914 0.131 0.000 2.498 128 V HA 0.592 4.711 4.120 -0.002 0.000 0.279 128 V C 0.255 176.393 176.094 0.073 0.000 1.048 128 V CA -0.934 61.422 62.300 0.094 0.000 0.967 128 V CB 0.795 32.679 31.823 0.101 0.000 0.988 128 V HN 0.504 nan 8.190 nan 0.000 0.473 129 L N 6.435 127.676 121.223 0.029 0.000 2.343 129 L HA 0.564 4.903 4.340 -0.002 0.000 0.275 129 L C -1.727 175.107 176.870 -0.060 0.000 1.056 129 L CA -1.783 53.046 54.840 -0.018 0.000 0.804 129 L CB 1.792 43.842 42.059 -0.016 0.000 1.203 129 L HN 0.561 nan 8.230 nan 0.000 0.440 130 P HA 0.126 nan 4.420 nan 0.000 0.274 130 P C -0.835 176.403 177.300 -0.105 0.000 1.256 130 P CA -0.662 62.313 63.100 -0.208 0.000 0.795 130 P CB 0.720 32.045 31.700 -0.624 0.000 1.038 131 R N 0.452 120.918 120.500 -0.056 0.000 2.594 131 R HA 0.405 4.744 4.340 -0.002 0.000 0.272 131 R C -0.005 176.272 176.300 -0.039 0.000 1.074 131 R CA -0.462 55.619 56.100 -0.031 0.000 1.105 131 R CB 0.140 30.434 30.300 -0.010 0.000 1.008 131 R HN 0.599 nan 8.270 nan 0.000 0.472 132 A N 2.252 125.054 122.820 -0.029 0.000 2.565 132 A HA 0.300 4.619 4.320 -0.002 0.000 0.237 132 A C 1.264 178.830 177.584 -0.029 0.000 1.053 132 A CA 0.833 52.853 52.037 -0.029 0.000 0.755 132 A CB -0.381 18.607 19.000 -0.021 0.000 0.980 132 A HN 1.142 nan 8.150 nan 0.000 0.506 133 G N 1.883 110.661 108.800 -0.038 0.000 2.199 133 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.254 133 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.254 133 G C 0.476 175.367 174.900 -0.016 0.000 0.982 133 G CA 0.530 45.609 45.100 -0.035 0.000 0.632 133 G HN 1.286 nan 8.290 nan 0.000 0.529 134 T N 2.393 116.946 114.554 -0.002 0.000 2.853 134 T HA 0.483 4.832 4.350 -0.002 0.000 0.298 134 T C 0.367 175.107 174.700 0.067 0.000 0.978 134 T CA 0.396 62.520 62.100 0.041 0.000 1.152 134 T CB 1.013 69.931 68.868 0.082 0.000 0.914 134 T HN 0.250 nan 8.240 nan 0.000 0.539 135 I N 4.498 125.099 120.570 0.053 0.000 2.418 135 I HA 0.326 4.495 4.170 -0.002 0.000 0.287 135 I C 0.224 176.363 176.117 0.037 0.000 1.008 135 I CA -0.740 60.588 61.300 0.045 0.000 1.104 135 I CB 1.469 39.477 38.000 0.012 0.000 1.264 135 I HN 0.489 nan 8.210 nan 0.000 0.438 136 L N 4.608 125.845 121.223 0.023 0.000 2.417 136 L HA 0.411 4.750 4.340 -0.002 0.000 0.268 136 L C 1.051 177.907 176.870 -0.023 0.000 1.158 136 L CA -0.393 54.430 54.840 -0.028 0.000 0.819 136 L CB 0.907 42.902 42.059 -0.107 0.000 1.112 136 L HN 0.688 nan 8.230 nan 0.000 0.458 137 A N 2.659 125.463 122.820 -0.027 0.000 2.466 137 A HA 0.040 4.359 4.320 -0.002 0.000 0.238 137 A C 0.201 177.769 177.584 -0.027 0.000 1.074 137 A CA -0.253 51.773 52.037 -0.019 0.000 0.774 137 A CB -0.071 18.919 19.000 -0.016 0.000 1.015 137 A HN 0.822 nan 8.150 nan 0.000 0.498 138 N N 0.489 119.176 118.700 -0.022 0.000 2.329 138 N HA -0.067 4.671 4.740 -0.002 0.000 0.237 138 N C 0.561 176.053 175.510 -0.030 0.000 1.258 138 N CA 1.429 54.461 53.050 -0.030 0.000 0.866 138 N CB -0.008 38.460 38.487 -0.030 0.000 1.102 138 N HN 0.772 nan 8.380 nan 0.000 0.440 139 N N -0.072 118.605 118.700 -0.038 0.000 2.725 139 N HA -0.220 4.518 4.740 -0.002 0.000 0.249 139 N C -1.333 174.157 175.510 -0.034 0.000 1.103 139 N CA 0.954 53.984 53.050 -0.033 0.000 0.707 139 N CB -1.197 37.287 38.487 -0.004 0.000 1.043 139 N HN 0.439 nan 8.380 nan 0.000 0.553 140 S N 0.998 116.661 115.700 -0.061 0.000 2.564 140 S HA 0.278 4.747 4.470 -0.002 0.000 0.278 140 S C -2.220 172.338 174.600 -0.071 0.000 1.333 140 S CA -0.690 57.473 58.200 -0.061 0.000 1.048 140 S CB 1.045 64.185 63.200 -0.099 0.000 0.900 140 S HN 0.195 nan 8.310 nan 0.000 0.505 141 P HA 0.301 nan 4.420 nan 0.000 0.276 141 P C -0.959 176.389 177.300 0.080 0.000 1.253 141 P CA -0.172 62.999 63.100 0.118 0.000 0.766 141 P CB -0.040 31.820 31.700 0.267 0.000 0.845 142 c N 3.699 122.244 118.600 -0.092 0.000 3.171 142 c HA 0.581 5.150 4.570 -0.002 0.000 0.308 142 c C -0.909 173.083 174.090 -0.163 0.000 1.334 142 c CA -0.479 55.844 56.329 -0.010 0.000 1.473 142 c CB 1.529 43.935 42.510 -0.174 0.000 1.866 142 c HN 0.505 nan 8.230 nan 0.000 0.465 143 Y N 0.631 120.945 120.300 0.023 0.000 2.442 143 Y HA 0.649 5.198 4.550 -0.002 0.000 0.344 143 Y C -0.048 175.736 175.900 -0.194 0.000 0.976 143 Y CA -0.504 57.558 58.100 -0.063 0.000 1.040 143 Y CB 1.429 39.817 38.460 -0.121 0.000 1.228 143 Y HN 0.667 nan 8.280 nan 0.000 0.451 144 I N 3.723 124.273 120.570 -0.034 0.000 2.428 144 I HA 0.547 4.716 4.170 -0.002 0.000 0.296 144 I C -0.478 175.564 176.117 -0.125 0.000 0.985 144 I CA -0.084 61.182 61.300 -0.058 0.000 1.260 144 I CB 0.912 38.962 38.000 0.082 0.000 1.389 144 I HN 0.774 nan 8.210 nan 0.000 0.484 145 T N 2.803 117.237 114.554 -0.201 0.000 2.907 145 T HA 0.941 5.290 4.350 -0.002 0.000 0.292 145 T C -0.356 174.214 174.700 -0.217 0.000 1.043 145 T CA -0.514 61.407 62.100 -0.297 0.000 1.003 145 T CB 1.859 70.416 68.868 -0.517 0.000 1.084 145 T HN 1.083 nan 8.240 nan 0.000 0.483 146 G N -0.082 108.528 108.800 -0.317 0.000 2.321 146 G HA2 0.345 4.304 3.960 -0.002 0.000 0.298 146 G HA3 0.345 4.304 3.960 -0.002 0.000 0.298 146 G C -1.061 173.636 174.900 -0.338 0.000 1.385 146 G CA -0.844 44.099 45.100 -0.260 0.000 0.856 146 G HN 0.671 nan 8.290 nan 0.000 0.584 147 W N 0.975 122.223 121.300 -0.088 0.000 3.132 147 W HA 0.352 5.011 4.660 -0.001 0.000 0.364 147 W C 1.285 177.737 176.519 -0.112 0.000 1.129 147 W CA -0.042 57.187 57.345 -0.194 0.000 1.815 147 W CB 0.762 29.922 29.460 -0.501 0.000 1.099 147 W HN 0.852 nan 8.180 nan 0.000 0.605 148 G N 1.294 110.203 108.800 0.183 0.000 2.750 148 G HA2 0.200 4.159 3.960 -0.002 0.000 0.250 148 G HA3 0.200 4.159 3.960 -0.002 0.000 0.250 148 G C 0.230 175.204 174.900 0.122 0.000 1.230 148 G CA -0.595 44.612 45.100 0.178 0.000 0.883 148 G HN -0.041 nan 8.290 nan 0.000 0.573 149 L N -0.252 121.041 121.223 0.117 0.000 2.573 149 L HA 0.005 4.344 4.340 -0.002 0.000 0.290 149 L C 2.039 178.951 176.870 0.070 0.000 1.247 149 L CA 0.559 55.453 54.840 0.090 0.000 0.876 149 L CB 0.203 42.312 42.059 0.083 0.000 1.123 149 L HN 0.792 nan 8.230 nan 0.000 0.505 150 T N -0.869 113.722 114.554 0.061 0.000 3.081 150 T HA 0.179 4.528 4.350 -0.002 0.000 0.250 150 T C 0.770 175.497 174.700 0.045 0.000 1.100 150 T CA 0.061 62.190 62.100 0.049 0.000 1.038 150 T CB 0.240 69.135 68.868 0.045 0.000 0.962 150 T HN 0.581 nan 8.240 nan 0.000 0.516 151 R N 0.026 120.554 120.500 0.046 0.000 2.739 151 R HA 0.452 4.791 4.340 -0.002 0.000 0.271 151 R C -1.124 175.203 176.300 0.044 0.000 1.010 151 R CA -0.713 55.411 56.100 0.041 0.000 0.897 151 R CB 1.598 31.919 30.300 0.035 0.000 1.236 151 R HN 0.043 nan 8.270 nan 0.000 0.466 152 T N 2.716 117.293 114.554 0.038 0.000 2.928 152 T HA 0.017 4.366 4.350 -0.002 0.000 0.305 152 T C 0.479 175.202 174.700 0.039 0.000 1.035 152 T CA 0.327 62.451 62.100 0.040 0.000 1.145 152 T CB 0.020 68.907 68.868 0.031 0.000 0.963 152 T HN 0.620 nan 8.240 nan 0.000 0.545 153 N N 0.559 119.286 118.700 0.044 0.000 2.741 153 N HA -0.148 4.591 4.740 -0.002 0.000 0.251 153 N C 0.563 176.099 175.510 0.043 0.000 1.112 153 N CA 1.132 54.207 53.050 0.042 0.000 0.750 153 N CB -1.240 37.267 38.487 0.033 0.000 1.119 153 N HN 0.810 nan 8.380 nan 0.000 0.561 154 G N -0.178 108.651 108.800 0.048 0.000 2.945 154 G HA2 0.533 4.492 3.960 -0.002 0.000 0.156 154 G HA3 0.533 4.492 3.960 -0.002 0.000 0.156 154 G C -0.025 174.909 174.900 0.057 0.000 1.375 154 G CA -0.011 45.118 45.100 0.048 0.000 1.039 154 G HN 0.323 nan 8.290 nan 0.000 0.586 155 Q N -1.016 118.819 119.800 0.059 0.000 2.433 155 Q HA 0.642 4.981 4.340 -0.002 0.000 0.279 155 Q C -0.758 175.289 176.000 0.078 0.000 1.105 155 Q CA -0.909 54.934 55.803 0.067 0.000 0.815 155 Q CB 1.991 30.762 28.738 0.056 0.000 1.403 155 Q HN 0.354 nan 8.270 nan 0.000 0.435 156 L N 1.368 122.646 121.223 0.092 0.000 2.499 156 L HA 0.263 4.601 4.340 -0.002 0.000 0.281 156 L C 0.415 177.339 176.870 0.091 0.000 1.234 156 L CA -0.153 54.750 54.840 0.105 0.000 0.839 156 L CB 0.287 42.411 42.059 0.110 0.000 1.104 156 L HN 0.869 nan 8.230 nan 0.000 0.500 157 A N 2.189 125.073 122.820 0.108 0.000 2.351 157 A HA 0.204 4.523 4.320 -0.002 0.000 0.257 157 A C 0.711 178.382 177.584 0.145 0.000 1.087 157 A CA -0.241 51.858 52.037 0.104 0.000 0.798 157 A CB 0.705 19.752 19.000 0.078 0.000 1.033 157 A HN 0.900 nan 8.150 nan 0.000 0.488 158 Q N -0.337 119.529 119.800 0.109 0.000 2.163 158 Q HA 0.005 4.344 4.340 -0.002 0.000 0.198 158 Q C 0.563 176.663 176.000 0.167 0.000 0.954 158 Q CA 1.414 57.277 55.803 0.100 0.000 0.851 158 Q CB 0.027 28.800 28.738 0.059 0.000 0.928 158 Q HN 0.932 nan 8.270 nan 0.000 0.459 159 T N -1.621 112.998 114.554 0.108 0.000 2.918 159 T HA 0.441 4.790 4.350 -0.002 0.000 0.286 159 T C -0.265 174.314 174.700 -0.203 0.000 1.026 159 T CA -0.953 61.113 62.100 -0.057 0.000 1.031 159 T CB 1.532 70.297 68.868 -0.172 0.000 1.046 159 T HN 0.015 nan 8.240 nan 0.000 0.479 160 L N 2.686 123.597 121.223 -0.520 0.000 2.559 160 L HA 0.201 4.540 4.340 -0.002 0.000 0.274 160 L C 0.086 176.721 176.870 -0.392 0.000 1.205 160 L CA 0.840 55.153 54.840 -0.879 0.000 0.907 160 L CB -0.089 41.534 42.059 -0.726 0.000 1.153 160 L HN 0.641 nan 8.230 nan 0.000 0.490 161 Q N 4.609 124.191 119.800 -0.364 0.000 2.297 161 Q HA 0.490 4.829 4.340 -0.002 0.000 0.268 161 Q C -1.091 174.834 176.000 -0.125 0.000 1.045 161 Q CA -0.624 55.090 55.803 -0.148 0.000 0.861 161 Q CB 2.099 30.782 28.738 -0.092 0.000 1.344 161 Q HN 0.767 nan 8.270 nan 0.000 0.452 162 Q N -0.968 118.828 119.800 -0.006 0.000 2.416 162 Q HA 0.886 5.225 4.340 -0.002 0.000 0.281 162 Q C -1.768 174.330 176.000 0.162 0.000 1.067 162 Q CA -1.164 54.663 55.803 0.040 0.000 0.809 162 Q CB 2.298 31.108 28.738 0.120 0.000 1.418 162 Q HN 0.547 nan 8.270 nan 0.000 0.411 163 A N 1.455 124.406 122.820 0.219 0.000 2.488 163 A HA 0.451 4.770 4.320 -0.002 0.000 0.295 163 A C -2.088 175.561 177.584 0.109 0.000 1.045 163 A CA -0.641 51.517 52.037 0.201 0.000 0.703 163 A CB 1.195 20.253 19.000 0.096 0.000 1.271 163 A HN 0.694 nan 8.150 nan 0.000 0.400 164 Y N 2.469 122.666 120.300 -0.172 0.000 2.569 164 Y HA 0.473 5.022 4.550 -0.002 0.000 0.332 164 Y C -0.912 174.821 175.900 -0.279 0.000 1.120 164 Y CA -0.195 57.541 58.100 -0.607 0.000 1.416 164 Y CB 0.513 38.706 38.460 -0.445 0.000 1.210 164 Y HN 0.463 nan 8.280 nan 0.000 0.528 165 L N 10.411 131.194 121.223 -0.733 0.000 2.454 165 L HA 0.429 4.768 4.340 -0.002 0.000 0.258 165 L C -2.406 174.099 176.870 -0.608 0.000 1.025 165 L CA -2.230 52.314 54.840 -0.493 0.000 0.901 165 L CB 1.477 43.411 42.059 -0.208 0.000 1.210 165 L HN 0.524 nan 8.230 nan 0.000 0.457 166 P HA 0.162 nan 4.420 nan 0.000 0.271 166 P C -0.182 176.983 177.300 -0.225 0.000 1.218 166 P CA -0.231 62.596 63.100 -0.455 0.000 0.780 166 P CB 0.621 32.119 31.700 -0.335 0.000 0.901 167 T N -0.576 113.875 114.554 -0.173 0.000 2.856 167 T HA 0.232 4.581 4.350 -0.002 0.000 0.306 167 T C 0.174 174.839 174.700 -0.059 0.000 1.062 167 T CA -0.425 61.611 62.100 -0.106 0.000 1.083 167 T CB 0.123 68.930 68.868 -0.102 0.000 0.984 167 T HN 0.182 nan 8.240 nan 0.000 0.542 168 V N 3.753 123.652 119.914 -0.026 0.000 2.409 168 V HA 0.295 4.414 4.120 -0.002 0.000 0.290 168 V C -0.002 176.066 176.094 -0.044 0.000 1.017 168 V CA -1.078 61.197 62.300 -0.041 0.000 0.841 168 V CB 0.976 32.796 31.823 -0.005 0.000 1.003 168 V HN 1.160 nan 8.190 nan 0.000 0.426 169 D N 2.893 123.263 120.400 -0.051 0.000 2.362 169 D HA -0.096 4.543 4.640 -0.002 0.000 0.238 169 D C 1.126 177.428 176.300 0.004 0.000 1.212 169 D CA -0.097 53.901 54.000 -0.004 0.000 0.902 169 D CB 0.666 41.468 40.800 0.004 0.000 1.180 169 D HN 0.461 nan 8.370 nan 0.000 0.445 170 Y N 0.931 121.208 120.300 -0.039 0.000 2.151 170 Y HA -0.251 4.298 4.550 -0.002 0.000 0.284 170 Y C 2.472 178.352 175.900 -0.034 0.000 1.166 170 Y CA 2.803 60.888 58.100 -0.026 0.000 1.163 170 Y CB -0.628 37.823 38.460 -0.015 0.000 0.974 170 Y HN 0.501 nan 8.280 nan 0.000 0.511 171 A N 0.268 123.075 122.820 -0.023 0.000 1.908 171 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 171 A C 2.299 179.754 177.584 -0.216 0.000 1.181 171 A CA 2.184 54.161 52.037 -0.100 0.000 0.627 171 A CB -1.055 17.942 19.000 -0.004 0.000 0.818 171 A HN 0.595 nan 8.150 nan 0.000 0.445 172 I N -1.548 118.876 120.570 -0.242 0.000 2.333 172 I HA -0.197 3.971 4.170 -0.002 0.000 0.246 172 I C 2.599 178.393 176.117 -0.538 0.000 1.106 172 I CA 0.819 61.881 61.300 -0.397 0.000 1.411 172 I CB -0.429 37.301 38.000 -0.451 0.000 1.082 172 I HN 0.489 nan 8.210 nan 0.000 0.420 173 c N 1.056 119.427 118.600 -0.382 0.000 2.422 173 c HA -0.127 4.442 4.570 -0.002 0.000 0.279 173 c C 3.104 177.156 174.090 -0.063 0.000 1.305 173 c CA 1.641 57.872 56.329 -0.165 0.000 1.757 173 c CB -1.035 41.459 42.510 -0.027 0.000 1.962 173 c HN 0.634 nan 8.230 nan 0.000 0.499 174 S N 0.467 115.971 115.700 -0.326 0.000 2.631 174 S HA 0.089 4.558 4.470 -0.002 0.000 0.217 174 S C 0.602 175.131 174.600 -0.119 0.000 0.958 174 S CA 0.466 58.491 58.200 -0.291 0.000 0.920 174 S CB -0.599 62.133 63.200 -0.781 0.000 0.776 174 S HN 0.768 nan 8.310 nan 0.000 0.517 175 S N 1.669 117.325 115.700 -0.074 0.000 2.603 175 S HA 0.334 4.803 4.470 -0.002 0.000 0.268 175 S C 1.375 176.022 174.600 0.079 0.000 1.317 175 S CA -0.095 58.105 58.200 -0.001 0.000 1.012 175 S CB 1.182 64.382 63.200 0.000 0.000 0.926 175 S HN 0.509 nan 8.310 nan 0.000 0.539 176 S N 1.133 116.867 115.700 0.056 0.000 2.400 176 S HA -0.184 4.285 4.470 -0.002 0.000 0.232 176 S C 1.868 176.489 174.600 0.035 0.000 1.025 176 S CA 1.295 59.522 58.200 0.045 0.000 0.993 176 S CB -1.354 61.860 63.200 0.023 0.000 0.808 176 S HN 1.171 nan 8.310 nan 0.000 0.478 177 S N -0.637 115.101 115.700 0.063 0.000 2.522 177 S HA 0.156 4.625 4.470 -0.002 0.000 0.227 177 S C 0.964 175.487 174.600 -0.128 0.000 0.986 177 S CA -0.188 57.999 58.200 -0.023 0.000 0.929 177 S CB -0.487 62.704 63.200 -0.015 0.000 0.769 177 S HN 0.601 nan 8.310 nan 0.000 0.529 178 Y N -0.467 119.776 120.300 -0.096 0.000 2.955 178 Y HA 0.425 4.974 4.550 -0.002 0.000 0.238 178 Y C 1.393 177.171 175.900 -0.203 0.000 0.940 178 Y CA -0.376 57.639 58.100 -0.143 0.000 1.389 178 Y CB -0.518 37.933 38.460 -0.016 0.000 1.100 178 Y HN 0.167 nan 8.280 nan 0.000 0.558 179 W N 0.438 121.857 121.300 0.198 0.000 3.211 179 W HA 0.327 4.985 4.660 -0.002 0.000 0.292 179 W C 1.363 177.926 176.519 0.073 0.000 1.268 179 W CA 0.729 58.146 57.345 0.121 0.000 1.702 179 W CB -0.178 29.367 29.460 0.141 0.000 1.092 179 W HN 0.665 nan 8.180 nan 0.000 0.643 180 G N 0.919 109.862 108.800 0.238 0.000 2.634 180 G HA2 -0.468 3.491 3.960 -0.002 0.000 0.309 180 G HA3 -0.468 3.491 3.960 -0.002 0.000 0.309 180 G C 1.201 176.182 174.900 0.135 0.000 1.265 180 G CA 0.864 46.046 45.100 0.138 0.000 0.998 180 G HN 0.113 nan 8.290 nan 0.000 0.551 181 S N -0.236 115.539 115.700 0.125 0.000 2.481 181 S HA 0.019 4.488 4.470 -0.002 0.000 0.231 181 S C 2.490 177.173 174.600 0.138 0.000 0.996 181 S CA 1.950 60.219 58.200 0.115 0.000 0.942 181 S CB -0.477 62.773 63.200 0.083 0.000 0.768 181 S HN 0.736 nan 8.310 nan 0.000 0.520 182 T N 0.877 115.547 114.554 0.193 0.000 2.788 182 T HA -0.006 4.343 4.350 -0.002 0.000 0.268 182 T C 0.826 175.622 174.700 0.160 0.000 1.044 182 T CA 0.783 62.992 62.100 0.182 0.000 1.139 182 T CB -0.192 68.879 68.868 0.338 0.000 0.867 182 T HN 0.278 nan 8.240 nan 0.000 0.454 183 V N 2.258 122.282 119.914 0.183 0.000 2.686 183 V HA 0.350 4.468 4.120 -0.002 0.000 0.295 183 V C -0.433 175.793 176.094 0.221 0.000 1.055 183 V CA -0.360 62.019 62.300 0.131 0.000 1.050 183 V CB 0.808 32.675 31.823 0.073 0.000 0.984 183 V HN 0.109 nan 8.190 nan 0.000 0.482 184 K N 4.191 124.709 120.400 0.197 0.000 2.295 184 K HA 0.337 4.655 4.320 -0.002 0.000 0.239 184 K C 0.745 177.417 176.600 0.121 0.000 0.991 184 K CA -0.708 55.681 56.287 0.170 0.000 0.845 184 K CB 0.969 33.496 32.500 0.045 0.000 1.197 184 K HN 0.706 nan 8.250 nan 0.000 0.441 185 N N 0.580 119.211 118.700 -0.115 0.000 2.512 185 N HA -0.122 4.616 4.740 -0.002 0.000 0.183 185 N C 0.487 175.927 175.510 -0.117 0.000 1.073 185 N CA 0.708 53.605 53.050 -0.255 0.000 0.911 185 N CB 0.362 38.562 38.487 -0.479 0.000 0.964 185 N HN 0.520 nan 8.380 nan 0.000 0.447 186 S N -0.522 115.120 115.700 -0.096 0.000 2.650 186 S HA 0.157 4.626 4.470 -0.002 0.000 0.219 186 S C 0.647 175.256 174.600 0.016 0.000 0.960 186 S CA -0.147 58.000 58.200 -0.089 0.000 0.925 186 S CB -0.044 63.051 63.200 -0.176 0.000 0.775 186 S HN 0.165 nan 8.310 nan 0.000 0.525 187 M N 0.612 120.230 119.600 0.030 0.000 2.727 187 M HA 0.576 5.055 4.480 -0.002 0.000 0.300 187 M C -1.333 175.005 176.300 0.064 0.000 1.246 187 M CA -0.864 54.465 55.300 0.049 0.000 0.835 187 M CB 2.464 35.068 32.600 0.006 0.000 1.755 187 M HN -0.150 nan 8.290 nan 0.000 0.473 188 V N 0.547 120.511 119.914 0.084 0.000 2.495 188 V HA 0.425 4.544 4.120 -0.002 0.000 0.298 188 V C -0.926 175.247 176.094 0.132 0.000 1.031 188 V CA -0.797 61.552 62.300 0.083 0.000 0.871 188 V CB 1.719 33.561 31.823 0.031 0.000 0.988 188 V HN 0.945 nan 8.190 nan 0.000 0.432 189 c N 3.942 122.593 118.600 0.085 0.000 2.358 189 c HA 0.943 5.512 4.570 -0.002 0.000 0.342 189 c C 0.504 174.666 174.090 0.121 0.000 1.234 189 c CA -0.454 55.941 56.329 0.111 0.000 1.969 189 c CB 0.518 43.088 42.510 0.099 0.000 2.346 189 c HN 1.048 nan 8.230 nan 0.000 0.525 190 A N 2.489 125.433 122.820 0.205 0.000 2.488 190 A HA 0.885 5.203 4.320 -0.002 0.000 0.298 190 A C 0.071 177.721 177.584 0.111 0.000 1.044 190 A CA 0.499 52.588 52.037 0.087 0.000 0.693 190 A CB 0.881 19.843 19.000 -0.063 0.000 1.272 190 A HN 2.335 nan 8.150 nan 0.000 0.402 191 G N 1.148 109.960 108.800 0.021 0.000 2.662 191 G HA2 0.438 4.397 3.960 -0.002 0.000 0.236 191 G HA3 0.438 4.397 3.960 -0.002 0.000 0.236 191 G C 1.404 176.350 174.900 0.076 0.000 1.212 191 G CA 1.372 46.483 45.100 0.019 0.000 0.968 191 G HN 2.834 nan 8.290 nan 0.000 0.576 192 G N -0.122 108.727 108.800 0.082 0.000 2.136 192 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.242 192 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.242 192 G C 0.746 175.656 174.900 0.017 0.000 0.989 192 G CA 1.465 46.604 45.100 0.065 0.000 0.682 192 G HN 2.259 nan 8.290 nan 0.000 0.522 193 D N -0.176 120.236 120.400 0.020 0.000 2.336 193 D HA 0.348 4.987 4.640 -0.002 0.000 0.229 193 D C 1.883 178.183 176.300 -0.001 0.000 1.061 193 D CA 0.725 54.732 54.000 0.013 0.000 0.875 193 D CB -0.618 40.198 40.800 0.026 0.000 0.904 193 D HN 1.561 nan 8.370 nan 0.000 0.525 194 G N -0.799 107.995 108.800 -0.011 0.000 2.205 194 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.261 194 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.261 194 G C 0.903 175.803 174.900 0.001 0.000 0.980 194 G CA 0.514 45.604 45.100 -0.016 0.000 0.632 194 G HN 0.410 nan 8.290 nan 0.000 0.533 195 V N -0.631 119.291 119.914 0.013 0.000 3.137 195 V HA 0.364 4.483 4.120 -0.002 0.000 0.236 195 V C 1.189 177.302 176.094 0.032 0.000 1.260 195 V CA 1.245 63.559 62.300 0.023 0.000 1.244 195 V CB 0.432 32.272 31.823 0.028 0.000 1.016 195 V HN 0.298 nan 8.190 nan 0.000 0.477 196 R N 0.952 121.473 120.500 0.035 0.000 2.514 196 R HA 0.742 5.081 4.340 -0.002 0.000 0.301 196 R C -0.493 175.831 176.300 0.040 0.000 0.962 196 R CA 0.315 56.440 56.100 0.041 0.000 0.882 196 R CB 1.935 32.261 30.300 0.044 0.000 1.143 196 R HN 0.495 nan 8.270 nan 0.000 0.452 197 S N -0.364 115.364 115.700 0.046 0.000 2.627 197 S HA 0.596 5.065 4.470 -0.002 0.000 0.268 197 S C -0.383 174.247 174.600 0.051 0.000 1.130 197 S CA -0.893 57.339 58.200 0.053 0.000 0.819 197 S CB 0.870 64.099 63.200 0.049 0.000 1.100 197 S HN 0.693 nan 8.310 nan 0.000 0.465 198 G N -0.677 108.146 108.800 0.039 0.000 2.572 198 G HA2 0.564 4.523 3.960 -0.002 0.000 0.261 198 G HA3 0.564 4.523 3.960 -0.002 0.000 0.261 198 G C -0.267 174.653 174.900 0.033 0.000 1.197 198 G CA -0.207 44.908 45.100 0.025 0.000 0.870 198 G HN 1.116 nan 8.290 nan 0.000 0.548 199 c N -0.904 117.728 118.600 0.053 0.000 3.332 199 c HA 0.538 5.107 4.570 -0.002 0.000 0.329 199 c C -0.426 173.723 174.090 0.097 0.000 1.434 199 c CA -0.716 55.655 56.329 0.070 0.000 1.314 199 c CB 1.249 43.800 42.510 0.068 0.000 1.664 199 c HN 0.828 nan 8.230 nan 0.000 0.457 200 Q N 0.732 120.596 119.800 0.106 0.000 2.283 200 Q HA 0.403 4.742 4.340 -0.002 0.000 0.301 200 Q C 1.015 177.123 176.000 0.181 0.000 1.063 200 Q CA 2.186 58.070 55.803 0.134 0.000 0.952 200 Q CB 0.226 29.038 28.738 0.123 0.000 1.166 200 Q HN 1.423 nan 8.270 nan 0.000 0.381 201 G N 2.418 111.351 108.800 0.221 0.000 2.213 201 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.226 201 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.226 201 G C 0.453 175.583 174.900 0.383 0.000 0.992 201 G CA 0.141 45.447 45.100 0.343 0.000 0.632 201 G HN 0.640 nan 8.290 nan 0.000 0.511 202 D N 0.960 121.501 120.400 0.235 0.000 2.333 202 D HA 0.195 4.834 4.640 -0.002 0.000 0.208 202 D C 1.440 177.820 176.300 0.133 0.000 0.984 202 D CA 0.702 54.812 54.000 0.184 0.000 0.873 202 D CB 0.076 40.939 40.800 0.105 0.000 0.935 202 D HN 0.341 nan 8.370 nan 0.000 0.521 203 S N -0.521 115.255 115.700 0.127 0.000 2.571 203 S HA 0.214 4.683 4.470 -0.002 0.000 0.298 203 S C 1.590 176.189 174.600 -0.001 0.000 1.280 203 S CA 1.034 59.286 58.200 0.087 0.000 1.052 203 S CB 0.663 63.974 63.200 0.185 0.000 0.799 203 S HN 0.507 nan 8.310 nan 0.000 0.501 204 G N 2.248 111.015 108.800 -0.055 0.000 2.284 204 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.247 204 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.247 204 G C 0.478 175.376 174.900 -0.004 0.000 1.012 204 G CA 0.173 45.224 45.100 -0.081 0.000 0.618 204 G HN 1.157 nan 8.290 nan 0.000 0.521 205 G N 1.035 109.861 108.800 0.044 0.000 2.651 205 G HA2 0.579 4.538 3.960 -0.002 0.000 0.260 205 G HA3 0.579 4.538 3.960 -0.002 0.000 0.260 205 G C -1.884 173.020 174.900 0.006 0.000 1.216 205 G CA -0.169 44.961 45.100 0.048 0.000 0.913 205 G HN 0.393 nan 8.290 nan 0.000 0.535 206 P HA 0.262 nan 4.420 nan 0.000 0.282 206 P C -1.006 176.042 177.300 -0.421 0.000 1.249 206 P CA -0.512 62.398 63.100 -0.316 0.000 0.806 206 P CB 1.898 33.219 31.700 -0.631 0.000 0.984 207 L N 4.293 125.262 121.223 -0.425 0.000 2.294 207 L HA 0.367 4.705 4.340 -0.002 0.000 0.283 207 L C -0.313 176.327 176.870 -0.382 0.000 1.015 207 L CA -0.390 54.133 54.840 -0.528 0.000 0.831 207 L CB 0.188 41.666 42.059 -0.969 0.000 1.217 207 L HN 0.352 nan 8.230 nan 0.000 0.420 208 H N 4.453 123.454 119.070 -0.114 0.000 2.552 208 H HA 0.399 4.954 4.556 -0.002 0.000 0.311 208 H C -0.809 174.679 175.328 0.266 0.000 1.071 208 H CA -0.584 55.533 56.048 0.114 0.000 1.307 208 H CB 1.151 30.970 29.762 0.096 0.000 1.416 208 H HN 0.585 nan 8.280 nan 0.000 0.464 209 c N 3.942 122.768 118.600 0.378 0.000 2.455 209 c HA 0.191 4.760 4.570 -0.002 0.000 0.320 209 c C 0.383 174.556 174.090 0.138 0.000 1.226 209 c CA -0.938 55.504 56.329 0.189 0.000 1.569 209 c CB 1.262 43.628 42.510 -0.240 0.000 2.200 209 c HN 0.640 nan 8.230 nan 0.000 0.491 210 L N 4.347 125.551 121.223 -0.033 0.000 2.325 210 L HA 0.582 4.921 4.340 -0.002 0.000 0.284 210 L C -0.486 176.277 176.870 -0.178 0.000 1.089 210 L CA 0.691 55.310 54.840 -0.369 0.000 0.836 210 L CB 0.201 41.972 42.059 -0.480 0.000 1.184 210 L HN 0.557 nan 8.230 nan 0.000 0.444 211 V N 5.003 124.842 119.914 -0.124 0.000 2.577 211 V HA 0.355 4.474 4.120 -0.002 0.000 0.303 211 V C 0.174 176.243 176.094 -0.041 0.000 1.042 211 V CA -1.032 61.235 62.300 -0.055 0.000 0.872 211 V CB 1.540 33.374 31.823 0.018 0.000 0.998 211 V HN 0.849 nan 8.190 nan 0.000 0.423 212 N N 3.636 122.313 118.700 -0.038 0.000 2.707 212 N HA -0.227 4.512 4.740 -0.002 0.000 0.253 212 N C 1.154 176.638 175.510 -0.044 0.000 0.998 212 N CA 0.936 53.968 53.050 -0.030 0.000 0.751 212 N CB -0.791 37.690 38.487 -0.010 0.000 0.920 212 N HN 1.522 nan 8.380 nan 0.000 0.539 213 G N -1.200 107.553 108.800 -0.079 0.000 2.212 213 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.266 213 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.266 213 G C -0.085 174.749 174.900 -0.110 0.000 0.978 213 G CA 0.711 45.756 45.100 -0.092 0.000 0.632 213 G HN 0.629 nan 8.290 nan 0.000 0.537 214 Q N -0.483 119.259 119.800 -0.097 0.000 2.337 214 Q HA 0.622 4.961 4.340 -0.002 0.000 0.266 214 Q C -0.900 175.060 176.000 -0.067 0.000 1.023 214 Q CA -1.017 54.762 55.803 -0.041 0.000 0.829 214 Q CB 1.044 29.794 28.738 0.020 0.000 1.306 214 Q HN 0.242 nan 8.270 nan 0.000 0.449 215 Y N 0.930 121.301 120.300 0.118 0.000 2.319 215 Y HA 0.499 5.048 4.550 -0.002 0.000 0.328 215 Y C 0.245 176.280 175.900 0.224 0.000 1.133 215 Y CA 0.163 58.385 58.100 0.203 0.000 1.265 215 Y CB 1.572 40.197 38.460 0.273 0.000 1.218 215 Y HN 0.653 nan 8.280 nan 0.000 0.508 216 A N 2.020 125.086 122.820 0.409 0.000 2.469 216 A HA 0.728 5.047 4.320 -0.002 0.000 0.299 216 A C -1.539 176.268 177.584 0.373 0.000 1.098 216 A CA -0.820 51.418 52.037 0.335 0.000 0.737 216 A CB 1.041 20.193 19.000 0.253 0.000 1.312 216 A HN 0.440 nan 8.150 nan 0.000 0.414 217 V N 3.000 123.040 119.914 0.209 0.000 2.356 217 V HA 0.167 4.286 4.120 -0.002 0.000 0.258 217 V C 0.800 176.914 176.094 0.032 0.000 1.065 217 V CA 0.063 62.420 62.300 0.096 0.000 0.935 217 V CB -0.414 31.423 31.823 0.022 0.000 1.061 217 V HN 0.993 nan 8.190 nan 0.000 0.484 218 H N 3.100 122.140 119.070 -0.050 0.000 2.563 218 H HA 0.264 4.819 4.556 -0.002 0.000 0.264 218 H C 1.081 176.359 175.328 -0.083 0.000 0.957 218 H CA 0.641 56.657 56.048 -0.054 0.000 1.173 218 H CB 1.335 31.056 29.762 -0.067 0.000 1.420 218 H HN 0.695 nan 8.280 nan 0.000 0.551 219 G N 0.428 109.198 108.800 -0.049 0.000 2.612 219 G HA2 0.442 4.401 3.960 -0.002 0.000 0.298 219 G HA3 0.442 4.401 3.960 -0.002 0.000 0.298 219 G C -1.398 173.546 174.900 0.073 0.000 1.336 219 G CA -0.354 44.734 45.100 -0.019 0.000 0.953 219 G HN -0.020 nan 8.290 nan 0.000 0.482 220 V N 1.218 121.230 119.914 0.164 0.000 2.378 220 V HA 0.346 4.464 4.120 -0.002 0.000 0.288 220 V C 0.457 176.651 176.094 0.165 0.000 1.016 220 V CA -0.636 61.729 62.300 0.108 0.000 0.840 220 V CB 1.389 33.207 31.823 -0.009 0.000 0.994 220 V HN 0.817 nan 8.190 nan 0.000 0.431 221 T N 3.715 118.367 114.554 0.164 0.000 2.871 221 T HA 0.069 4.418 4.350 -0.002 0.000 0.296 221 T C 0.970 175.591 174.700 -0.131 0.000 0.998 221 T CA 0.868 62.889 62.100 -0.132 0.000 1.162 221 T CB 0.935 69.770 68.868 -0.056 0.000 0.947 221 T HN 0.828 nan 8.240 nan 0.000 0.536 222 S N 2.460 117.988 115.700 -0.287 0.000 3.142 222 S HA 0.517 4.986 4.470 -0.002 0.000 0.223 222 S C -0.164 174.450 174.600 0.024 0.000 0.939 222 S CA -0.383 57.814 58.200 -0.004 0.000 0.826 222 S CB 0.220 63.431 63.200 0.018 0.000 0.823 222 S HN 0.679 nan 8.310 nan 0.000 0.612 223 F N 1.044 120.839 119.950 -0.258 0.000 2.715 223 F HA 0.831 5.357 4.527 -0.002 0.000 0.318 223 F C -0.739 174.974 175.800 -0.145 0.000 1.141 223 F CA -0.999 56.882 58.000 -0.198 0.000 0.950 223 F CB 1.334 40.217 39.000 -0.195 0.000 1.374 223 F HN 0.149 nan 8.300 nan 0.000 0.477 224 V N -1.904 118.199 119.914 0.316 0.000 3.105 224 V HA 0.739 4.858 4.120 -0.002 0.000 0.311 224 V C -0.190 176.313 176.094 0.683 0.000 1.287 224 V CA -0.712 61.836 62.300 0.414 0.000 1.066 224 V CB 0.807 32.752 31.823 0.204 0.000 1.105 224 V HN 1.165 nan 8.190 nan 0.000 0.462 225 S N 0.100 116.097 115.700 0.494 0.000 2.579 225 S HA 0.258 4.727 4.470 -0.002 0.000 0.275 225 S C 1.135 175.829 174.600 0.157 0.000 1.345 225 S CA -0.302 58.033 58.200 0.224 0.000 1.031 225 S CB 0.537 63.678 63.200 -0.098 0.000 0.892 225 S HN 0.756 nan 8.310 nan 0.000 0.529 226 R N 2.810 123.369 120.500 0.099 0.000 2.235 226 R HA 0.042 4.381 4.340 -0.002 0.000 0.213 226 R C 1.654 177.969 176.300 0.024 0.000 1.059 226 R CA 0.729 56.865 56.100 0.059 0.000 0.997 226 R CB -0.570 29.749 30.300 0.032 0.000 0.884 226 R HN 0.666 nan 8.270 nan 0.000 0.462 227 L N -0.554 120.667 121.223 -0.004 0.000 2.395 227 L HA 0.130 4.469 4.340 -0.002 0.000 0.218 227 L C 1.071 177.937 176.870 -0.007 0.000 1.130 227 L CA 0.458 55.285 54.840 -0.021 0.000 0.826 227 L CB -0.215 41.808 42.059 -0.060 0.000 0.941 227 L HN 0.206 nan 8.230 nan 0.000 0.451 228 G N -2.689 106.119 108.800 0.014 0.000 2.339 228 G HA2 0.067 4.026 3.960 -0.002 0.000 0.302 228 G HA3 0.067 4.026 3.960 -0.002 0.000 0.302 228 G C -0.247 174.679 174.900 0.043 0.000 1.425 228 G CA -0.406 44.709 45.100 0.024 0.000 0.899 228 G HN -0.196 nan 8.290 nan 0.000 0.619 229 c N 0.188 118.815 118.600 0.046 0.000 2.541 229 c HA 0.095 4.664 4.570 -0.002 0.000 0.282 229 c C 1.427 175.544 174.090 0.046 0.000 1.263 229 c CA 1.075 57.437 56.329 0.056 0.000 1.709 229 c CB -0.880 41.661 42.510 0.053 0.000 2.097 229 c HN 0.779 nan 8.230 nan 0.000 0.480 230 N N 1.282 120.000 118.700 0.030 0.000 2.602 230 N HA 0.303 5.042 4.740 -0.002 0.000 0.238 230 N C -1.271 174.236 175.510 -0.005 0.000 1.084 230 N CA 0.278 53.339 53.050 0.019 0.000 0.952 230 N CB 0.656 39.155 38.487 0.019 0.000 1.244 230 N HN 0.226 nan 8.380 nan 0.000 0.512 231 V N 1.819 121.719 119.914 -0.023 0.000 2.444 231 V HA 0.243 4.361 4.120 -0.002 0.000 0.294 231 V C 0.281 176.314 176.094 -0.102 0.000 1.022 231 V CA -0.732 61.526 62.300 -0.070 0.000 0.850 231 V CB 1.728 33.490 31.823 -0.101 0.000 0.992 231 V HN 0.577 nan 8.190 nan 0.000 0.426 232 T N 5.947 120.436 114.554 -0.108 0.000 2.905 232 T HA 0.135 4.484 4.350 -0.002 0.000 0.299 232 T C 0.967 175.516 174.700 -0.251 0.000 1.024 232 T CA 0.364 62.383 62.100 -0.136 0.000 1.151 232 T CB -0.138 68.661 68.868 -0.114 0.000 0.987 232 T HN 0.767 nan 8.240 nan 0.000 0.535 233 R N 0.414 120.721 120.500 -0.321 0.000 3.878 233 R HA -0.125 4.214 4.340 -0.002 0.000 0.330 233 R C -0.453 175.499 176.300 -0.580 0.000 1.186 233 R CA 0.663 56.354 56.100 -0.682 0.000 0.885 233 R CB -0.827 28.903 30.300 -0.949 0.000 1.377 233 R HN 0.415 nan 8.270 nan 0.000 0.523 234 K N 0.490 120.693 120.400 -0.328 0.000 2.762 234 K HA 0.261 4.580 4.320 -0.002 0.000 0.180 234 K C -2.430 174.259 176.600 0.148 0.000 1.067 234 K CA -1.655 54.396 56.287 -0.394 0.000 0.973 234 K CB 1.572 33.774 32.500 -0.496 0.000 1.290 234 K HN 0.050 nan 8.250 nan 0.000 0.604 235 P HA -0.010 nan 4.420 nan 0.000 0.270 235 P C -0.114 177.404 177.300 0.363 0.000 1.223 235 P CA 0.006 63.313 63.100 0.344 0.000 0.785 235 P CB 0.474 32.373 31.700 0.332 0.000 0.923 236 T N 1.024 115.670 114.554 0.153 0.000 2.930 236 T HA 0.191 4.540 4.350 -0.002 0.000 0.306 236 T C 0.315 174.814 174.700 -0.336 0.000 1.045 236 T CA -0.021 62.012 62.100 -0.111 0.000 1.134 236 T CB 0.079 68.853 68.868 -0.157 0.000 0.961 236 T HN 0.110 nan 8.240 nan 0.000 0.545 237 V N 3.978 123.390 119.914 -0.836 0.000 2.513 237 V HA 0.630 4.749 4.120 -0.002 0.000 0.299 237 V C -0.586 174.898 176.094 -1.017 0.000 1.035 237 V CA -0.764 60.958 62.300 -0.962 0.000 0.889 237 V CB 1.052 31.803 31.823 -1.786 0.000 0.988 237 V HN 0.758 nan 8.190 nan 0.000 0.440 238 F N 0.292 120.028 119.950 -0.357 0.000 2.577 238 F HA 0.513 5.039 4.527 -0.002 0.000 0.318 238 F C 0.647 176.365 175.800 -0.137 0.000 1.065 238 F CA -0.843 57.035 58.000 -0.202 0.000 0.929 238 F CB 1.933 40.855 39.000 -0.130 0.000 1.237 238 F HN 0.295 nan 8.300 nan 0.000 0.468 239 T N 1.321 115.931 114.554 0.093 0.000 2.901 239 T HA 0.147 4.496 4.350 -0.002 0.000 0.301 239 T C 0.118 174.889 174.700 0.118 0.000 1.012 239 T CA -0.361 61.773 62.100 0.055 0.000 1.135 239 T CB 0.361 69.187 68.868 -0.070 0.000 0.936 239 T HN 0.444 nan 8.240 nan 0.000 0.539 240 R N 3.657 124.252 120.500 0.159 0.000 2.309 240 R HA 0.199 4.538 4.340 -0.002 0.000 0.331 240 R C 1.087 177.511 176.300 0.208 0.000 1.116 240 R CA -0.233 55.953 56.100 0.143 0.000 0.970 240 R CB -0.300 30.053 30.300 0.089 0.000 1.024 240 R HN 0.526 nan 8.270 nan 0.000 0.472 241 V N 2.853 122.847 119.914 0.132 0.000 2.324 241 V HA -0.325 3.794 4.120 -0.002 0.000 0.250 241 V C 2.174 178.350 176.094 0.136 0.000 1.060 241 V CA 2.388 64.772 62.300 0.141 0.000 1.042 241 V CB -0.492 31.346 31.823 0.024 0.000 0.650 241 V HN 0.940 nan 8.190 nan 0.000 0.450 242 S N 0.723 116.434 115.700 0.018 0.000 2.500 242 S HA -0.056 4.413 4.470 -0.002 0.000 0.239 242 S C 1.826 176.406 174.600 -0.034 0.000 0.989 242 S CA 1.109 59.292 58.200 -0.029 0.000 0.951 242 S CB -0.373 62.787 63.200 -0.066 0.000 0.759 242 S HN 0.608 nan 8.310 nan 0.000 0.523 243 A N -0.172 122.612 122.820 -0.060 0.000 2.169 243 A HA 0.323 4.642 4.320 -0.002 0.000 0.212 243 A C 1.052 178.334 177.584 -0.504 0.000 1.153 243 A CA 0.264 52.109 52.037 -0.320 0.000 0.756 243 A CB -0.427 18.266 19.000 -0.510 0.000 0.813 243 A HN 0.660 nan 8.150 nan 0.000 0.471 244 Y N -1.195 119.143 120.300 0.064 0.000 2.641 244 Y HA 0.262 4.811 4.550 -0.002 0.000 0.248 244 Y C 1.501 177.517 175.900 0.194 0.000 1.170 244 Y CA -0.931 57.280 58.100 0.184 0.000 1.201 244 Y CB 0.293 38.894 38.460 0.235 0.000 1.232 244 Y HN 0.109 nan 8.280 nan 0.000 0.537 245 I N -0.404 120.267 120.570 0.169 0.000 2.194 245 I HA -0.305 3.864 4.170 -0.002 0.000 0.246 245 I C 2.062 178.222 176.117 0.072 0.000 1.093 245 I CA 1.470 62.826 61.300 0.094 0.000 1.355 245 I CB -1.177 36.838 38.000 0.026 0.000 1.046 245 I HN 0.151 nan 8.210 nan 0.000 0.413 246 S N -0.316 115.432 115.700 0.080 0.000 2.368 246 S HA -0.221 4.247 4.470 -0.002 0.000 0.224 246 S C 1.672 176.316 174.600 0.073 0.000 1.029 246 S CA 1.202 59.433 58.200 0.051 0.000 0.988 246 S CB -0.481 62.748 63.200 0.049 0.000 0.838 246 S HN 0.605 nan 8.310 nan 0.000 0.462 247 W N 2.373 123.692 121.300 0.033 0.000 2.355 247 W HA -0.071 4.588 4.660 -0.002 0.000 0.309 247 W C 1.695 178.198 176.519 -0.027 0.000 1.206 247 W CA 1.000 58.371 57.345 0.042 0.000 1.284 247 W CB -0.591 28.998 29.460 0.216 0.000 1.145 247 W HN 0.180 nan 8.180 nan 0.000 0.502 248 I N 0.859 121.382 120.570 -0.079 0.000 2.127 248 I HA -0.405 3.764 4.170 -0.002 0.000 0.241 248 I C 2.173 178.013 176.117 -0.462 0.000 1.075 248 I CA 2.207 63.281 61.300 -0.377 0.000 1.334 248 I CB -0.898 37.055 38.000 -0.079 0.000 1.040 248 I HN 0.114 nan 8.210 nan 0.000 0.405 249 N N 0.592 119.132 118.700 -0.267 0.000 2.104 249 N HA -0.191 4.548 4.740 -0.002 0.000 0.190 249 N C 1.531 176.865 175.510 -0.293 0.000 1.024 249 N CA 1.458 54.359 53.050 -0.249 0.000 0.853 249 N CB -0.248 38.156 38.487 -0.139 0.000 1.008 249 N HN 0.426 nan 8.380 nan 0.000 0.424 250 N N 0.166 118.691 118.700 -0.293 0.000 2.120 250 N HA -0.103 4.636 4.740 -0.002 0.000 0.188 250 N C 1.703 176.984 175.510 -0.381 0.000 1.024 250 N CA 0.743 53.630 53.050 -0.272 0.000 0.852 250 N CB 0.081 38.436 38.487 -0.219 0.000 1.003 250 N HN -0.018 nan 8.380 nan 0.000 0.424 251 V N 1.657 121.197 119.914 -0.624 0.000 2.295 251 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 251 V C 2.100 177.811 176.094 -0.638 0.000 1.049 251 V CA 1.474 63.373 62.300 -0.670 0.000 1.024 251 V CB -0.479 30.736 31.823 -1.013 0.000 0.648 251 V HN 0.300 nan 8.190 nan 0.000 0.447 252 I N 0.598 120.675 120.570 -0.822 0.000 2.226 252 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 252 I C 2.617 178.569 176.117 -0.275 0.000 1.100 252 I CA 1.498 62.312 61.300 -0.810 0.000 1.374 252 I CB -0.576 36.931 38.000 -0.823 0.000 1.057 252 I HN 0.291 nan 8.210 nan 0.000 0.413 253 A N 0.423 123.102 122.820 -0.236 0.000 2.019 253 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 253 A C 2.311 179.856 177.584 -0.065 0.000 1.164 253 A CA 1.942 53.909 52.037 -0.116 0.000 0.644 253 A CB -0.523 18.407 19.000 -0.116 0.000 0.805 253 A HN 0.532 nan 8.150 nan 0.000 0.449 254 S N -1.274 114.376 115.700 -0.083 0.000 2.540 254 S HA 0.198 4.666 4.470 -0.002 0.000 0.218 254 S C 0.483 175.110 174.600 0.044 0.000 0.977 254 S CA -0.600 57.583 58.200 -0.028 0.000 0.918 254 S CB -0.052 63.116 63.200 -0.052 0.000 0.806 254 S HN 0.491 nan 8.310 nan 0.000 0.496 255 N N 0.000 118.781 118.700 0.134 0.000 1.763 255 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 255 N CA 0.000 53.202 53.050 0.253 0.000 0.885 255 N CB 0.000 38.788 38.487 0.503 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667