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 2bm2_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 17 V N 5.385 125.313 119.914 0.023 0.000 2.350 17 V HA 0.842 4.962 4.120 -0.000 0.000 0.276 17 V C 0.828 176.934 176.094 0.020 0.000 1.028 17 V CA 0.804 63.119 62.300 0.024 0.000 0.860 17 V CB 0.770 32.604 31.823 0.018 0.000 0.990 17 V HN 1.171 nan 8.190 nan 0.000 0.453 18 G N 3.979 112.794 108.800 0.026 0.000 2.660 18 G HA2 0.394 4.354 3.960 -0.000 0.000 0.215 18 G HA3 0.394 4.354 3.960 -0.000 0.000 0.215 18 G C 0.452 175.375 174.900 0.039 0.000 1.345 18 G CA -0.323 44.793 45.100 0.027 0.000 0.877 18 G HN 2.211 nan 8.290 nan 0.000 0.549 19 G N -1.154 107.677 108.800 0.052 0.000 2.512 19 G HA2 0.428 4.388 3.960 -0.000 0.000 0.254 19 G HA3 0.428 4.388 3.960 -0.000 0.000 0.254 19 G C 0.048 174.997 174.900 0.082 0.000 1.199 19 G CA 1.782 46.933 45.100 0.085 0.000 0.941 19 G HN 2.845 nan 8.290 nan 0.000 0.569 20 Q N -1.314 118.539 119.800 0.089 0.000 2.841 20 Q HA 0.575 4.915 4.340 -0.000 0.000 0.309 20 Q C -1.131 174.903 176.000 0.058 0.000 0.868 20 Q CA -0.757 55.088 55.803 0.070 0.000 0.760 20 Q CB 0.872 29.656 28.738 0.077 0.000 1.454 20 Q HN 0.700 nan 8.270 nan 0.000 0.449 21 E N 0.557 120.782 120.200 0.042 0.000 2.360 21 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 21 E C -0.407 176.203 176.600 0.016 0.000 1.022 21 E CA -0.056 56.357 56.400 0.022 0.000 0.887 21 E CB 0.920 30.635 29.700 0.025 0.000 0.990 21 E HN 0.546 nan 8.360 nan 0.000 0.426 22 A N 4.888 127.715 122.820 0.011 0.000 2.445 22 A HA 0.280 4.600 4.320 -0.000 0.000 0.242 22 A C -2.115 175.415 177.584 -0.090 0.000 1.075 22 A CA -1.198 50.855 52.037 0.026 0.000 0.777 22 A CB -0.184 18.918 19.000 0.170 0.000 1.013 22 A HN 0.358 nan 8.150 nan 0.000 0.493 23 P HA 0.245 nan 4.420 nan 0.000 0.274 23 P C 0.423 177.588 177.300 -0.224 0.000 1.231 23 P CA -0.395 62.597 63.100 -0.181 0.000 0.790 23 P CB 0.538 32.108 31.700 -0.216 0.000 0.951 24 R N 0.862 121.267 120.500 -0.158 0.000 2.211 24 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 24 R C 1.650 177.764 176.300 -0.309 0.000 1.144 24 R CA 1.893 57.914 56.100 -0.131 0.000 0.992 24 R CB -0.475 29.827 30.300 0.004 0.000 0.869 24 R HN 0.589 nan 8.270 nan 0.000 0.462 25 S N -0.509 114.986 115.700 -0.341 0.000 2.593 25 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 25 S C 0.433 174.675 174.600 -0.598 0.000 0.966 25 S CA 0.041 57.981 58.200 -0.433 0.000 0.914 25 S CB 0.329 63.354 63.200 -0.292 0.000 0.776 25 S HN -0.041 nan 8.310 nan 0.000 0.523 26 K N 0.782 120.733 120.400 -0.747 0.000 2.123 26 K HA 0.276 4.596 4.320 -0.000 0.000 0.248 26 K C -0.678 175.216 176.600 -1.176 0.000 0.969 26 K CA -0.835 54.695 56.287 -1.262 0.000 0.882 26 K CB 0.635 32.006 32.500 -1.882 0.000 1.080 26 K HN 0.505 nan 8.250 nan 0.000 0.441 27 W N 0.660 121.382 121.300 -0.963 0.000 5.820 27 W HA -0.122 4.538 4.660 -0.000 0.000 0.415 27 W C -1.522 174.166 176.519 -1.384 0.000 1.627 27 W CA -0.574 55.932 57.345 -1.398 0.000 0.991 27 W CB -1.799 27.186 29.460 -0.792 0.000 2.842 27 W HN 0.518 nan 8.180 nan 0.000 1.416 28 P HA -0.192 nan 4.420 nan 0.000 0.222 28 P C 1.255 178.239 177.300 -0.525 0.000 1.147 28 P CA 2.312 64.927 63.100 -0.808 0.000 0.790 28 P CB -0.209 30.929 31.700 -0.938 0.000 0.780 29 W N -0.181 121.038 121.300 -0.135 0.000 3.139 29 W HA 0.322 4.982 4.660 -0.000 0.000 0.260 29 W C 0.733 177.258 176.519 0.010 0.000 1.312 29 W CA -0.596 56.721 57.345 -0.047 0.000 1.606 29 W CB -1.696 27.748 29.460 -0.026 0.000 1.118 29 W HN -0.120 nan 8.180 nan 0.000 0.675 30 Q N 2.803 122.618 119.800 0.025 0.000 2.337 30 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 30 Q C -0.122 175.997 176.000 0.199 0.000 1.002 30 Q CA 0.078 55.958 55.803 0.127 0.000 0.888 30 Q CB 1.128 29.825 28.738 -0.068 0.000 1.222 30 Q HN 0.260 nan 8.270 nan 0.000 0.400 31 V N 0.356 120.421 119.914 0.252 0.000 3.158 31 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 31 V C -1.005 175.284 176.094 0.325 0.000 1.181 31 V CA -0.419 62.029 62.300 0.247 0.000 1.054 31 V CB 2.055 33.957 31.823 0.131 0.000 1.085 31 V HN 0.771 nan 8.190 nan 0.000 0.446 32 S N 1.540 117.319 115.700 0.132 0.000 2.532 32 S HA 0.718 5.188 4.470 -0.000 0.000 0.299 32 S C -0.889 173.625 174.600 -0.143 0.000 1.105 32 S CA -0.778 57.452 58.200 0.049 0.000 1.018 32 S CB 1.054 64.117 63.200 -0.229 0.000 1.021 32 S HN 0.880 nan 8.310 nan 0.000 0.483 33 L N 4.941 125.925 121.223 -0.399 0.000 2.312 33 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 33 L C 0.312 176.836 176.870 -0.576 0.000 1.070 33 L CA -0.819 53.657 54.840 -0.607 0.000 0.805 33 L CB 0.772 42.132 42.059 -1.165 0.000 1.174 33 L HN 0.537 nan 8.230 nan 0.000 0.434 34 R N 2.666 123.157 120.500 -0.015 0.000 2.534 34 R HA 0.552 4.892 4.340 -0.000 0.000 0.301 34 R C -0.958 175.753 176.300 0.685 0.000 0.961 34 R CA -0.714 55.596 56.100 0.350 0.000 0.871 34 R CB 2.588 33.092 30.300 0.340 0.000 1.170 34 R HN 0.381 nan 8.270 nan 0.000 0.446 35 V N 2.639 122.892 119.914 0.565 0.000 2.547 35 V HA 0.255 4.375 4.120 -0.000 0.000 0.299 35 V C -0.609 175.447 176.094 -0.064 0.000 1.040 35 V CA -0.784 61.661 62.300 0.242 0.000 0.913 35 V CB 1.539 33.294 31.823 -0.114 0.000 0.992 35 V HN 0.829 nan 8.190 nan 0.000 0.449 36 H N 6.261 125.045 119.070 -0.476 0.000 2.878 36 H HA 0.362 4.918 4.556 -0.000 0.000 0.290 36 H C -0.048 174.899 175.328 -0.636 0.000 1.065 36 H CA 0.092 55.475 56.048 -1.109 0.000 1.477 36 H CB 0.084 29.093 29.762 -1.256 0.000 1.484 36 H HN 0.725 nan 8.280 nan 0.000 0.504 37 Y N 1.860 121.983 120.300 -0.296 0.000 2.686 37 Y HA -0.214 4.336 4.550 -0.000 0.000 0.353 37 Y C -0.229 175.537 175.900 -0.223 0.000 1.262 37 Y CA -0.654 57.317 58.100 -0.215 0.000 1.441 37 Y CB -0.004 38.365 38.460 -0.152 0.000 1.314 37 Y HN 0.667 nan 8.280 nan 0.000 0.696 38 W N 2.577 123.896 121.300 0.032 0.000 1.836 38 W HA 0.309 4.969 4.660 -0.000 0.000 0.449 38 W C 0.126 176.635 176.519 -0.017 0.000 0.787 38 W CA -0.464 56.884 57.345 0.005 0.000 1.729 38 W CB 0.062 29.596 29.460 0.123 0.000 1.802 38 W HN 0.394 nan 8.180 nan 0.000 0.257 39 M N 2.472 121.942 119.600 -0.217 0.000 2.228 39 M HA 0.047 4.527 4.480 -0.000 0.000 0.351 39 M C 0.508 176.942 176.300 0.224 0.000 1.233 39 M CA -0.275 54.938 55.300 -0.145 0.000 1.129 39 M CB 0.415 32.699 32.600 -0.527 0.000 1.604 39 M HN 0.341 nan 8.290 nan 0.000 0.457 40 H N 4.553 123.747 119.070 0.206 0.000 2.803 40 H HA 0.158 4.714 4.556 -0.000 0.000 0.330 40 H C -0.261 175.138 175.328 0.117 0.000 1.057 40 H CA 0.394 56.458 56.048 0.026 0.000 1.458 40 H CB 0.410 30.056 29.762 -0.193 0.000 1.470 40 H HN 0.609 nan 8.280 nan 0.000 0.560 41 F N 0.928 120.557 119.950 -0.535 0.000 2.834 41 F HA 0.448 4.975 4.527 -0.000 0.000 0.332 41 F C -0.510 175.050 175.800 -0.399 0.000 1.056 41 F CA -0.663 57.140 58.000 -0.327 0.000 1.178 41 F CB 0.075 38.980 39.000 -0.159 0.000 1.037 41 F HN 0.471 nan 8.300 nan 0.000 0.580 42 c N 0.420 118.332 118.600 -1.147 0.000 3.312 42 c HA 0.750 5.320 4.570 -0.000 0.000 0.332 42 c C 0.594 174.415 174.090 -0.448 0.000 1.340 42 c CA -0.555 55.416 56.329 -0.597 0.000 1.265 42 c CB 1.163 43.397 42.510 -0.461 0.000 1.563 42 c HN 0.692 nan 8.230 nan 0.000 0.471 43 G N -0.266 108.492 108.800 -0.069 0.000 2.613 43 G HA2 0.853 4.813 3.960 -0.000 0.000 0.303 43 G HA3 0.853 4.813 3.960 -0.000 0.000 0.303 43 G C -0.243 174.661 174.900 0.007 0.000 1.312 43 G CA 0.169 45.327 45.100 0.098 0.000 1.036 43 G HN 1.542 nan 8.290 nan 0.000 0.513 44 G N -1.696 107.150 108.800 0.077 0.000 2.430 44 G HA2 0.635 4.595 3.960 -0.000 0.000 0.300 44 G HA3 0.635 4.595 3.960 -0.000 0.000 0.300 44 G C -0.962 174.014 174.900 0.127 0.000 1.330 44 G CA 0.409 45.549 45.100 0.067 0.000 0.813 44 G HN 1.607 nan 8.290 nan 0.000 0.487 45 S N -1.271 114.509 115.700 0.134 0.000 2.549 45 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 45 S C -1.267 173.450 174.600 0.194 0.000 1.109 45 S CA -0.711 57.605 58.200 0.194 0.000 0.905 45 S CB 2.025 65.306 63.200 0.136 0.000 1.081 45 S HN 1.219 nan 8.310 nan 0.000 0.477 46 L N 2.842 124.212 121.223 0.246 0.000 2.281 46 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 46 L C 0.437 177.450 176.870 0.238 0.000 1.074 46 L CA -0.264 54.717 54.840 0.235 0.000 0.817 46 L CB 0.423 42.618 42.059 0.227 0.000 1.168 46 L HN 0.846 nan 8.230 nan 0.000 0.434 47 I N 1.219 121.938 120.570 0.247 0.000 4.154 47 I HA 0.392 4.562 4.170 -0.000 0.000 0.334 47 I C -0.084 176.210 176.117 0.296 0.000 1.371 47 I CA -0.184 61.247 61.300 0.218 0.000 1.110 47 I CB 0.059 38.164 38.000 0.175 0.000 1.085 47 I HN 0.538 nan 8.210 nan 0.000 0.398 48 H N 1.007 120.213 119.070 0.226 0.000 3.121 48 H HA 0.242 4.798 4.556 -0.000 0.000 0.337 48 H C -2.715 172.757 175.328 0.240 0.000 1.198 48 H CA -0.923 55.271 56.048 0.244 0.000 1.274 48 H CB 2.256 32.205 29.762 0.312 0.000 1.954 48 H HN -0.313 nan 8.280 nan 0.000 0.531 49 P HA -0.168 nan 4.420 nan 0.000 0.218 49 P C 0.793 178.278 177.300 0.308 0.000 1.147 49 P CA 1.612 64.814 63.100 0.171 0.000 0.827 49 P CB 0.301 32.017 31.700 0.026 0.000 0.778 50 Q N -3.553 116.614 119.800 0.612 0.000 2.171 50 Q HA 0.118 4.458 4.340 -0.000 0.000 0.218 50 Q C -0.859 175.032 176.000 -0.180 0.000 0.822 50 Q CA -0.201 55.690 55.803 0.147 0.000 0.987 50 Q CB 0.427 29.181 28.738 0.026 0.000 1.144 50 Q HN 0.143 nan 8.270 nan 0.000 0.494 51 W N 0.314 121.699 121.300 0.143 0.000 2.957 51 W HA 0.476 5.136 4.660 -0.000 0.000 0.336 51 W C -0.935 175.641 176.519 0.095 0.000 1.087 51 W CA -0.890 56.497 57.345 0.069 0.000 1.235 51 W CB 1.303 30.772 29.460 0.014 0.000 1.399 51 W HN -0.264 nan 8.180 nan 0.000 0.480 52 V N 2.081 122.150 119.914 0.258 0.000 2.483 52 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 52 V C -0.489 175.720 176.094 0.191 0.000 1.035 52 V CA -1.238 61.175 62.300 0.187 0.000 0.896 52 V CB 1.519 33.405 31.823 0.104 0.000 0.986 52 V HN 0.594 nan 8.190 nan 0.000 0.447 53 L N 3.710 125.030 121.223 0.161 0.000 2.289 53 L HA 0.739 5.079 4.340 -0.000 0.000 0.285 53 L C 0.145 177.067 176.870 0.088 0.000 1.049 53 L CA 0.421 55.345 54.840 0.139 0.000 0.804 53 L CB 1.744 43.876 42.059 0.121 0.000 1.195 53 L HN 1.059 nan 8.230 nan 0.000 0.428 54 T N 2.863 117.454 114.554 0.063 0.000 2.654 54 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 54 T C -1.173 173.493 174.700 -0.057 0.000 1.062 54 T CA -0.163 61.934 62.100 -0.005 0.000 1.041 54 T CB 1.631 70.480 68.868 -0.031 0.000 1.417 54 T HN 0.663 nan 8.240 nan 0.000 0.510 55 A N 0.577 123.313 122.820 -0.141 0.000 2.301 55 A HA 0.728 5.048 4.320 -0.000 0.000 0.312 55 A C 1.403 178.771 177.584 -0.360 0.000 1.182 55 A CA 0.174 52.072 52.037 -0.232 0.000 0.826 55 A CB 0.455 19.302 19.000 -0.255 0.000 1.134 55 A HN 1.144 nan 8.150 nan 0.000 0.501 56 A N 1.428 123.944 122.820 -0.506 0.000 1.978 56 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 56 A C 1.817 178.928 177.584 -0.789 0.000 1.170 56 A CA 1.903 53.488 52.037 -0.753 0.000 0.636 56 A CB -1.026 17.205 19.000 -1.281 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -1.723 116.921 119.070 -0.710 0.000 2.491 57 H HA -0.088 4.467 4.556 -0.000 0.000 0.290 57 H C 1.915 177.212 175.328 -0.051 0.000 1.050 57 H CA 1.407 57.334 56.048 -0.202 0.000 1.309 57 H CB -0.830 28.958 29.762 0.043 0.000 1.392 57 H HN 0.424 nan 8.280 nan 0.000 0.554 58 c N 1.522 119.831 118.600 -0.484 0.000 2.422 58 c HA 0.051 4.621 4.570 -0.000 0.000 0.279 58 c C 1.556 175.660 174.090 0.023 0.000 1.305 58 c CA 0.584 56.820 56.329 -0.155 0.000 1.757 58 c CB -0.623 41.821 42.510 -0.110 0.000 1.962 58 c HN 0.540 nan 8.230 nan 0.000 0.499 59 V N -2.222 117.668 119.914 -0.040 0.000 3.046 59 V HA 0.482 4.602 4.120 -0.000 0.000 0.316 59 V C -0.415 175.680 176.094 0.003 0.000 1.104 59 V CA -1.026 61.270 62.300 -0.006 0.000 1.006 59 V CB 0.836 32.680 31.823 0.035 0.000 1.058 59 V HN 0.143 nan 8.190 nan 0.000 0.440 60 D N 0.709 121.109 120.400 -0.000 0.000 4.262 60 D HA -0.165 4.475 4.640 -0.000 0.000 0.186 60 D C 0.832 177.148 176.300 0.025 0.000 1.090 60 D CA 0.583 54.589 54.000 0.009 0.000 0.711 60 D CB 0.523 41.324 40.800 0.002 0.000 1.194 60 D HN 0.627 nan 8.370 nan 0.000 0.627 61 L N 5.074 126.313 121.223 0.026 0.000 2.079 61 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 61 L C 2.540 179.444 176.870 0.056 0.000 1.081 61 L CA 2.264 57.125 54.840 0.034 0.000 0.752 61 L CB -0.807 41.262 42.059 0.016 0.000 0.896 61 L HN 0.649 nan 8.230 nan 0.000 0.433 62 A N -1.268 121.581 122.820 0.049 0.000 2.121 62 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 62 A C 2.126 179.798 177.584 0.148 0.000 1.154 62 A CA 1.212 53.291 52.037 0.069 0.000 0.679 62 A CB -0.661 18.352 19.000 0.023 0.000 0.795 62 A HN 0.363 nan 8.150 nan 0.000 0.458 63 A N -1.325 121.575 122.820 0.133 0.000 2.337 63 A HA 0.526 4.846 4.320 -0.000 0.000 0.227 63 A C 0.330 178.130 177.584 0.360 0.000 1.259 63 A CA -0.017 52.125 52.037 0.175 0.000 0.870 63 A CB -0.342 18.689 19.000 0.051 0.000 0.927 63 A HN 0.620 nan 8.150 nan 0.000 0.497 64 L N -0.761 120.685 121.223 0.372 0.000 2.362 64 L HA 0.899 5.239 4.340 -0.000 0.000 0.271 64 L C -0.905 176.097 176.870 0.219 0.000 1.002 64 L CA -0.590 54.473 54.840 0.372 0.000 0.818 64 L CB 1.815 44.009 42.059 0.226 0.000 1.298 64 L HN 0.070 nan 8.230 nan 0.000 0.420 65 R N 2.355 122.946 120.500 0.151 0.000 2.725 65 R HA 0.798 5.138 4.340 -0.000 0.000 0.277 65 R C -1.653 174.602 176.300 -0.075 0.000 0.987 65 R CA -0.660 55.353 56.100 -0.146 0.000 0.901 65 R CB 2.431 32.395 30.300 -0.560 0.000 1.207 65 R HN 0.471 nan 8.270 nan 0.000 0.463 66 V N 2.728 122.577 119.914 -0.109 0.000 2.435 66 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 66 V C -0.609 175.430 176.094 -0.092 0.000 1.030 66 V CA -0.681 61.571 62.300 -0.080 0.000 0.881 66 V CB 1.629 33.419 31.823 -0.054 0.000 0.983 66 V HN 0.592 nan 8.190 nan 0.000 0.445 67 Q N 4.133 123.886 119.800 -0.078 0.000 2.330 67 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 67 Q C -1.137 174.852 176.000 -0.018 0.000 1.022 67 Q CA -0.319 55.437 55.803 -0.078 0.000 0.796 67 Q CB 1.681 30.340 28.738 -0.131 0.000 1.271 67 Q HN 0.661 nan 8.270 nan 0.000 0.450 68 L N 1.768 122.996 121.223 0.009 0.000 2.490 68 L HA 0.491 4.831 4.340 -0.000 0.000 0.245 68 L C 0.825 177.762 176.870 0.111 0.000 1.185 68 L CA -0.984 53.895 54.840 0.066 0.000 0.813 68 L CB 0.247 42.339 42.059 0.055 0.000 1.233 68 L HN 0.644 nan 8.230 nan 0.000 0.489 69 R N 1.014 121.601 120.500 0.145 0.000 2.505 69 R HA -0.060 4.280 4.340 -0.000 0.000 0.274 69 R C -0.702 175.712 176.300 0.191 0.000 0.955 69 R CA 0.924 57.142 56.100 0.198 0.000 1.109 69 R CB 0.172 30.539 30.300 0.111 0.000 0.890 69 R HN 0.586 nan 8.270 nan 0.000 0.415 70 E N 1.986 122.359 120.200 0.289 0.000 2.335 70 E HA -0.013 4.337 4.350 -0.000 0.000 0.280 70 E C -0.566 176.193 176.600 0.265 0.000 0.918 70 E CA -0.564 55.959 56.400 0.205 0.000 0.765 70 E CB 1.924 31.681 29.700 0.096 0.000 1.218 70 E HN 0.511 nan 8.360 nan 0.000 0.425 71 Q N 1.076 120.932 119.800 0.093 0.000 2.137 71 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 71 Q C -0.401 175.493 176.000 -0.178 0.000 0.960 71 Q CA 1.743 57.494 55.803 -0.087 0.000 0.847 71 Q CB 0.246 28.840 28.738 -0.240 0.000 0.915 71 Q HN 0.476 nan 8.270 nan 0.000 0.448 72 H N -0.701 118.470 119.070 0.168 0.000 2.658 72 H HA 0.349 4.905 4.556 -0.000 0.000 0.337 72 H C -0.974 174.454 175.328 0.166 0.000 1.009 72 H CA -0.826 55.297 56.048 0.125 0.000 1.231 72 H CB 1.245 30.900 29.762 -0.178 0.000 1.508 72 H HN 0.077 nan 8.280 nan 0.000 0.517 73 L N 4.087 125.409 121.223 0.166 0.000 2.559 73 L HA -0.215 4.125 4.340 -0.000 0.000 0.282 73 L C 0.188 177.096 176.870 0.063 0.000 1.232 73 L CA 0.710 55.326 54.840 -0.373 0.000 0.885 73 L CB 0.011 41.460 42.059 -1.016 0.000 1.131 73 L HN 0.974 nan 8.230 nan 0.000 0.498 74 Y N 0.213 120.548 120.300 0.058 0.000 4.543 74 Y HA -0.374 4.176 4.550 -0.000 0.000 0.303 74 Y C 0.398 176.296 175.900 -0.004 0.000 1.054 74 Y CA 0.798 58.915 58.100 0.030 0.000 1.902 74 Y CB -2.437 36.008 38.460 -0.025 0.000 1.052 74 Y HN 0.466 nan 8.280 nan 0.000 0.448 80 D N 1.821 122.244 120.400 0.040 0.000 2.417 80 D HA 0.123 4.763 4.640 -0.000 0.000 0.250 80 D C 0.214 176.502 176.300 -0.021 0.000 1.166 80 D CA 0.754 54.759 54.000 0.007 0.000 0.881 80 D CB 0.652 41.474 40.800 0.037 0.000 1.164 80 D HN 0.054 nan 8.370 nan 0.000 0.467 81 Q N 2.332 122.103 119.800 -0.047 0.000 3.244 81 Q HA 0.187 4.527 4.340 -0.000 0.000 0.249 81 Q C -0.875 175.067 176.000 -0.097 0.000 0.951 81 Q CA -0.846 54.921 55.803 -0.060 0.000 0.740 81 Q CB 1.034 29.748 28.738 -0.040 0.000 1.334 81 Q HN 0.187 nan 8.270 nan 0.000 0.448 82 L N 1.907 123.037 121.223 -0.155 0.000 2.490 82 L HA 0.195 4.535 4.340 -0.000 0.000 0.274 82 L C -0.093 176.652 176.870 -0.209 0.000 1.201 82 L CA 0.795 55.492 54.840 -0.240 0.000 0.869 82 L CB -0.002 41.788 42.059 -0.449 0.000 1.123 82 L HN 0.428 nan 8.230 nan 0.000 0.484 83 L N 5.850 126.961 121.223 -0.186 0.000 2.329 83 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 83 L C -2.107 174.672 176.870 -0.152 0.000 1.014 83 L CA -1.816 52.939 54.840 -0.141 0.000 0.814 83 L CB 1.972 43.975 42.059 -0.093 0.000 1.257 83 L HN 0.472 nan 8.230 nan 0.000 0.424 84 P HA 0.201 nan 4.420 nan 0.000 0.279 84 P C -1.104 176.140 177.300 -0.093 0.000 1.252 84 P CA -0.386 62.649 63.100 -0.108 0.000 0.811 84 P CB 2.039 33.686 31.700 -0.087 0.000 1.035 85 V N 0.643 120.512 119.914 -0.075 0.000 2.540 85 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 85 V C 0.905 176.949 176.094 -0.082 0.000 1.035 85 V CA -0.049 62.197 62.300 -0.091 0.000 0.873 85 V CB 1.704 33.486 31.823 -0.069 0.000 0.992 85 V HN 0.664 nan 8.190 nan 0.000 0.428 86 S N 5.572 121.201 115.700 -0.118 0.000 2.486 86 S HA 0.406 4.876 4.470 -0.000 0.000 0.220 86 S C 0.769 175.320 174.600 -0.082 0.000 1.011 86 S CA -0.146 57.998 58.200 -0.094 0.000 0.921 86 S CB 0.022 63.158 63.200 -0.107 0.000 0.785 86 S HN 0.781 nan 8.310 nan 0.000 0.517 87 R N -0.105 120.327 120.500 -0.113 0.000 2.626 87 R HA 0.582 4.922 4.340 -0.000 0.000 0.274 87 R C -1.863 174.403 176.300 -0.055 0.000 1.031 87 R CA -0.500 55.555 56.100 -0.074 0.000 0.898 87 R CB 1.880 32.131 30.300 -0.082 0.000 1.222 87 R HN 0.206 nan 8.270 nan 0.000 0.455 88 I N 4.351 124.916 120.570 -0.009 0.000 2.420 88 I HA 0.377 4.547 4.170 -0.000 0.000 0.282 88 I C -0.373 175.763 176.117 0.032 0.000 1.019 88 I CA -0.417 60.894 61.300 0.019 0.000 1.130 88 I CB 1.571 39.592 38.000 0.034 0.000 1.262 88 I HN 0.369 nan 8.210 nan 0.000 0.454 89 I N 7.159 127.750 120.570 0.035 0.000 2.328 89 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 89 I C -0.354 175.890 176.117 0.212 0.000 1.012 89 I CA -0.737 60.572 61.300 0.016 0.000 1.195 89 I CB 1.323 39.129 38.000 -0.323 0.000 1.350 89 I HN 0.170 nan 8.210 nan 0.000 0.464 90 V N 5.310 125.357 119.914 0.221 0.000 2.472 90 V HA 0.214 4.334 4.120 -0.000 0.000 0.290 90 V C 0.421 176.663 176.094 0.247 0.000 1.037 90 V CA -0.768 61.655 62.300 0.204 0.000 0.908 90 V CB 1.465 33.362 31.823 0.123 0.000 0.985 90 V HN 0.595 nan 8.190 nan 0.000 0.454 91 H N 7.935 126.903 119.070 -0.171 0.000 3.004 91 H HA 0.071 4.627 4.556 -0.000 0.000 0.316 91 H C -1.471 173.822 175.328 -0.058 0.000 1.014 91 H CA -1.227 54.540 56.048 -0.467 0.000 1.454 91 H CB 1.783 30.918 29.762 -1.046 0.000 1.472 91 H HN 0.410 nan 8.280 nan 0.000 0.571 92 P HA -0.144 nan 4.420 nan 0.000 0.222 92 P C 1.116 178.559 177.300 0.239 0.000 1.147 92 P CA 0.966 64.169 63.100 0.171 0.000 0.790 92 P CB 0.414 32.183 31.700 0.115 0.000 0.780 93 Q N -1.462 118.585 119.800 0.412 0.000 2.472 93 Q HA 0.081 4.421 4.340 -0.000 0.000 0.208 93 Q C 0.331 176.429 176.000 0.163 0.000 0.958 93 Q CA -0.005 55.948 55.803 0.249 0.000 0.932 93 Q CB -0.622 28.251 28.738 0.224 0.000 1.007 93 Q HN 0.174 nan 8.270 nan 0.000 0.508 94 F N -0.218 119.762 119.950 0.051 0.000 2.427 94 F HA 0.186 4.713 4.527 -0.000 0.000 0.352 94 F C 0.251 176.119 175.800 0.113 0.000 1.100 94 F CA -0.092 57.914 58.000 0.010 0.000 1.191 94 F CB 0.637 39.603 39.000 -0.057 0.000 1.128 94 F HN 0.031 nan 8.300 nan 0.000 0.533 95 Y N 2.786 122.333 120.300 -1.255 0.000 2.965 95 Y HA 0.209 4.759 4.550 -0.000 0.000 0.242 95 Y C 0.157 175.200 175.900 -1.429 0.000 1.078 95 Y CA 0.910 58.380 58.100 -1.050 0.000 1.288 95 Y CB 0.171 38.352 38.460 -0.465 0.000 1.459 95 Y HN 0.603 nan 8.280 nan 0.000 0.438 96 T N -2.036 111.775 114.554 -1.239 0.000 2.864 96 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 96 T C 0.697 175.195 174.700 -0.338 0.000 1.166 96 T CA -0.300 61.335 62.100 -0.776 0.000 1.007 96 T CB 1.504 70.061 68.868 -0.518 0.000 1.219 96 T HN 0.213 nan 8.240 nan 0.000 0.506 97 A N 0.167 122.897 122.820 -0.149 0.000 2.119 97 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 97 A C 2.039 179.219 177.584 -0.674 0.000 1.153 97 A CA 1.154 53.073 52.037 -0.198 0.000 0.692 97 A CB -0.836 18.029 19.000 -0.224 0.000 0.799 97 A HN 0.771 nan 8.150 nan 0.000 0.458 98 Q N -0.373 118.918 119.800 -0.849 0.000 2.187 98 Q HA 0.138 4.478 4.340 -0.000 0.000 0.199 98 Q C 1.697 177.467 176.000 -0.384 0.000 0.957 98 Q CA 1.064 56.320 55.803 -0.912 0.000 0.857 98 Q CB -0.282 27.958 28.738 -0.831 0.000 0.929 98 Q HN 0.753 nan 8.270 nan 0.000 0.453 99 I N -0.862 119.538 120.570 -0.284 0.000 2.500 99 I HA 0.060 4.230 4.170 -0.000 0.000 0.252 99 I C 1.059 177.121 176.117 -0.093 0.000 1.142 99 I CA 0.711 61.918 61.300 -0.155 0.000 1.451 99 I CB -0.102 37.811 38.000 -0.144 0.000 1.093 99 I HN 0.274 nan 8.210 nan 0.000 0.430 100 G N -0.308 108.449 108.800 -0.071 0.000 2.422 100 G HA2 0.205 4.165 3.960 -0.000 0.000 0.607 100 G HA3 0.205 4.165 3.960 -0.000 0.000 0.607 100 G C 0.268 175.181 174.900 0.022 0.000 1.270 100 G CA -0.492 44.602 45.100 -0.009 0.000 0.992 100 G HN 0.883 nan 8.290 nan 0.000 0.499 101 A N -1.308 121.455 122.820 -0.095 0.000 2.860 101 A HA -0.104 4.216 4.320 -0.000 0.000 0.267 101 A C 0.711 178.079 177.584 -0.360 0.000 1.421 101 A CA 2.104 53.883 52.037 -0.430 0.000 0.831 101 A CB -1.707 17.080 19.000 -0.355 0.000 1.041 101 A HN 2.302 nan 8.150 nan 0.000 0.623 102 D N -0.011 120.280 120.400 -0.181 0.000 2.600 102 D HA 0.495 5.135 4.640 -0.000 0.000 0.226 102 D C -0.210 175.868 176.300 -0.370 0.000 1.119 102 D CA 0.654 54.498 54.000 -0.260 0.000 1.051 102 D CB -0.484 40.321 40.800 0.007 0.000 1.106 102 D HN 0.633 nan 8.370 nan 0.000 0.491 103 I N 0.955 121.225 120.570 -0.500 0.000 2.827 103 I HA 0.680 4.850 4.170 -0.000 0.000 0.298 103 I C -1.623 174.338 176.117 -0.259 0.000 1.235 103 I CA -0.538 60.541 61.300 -0.368 0.000 1.021 103 I CB 1.770 39.459 38.000 -0.518 0.000 1.259 103 I HN 0.248 nan 8.210 nan 0.000 0.427 104 A N 6.500 129.322 122.820 0.004 0.000 2.612 104 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 104 A C -2.211 175.532 177.584 0.265 0.000 1.075 104 A CA -0.528 51.625 52.037 0.193 0.000 0.680 104 A CB 1.515 20.526 19.000 0.018 0.000 1.279 104 A HN 0.581 nan 8.150 nan 0.000 0.411 105 L N 0.718 122.107 121.223 0.276 0.000 2.362 105 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 105 L C -1.367 175.612 176.870 0.182 0.000 1.002 105 L CA -0.903 54.076 54.840 0.232 0.000 0.818 105 L CB 1.871 44.048 42.059 0.196 0.000 1.298 105 L HN 0.502 nan 8.230 nan 0.000 0.420 106 L N 2.607 123.930 121.223 0.167 0.000 2.342 106 L HA 0.375 4.715 4.340 -0.000 0.000 0.276 106 L C -0.088 176.679 176.870 -0.171 0.000 0.997 106 L CA -0.333 54.515 54.840 0.013 0.000 0.838 106 L CB 1.351 43.416 42.059 0.010 0.000 1.224 106 L HN 0.544 nan 8.230 nan 0.000 0.416 107 E N 3.309 123.221 120.200 -0.480 0.000 2.167 107 E HA 0.330 4.680 4.350 -0.000 0.000 0.284 107 E C -0.717 175.544 176.600 -0.565 0.000 1.016 107 E CA -0.833 54.903 56.400 -1.106 0.000 0.817 107 E CB 0.897 29.670 29.700 -1.546 0.000 1.080 107 E HN 0.295 nan 8.360 nan 0.000 0.397 108 L N 4.646 125.593 121.223 -0.461 0.000 2.456 108 L HA -0.013 4.327 4.340 -0.000 0.000 0.272 108 L C 1.491 178.224 176.870 -0.227 0.000 1.189 108 L CA 0.724 55.414 54.840 -0.250 0.000 0.846 108 L CB 0.510 42.471 42.059 -0.163 0.000 1.111 108 L HN 0.790 nan 8.230 nan 0.000 0.475 109 E N 0.959 121.068 120.200 -0.152 0.000 2.160 109 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 109 E C -0.094 176.448 176.600 -0.096 0.000 0.991 109 E CA 1.119 57.449 56.400 -0.117 0.000 0.810 109 E CB 0.341 29.991 29.700 -0.083 0.000 0.742 109 E HN 0.481 nan 8.360 nan 0.000 0.466 110 E N -0.390 119.760 120.200 -0.083 0.000 2.317 110 E HA 0.232 4.582 4.350 -0.000 0.000 0.270 110 E C -2.618 173.963 176.600 -0.032 0.000 0.885 110 E CA -2.574 53.797 56.400 -0.049 0.000 0.760 110 E CB 1.985 31.665 29.700 -0.033 0.000 1.227 110 E HN -0.188 nan 8.360 nan 0.000 0.434 111 P HA 0.073 nan 4.420 nan 0.000 0.272 111 P C -0.644 176.680 177.300 0.041 0.000 1.230 111 P CA -0.296 62.833 63.100 0.048 0.000 0.788 111 P CB 0.637 32.385 31.700 0.082 0.000 0.949 112 V N 3.028 122.979 119.914 0.061 0.000 2.439 112 V HA 0.172 4.292 4.120 -0.000 0.000 0.282 112 V C 0.778 176.904 176.094 0.054 0.000 1.039 112 V CA -0.526 61.806 62.300 0.053 0.000 0.913 112 V CB 0.737 32.602 31.823 0.070 0.000 0.983 112 V HN 0.422 nan 8.190 nan 0.000 0.460 113 K N 3.802 124.228 120.400 0.042 0.000 2.338 113 K HA 0.338 4.658 4.320 -0.000 0.000 0.290 113 K C -0.202 176.430 176.600 0.055 0.000 1.069 113 K CA -0.275 56.037 56.287 0.040 0.000 0.941 113 K CB 1.002 33.519 32.500 0.029 0.000 1.023 113 K HN 0.442 nan 8.250 nan 0.000 0.477 114 V N 2.535 122.487 119.914 0.063 0.000 3.332 114 V HA -0.051 4.069 4.120 -0.000 0.000 0.305 114 V C 0.249 176.395 176.094 0.086 0.000 1.114 114 V CA 0.637 62.991 62.300 0.090 0.000 1.194 114 V CB 1.173 33.045 31.823 0.082 0.000 1.027 114 V HN 0.981 nan 8.190 nan 0.000 0.492 115 S N 0.921 116.699 115.700 0.130 0.000 2.615 115 S HA 0.257 4.727 4.470 -0.000 0.000 0.269 115 S C 0.462 175.162 174.600 0.167 0.000 1.161 115 S CA -0.007 58.265 58.200 0.120 0.000 0.817 115 S CB 1.493 64.767 63.200 0.124 0.000 1.131 115 S HN 0.611 nan 8.310 nan 0.000 0.467 116 S N -0.698 115.071 115.700 0.115 0.000 2.428 116 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 116 S C 1.312 176.011 174.600 0.165 0.000 1.014 116 S CA 1.352 59.610 58.200 0.096 0.000 0.957 116 S CB -0.371 62.859 63.200 0.049 0.000 0.784 116 S HN 0.739 nan 8.310 nan 0.000 0.499 117 H N -1.065 118.048 119.070 0.071 0.000 2.520 117 H HA 0.401 4.957 4.556 -0.000 0.000 0.279 117 H C -0.295 175.018 175.328 -0.025 0.000 0.990 117 H CA 0.733 56.781 56.048 -0.000 0.000 1.288 117 H CB 0.609 30.358 29.762 -0.021 0.000 1.446 117 H HN 0.103 nan 8.280 nan 0.000 0.538 118 V N 2.172 122.203 119.914 0.194 0.000 2.447 118 V HA 0.294 4.413 4.120 -0.000 0.000 0.292 118 V C -1.272 174.936 176.094 0.190 0.000 1.021 118 V CA -0.592 61.768 62.300 0.100 0.000 0.850 118 V CB 1.092 32.980 31.823 0.110 0.000 1.005 118 V HN 0.620 nan 8.190 nan 0.000 0.426 119 H N 0.922 120.043 119.070 0.085 0.000 2.960 119 H HA 0.752 5.308 4.556 -0.000 0.000 0.323 119 H C 0.109 175.584 175.328 0.244 0.000 1.326 119 H CA -0.453 55.676 56.048 0.136 0.000 1.124 119 H CB 1.133 30.966 29.762 0.118 0.000 1.853 119 H HN 0.497 nan 8.280 nan 0.000 0.536 120 T N -1.049 113.723 114.554 0.363 0.000 2.680 120 T HA 0.293 4.643 4.350 -0.000 0.000 0.314 120 T C 0.107 175.046 174.700 0.398 0.000 1.045 120 T CA -0.306 61.990 62.100 0.327 0.000 1.025 120 T CB 0.982 69.989 68.868 0.231 0.000 1.000 120 T HN 0.584 nan 8.240 nan 0.000 0.535 121 V N 0.481 120.512 119.914 0.195 0.000 2.628 121 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 121 V C 0.022 176.082 176.094 -0.058 0.000 1.045 121 V CA -0.643 61.566 62.300 -0.151 0.000 0.905 121 V CB 2.035 33.403 31.823 -0.758 0.000 0.997 121 V HN 1.195 nan 8.190 nan 0.000 0.436 122 T N 7.888 122.412 114.554 -0.051 0.000 2.814 122 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 122 T C -0.009 174.706 174.700 0.023 0.000 0.956 122 T CA 0.020 62.141 62.100 0.035 0.000 1.123 122 T CB 0.290 69.207 68.868 0.081 0.000 0.902 122 T HN 0.513 nan 8.240 nan 0.000 0.528 123 L N 6.314 127.576 121.223 0.066 0.000 2.371 123 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 123 L C -1.589 175.351 176.870 0.116 0.000 1.124 123 L CA -2.077 52.811 54.840 0.081 0.000 0.816 123 L CB 0.493 42.607 42.059 0.092 0.000 1.129 123 L HN 0.397 nan 8.230 nan 0.000 0.448 124 P HA 0.208 nan 4.420 nan 0.000 0.274 124 P C -2.607 174.764 177.300 0.118 0.000 1.237 124 P CA -1.418 61.788 63.100 0.176 0.000 0.793 124 P CB -0.288 31.619 31.700 0.346 0.000 0.977 125 P HA 0.046 nan 4.420 nan 0.000 0.272 125 P C 0.494 177.819 177.300 0.041 0.000 1.230 125 P CA -0.134 62.993 63.100 0.044 0.000 0.788 125 P CB 0.319 32.023 31.700 0.006 0.000 0.949 126 A N 1.939 124.783 122.820 0.039 0.000 2.272 126 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 126 A C 1.869 179.455 177.584 0.003 0.000 1.183 126 A CA 1.420 53.473 52.037 0.027 0.000 0.719 126 A CB -1.039 17.971 19.000 0.017 0.000 0.771 126 A HN 0.536 nan 8.150 nan 0.000 0.484 127 S N -0.515 115.175 115.700 -0.017 0.000 2.523 127 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 127 S C 0.353 174.907 174.600 -0.076 0.000 0.996 127 S CA -0.443 57.735 58.200 -0.038 0.000 0.921 127 S CB 0.129 63.303 63.200 -0.043 0.000 0.829 127 S HN 0.524 nan 8.310 nan 0.000 0.495 128 E N 2.081 122.213 120.200 -0.113 0.000 2.442 128 E HA 0.047 4.397 4.350 -0.000 0.000 0.262 128 E C 1.105 177.572 176.600 -0.222 0.000 1.004 128 E CA 0.520 56.735 56.400 -0.309 0.000 0.928 128 E CB 1.055 30.477 29.700 -0.463 0.000 0.937 128 E HN 0.455 nan 8.360 nan 0.000 0.446 129 T N -0.661 113.706 114.554 -0.312 0.000 2.989 129 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 129 T C 0.371 175.161 174.700 0.150 0.000 0.981 129 T CA -0.243 61.844 62.100 -0.022 0.000 0.980 129 T CB -0.085 68.774 68.868 -0.014 0.000 1.133 129 T HN 0.377 nan 8.240 nan 0.000 0.489 130 F N 1.883 121.834 119.950 0.001 0.000 2.563 130 F HA -0.056 4.471 4.527 -0.000 0.000 0.351 130 F C -2.566 173.226 175.800 -0.014 0.000 1.086 130 F CA -0.797 57.198 58.000 -0.009 0.000 1.174 130 F CB -2.168 36.820 39.000 -0.019 0.000 1.590 130 F HN 0.227 nan 8.300 nan 0.000 0.808 131 P HA 0.302 nan 4.420 nan 0.000 0.274 131 P C -2.348 174.981 177.300 0.048 0.000 1.256 131 P CA -1.484 61.652 63.100 0.060 0.000 0.795 131 P CB 0.368 32.084 31.700 0.026 0.000 1.038 132 P HA 0.116 nan 4.420 nan 0.000 0.267 132 P C 0.963 178.266 177.300 0.005 0.000 1.200 132 P CA 1.128 64.232 63.100 0.006 0.000 0.772 132 P CB -0.007 31.692 31.700 -0.002 0.000 0.855 133 G N 0.992 109.787 108.800 -0.008 0.000 2.284 133 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 133 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 133 G C 0.235 175.136 174.900 0.002 0.000 1.009 133 G CA -0.387 44.710 45.100 -0.006 0.000 0.625 133 G HN 0.453 nan 8.290 nan 0.000 0.501 134 M N 2.841 122.454 119.600 0.021 0.000 2.239 134 M HA 0.260 4.740 4.480 -0.000 0.000 0.348 134 M C -2.007 174.311 176.300 0.029 0.000 1.239 134 M CA -0.909 54.423 55.300 0.053 0.000 1.114 134 M CB 0.363 33.036 32.600 0.120 0.000 1.641 134 M HN 0.060 nan 8.290 nan 0.000 0.453 135 P HA 0.208 nan 4.420 nan 0.000 0.275 135 P C -1.205 176.167 177.300 0.120 0.000 1.276 135 P CA -0.264 62.858 63.100 0.036 0.000 0.782 135 P CB 0.045 31.907 31.700 0.271 0.000 0.851 136 c N 4.515 123.005 118.600 -0.184 0.000 2.563 136 c HA 0.594 5.164 4.570 -0.000 0.000 0.314 136 c C -0.364 173.547 174.090 -0.298 0.000 1.199 136 c CA -0.564 55.758 56.329 -0.013 0.000 1.564 136 c CB 1.609 44.058 42.510 -0.101 0.000 2.173 136 c HN 0.581 nan 8.230 nan 0.000 0.485 137 W N 1.468 122.765 121.300 -0.004 0.000 2.785 137 W HA 0.653 5.313 4.660 -0.000 0.000 0.333 137 W C -0.737 175.583 176.519 -0.331 0.000 1.062 137 W CA -0.486 56.761 57.345 -0.163 0.000 1.233 137 W CB 1.916 31.233 29.460 -0.238 0.000 1.413 137 W HN 0.442 nan 8.180 nan 0.000 0.489 138 V N 3.355 123.209 119.914 -0.100 0.000 2.667 138 V HA 0.757 4.876 4.120 -0.000 0.000 0.308 138 V C -0.244 175.716 176.094 -0.224 0.000 1.048 138 V CA -0.136 62.086 62.300 -0.129 0.000 0.928 138 V CB 2.086 33.935 31.823 0.044 0.000 1.004 138 V HN 0.604 nan 8.190 nan 0.000 0.444 139 T N 2.215 116.585 114.554 -0.306 0.000 2.896 139 T HA 0.985 5.335 4.350 -0.000 0.000 0.297 139 T C -0.212 174.291 174.700 -0.328 0.000 1.108 139 T CA -0.184 61.669 62.100 -0.412 0.000 1.004 139 T CB 1.692 70.114 68.868 -0.743 0.000 1.159 139 T HN 1.815 nan 8.240 nan 0.000 0.499 140 G N -0.425 108.119 108.800 -0.428 0.000 2.324 140 G HA2 0.334 4.294 3.960 -0.000 0.000 0.293 140 G HA3 0.334 4.294 3.960 -0.000 0.000 0.293 140 G C -1.363 173.276 174.900 -0.436 0.000 1.297 140 G CA -0.790 44.056 45.100 -0.422 0.000 0.853 140 G HN 0.685 nan 8.290 nan 0.000 0.535 141 W N 1.162 122.406 121.300 -0.094 0.000 2.966 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.406 141 W C 1.043 177.516 176.519 -0.076 0.000 1.027 141 W CA -0.115 57.140 57.345 -0.150 0.000 1.930 141 W CB 0.822 30.026 29.460 -0.427 0.000 1.144 141 W HN 0.816 nan 8.180 nan 0.000 0.626 142 G N 0.857 109.768 108.800 0.185 0.000 2.621 142 G HA2 0.090 4.050 3.960 -0.000 0.000 0.271 142 G HA3 0.090 4.050 3.960 -0.000 0.000 0.271 142 G C -0.114 174.877 174.900 0.153 0.000 1.236 142 G CA -0.382 44.829 45.100 0.186 0.000 0.958 142 G HN -0.167 nan 8.290 nan 0.000 0.512 143 D N -0.943 119.543 120.400 0.143 0.000 2.474 143 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 143 D C 1.636 177.992 176.300 0.094 0.000 1.177 143 D CA 0.258 54.331 54.000 0.122 0.000 0.876 143 D CB 1.335 42.198 40.800 0.104 0.000 1.208 143 D HN 0.209 nan 8.370 nan 0.000 0.464 144 V N -2.078 117.889 119.914 0.089 0.000 3.650 144 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 144 V C 0.415 176.540 176.094 0.052 0.000 1.281 144 V CA 0.300 62.641 62.300 0.068 0.000 1.120 144 V CB 0.063 31.928 31.823 0.069 0.000 0.856 144 V HN 0.401 nan 8.190 nan 0.000 0.443 145 D N -0.597 119.835 120.400 0.053 0.000 2.798 145 D HA 0.195 4.835 4.640 -0.000 0.000 0.265 145 D C -1.266 175.060 176.300 0.043 0.000 1.223 145 D CA -0.654 53.370 54.000 0.040 0.000 0.743 145 D CB 0.959 41.780 40.800 0.034 0.000 1.276 145 D HN 0.221 nan 8.370 nan 0.000 0.421 146 N N 2.118 120.839 118.700 0.034 0.000 2.301 146 N HA 0.107 4.847 4.740 -0.000 0.000 0.267 146 N C -0.119 175.416 175.510 0.041 0.000 1.304 146 N CA 0.873 53.944 53.050 0.035 0.000 0.851 146 N CB 0.202 38.704 38.487 0.025 0.000 1.070 146 N HN 0.326 nan 8.380 nan 0.000 0.483 150 R N 1.357 121.926 120.500 0.116 0.000 2.594 150 R HA 0.311 4.651 4.340 -0.000 0.000 0.272 150 R C 0.701 177.109 176.300 0.180 0.000 1.074 150 R CA -0.228 55.969 56.100 0.161 0.000 1.105 150 R CB 0.497 30.910 30.300 0.188 0.000 1.008 150 R HN 0.440 nan 8.270 nan 0.000 0.472 151 L N 4.743 126.108 121.223 0.237 0.000 2.506 151 L HA 0.238 4.578 4.340 -0.000 0.000 0.199 151 L C -1.062 175.991 176.870 0.305 0.000 1.178 151 L CA -0.447 54.549 54.840 0.259 0.000 0.868 151 L CB -0.179 42.080 42.059 0.333 0.000 1.451 151 L HN 0.685 nan 8.230 nan 0.000 0.526 152 P HA -0.252 nan 4.420 nan 0.000 0.238 152 P C -0.439 176.757 177.300 -0.173 0.000 1.168 152 P CA 0.709 63.488 63.100 -0.535 0.000 0.768 152 P CB -0.969 30.231 31.700 -0.833 0.000 0.834 153 F N -3.324 116.707 119.950 0.134 0.000 2.803 153 F HA -0.128 4.399 4.527 -0.000 0.000 0.323 153 F C -1.695 174.329 175.800 0.372 0.000 1.033 153 F CA -0.854 57.285 58.000 0.233 0.000 1.066 153 F CB -2.832 36.284 39.000 0.194 0.000 1.283 153 F HN 0.180 nan 8.300 nan 0.000 0.816 154 P HA 0.223 nan 4.420 nan 0.000 0.271 154 P C 0.087 177.506 177.300 0.199 0.000 1.218 154 P CA -0.401 62.906 63.100 0.345 0.000 0.780 154 P CB 1.537 33.370 31.700 0.222 0.000 0.901 155 L N 3.425 124.660 121.223 0.020 0.000 2.513 155 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 155 L C 0.421 177.128 176.870 -0.272 0.000 1.187 155 L CA 0.818 55.362 54.840 -0.493 0.000 0.895 155 L CB -0.523 41.234 42.059 -0.503 0.000 1.147 155 L HN 0.294 nan 8.230 nan 0.000 0.483 156 K N 4.314 124.537 120.400 -0.295 0.000 2.139 156 K HA 0.534 4.854 4.320 -0.000 0.000 0.243 156 K C -0.922 175.589 176.600 -0.149 0.000 0.983 156 K CA -0.765 55.445 56.287 -0.128 0.000 0.890 156 K CB 1.608 34.074 32.500 -0.055 0.000 1.090 156 K HN 0.775 nan 8.250 nan 0.000 0.445 157 Q N -0.683 119.101 119.800 -0.027 0.000 2.462 157 Q HA 0.692 5.032 4.340 -0.000 0.000 0.285 157 Q C -1.790 174.289 176.000 0.131 0.000 1.035 157 Q CA -1.013 54.793 55.803 0.005 0.000 0.799 157 Q CB 2.355 31.188 28.738 0.158 0.000 1.452 157 Q HN 0.325 nan 8.270 nan 0.000 0.404 158 V N 0.944 120.966 119.914 0.181 0.000 2.852 158 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 158 V C -1.636 174.437 176.094 -0.035 0.000 1.205 158 V CA -0.671 61.708 62.300 0.132 0.000 0.940 158 V CB 2.152 33.992 31.823 0.029 0.000 1.047 158 V HN 0.854 nan 8.190 nan 0.000 0.429 159 K N 5.490 125.715 120.400 -0.292 0.000 2.312 159 K HA 0.638 4.958 4.320 -0.000 0.000 0.287 159 K C -0.774 175.551 176.600 -0.458 0.000 1.062 159 K CA -0.256 55.455 56.287 -0.959 0.000 0.934 159 K CB 1.205 33.114 32.500 -0.986 0.000 1.027 159 K HN 0.791 nan 8.250 nan 0.000 0.478 160 V N 2.004 121.668 119.914 -0.417 0.000 2.680 160 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 160 V C -2.611 173.349 176.094 -0.224 0.000 1.052 160 V CA -2.585 59.572 62.300 -0.238 0.000 0.908 160 V CB 1.245 32.971 31.823 -0.161 0.000 1.001 160 V HN 0.731 nan 8.190 nan 0.000 0.431 161 P HA 0.434 nan 4.420 nan 0.000 0.285 161 P C -0.404 176.832 177.300 -0.107 0.000 1.259 161 P CA -0.278 62.749 63.100 -0.121 0.000 0.794 161 P CB 1.019 32.667 31.700 -0.086 0.000 0.940 162 I N 1.668 122.181 120.570 -0.094 0.000 2.395 162 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 162 I C 0.183 176.273 176.117 -0.045 0.000 1.023 162 I CA -0.627 60.626 61.300 -0.079 0.000 1.350 162 I CB 0.561 38.535 38.000 -0.044 0.000 1.409 162 I HN 0.387 nan 8.210 nan 0.000 0.507 163 M N 5.018 124.593 119.600 -0.041 0.000 2.383 163 M HA 0.398 4.878 4.480 -0.000 0.000 0.325 163 M C -0.241 176.042 176.300 -0.028 0.000 1.092 163 M CA -0.430 54.848 55.300 -0.036 0.000 0.961 163 M CB 2.057 34.634 32.600 -0.038 0.000 1.672 163 M HN 0.614 nan 8.290 nan 0.000 0.438 164 E N 2.401 122.582 120.200 -0.032 0.000 2.437 164 E HA -0.072 4.278 4.350 -0.000 0.000 0.263 164 E C 0.123 176.711 176.600 -0.020 0.000 1.030 164 E CA -0.006 56.395 56.400 0.002 0.000 0.934 164 E CB 0.521 30.226 29.700 0.009 0.000 0.943 164 E HN 0.690 nan 8.360 nan 0.000 0.444 165 N N 1.911 120.648 118.700 0.062 0.000 2.025 165 N HA -0.213 4.527 4.740 -0.000 0.000 0.194 165 N C 1.721 177.259 175.510 0.048 0.000 1.044 165 N CA 1.579 54.659 53.050 0.050 0.000 0.851 165 N CB -0.306 38.230 38.487 0.082 0.000 1.036 165 N HN 0.600 nan 8.380 nan 0.000 0.422 166 H N -0.177 118.901 119.070 0.013 0.000 2.422 166 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 166 H C 1.963 177.304 175.328 0.022 0.000 1.098 166 H CA 1.113 57.172 56.048 0.018 0.000 1.315 166 H CB -0.665 29.108 29.762 0.019 0.000 1.382 166 H HN 0.280 nan 8.280 nan 0.000 0.523 167 I N 0.458 120.708 120.570 -0.533 0.000 2.333 167 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 167 I C 3.065 179.109 176.117 -0.121 0.000 1.106 167 I CA 0.906 61.988 61.300 -0.362 0.000 1.411 167 I CB -0.314 37.461 38.000 -0.376 0.000 1.082 167 I HN 0.336 nan 8.210 nan 0.000 0.420 168 c N 0.858 119.407 118.600 -0.084 0.000 2.429 168 c HA -0.213 4.356 4.570 -0.000 0.000 0.277 168 c C 2.629 176.747 174.090 0.045 0.000 1.262 168 c CA 1.730 58.056 56.329 -0.005 0.000 1.733 168 c CB -0.903 41.582 42.510 -0.042 0.000 2.010 168 c HN 0.575 nan 8.230 nan 0.000 0.483 169 D N 0.464 120.868 120.400 0.007 0.000 2.092 169 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 169 D C 2.252 178.608 176.300 0.095 0.000 0.994 169 D CA 2.162 56.187 54.000 0.041 0.000 0.828 169 D CB -0.279 40.548 40.800 0.046 0.000 0.963 169 D HN 0.526 nan 8.370 nan 0.000 0.450 170 A N 0.337 123.194 122.820 0.061 0.000 1.978 170 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 170 A C 2.126 179.750 177.584 0.066 0.000 1.170 170 A CA 1.465 53.537 52.037 0.058 0.000 0.636 170 A CB -0.448 18.570 19.000 0.031 0.000 0.810 170 A HN 0.197 nan 8.150 nan 0.000 0.448 171 K N -1.715 118.730 120.400 0.076 0.000 2.097 171 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 171 K C 1.788 178.438 176.600 0.084 0.000 1.050 171 K CA 1.278 57.603 56.287 0.063 0.000 0.938 171 K CB -0.338 32.197 32.500 0.060 0.000 0.718 171 K HN 0.585 nan 8.250 nan 0.000 0.442 172 Y N 1.439 121.729 120.300 -0.016 0.000 2.113 172 Y HA -0.158 4.392 4.550 -0.000 0.000 0.269 172 Y C 1.116 177.028 175.900 0.019 0.000 1.098 172 Y CA 0.850 58.950 58.100 -0.000 0.000 1.083 172 Y CB -0.616 37.850 38.460 0.011 0.000 0.997 172 Y HN -0.105 nan 8.280 nan 0.000 0.476 173 V N 2.523 122.460 119.914 0.038 0.000 4.015 173 V HA -0.329 3.791 4.120 -0.000 0.000 0.524 173 V C -0.037 176.085 176.094 0.047 0.000 0.686 173 V CA -0.231 62.091 62.300 0.036 0.000 2.034 173 V CB -0.223 31.619 31.823 0.032 0.000 2.413 173 V HN 0.439 nan 8.190 nan 0.000 0.515 174 R N 5.077 125.604 120.500 0.044 0.000 2.449 174 R HA 0.383 4.723 4.340 -0.000 0.000 0.296 174 R C 1.193 177.529 176.300 0.059 0.000 1.047 174 R CA 0.417 56.547 56.100 0.050 0.000 1.018 174 R CB 0.587 30.912 30.300 0.041 0.000 0.962 174 R HN 0.864 nan 8.270 nan 0.000 0.428 175 I N 2.179 122.795 120.570 0.076 0.000 2.899 175 I HA -0.011 4.159 4.170 -0.000 0.000 0.257 175 I C 0.346 176.525 176.117 0.104 0.000 1.115 175 I CA 0.405 61.775 61.300 0.115 0.000 1.451 175 I CB 0.349 38.452 38.000 0.172 0.000 1.251 175 I HN 0.240 nan 8.210 nan 0.000 0.456 176 V N 4.882 124.795 119.914 -0.002 0.000 2.372 176 V HA 0.196 4.316 4.120 -0.000 0.000 0.261 176 V C 0.390 176.489 176.094 0.009 0.000 1.055 176 V CA -0.466 61.801 62.300 -0.055 0.000 0.930 176 V CB 0.255 31.968 31.823 -0.184 0.000 1.031 176 V HN 0.231 nan 8.190 nan 0.000 0.479 177 R N 2.967 123.488 120.500 0.035 0.000 2.580 177 R HA 0.277 4.617 4.340 -0.000 0.000 0.267 177 R C 0.661 176.954 176.300 -0.011 0.000 1.125 177 R CA -0.711 55.395 56.100 0.010 0.000 1.188 177 R CB 0.637 30.932 30.300 -0.008 0.000 1.155 177 R HN 0.528 nan 8.270 nan 0.000 0.586 178 D N 1.145 121.535 120.400 -0.018 0.000 2.178 178 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 178 D C 0.944 177.200 176.300 -0.074 0.000 0.980 178 D CA 1.464 55.471 54.000 0.011 0.000 0.842 178 D CB -0.116 40.739 40.800 0.091 0.000 0.948 178 D HN 0.560 nan 8.370 nan 0.000 0.472 179 D N -0.324 119.857 120.400 -0.365 0.000 2.325 179 D HA -0.038 4.602 4.640 -0.000 0.000 0.234 179 D C 0.578 176.806 176.300 -0.119 0.000 1.122 179 D CA 0.040 53.684 54.000 -0.594 0.000 0.850 179 D CB -0.167 39.934 40.800 -1.164 0.000 0.921 179 D HN 0.182 nan 8.370 nan 0.000 0.513 180 M N -0.023 119.559 119.600 -0.031 0.000 2.761 180 M HA 0.558 5.038 4.480 -0.000 0.000 0.305 180 M C -0.928 175.395 176.300 0.038 0.000 1.235 180 M CA -1.138 54.184 55.300 0.036 0.000 0.850 180 M CB 3.138 35.767 32.600 0.048 0.000 1.744 180 M HN -0.081 nan 8.290 nan 0.000 0.480 181 L N -0.098 121.152 121.223 0.045 0.000 2.466 181 L HA 0.699 5.039 4.340 -0.000 0.000 0.258 181 L C -1.899 174.990 176.870 0.033 0.000 0.973 181 L CA -0.437 54.418 54.840 0.025 0.000 0.826 181 L CB 2.131 44.191 42.059 0.000 0.000 1.372 181 L HN 0.852 nan 8.230 nan 0.000 0.409 182 c N 3.055 121.647 118.600 -0.014 0.000 2.493 182 c HA 1.035 5.605 4.570 -0.000 0.000 0.326 182 c C -0.022 174.043 174.090 -0.043 0.000 1.200 182 c CA -0.344 55.985 56.329 -0.000 0.000 1.739 182 c CB 0.980 43.465 42.510 -0.042 0.000 2.300 182 c HN 0.948 nan 8.230 nan 0.000 0.500 183 A N 1.525 124.354 122.820 0.015 0.000 2.594 183 A HA 0.902 5.222 4.320 -0.000 0.000 0.296 183 A C -0.487 177.115 177.584 0.030 0.000 1.056 183 A CA 0.409 52.409 52.037 -0.061 0.000 0.693 183 A CB 0.827 19.654 19.000 -0.288 0.000 1.278 183 A HN 2.664 nan 8.150 nan 0.000 0.408 184 G N 0.935 109.720 108.800 -0.024 0.000 2.515 184 G HA2 0.481 4.441 3.960 -0.000 0.000 0.686 184 G HA3 0.481 4.441 3.960 -0.000 0.000 0.686 184 G C -1.014 173.876 174.900 -0.017 0.000 1.274 184 G CA 0.150 45.243 45.100 -0.011 0.000 0.874 184 G HN 2.395 nan 8.290 nan 0.000 0.631 185 N N -2.775 115.912 118.700 -0.021 0.000 3.343 185 N HA 0.688 5.428 4.740 -0.000 0.000 0.330 185 N C 1.180 176.679 175.510 -0.020 0.000 1.560 185 N CA 0.458 53.495 53.050 -0.023 0.000 0.752 185 N CB 0.219 38.689 38.487 -0.028 0.000 1.863 185 N HN 1.112 nan 8.380 nan 0.000 0.636 186 T N -3.321 111.220 114.554 -0.021 0.000 3.163 186 T HA 0.138 4.488 4.350 -0.000 0.000 0.260 186 T C 0.965 175.657 174.700 -0.012 0.000 1.156 186 T CA 0.791 62.880 62.100 -0.019 0.000 1.072 186 T CB -0.225 68.630 68.868 -0.021 0.000 0.937 186 T HN 0.486 nan 8.240 nan 0.000 0.528 187 R N -0.242 120.250 120.500 -0.012 0.000 2.453 187 R HA 0.316 4.656 4.340 -0.000 0.000 0.233 187 R C -0.122 176.175 176.300 -0.005 0.000 0.895 187 R CA -0.147 55.950 56.100 -0.006 0.000 1.028 187 R CB 0.798 31.095 30.300 -0.005 0.000 1.255 187 R HN 0.258 nan 8.270 nan 0.000 0.571 188 R N 0.549 121.041 120.500 -0.013 0.000 2.483 188 R HA 0.353 4.693 4.340 -0.000 0.000 0.303 188 R C -1.439 174.856 176.300 -0.008 0.000 0.987 188 R CA -0.591 55.500 56.100 -0.015 0.000 0.881 188 R CB 1.684 31.960 30.300 -0.040 0.000 1.177 188 R HN -0.140 nan 8.270 nan 0.000 0.451 189 D N 0.048 120.451 120.400 0.005 0.000 2.665 189 D HA 0.310 4.950 4.640 -0.000 0.000 0.287 189 D C -0.969 175.344 176.300 0.021 0.000 1.266 189 D CA -0.396 53.615 54.000 0.018 0.000 0.830 189 D CB 2.435 43.239 40.800 0.006 0.000 1.356 189 D HN 0.230 nan 8.370 nan 0.000 0.437 190 S N -0.468 115.241 115.700 0.015 0.000 2.672 190 S HA 0.780 5.250 4.470 -0.000 0.000 0.276 190 S C -0.717 173.874 174.600 -0.014 0.000 1.207 190 S CA -0.307 57.886 58.200 -0.012 0.000 1.002 190 S CB 0.843 63.980 63.200 -0.106 0.000 0.998 190 S HN 0.502 nan 8.310 nan 0.000 0.542 191 c N 1.340 119.944 118.600 0.007 0.000 3.306 191 c HA 0.453 5.023 4.570 -0.000 0.000 0.335 191 c C -1.383 172.746 174.090 0.066 0.000 1.382 191 c CA -0.888 55.459 56.329 0.031 0.000 1.254 191 c CB 1.153 43.689 42.510 0.044 0.000 1.555 191 c HN 1.067 nan 8.230 nan 0.000 0.463 192 Q N 1.667 121.516 119.800 0.082 0.000 2.368 192 Q HA 0.376 4.716 4.340 -0.000 0.000 0.331 192 Q C 0.950 177.041 176.000 0.151 0.000 1.086 192 Q CA 1.696 57.569 55.803 0.117 0.000 1.031 192 Q CB 0.083 28.888 28.738 0.111 0.000 1.125 192 Q HN 2.212 nan 8.270 nan 0.000 0.389 193 G N 2.692 111.601 108.800 0.182 0.000 2.258 193 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.233 193 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.233 193 G C 0.488 175.558 174.900 0.284 0.000 1.006 193 G CA 0.187 45.443 45.100 0.261 0.000 0.620 193 G HN 0.687 nan 8.290 nan 0.000 0.511 194 D N 0.974 121.476 120.400 0.170 0.000 2.333 194 D HA 0.204 4.844 4.640 -0.000 0.000 0.208 194 D C 1.408 177.754 176.300 0.076 0.000 0.984 194 D CA 0.723 54.793 54.000 0.117 0.000 0.873 194 D CB 0.061 40.890 40.800 0.049 0.000 0.935 194 D HN 0.342 nan 8.370 nan 0.000 0.521 195 S N -0.474 115.276 115.700 0.083 0.000 2.599 195 S HA 0.225 4.695 4.470 -0.000 0.000 0.303 195 S C 1.552 176.132 174.600 -0.034 0.000 1.267 195 S CA 1.005 59.242 58.200 0.062 0.000 1.055 195 S CB 0.666 63.972 63.200 0.177 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.381 111.149 108.800 -0.053 0.000 2.284 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 196 G C 0.495 175.388 174.900 -0.012 0.000 1.012 196 G CA 0.149 45.204 45.100 -0.075 0.000 0.618 196 G HN 1.136 nan 8.290 nan 0.000 0.521 197 G N 0.826 109.635 108.800 0.015 0.000 2.611 197 G HA2 0.606 4.566 3.960 -0.000 0.000 0.273 197 G HA3 0.606 4.566 3.960 -0.000 0.000 0.273 197 G C -2.165 172.758 174.900 0.038 0.000 1.305 197 G CA -0.095 45.025 45.100 0.034 0.000 1.010 197 G HN 0.446 nan 8.290 nan 0.000 0.509 198 P HA 0.428 nan 4.420 nan 0.000 0.290 198 P C -1.262 176.016 177.300 -0.037 0.000 1.283 198 P CA -0.797 62.296 63.100 -0.011 0.000 0.869 198 P CB 2.101 33.769 31.700 -0.055 0.000 1.100 199 L N 3.558 124.734 121.223 -0.078 0.000 2.319 199 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 199 L C -0.926 175.816 176.870 -0.213 0.000 1.005 199 L CA -0.803 53.918 54.840 -0.199 0.000 0.828 199 L CB 1.135 42.907 42.059 -0.480 0.000 1.227 199 L HN 0.232 nan 8.230 nan 0.000 0.415 200 V N 1.775 121.615 119.914 -0.123 0.000 2.680 200 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 200 V C -0.348 175.938 176.094 0.320 0.000 1.052 200 V CA -0.635 61.684 62.300 0.031 0.000 0.908 200 V CB 1.202 33.059 31.823 0.056 0.000 1.001 200 V HN 0.861 nan 8.190 nan 0.000 0.431 201 c N 3.040 121.882 118.600 0.403 0.000 2.561 201 c HA 0.689 5.259 4.570 -0.000 0.000 0.319 201 c C -0.011 174.380 174.090 0.503 0.000 1.198 201 c CA -0.794 55.837 56.329 0.504 0.000 1.665 201 c CB 1.526 44.259 42.510 0.372 0.000 2.258 201 c HN 1.069 nan 8.230 nan 0.000 0.493 202 K N 1.657 122.190 120.400 0.222 0.000 2.263 202 K HA 0.559 4.879 4.320 -0.000 0.000 0.282 202 K C -1.189 175.370 176.600 -0.069 0.000 1.089 202 K CA 0.006 56.119 56.287 -0.289 0.000 0.907 202 K CB 0.262 32.366 32.500 -0.660 0.000 1.148 202 K HN 0.554 nan 8.250 nan 0.000 0.470 203 V N 5.834 125.726 119.914 -0.037 0.000 2.378 203 V HA 0.222 4.342 4.120 -0.000 0.000 0.288 203 V C -0.039 176.020 176.094 -0.058 0.000 1.016 203 V CA -1.004 61.284 62.300 -0.021 0.000 0.840 203 V CB 1.194 33.023 31.823 0.010 0.000 0.994 203 V HN 1.028 nan 8.190 nan 0.000 0.431 204 N N 4.157 122.819 118.700 -0.063 0.000 2.696 204 N HA -0.196 4.544 4.740 -0.000 0.000 0.256 204 N C 1.128 176.595 175.510 -0.071 0.000 1.031 204 N CA 1.179 54.194 53.050 -0.058 0.000 0.730 204 N CB -0.609 37.852 38.487 -0.044 0.000 0.894 204 N HN 1.520 nan 8.380 nan 0.000 0.544 205 G N -0.573 108.163 108.800 -0.107 0.000 2.203 205 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 205 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 205 G C 0.082 174.897 174.900 -0.143 0.000 1.012 205 G CA 1.454 46.478 45.100 -0.126 0.000 0.749 205 G HN 1.230 nan 8.290 nan 0.000 0.512 206 T N -1.921 112.532 114.554 -0.168 0.000 3.105 206 T HA 0.466 4.816 4.350 -0.000 0.000 0.321 206 T C -0.425 174.225 174.700 -0.083 0.000 1.135 206 T CA -0.624 61.413 62.100 -0.106 0.000 1.053 206 T CB 0.690 69.563 68.868 0.010 0.000 1.133 206 T HN 0.498 nan 8.240 nan 0.000 0.463 207 W N 4.243 125.623 121.300 0.132 0.000 2.308 207 W HA 0.528 5.188 4.660 -0.000 0.000 0.324 207 W C 0.032 176.564 176.519 0.021 0.000 1.387 207 W CA -0.772 56.645 57.345 0.120 0.000 1.250 207 W CB 0.455 30.014 29.460 0.165 0.000 1.257 207 W HN 0.467 nan 8.180 nan 0.000 0.554 208 L N 3.165 124.585 121.223 0.329 0.000 2.362 208 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 208 L C 0.132 177.062 176.870 0.099 0.000 0.998 208 L CA -1.149 53.820 54.840 0.216 0.000 0.820 208 L CB 1.792 44.055 42.059 0.340 0.000 1.270 208 L HN 0.340 nan 8.230 nan 0.000 0.415 209 Q N 1.753 121.533 119.800 -0.034 0.000 2.369 209 Q HA 0.233 4.573 4.340 -0.000 0.000 0.247 209 Q C 0.629 176.541 176.000 -0.147 0.000 1.083 209 Q CA -0.078 55.644 55.803 -0.136 0.000 0.905 209 Q CB 1.417 30.056 28.738 -0.164 0.000 1.305 209 Q HN 0.872 nan 8.270 nan 0.000 0.465 210 A N 3.394 125.963 122.820 -0.418 0.000 1.929 210 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 210 A C 0.848 178.231 177.584 -0.335 0.000 1.176 210 A CA 1.281 52.858 52.037 -0.766 0.000 0.628 210 A CB 0.115 18.101 19.000 -1.689 0.000 0.816 210 A HN 0.730 nan 8.150 nan 0.000 0.444 211 G N -2.631 106.025 108.800 -0.240 0.000 2.727 211 G HA2 0.503 4.463 3.960 -0.000 0.000 0.289 211 G HA3 0.503 4.463 3.960 -0.000 0.000 0.289 211 G C -1.692 173.251 174.900 0.072 0.000 1.418 211 G CA -0.203 44.872 45.100 -0.042 0.000 0.818 211 G HN 0.344 nan 8.290 nan 0.000 0.486 212 V N 0.481 120.492 119.914 0.161 0.000 2.487 212 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 212 V C 0.281 176.452 176.094 0.128 0.000 1.028 212 V CA -0.727 61.648 62.300 0.125 0.000 0.860 212 V CB 1.582 33.439 31.823 0.057 0.000 0.991 212 V HN 0.612 nan 8.190 nan 0.000 0.427 213 V N 4.188 124.137 119.914 0.059 0.000 2.539 213 V HA 0.032 4.152 4.120 -0.000 0.000 0.300 213 V C 1.137 177.177 176.094 -0.090 0.000 1.019 213 V CA 1.407 63.580 62.300 -0.211 0.000 1.160 213 V CB 0.746 32.488 31.823 -0.135 0.000 0.901 213 V HN 1.093 nan 8.190 nan 0.000 0.481 214 S N 5.095 120.704 115.700 -0.152 0.000 3.142 214 S HA 0.352 4.822 4.470 -0.000 0.000 0.223 214 S C 0.068 174.782 174.600 0.189 0.000 0.939 214 S CA 0.214 58.486 58.200 0.121 0.000 0.826 214 S CB 0.485 63.807 63.200 0.204 0.000 0.823 214 S HN 0.900 nan 8.310 nan 0.000 0.612 215 W N -0.065 121.133 121.300 -0.169 0.000 2.798 215 W HA 0.595 5.254 4.660 -0.000 0.000 0.434 215 W C -0.449 176.014 176.519 -0.093 0.000 1.055 215 W CA -0.240 57.018 57.345 -0.144 0.000 1.205 215 W CB 0.209 29.581 29.460 -0.146 0.000 1.460 215 W HN 0.733 nan 8.180 nan 0.000 0.609 216 G N 0.247 109.019 108.800 -0.046 0.000 2.336 216 G HA2 0.298 4.258 3.960 -0.000 0.000 0.300 216 G HA3 0.298 4.258 3.960 -0.000 0.000 0.300 216 G C -1.898 173.099 174.900 0.161 0.000 1.375 216 G CA -0.933 44.031 45.100 -0.226 0.000 0.885 216 G HN 0.580 nan 8.290 nan 0.000 0.599 220 c N 1.141 119.740 118.600 -0.001 0.000 3.206 220 c HA 0.787 5.357 4.570 -0.000 0.000 0.206 220 c C -0.392 173.693 174.090 -0.009 0.000 1.836 220 c CA -0.636 55.690 56.329 -0.004 0.000 1.382 220 c CB -1.105 41.411 42.510 0.010 0.000 2.405 220 c HN 0.596 nan 8.230 nan 0.000 0.516 221 Q N 0.261 120.038 119.800 -0.040 0.000 2.920 221 Q HA 0.159 4.499 4.340 -0.000 0.000 0.255 221 Q C -3.137 172.822 176.000 -0.068 0.000 0.976 221 Q CA -0.819 54.953 55.803 -0.051 0.000 0.862 221 Q CB 0.562 29.263 28.738 -0.062 0.000 1.952 221 Q HN 0.031 nan 8.270 nan 0.000 0.489 222 P HA 0.041 nan 4.420 nan 0.000 0.262 222 P C -0.385 176.857 177.300 -0.098 0.000 1.182 222 P CA 0.685 63.746 63.100 -0.065 0.000 0.761 222 P CB 0.001 31.670 31.700 -0.051 0.000 0.795 223 N N 0.763 119.411 118.700 -0.088 0.000 2.714 223 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 223 N C -0.391 174.989 175.510 -0.216 0.000 1.117 223 N CA 0.358 53.341 53.050 -0.112 0.000 0.719 223 N CB -0.741 37.683 38.487 -0.105 0.000 1.081 223 N HN 0.387 nan 8.380 nan 0.000 0.557 224 R N -0.930 119.448 120.500 -0.204 0.000 2.674 224 R HA 0.282 4.622 4.340 -0.000 0.000 0.270 224 R C -2.714 173.566 176.300 -0.033 0.000 1.492 224 R CA -1.399 54.505 56.100 -0.328 0.000 1.624 224 R CB 0.512 30.580 30.300 -0.387 0.000 1.307 224 R HN 0.128 nan 8.270 nan 0.000 0.683 225 P HA -0.002 nan 4.420 nan 0.000 0.269 225 P C 0.654 177.984 177.300 0.050 0.000 1.217 225 P CA 0.122 63.265 63.100 0.070 0.000 0.783 225 P CB 0.664 32.403 31.700 0.065 0.000 0.898 226 G N 1.501 110.315 108.800 0.023 0.000 2.483 226 G HA2 0.382 4.342 3.960 -0.000 0.000 0.248 226 G HA3 0.382 4.342 3.960 -0.000 0.000 0.248 226 G C -0.600 174.224 174.900 -0.126 0.000 1.248 226 G CA -0.213 44.837 45.100 -0.083 0.000 0.838 226 G HN 0.320 nan 8.290 nan 0.000 0.566 227 I N 1.116 121.418 120.570 -0.446 0.000 2.412 227 I HA 0.411 4.581 4.170 -0.000 0.000 0.296 227 I C -0.771 175.130 176.117 -0.360 0.000 0.987 227 I CA -1.465 59.578 61.300 -0.428 0.000 1.180 227 I CB 1.140 38.553 38.000 -0.978 0.000 1.340 227 I HN 0.337 nan 8.210 nan 0.000 0.455 228 Y N 2.353 122.563 120.300 -0.150 0.000 2.499 228 Y HA 0.408 4.957 4.550 -0.000 0.000 0.347 228 Y C 0.668 176.560 175.900 -0.014 0.000 0.987 228 Y CA -1.001 57.060 58.100 -0.065 0.000 1.044 228 Y CB 1.554 39.962 38.460 -0.086 0.000 1.245 228 Y HN 0.395 nan 8.280 nan 0.000 0.461 229 T N 3.185 117.840 114.554 0.169 0.000 2.779 229 T HA 0.155 4.505 4.350 -0.000 0.000 0.296 229 T C 0.261 175.055 174.700 0.156 0.000 0.938 229 T CA -0.485 61.697 62.100 0.136 0.000 1.119 229 T CB -0.035 68.874 68.868 0.067 0.000 0.891 229 T HN 0.378 nan 8.240 nan 0.000 0.526 230 R N 3.636 124.234 120.500 0.163 0.000 2.399 230 R HA 0.114 4.454 4.340 -0.000 0.000 0.324 230 R C 1.159 177.598 176.300 0.231 0.000 1.030 230 R CA -0.252 55.942 56.100 0.157 0.000 0.984 230 R CB 0.025 30.415 30.300 0.150 0.000 0.961 230 R HN 0.523 nan 8.270 nan 0.000 0.433 231 V N 3.363 123.380 119.914 0.172 0.000 2.287 231 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 231 V C 2.494 178.715 176.094 0.213 0.000 1.053 231 V CA 2.457 64.876 62.300 0.197 0.000 1.027 231 V CB -0.784 31.109 31.823 0.116 0.000 0.646 231 V HN 0.984 nan 8.190 nan 0.000 0.447 232 T N -1.914 112.754 114.554 0.191 0.000 2.737 232 T HA -0.362 3.988 4.350 -0.000 0.000 0.269 232 T C 1.816 176.566 174.700 0.084 0.000 1.040 232 T CA 2.150 64.336 62.100 0.143 0.000 1.142 232 T CB -0.759 68.199 68.868 0.150 0.000 0.861 232 T HN 0.487 nan 8.240 nan 0.000 0.456 233 Y N 1.019 121.278 120.300 -0.069 0.000 2.639 233 Y HA 0.105 4.655 4.550 -0.000 0.000 0.297 233 Y C 0.677 176.186 175.900 -0.652 0.000 1.151 233 Y CA 0.071 57.966 58.100 -0.342 0.000 1.335 233 Y CB -0.102 38.093 38.460 -0.441 0.000 0.994 233 Y HN 0.347 nan 8.280 nan 0.000 0.548 234 Y N -2.232 118.208 120.300 0.233 0.000 2.738 234 Y HA 0.176 4.726 4.550 -0.000 0.000 0.249 234 Y C 1.348 177.361 175.900 0.187 0.000 1.157 234 Y CA -0.571 57.680 58.100 0.252 0.000 1.189 234 Y CB -0.156 38.459 38.460 0.258 0.000 1.262 234 Y HN -0.060 nan 8.280 nan 0.000 0.554 235 L N -0.279 121.012 121.223 0.113 0.000 2.042 235 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 235 L C 1.675 178.464 176.870 -0.135 0.000 1.076 235 L CA 1.586 56.371 54.840 -0.092 0.000 0.749 235 L CB -0.188 41.843 42.059 -0.047 0.000 0.893 235 L HN 0.206 nan 8.230 nan 0.000 0.432 236 D N -0.912 119.483 120.400 -0.008 0.000 2.116 236 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 236 D C 1.645 177.810 176.300 -0.224 0.000 0.998 236 D CA 1.288 55.233 54.000 -0.092 0.000 0.836 236 D CB -0.265 40.511 40.800 -0.040 0.000 0.951 236 D HN 0.404 nan 8.370 nan 0.000 0.449 237 W N 1.285 122.553 121.300 -0.054 0.000 2.379 237 W HA -0.054 4.606 4.660 -0.000 0.000 0.307 237 W C 2.163 178.758 176.519 0.126 0.000 1.200 237 W CA 1.084 58.521 57.345 0.153 0.000 1.297 237 W CB -0.430 29.290 29.460 0.434 0.000 1.140 237 W HN -0.118 nan 8.180 nan 0.000 0.507 238 I N -0.047 120.632 120.570 0.183 0.000 2.118 238 I HA -0.415 3.755 4.170 -0.000 0.000 0.241 238 I C 2.364 178.329 176.117 -0.255 0.000 1.070 238 I CA 1.683 62.919 61.300 -0.107 0.000 1.327 238 I CB -1.052 36.883 38.000 -0.109 0.000 1.034 238 I HN 0.043 nan 8.210 nan 0.000 0.405 239 H N -0.273 118.696 119.070 -0.170 0.000 2.518 239 H HA -0.143 4.413 4.556 -0.000 0.000 0.289 239 H C 2.107 177.249 175.328 -0.310 0.000 1.051 239 H CA 1.157 57.065 56.048 -0.233 0.000 1.280 239 H CB -0.703 28.947 29.762 -0.186 0.000 1.380 239 H HN 0.555 nan 8.280 nan 0.000 0.566 240 H N -1.156 117.759 119.070 -0.258 0.000 2.421 240 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 240 H C 1.196 176.076 175.328 -0.746 0.000 1.087 240 H CA 1.426 57.164 56.048 -0.517 0.000 1.330 240 H CB 0.245 29.562 29.762 -0.742 0.000 1.388 240 H HN 0.358 nan 8.280 nan 0.000 0.526 241 Y N -0.935 119.143 120.300 -0.371 0.000 2.539 241 Y HA 0.097 4.647 4.550 -0.000 0.000 0.284 241 Y C 0.826 176.209 175.900 -0.862 0.000 1.134 241 Y CA -0.080 57.670 58.100 -0.583 0.000 1.251 241 Y CB 0.470 38.449 38.460 -0.802 0.000 1.260 241 Y HN -0.039 nan 8.280 nan 0.000 0.528 242 V N 1.577 121.037 119.914 -0.758 0.000 2.407 242 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 242 V C -2.733 173.177 176.094 -0.307 0.000 1.037 242 V CA -2.753 59.017 62.300 -0.883 0.000 0.900 242 V CB 1.138 32.383 31.823 -0.964 0.000 0.983 242 V HN -0.086 nan 8.190 nan 0.000 0.459 243 P HA 0.512 nan 4.420 nan 0.000 0.265 243 P C -0.190 177.147 177.300 0.062 0.000 1.187 243 P CA 0.744 63.832 63.100 -0.019 0.000 0.766 243 P CB 0.302 32.058 31.700 0.094 0.000 0.820 244 K N 0.000 120.384 120.400 -0.027 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 nan 56.287 nan 0.000 0.838 244 K CB 0.000 nan 32.500 nan 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543