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 2a70_1_A DATA FIRST_RESID 6 DATA SEQUENCE GSDASKLSSD YSLPDLINTR KVPNNWQTGE QASLEEGRIV LTSNQNSKGS DATA SEQUENCE LWLKQGFDLK DSFTMEWTFR SVGYSGQTDG GISFWFVQDS NIPRDKQLYN DATA SEQUENCE GPVNYDGLQL LVDNNGPLGP TLRGQLNDGQ KPVDKTKIYD QSFAScLMGY DATA SEQUENCE QDSSVPSTIR VTYDLEDDNL LKVQVDNKVc FQTRKVRFPS GSYRIGVTAQ DATA SEQUENCE NGAVNNNAES FEIFKMQFFN GV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 6 G C 0.000 174.729 174.900 -0.285 0.000 0.946 6 G CA 0.000 44.986 45.100 -0.190 0.000 0.502 7 S N -0.144 115.290 115.700 -0.443 0.000 2.549 7 S HA 0.475 4.947 4.470 0.004 0.000 0.283 7 S C -0.335 173.985 174.600 -0.467 0.000 1.320 7 S CA 0.341 58.035 58.200 -0.844 0.000 1.058 7 S CB 1.278 63.729 63.200 -1.247 0.000 0.882 7 S HN 0.730 nan 8.310 nan 0.000 0.498 8 D N -0.138 120.077 120.400 -0.309 0.000 2.857 8 D HA 0.578 5.220 4.640 0.004 0.000 0.227 8 D C 0.523 176.930 176.300 0.177 0.000 1.192 8 D CA -0.421 53.559 54.000 -0.033 0.000 0.857 8 D CB 1.064 41.857 40.800 -0.013 0.000 1.645 8 D HN 0.359 nan 8.370 nan 0.000 0.482 9 A N 1.790 124.709 122.820 0.165 0.000 1.948 9 A HA -0.175 4.147 4.320 0.004 0.000 0.220 9 A C 1.974 179.659 177.584 0.169 0.000 1.177 9 A CA 2.320 54.471 52.037 0.191 0.000 0.636 9 A CB -0.911 18.157 19.000 0.112 0.000 0.815 9 A HN 0.652 nan 8.150 nan 0.000 0.449 10 S N -0.936 114.841 115.700 0.129 0.000 2.507 10 S HA -0.021 4.451 4.470 0.004 0.000 0.235 10 S C 1.387 176.070 174.600 0.138 0.000 0.988 10 S CA 1.239 59.503 58.200 0.107 0.000 0.944 10 S CB -0.165 63.080 63.200 0.074 0.000 0.762 10 S HN 0.628 nan 8.310 nan 0.000 0.526 11 K N 0.098 120.624 120.400 0.209 0.000 2.358 11 K HA 0.329 4.651 4.320 0.004 0.000 0.200 11 K C -0.141 176.655 176.600 0.327 0.000 1.030 11 K CA -0.362 56.080 56.287 0.257 0.000 1.097 11 K CB 0.164 32.810 32.500 0.243 0.000 0.862 11 K HN 0.308 nan 8.250 nan 0.000 0.534 12 L N 1.721 123.097 121.223 0.256 0.000 2.453 12 L HA 0.028 4.370 4.340 0.004 0.000 0.272 12 L C -0.016 176.864 176.870 0.017 0.000 1.182 12 L CA 0.557 55.355 54.840 -0.070 0.000 0.858 12 L CB 1.161 43.140 42.059 -0.132 0.000 1.120 12 L HN -0.155 nan 8.230 nan 0.000 0.474 13 S N 2.576 118.296 115.700 0.032 0.000 2.434 13 S HA 0.247 4.719 4.470 0.004 0.000 0.318 13 S C 1.145 175.781 174.600 0.059 0.000 1.062 13 S CA -0.338 57.944 58.200 0.138 0.000 1.116 13 S CB 0.658 64.059 63.200 0.334 0.000 0.977 13 S HN 0.864 nan 8.310 nan 0.000 0.480 14 S N 3.984 119.695 115.700 0.019 0.000 2.382 14 S HA -0.104 4.369 4.470 0.004 0.000 0.228 14 S C 1.243 175.802 174.600 -0.068 0.000 1.027 14 S CA 1.239 59.430 58.200 -0.015 0.000 0.991 14 S CB -0.251 62.942 63.200 -0.011 0.000 0.823 14 S HN 0.765 nan 8.310 nan 0.000 0.469 15 D N -0.105 120.206 120.400 -0.148 0.000 2.264 15 D HA -0.025 4.617 4.640 0.004 0.000 0.208 15 D C 0.461 176.352 176.300 -0.680 0.000 0.966 15 D CA 0.918 54.672 54.000 -0.410 0.000 0.864 15 D CB -0.061 40.402 40.800 -0.562 0.000 0.933 15 D HN 0.507 nan 8.370 nan 0.000 0.499 16 Y N -0.244 119.925 120.300 -0.219 0.000 2.584 16 Y HA 0.301 4.854 4.550 0.004 0.000 0.254 16 Y C 0.549 176.388 175.900 -0.102 0.000 1.177 16 Y CA -0.286 57.586 58.100 -0.380 0.000 1.216 16 Y CB 0.561 38.446 38.460 -0.958 0.000 1.172 16 Y HN -0.286 nan 8.280 nan 0.000 0.529 17 S N 0.715 116.492 115.700 0.128 0.000 2.681 17 S HA 0.548 5.020 4.470 0.004 0.000 0.299 17 S C -1.194 173.651 174.600 0.409 0.000 1.113 17 S CA -0.614 57.706 58.200 0.200 0.000 1.013 17 S CB 1.835 65.052 63.200 0.030 0.000 1.076 17 S HN 0.128 nan 8.310 nan 0.000 0.534 18 L N 3.355 124.685 121.223 0.179 0.000 2.356 18 L HA 0.492 4.834 4.340 0.004 0.000 0.264 18 L C -2.776 174.049 176.870 -0.075 0.000 1.029 18 L CA -1.946 52.843 54.840 -0.084 0.000 0.897 18 L CB 0.676 42.362 42.059 -0.622 0.000 1.256 18 L HN 0.296 nan 8.230 nan 0.000 0.444 19 P HA -0.022 nan 4.420 nan 0.000 0.268 19 P C -0.721 176.563 177.300 -0.027 0.000 1.208 19 P CA -0.125 62.966 63.100 -0.015 0.000 0.777 19 P CB 0.413 32.114 31.700 0.001 0.000 0.875 20 D N 1.904 122.299 120.400 -0.009 0.000 2.662 20 D HA -0.100 4.542 4.640 0.004 0.000 0.233 20 D C 0.844 177.124 176.300 -0.034 0.000 1.129 20 D CA 0.644 54.641 54.000 -0.006 0.000 0.851 20 D CB 0.434 41.234 40.800 0.001 0.000 1.152 20 D HN 0.301 nan 8.370 nan 0.000 0.507 21 L N 4.635 125.829 121.223 -0.048 0.000 2.599 21 L HA 0.060 4.402 4.340 0.004 0.000 0.230 21 L C 1.314 178.128 176.870 -0.093 0.000 1.141 21 L CA -0.511 54.291 54.840 -0.064 0.000 0.877 21 L CB -0.241 41.788 42.059 -0.051 0.000 1.009 21 L HN 0.458 nan 8.230 nan 0.000 0.447 22 I N 1.216 121.715 120.570 -0.118 0.000 2.845 22 I HA -0.185 3.988 4.170 0.004 0.000 0.296 22 I C 0.980 177.053 176.117 -0.073 0.000 1.216 22 I CA 0.738 61.965 61.300 -0.122 0.000 1.438 22 I CB -0.259 37.673 38.000 -0.112 0.000 1.342 22 I HN 0.374 nan 8.210 nan 0.000 0.577 23 N N 2.640 121.300 118.700 -0.066 0.000 2.693 23 N HA -0.197 4.545 4.740 0.004 0.000 0.249 23 N C -0.742 174.749 175.510 -0.030 0.000 1.119 23 N CA 0.834 53.859 53.050 -0.041 0.000 0.717 23 N CB -1.115 37.352 38.487 -0.034 0.000 1.071 23 N HN 0.681 nan 8.380 nan 0.000 0.555 24 T N -0.093 114.441 114.554 -0.033 0.000 2.749 24 T HA 0.277 4.629 4.350 0.004 0.000 0.287 24 T C 1.138 175.831 174.700 -0.011 0.000 0.970 24 T CA -0.464 61.624 62.100 -0.019 0.000 0.980 24 T CB 1.663 70.518 68.868 -0.022 0.000 0.924 24 T HN 0.135 nan 8.240 nan 0.000 0.456 25 R N 1.338 121.836 120.500 -0.003 0.000 2.254 25 R HA 0.174 4.516 4.340 0.004 0.000 0.195 25 R C 0.370 176.676 176.300 0.010 0.000 0.957 25 R CA 0.408 56.510 56.100 0.002 0.000 1.024 25 R CB 0.369 30.671 30.300 0.003 0.000 0.952 25 R HN 0.269 nan 8.270 nan 0.000 0.484 26 K N 0.821 121.230 120.400 0.015 0.000 2.422 26 K HA 0.269 4.591 4.320 0.004 0.000 0.251 26 K C -0.758 175.861 176.600 0.032 0.000 0.933 26 K CA -0.805 55.497 56.287 0.025 0.000 0.798 26 K CB 2.960 35.477 32.500 0.028 0.000 1.238 26 K HN -0.234 nan 8.250 nan 0.000 0.428 27 V N 3.737 123.678 119.914 0.046 0.000 2.599 27 V HA 0.019 4.141 4.120 0.004 0.000 0.300 27 V C -1.964 174.183 176.094 0.089 0.000 1.034 27 V CA -0.954 61.383 62.300 0.062 0.000 1.115 27 V CB -0.115 31.764 31.823 0.092 0.000 0.934 27 V HN 0.569 nan 8.190 nan 0.000 0.485 28 P HA 0.011 nan 4.420 nan 0.000 0.264 28 P C 0.686 178.106 177.300 0.201 0.000 1.183 28 P CA 0.223 63.409 63.100 0.144 0.000 0.763 28 P CB 0.349 32.152 31.700 0.172 0.000 0.807 29 N N 3.367 122.141 118.700 0.123 0.000 2.443 29 N HA -0.169 4.573 4.740 0.004 0.000 0.184 29 N C 1.123 176.674 175.510 0.068 0.000 1.037 29 N CA 1.028 54.129 53.050 0.086 0.000 0.896 29 N CB -0.346 38.165 38.487 0.040 0.000 0.959 29 N HN 0.331 nan 8.380 nan 0.000 0.442 30 N N -1.180 117.562 118.700 0.070 0.000 2.521 30 N HA -0.077 4.665 4.740 0.004 0.000 0.188 30 N C -0.605 174.792 175.510 -0.188 0.000 1.146 30 N CA 0.320 53.309 53.050 -0.102 0.000 0.893 30 N CB -0.282 38.082 38.487 -0.206 0.000 0.975 30 N HN 0.252 nan 8.380 nan 0.000 0.451 31 W N 0.165 121.482 121.300 0.028 0.000 2.799 31 W HA 0.524 5.186 4.660 0.003 0.000 0.349 31 W C -0.316 176.254 176.519 0.085 0.000 1.100 31 W CA -0.795 56.596 57.345 0.077 0.000 1.174 31 W CB 1.274 30.787 29.460 0.088 0.000 1.427 31 W HN -0.205 nan 8.180 nan 0.000 0.547 32 Q N 1.387 121.419 119.800 0.386 0.000 2.292 32 Q HA 0.420 4.762 4.340 0.004 0.000 0.270 32 Q C -0.328 175.851 176.000 0.300 0.000 1.024 32 Q CA -0.510 55.454 55.803 0.268 0.000 0.768 32 Q CB 1.483 30.330 28.738 0.182 0.000 1.250 32 Q HN 0.453 nan 8.270 nan 0.000 0.447 33 T N 0.335 115.021 114.554 0.221 0.000 2.899 33 T HA 0.828 5.180 4.350 0.004 0.000 0.295 33 T C 0.409 175.209 174.700 0.167 0.000 1.033 33 T CA -0.070 62.142 62.100 0.188 0.000 1.084 33 T CB 1.316 70.263 68.868 0.132 0.000 0.979 33 T HN 0.666 nan 8.240 nan 0.000 0.532 34 G N -0.067 108.830 108.800 0.162 0.000 2.694 34 G HA2 0.610 4.573 3.960 0.004 0.000 0.290 34 G HA3 0.610 4.573 3.960 0.004 0.000 0.290 34 G C -0.926 174.036 174.900 0.102 0.000 1.386 34 G CA -0.774 44.404 45.100 0.131 0.000 0.872 34 G HN 0.810 nan 8.290 nan 0.000 0.475 35 E N -1.028 119.218 120.200 0.076 0.000 3.229 35 E HA -0.227 4.125 4.350 0.004 0.000 0.354 35 E C 0.802 177.438 176.600 0.059 0.000 1.487 35 E CA 1.484 57.920 56.400 0.060 0.000 1.617 35 E CB -0.573 29.164 29.700 0.062 0.000 1.768 35 E HN 0.424 nan 8.360 nan 0.000 0.497 36 Q N 0.100 119.935 119.800 0.059 0.000 2.189 36 Q HA 0.525 4.868 4.340 0.004 0.000 0.221 36 Q C -0.420 175.618 176.000 0.063 0.000 0.848 36 Q CA 0.607 56.443 55.803 0.055 0.000 1.007 36 Q CB 1.005 29.772 28.738 0.048 0.000 1.116 36 Q HN 0.439 nan 8.270 nan 0.000 0.481 37 A N 1.686 124.550 122.820 0.072 0.000 2.462 37 A HA 0.409 4.731 4.320 0.004 0.000 0.243 37 A C 0.349 177.976 177.584 0.072 0.000 1.076 37 A CA 0.174 52.257 52.037 0.076 0.000 0.773 37 A CB 0.285 19.335 19.000 0.084 0.000 1.010 37 A HN 0.287 nan 8.150 nan 0.000 0.493 38 S N 1.148 116.889 115.700 0.069 0.000 2.537 38 S HA 0.522 4.994 4.470 0.004 0.000 0.270 38 S C -0.986 173.648 174.600 0.057 0.000 1.142 38 S CA -0.780 57.456 58.200 0.060 0.000 0.870 38 S CB 0.998 64.228 63.200 0.052 0.000 1.112 38 S HN 1.325 nan 8.310 nan 0.000 0.466 39 L N 2.484 123.736 121.223 0.048 0.000 2.369 39 L HA 0.551 4.893 4.340 0.004 0.000 0.279 39 L C -0.173 176.716 176.870 0.032 0.000 1.108 39 L CA 0.817 55.680 54.840 0.038 0.000 0.852 39 L CB -0.171 41.906 42.059 0.030 0.000 1.169 39 L HN 0.754 nan 8.230 nan 0.000 0.452 40 E N 2.648 122.867 120.200 0.032 0.000 2.334 40 E HA 0.223 4.575 4.350 0.004 0.000 0.256 40 E C -0.917 175.687 176.600 0.005 0.000 0.958 40 E CA -1.035 55.380 56.400 0.024 0.000 0.821 40 E CB 0.779 30.500 29.700 0.036 0.000 1.269 40 E HN 0.437 nan 8.360 nan 0.000 0.413 41 E N 0.117 120.315 120.200 -0.004 0.000 2.614 41 E HA 0.158 4.510 4.350 0.004 0.000 0.245 41 E C 0.735 177.298 176.600 -0.061 0.000 1.039 41 E CA 1.318 57.702 56.400 -0.027 0.000 0.948 41 E CB -0.699 28.986 29.700 -0.025 0.000 0.937 41 E HN 0.717 nan 8.360 nan 0.000 0.498 42 G N 4.181 112.930 108.800 -0.085 0.000 2.179 42 G HA2 -0.289 3.673 3.960 0.004 0.000 0.260 42 G HA3 -0.289 3.673 3.960 0.004 0.000 0.260 42 G C -0.038 174.751 174.900 -0.184 0.000 0.977 42 G CA 0.401 45.400 45.100 -0.169 0.000 0.641 42 G HN 0.782 nan 8.290 nan 0.000 0.533 43 R N -0.985 119.482 120.500 -0.055 0.000 2.709 43 R HA 0.585 4.927 4.340 0.004 0.000 0.270 43 R C -1.509 174.841 176.300 0.082 0.000 1.038 43 R CA -1.145 54.988 56.100 0.054 0.000 0.872 43 R CB 0.549 30.957 30.300 0.181 0.000 1.259 43 R HN 0.283 nan 8.270 nan 0.000 0.473 44 I N 2.097 122.735 120.570 0.114 0.000 2.315 44 I HA 0.221 4.393 4.170 0.004 0.000 0.291 44 I C -0.075 176.117 176.117 0.125 0.000 1.006 44 I CA -1.083 60.271 61.300 0.091 0.000 1.265 44 I CB 1.912 39.946 38.000 0.057 0.000 1.387 44 I HN 0.261 nan 8.210 nan 0.000 0.475 45 V N 7.744 127.724 119.914 0.108 0.000 2.385 45 V HA 0.160 4.282 4.120 0.004 0.000 0.269 45 V C 1.017 177.176 176.094 0.108 0.000 1.043 45 V CA -0.248 62.123 62.300 0.119 0.000 0.906 45 V CB 1.258 33.140 31.823 0.099 0.000 0.995 45 V HN 0.696 nan 8.190 nan 0.000 0.467 46 L N 3.546 124.845 121.223 0.127 0.000 2.162 46 L HA 0.061 4.403 4.340 0.004 0.000 0.205 46 L C 1.321 178.263 176.870 0.120 0.000 1.086 46 L CA 1.018 55.921 54.840 0.105 0.000 0.778 46 L CB -0.105 41.996 42.059 0.071 0.000 0.928 46 L HN 0.832 nan 8.230 nan 0.000 0.446 47 T N -3.681 110.969 114.554 0.161 0.000 3.241 47 T HA 0.226 4.578 4.350 0.004 0.000 0.387 47 T C 0.733 175.494 174.700 0.102 0.000 1.451 47 T CA -0.194 61.996 62.100 0.150 0.000 1.363 47 T CB 0.958 69.970 68.868 0.240 0.000 1.074 47 T HN 0.146 nan 8.240 nan 0.000 0.598 48 S N 1.665 117.413 115.700 0.079 0.000 2.558 48 S HA 0.110 4.582 4.470 0.004 0.000 0.217 48 S C 0.774 175.401 174.600 0.045 0.000 0.975 48 S CA -0.099 58.137 58.200 0.061 0.000 0.912 48 S CB -0.471 62.763 63.200 0.057 0.000 0.776 48 S HN 0.872 nan 8.310 nan 0.000 0.526 49 N N 0.195 118.920 118.700 0.041 0.000 3.449 49 N HA 0.161 4.903 4.740 0.004 0.000 0.312 49 N C -1.757 173.765 175.510 0.019 0.000 1.582 49 N CA -0.836 52.230 53.050 0.026 0.000 0.850 49 N CB 0.064 38.566 38.487 0.024 0.000 1.822 49 N HN 0.148 nan 8.380 nan 0.000 0.577 50 Q N 0.190 119.994 119.800 0.006 0.000 2.311 50 Q HA 0.164 4.506 4.340 0.004 0.000 0.272 50 Q C -0.482 175.519 176.000 0.002 0.000 1.012 50 Q CA 0.172 55.970 55.803 -0.008 0.000 0.891 50 Q CB -0.002 28.727 28.738 -0.015 0.000 1.201 50 Q HN 0.651 nan 8.270 nan 0.000 0.391 51 N N 1.306 120.007 118.700 0.001 0.000 2.671 51 N HA -0.182 4.561 4.740 0.004 0.000 0.261 51 N C -1.614 173.911 175.510 0.025 0.000 1.053 51 N CA 0.934 53.992 53.050 0.012 0.000 0.732 51 N CB -0.711 37.778 38.487 0.004 0.000 0.887 51 N HN 0.663 nan 8.380 nan 0.000 0.546 52 S N -0.320 115.405 115.700 0.043 0.000 2.689 52 S HA 0.839 5.311 4.470 0.004 0.000 0.306 52 S C -0.342 174.297 174.600 0.065 0.000 1.104 52 S CA -0.819 57.412 58.200 0.050 0.000 0.973 52 S CB 2.731 65.963 63.200 0.054 0.000 1.121 52 S HN 0.297 nan 8.310 nan 0.000 0.523 53 K N -0.516 119.920 120.400 0.060 0.000 2.502 53 K HA 0.729 5.051 4.320 0.004 0.000 0.257 53 K C -0.755 175.883 176.600 0.064 0.000 0.938 53 K CA -0.825 55.499 56.287 0.060 0.000 0.819 53 K CB 2.457 34.985 32.500 0.048 0.000 1.333 53 K HN 0.974 nan 8.250 nan 0.000 0.434 54 G N 0.222 109.059 108.800 0.062 0.000 2.718 54 G HA2 0.551 4.514 3.960 0.004 0.000 0.295 54 G HA3 0.551 4.514 3.960 0.004 0.000 0.295 54 G C -1.394 173.541 174.900 0.059 0.000 1.421 54 G CA -0.609 44.531 45.100 0.066 0.000 0.902 54 G HN 0.513 nan 8.290 nan 0.000 0.501 55 S N -0.840 114.916 115.700 0.094 0.000 2.595 55 S HA 0.825 5.297 4.470 0.004 0.000 0.281 55 S C -1.496 173.183 174.600 0.133 0.000 1.117 55 S CA -0.876 57.389 58.200 0.108 0.000 0.873 55 S CB 2.191 65.568 63.200 0.296 0.000 1.108 55 S HN 1.516 nan 8.310 nan 0.000 0.477 56 L N 1.483 122.731 121.223 0.041 0.000 2.555 56 L HA 0.750 5.092 4.340 0.004 0.000 0.264 56 L C -2.373 174.670 176.870 0.288 0.000 0.972 56 L CA -0.065 54.899 54.840 0.207 0.000 0.876 56 L CB 0.795 42.934 42.059 0.133 0.000 1.216 56 L HN 0.920 nan 8.230 nan 0.000 0.415 57 W N 4.483 126.062 121.300 0.465 0.000 2.864 57 W HA 0.666 5.328 4.660 0.003 0.000 0.343 57 W C -0.731 175.839 176.519 0.085 0.000 1.109 57 W CA -0.699 56.847 57.345 0.334 0.000 1.192 57 W CB 1.698 31.230 29.460 0.120 0.000 1.426 57 W HN 0.285 nan 8.180 nan 0.000 0.529 58 L N 2.571 123.729 121.223 -0.107 0.000 2.426 58 L HA 0.104 4.446 4.340 0.004 0.000 0.271 58 L C 1.428 178.205 176.870 -0.154 0.000 1.169 58 L CA 0.091 54.596 54.840 -0.557 0.000 0.836 58 L CB 0.641 42.322 42.059 -0.630 0.000 1.112 58 L HN 0.568 nan 8.230 nan 0.000 0.465 59 K N 1.062 121.351 120.400 -0.186 0.000 2.217 59 K HA -0.053 4.269 4.320 0.004 0.000 0.202 59 K C 0.012 176.554 176.600 -0.097 0.000 1.051 59 K CA 0.702 56.934 56.287 -0.093 0.000 0.952 59 K CB 0.149 32.599 32.500 -0.083 0.000 0.736 59 K HN 0.463 nan 8.250 nan 0.000 0.453 60 Q N -0.135 119.592 119.800 -0.122 0.000 2.309 60 Q HA 0.322 4.664 4.340 0.004 0.000 0.264 60 Q C 0.024 176.048 176.000 0.040 0.000 1.008 60 Q CA -0.462 55.303 55.803 -0.064 0.000 0.853 60 Q CB 1.665 30.339 28.738 -0.107 0.000 1.314 60 Q HN 0.162 nan 8.270 nan 0.000 0.448 61 G N 0.627 109.456 108.800 0.048 0.000 2.606 61 G HA2 0.308 4.270 3.960 0.004 0.000 0.252 61 G HA3 0.308 4.270 3.960 0.004 0.000 0.252 61 G C -1.146 173.879 174.900 0.208 0.000 1.206 61 G CA -0.223 44.930 45.100 0.088 0.000 0.861 61 G HN 0.432 nan 8.290 nan 0.000 0.561 62 F N 0.976 120.876 119.950 -0.083 0.000 2.388 62 F HA 0.401 4.930 4.527 0.003 0.000 0.358 62 F C -0.289 175.434 175.800 -0.129 0.000 1.122 62 F CA -1.758 56.044 58.000 -0.330 0.000 1.056 62 F CB 1.716 40.326 39.000 -0.651 0.000 1.155 62 F HN 0.349 nan 8.300 nan 0.000 0.461 63 D N 6.114 126.127 120.400 -0.645 0.000 2.336 63 D HA 0.136 4.779 4.640 0.004 0.000 0.249 63 D C -0.791 174.989 176.300 -0.867 0.000 1.213 63 D CA -0.187 53.503 54.000 -0.518 0.000 0.870 63 D CB 0.550 41.191 40.800 -0.264 0.000 1.076 63 D HN 0.560 nan 8.370 nan 0.000 0.483 64 L N 4.945 125.838 121.223 -0.549 0.000 2.385 64 L HA 0.246 4.589 4.340 0.004 0.000 0.281 64 L C 0.571 177.393 176.870 -0.080 0.000 1.106 64 L CA 0.704 55.322 54.840 -0.371 0.000 0.856 64 L CB 0.320 42.366 42.059 -0.022 0.000 1.186 64 L HN 0.389 nan 8.230 nan 0.000 0.453 65 K N 2.542 122.924 120.400 -0.029 0.000 2.544 65 K HA 0.334 4.656 4.320 0.004 0.000 0.213 65 K C -0.520 176.168 176.600 0.148 0.000 1.392 65 K CA -0.083 56.240 56.287 0.060 0.000 0.980 65 K CB 1.172 33.679 32.500 0.010 0.000 1.177 65 K HN 0.583 nan 8.250 nan 0.000 0.570 66 D N -0.067 120.477 120.400 0.241 0.000 2.596 66 D HA 0.199 4.841 4.640 0.004 0.000 0.262 66 D C -0.760 175.767 176.300 0.378 0.000 1.210 66 D CA -0.358 53.792 54.000 0.252 0.000 0.873 66 D CB 2.011 42.938 40.800 0.212 0.000 1.408 66 D HN -0.254 nan 8.370 nan 0.000 0.441 67 S N 0.123 115.963 115.700 0.234 0.000 2.559 67 S HA 0.349 4.822 4.470 0.004 0.000 0.282 67 S C -0.109 174.658 174.600 0.279 0.000 1.336 67 S CA 0.136 58.430 58.200 0.157 0.000 1.037 67 S CB -0.063 63.130 63.200 -0.012 0.000 0.853 67 S HN 0.373 nan 8.310 nan 0.000 0.523 68 F N -1.703 118.267 119.950 0.032 0.000 2.711 68 F HA 0.754 5.284 4.527 0.004 0.000 0.313 68 F C -0.825 174.809 175.800 -0.277 0.000 1.141 68 F CA -0.963 56.935 58.000 -0.170 0.000 0.941 68 F CB 1.252 40.074 39.000 -0.298 0.000 1.349 68 F HN 0.340 nan 8.300 nan 0.000 0.464 69 T N 2.658 117.051 114.554 -0.268 0.000 2.886 69 T HA 0.612 4.964 4.350 0.004 0.000 0.292 69 T C -0.904 173.604 174.700 -0.320 0.000 1.012 69 T CA -0.570 61.385 62.100 -0.241 0.000 0.982 69 T CB 1.625 70.441 68.868 -0.086 0.000 1.018 69 T HN 0.654 nan 8.240 nan 0.000 0.451 70 M N 2.608 122.112 119.600 -0.160 0.000 2.259 70 M HA 0.383 4.865 4.480 0.004 0.000 0.304 70 M C -0.758 175.504 176.300 -0.063 0.000 1.019 70 M CA -0.544 54.682 55.300 -0.123 0.000 0.922 70 M CB 2.258 34.876 32.600 0.028 0.000 1.600 70 M HN 0.541 nan 8.290 nan 0.000 0.433 71 E N 2.680 122.831 120.200 -0.082 0.000 2.145 71 E HA 0.288 4.640 4.350 0.004 0.000 0.262 71 E C -1.749 174.799 176.600 -0.086 0.000 0.883 71 E CA -0.321 56.068 56.400 -0.018 0.000 0.748 71 E CB 1.582 31.334 29.700 0.088 0.000 1.140 71 E HN 0.490 nan 8.360 nan 0.000 0.417 72 W N 1.893 123.185 121.300 -0.014 0.000 2.429 72 W HA 0.276 4.939 4.660 0.004 0.000 0.314 72 W C -0.144 176.427 176.519 0.087 0.000 1.062 72 W CA -0.440 56.917 57.345 0.019 0.000 1.211 72 W CB 1.874 31.233 29.460 -0.169 0.000 1.305 72 W HN 0.213 nan 8.180 nan 0.000 0.476 73 T N 5.523 120.306 114.554 0.382 0.000 2.772 73 T HA 0.565 4.918 4.350 0.004 0.000 0.288 73 T C -0.933 173.937 174.700 0.283 0.000 0.994 73 T CA -0.374 61.881 62.100 0.257 0.000 0.951 73 T CB 0.079 69.056 68.868 0.183 0.000 0.933 73 T HN 0.279 nan 8.240 nan 0.000 0.447 74 F N 1.799 121.725 119.950 -0.040 0.000 2.685 74 F HA 0.878 5.407 4.527 0.003 0.000 0.315 74 F C -0.865 174.818 175.800 -0.195 0.000 1.126 74 F CA -1.513 56.450 58.000 -0.062 0.000 0.950 74 F CB 1.679 40.782 39.000 0.172 0.000 1.360 74 F HN 0.573 nan 8.300 nan 0.000 0.469 75 R N 0.903 121.207 120.500 -0.327 0.000 2.781 75 R HA 0.753 5.095 4.340 0.004 0.000 0.269 75 R C -1.944 174.370 176.300 0.024 0.000 1.025 75 R CA -1.019 54.836 56.100 -0.408 0.000 0.914 75 R CB 1.607 31.660 30.300 -0.411 0.000 1.236 75 R HN 0.810 nan 8.270 nan 0.000 0.465 76 S N 0.692 116.389 115.700 -0.004 0.000 2.519 76 S HA 0.617 5.089 4.470 0.004 0.000 0.309 76 S C -0.639 173.905 174.600 -0.093 0.000 1.100 76 S CA -0.472 57.691 58.200 -0.062 0.000 1.059 76 S CB 1.254 64.457 63.200 0.005 0.000 1.008 76 S HN 0.665 nan 8.310 nan 0.000 0.478 77 V N 1.793 121.648 119.914 -0.097 0.000 3.040 77 V HA 0.990 5.112 4.120 0.004 0.000 0.312 77 V C 0.963 177.032 176.094 -0.041 0.000 1.115 77 V CA -0.113 62.154 62.300 -0.054 0.000 0.998 77 V CB 0.774 32.589 31.823 -0.012 0.000 1.042 77 V HN 1.547 nan 8.190 nan 0.000 0.433 78 G N 0.404 109.198 108.800 -0.010 0.000 2.195 78 G HA2 -0.216 3.746 3.960 0.004 0.000 0.224 78 G HA3 -0.216 3.746 3.960 0.004 0.000 0.224 78 G C -0.563 174.403 174.900 0.110 0.000 0.990 78 G CA 0.622 45.742 45.100 0.032 0.000 0.639 78 G HN 2.009 nan 8.290 nan 0.000 0.514 79 Y N 0.525 120.775 120.300 -0.084 0.000 2.482 79 Y HA 0.637 5.189 4.550 0.003 0.000 0.334 79 Y C -0.835 175.012 175.900 -0.088 0.000 1.091 79 Y CA -0.502 57.555 58.100 -0.071 0.000 1.027 79 Y CB 2.012 40.436 38.460 -0.060 0.000 1.306 79 Y HN 0.449 nan 8.280 nan 0.000 0.446 80 S N 3.767 118.990 115.700 -0.795 0.000 2.519 80 S HA 0.918 5.390 4.470 0.004 0.000 0.309 80 S C -0.604 173.481 174.600 -0.858 0.000 1.100 80 S CA 0.374 58.208 58.200 -0.610 0.000 1.059 80 S CB 0.855 63.838 63.200 -0.361 0.000 1.008 80 S HN 1.633 nan 8.310 nan 0.000 0.478 81 G N 2.917 111.471 108.800 -0.410 0.000 2.337 81 G HA2 0.151 4.113 3.960 0.004 0.000 0.310 81 G HA3 0.151 4.113 3.960 0.004 0.000 0.310 81 G C -1.465 173.509 174.900 0.122 0.000 1.534 81 G CA -0.971 44.038 45.100 -0.151 0.000 0.982 81 G HN 0.809 nan 8.290 nan 0.000 0.672 82 Q N -0.159 119.709 119.800 0.113 0.000 2.337 82 Q HA 0.564 4.906 4.340 0.004 0.000 0.270 82 Q C 0.622 176.748 176.000 0.210 0.000 1.002 82 Q CA 0.673 56.562 55.803 0.143 0.000 0.888 82 Q CB 0.601 29.392 28.738 0.087 0.000 1.222 82 Q HN 1.044 nan 8.270 nan 0.000 0.400 83 T N -0.510 114.175 114.554 0.218 0.000 2.812 83 T HA 0.279 4.631 4.350 0.004 0.000 0.294 83 T C -0.237 174.579 174.700 0.193 0.000 1.159 83 T CA -0.381 61.831 62.100 0.187 0.000 1.008 83 T CB 1.043 70.014 68.868 0.173 0.000 1.289 83 T HN 0.658 nan 8.240 nan 0.000 0.514 84 D N -0.656 119.842 120.400 0.162 0.000 2.342 84 D HA 0.269 4.911 4.640 0.004 0.000 0.221 84 D C 1.086 177.516 176.300 0.216 0.000 1.101 84 D CA -0.328 53.780 54.000 0.180 0.000 0.837 84 D CB -0.434 40.432 40.800 0.111 0.000 0.938 84 D HN 0.817 nan 8.370 nan 0.000 0.508 85 G N -0.885 108.067 108.800 0.252 0.000 2.653 85 G HA2 0.542 4.504 3.960 0.004 0.000 0.265 85 G HA3 0.542 4.504 3.960 0.004 0.000 0.265 85 G C 0.270 175.398 174.900 0.381 0.000 1.237 85 G CA -0.123 45.168 45.100 0.318 0.000 0.946 85 G HN 0.571 nan 8.290 nan 0.000 0.522 86 G N -1.779 107.126 108.800 0.175 0.000 2.338 86 G HA2 0.432 4.394 3.960 0.004 0.000 0.295 86 G HA3 0.432 4.394 3.960 0.004 0.000 0.295 86 G C -1.771 172.618 174.900 -0.852 0.000 1.461 86 G CA -0.527 44.401 45.100 -0.287 0.000 0.817 86 G HN 0.994 nan 8.290 nan 0.000 0.556 87 I N 0.377 120.296 120.570 -1.084 0.000 2.498 87 I HA 0.758 4.930 4.170 0.004 0.000 0.290 87 I C -0.514 174.960 176.117 -1.073 0.000 1.032 87 I CA -0.754 59.856 61.300 -1.151 0.000 1.073 87 I CB 2.003 39.218 38.000 -1.308 0.000 1.251 87 I HN 0.573 nan 8.210 nan 0.000 0.426 88 S N 6.482 121.543 115.700 -1.065 0.000 2.502 88 S HA 0.671 5.143 4.470 0.004 0.000 0.304 88 S C -1.187 172.556 174.600 -1.429 0.000 1.097 88 S CA -0.415 57.103 58.200 -1.138 0.000 1.045 88 S CB 0.738 63.340 63.200 -0.997 0.000 1.019 88 S HN 0.422 nan 8.310 nan 0.000 0.481 89 F N 3.377 122.701 119.950 -1.043 0.000 2.458 89 F HA 0.605 5.134 4.527 0.003 0.000 0.336 89 F C -0.480 174.929 175.800 -0.650 0.000 1.114 89 F CA -0.726 56.757 58.000 -0.862 0.000 0.987 89 F CB 1.140 39.654 39.000 -0.809 0.000 1.130 89 F HN 0.516 nan 8.300 nan 0.000 0.458 90 W N 3.691 124.968 121.300 -0.039 0.000 2.666 90 W HA 0.586 5.249 4.660 0.005 0.000 0.334 90 W C -1.233 175.497 176.519 0.353 0.000 1.051 90 W CA -0.909 56.496 57.345 0.100 0.000 1.224 90 W CB 1.640 31.122 29.460 0.037 0.000 1.405 90 W HN 0.297 nan 8.180 nan 0.000 0.513 91 F N 4.626 124.857 119.950 0.468 0.000 2.949 91 F HA 0.549 5.078 4.527 0.003 0.000 0.376 91 F C -1.168 174.914 175.800 0.470 0.000 1.205 91 F CA -1.112 57.113 58.000 0.375 0.000 1.155 91 F CB 0.447 39.547 39.000 0.166 0.000 1.495 91 F HN 0.144 nan 8.300 nan 0.000 0.551 92 V N 2.371 122.422 119.914 0.227 0.000 2.760 92 V HA 0.550 4.672 4.120 0.004 0.000 0.309 92 V C -0.825 175.192 176.094 -0.128 0.000 1.077 92 V CA -0.909 61.524 62.300 0.221 0.000 0.910 92 V CB 1.599 33.638 31.823 0.360 0.000 1.008 92 V HN 0.686 nan 8.190 nan 0.000 0.424 93 Q N 2.313 121.893 119.800 -0.368 0.000 2.296 93 Q HA 0.512 4.854 4.340 0.004 0.000 0.262 93 Q C -0.996 174.806 176.000 -0.329 0.000 0.981 93 Q CA 0.301 55.705 55.803 -0.665 0.000 0.905 93 Q CB 0.888 29.161 28.738 -0.774 0.000 1.186 93 Q HN 0.964 nan 8.270 nan 0.000 0.399 94 D N 0.305 120.523 120.400 -0.303 0.000 2.694 94 D HA 0.051 4.693 4.640 0.004 0.000 0.260 94 D C -0.330 175.848 176.300 -0.203 0.000 1.250 94 D CA -0.099 53.766 54.000 -0.224 0.000 0.763 94 D CB 1.412 42.076 40.800 -0.226 0.000 1.311 94 D HN 0.478 nan 8.370 nan 0.000 0.420 95 S N 0.334 115.933 115.700 -0.169 0.000 2.593 95 S HA 0.167 4.639 4.470 0.004 0.000 0.217 95 S C 0.588 175.104 174.600 -0.140 0.000 0.966 95 S CA 0.032 58.148 58.200 -0.141 0.000 0.914 95 S CB -0.454 62.676 63.200 -0.116 0.000 0.776 95 S HN 0.517 nan 8.310 nan 0.000 0.523 96 N N 0.013 118.608 118.700 -0.174 0.000 2.927 96 N HA 0.332 5.074 4.740 0.004 0.000 0.248 96 N C -1.252 174.092 175.510 -0.277 0.000 1.443 96 N CA -1.016 51.921 53.050 -0.188 0.000 0.870 96 N CB 0.641 39.024 38.487 -0.173 0.000 1.444 96 N HN 0.045 nan 8.380 nan 0.000 0.519 97 I N 0.946 121.325 120.570 -0.318 0.000 2.826 97 I HA -0.025 4.147 4.170 0.004 0.000 0.295 97 I C -1.990 173.738 176.117 -0.649 0.000 1.213 97 I CA -0.704 60.249 61.300 -0.579 0.000 1.436 97 I CB -0.095 37.584 38.000 -0.535 0.000 1.348 97 I HN 0.272 nan 8.210 nan 0.000 0.570 98 P HA 0.064 nan 4.420 nan 0.000 0.265 98 P C 0.103 177.126 177.300 -0.461 0.000 1.193 98 P CA 0.039 62.781 63.100 -0.597 0.000 0.765 98 P CB 0.536 31.836 31.700 -0.667 0.000 0.823 99 R N 1.323 121.647 120.500 -0.293 0.000 2.090 99 R HA -0.031 4.312 4.340 0.004 0.000 0.228 99 R C 0.931 177.128 176.300 -0.172 0.000 1.110 99 R CA 0.830 56.805 56.100 -0.209 0.000 0.973 99 R CB -0.097 30.113 30.300 -0.149 0.000 0.869 99 R HN 0.610 nan 8.270 nan 0.000 0.440 100 D N 0.844 121.143 120.400 -0.167 0.000 2.345 100 D HA 0.004 4.646 4.640 0.004 0.000 0.247 100 D C 0.088 176.324 176.300 -0.107 0.000 1.108 100 D CA 0.290 54.224 54.000 -0.111 0.000 0.894 100 D CB 0.949 41.701 40.800 -0.081 0.000 1.203 100 D HN -0.102 nan 8.370 nan 0.000 0.430 101 K N 2.586 122.952 120.400 -0.056 0.000 2.506 101 K HA 0.080 4.402 4.320 0.004 0.000 0.204 101 K C 0.803 177.404 176.600 0.001 0.000 1.045 101 K CA 0.011 56.285 56.287 -0.022 0.000 1.074 101 K CB 0.808 33.302 32.500 -0.010 0.000 0.842 101 K HN 0.494 nan 8.250 nan 0.000 0.514 102 Q N 0.291 120.093 119.800 0.004 0.000 2.425 102 Q HA 0.079 4.421 4.340 0.004 0.000 0.204 102 Q C -0.118 175.893 176.000 0.018 0.000 0.933 102 Q CA 0.259 56.066 55.803 0.005 0.000 0.939 102 Q CB 0.281 29.023 28.738 0.006 0.000 1.044 102 Q HN -0.018 nan 8.270 nan 0.000 0.513 103 L N -0.464 120.816 121.223 0.094 0.000 2.366 103 L HA 0.220 4.562 4.340 0.004 0.000 0.266 103 L C -1.223 175.833 176.870 0.309 0.000 1.010 103 L CA -0.628 54.318 54.840 0.177 0.000 0.879 103 L CB 0.143 42.422 42.059 0.366 0.000 1.228 103 L HN 0.163 nan 8.230 nan 0.000 0.439 104 Y N 3.720 124.086 120.300 0.111 0.000 3.305 104 Y HA -0.300 4.252 4.550 0.003 0.000 0.212 104 Y C 1.335 177.294 175.900 0.097 0.000 1.248 104 Y CA 1.022 59.158 58.100 0.061 0.000 1.359 104 Y CB -1.993 36.454 38.460 -0.021 0.000 1.407 104 Y HN 0.950 nan 8.280 nan 0.000 0.572 105 N N -1.482 117.297 118.700 0.131 0.000 2.741 105 N HA -0.160 4.582 4.740 0.004 0.000 0.250 105 N C 0.169 175.765 175.510 0.144 0.000 1.115 105 N CA 1.473 54.589 53.050 0.109 0.000 0.724 105 N CB -0.895 37.646 38.487 0.090 0.000 1.090 105 N HN 0.958 nan 8.380 nan 0.000 0.558 106 G N -1.404 107.490 108.800 0.156 0.000 3.105 106 G HA2 0.699 4.661 3.960 0.004 0.000 0.277 106 G HA3 0.699 4.661 3.960 0.004 0.000 0.277 106 G C -3.237 171.525 174.900 -0.230 0.000 1.375 106 G CA -0.909 44.111 45.100 -0.133 0.000 0.962 106 G HN 0.113 nan 8.290 nan 0.000 0.541 107 P HA 0.158 nan 4.420 nan 0.000 0.282 107 P C 0.635 178.000 177.300 0.109 0.000 1.262 107 P CA -0.153 62.823 63.100 -0.207 0.000 0.773 107 P CB 2.134 33.680 31.700 -0.257 0.000 0.879 108 V N 3.235 123.242 119.914 0.155 0.000 3.129 108 V HA -0.088 4.034 4.120 0.004 0.000 0.259 108 V C 1.214 177.442 176.094 0.224 0.000 1.116 108 V CA 1.449 63.900 62.300 0.252 0.000 1.127 108 V CB -0.877 31.026 31.823 0.132 0.000 0.742 108 V HN 0.587 nan 8.190 nan 0.000 0.474 109 N N 0.079 118.859 118.700 0.134 0.000 2.458 109 N HA 0.075 4.817 4.740 0.004 0.000 0.274 109 N C -0.056 175.466 175.510 0.021 0.000 1.242 109 N CA -0.604 52.462 53.050 0.027 0.000 0.904 109 N CB -0.679 37.804 38.487 -0.007 0.000 1.206 109 N HN 0.615 nan 8.380 nan 0.000 0.510 110 Y N -0.854 119.490 120.300 0.073 0.000 2.357 110 Y HA 0.469 5.020 4.550 0.003 0.000 0.340 110 Y C -0.082 175.885 175.900 0.112 0.000 1.260 110 Y CA -1.005 57.149 58.100 0.091 0.000 1.425 110 Y CB 0.547 39.144 38.460 0.229 0.000 1.326 110 Y HN -0.086 nan 8.280 nan 0.000 0.580 111 D N 0.986 121.497 120.400 0.186 0.000 2.446 111 D HA 0.518 5.160 4.640 0.004 0.000 0.251 111 D C 0.087 176.584 176.300 0.328 0.000 1.137 111 D CA 0.465 54.543 54.000 0.130 0.000 0.890 111 D CB 0.573 41.386 40.800 0.023 0.000 1.071 111 D HN 1.087 nan 8.370 nan 0.000 0.528 112 G N 1.896 111.004 108.800 0.513 0.000 2.384 112 G HA2 0.187 4.149 3.960 0.004 0.000 0.150 112 G HA3 0.187 4.149 3.960 0.004 0.000 0.150 112 G C -1.871 173.528 174.900 0.831 0.000 1.269 112 G CA -0.459 45.066 45.100 0.708 0.000 1.094 112 G HN 0.513 nan 8.290 nan 0.000 0.467 113 L N 0.824 122.514 121.223 0.778 0.000 2.365 113 L HA 0.819 5.162 4.340 0.004 0.000 0.273 113 L C -0.158 176.912 176.870 0.332 0.000 1.000 113 L CA -0.526 54.702 54.840 0.646 0.000 0.819 113 L CB 1.981 44.470 42.059 0.716 0.000 1.284 113 L HN 0.806 nan 8.230 nan 0.000 0.418 114 Q N 4.812 124.652 119.800 0.067 0.000 2.333 114 Q HA 0.552 4.894 4.340 0.004 0.000 0.267 114 Q C -1.906 173.960 176.000 -0.223 0.000 1.012 114 Q CA -0.687 54.856 55.803 -0.433 0.000 0.824 114 Q CB 1.538 29.792 28.738 -0.806 0.000 1.290 114 Q HN 0.776 nan 8.270 nan 0.000 0.449 115 L N 4.981 126.025 121.223 -0.297 0.000 2.280 115 L HA 0.437 4.779 4.340 0.004 0.000 0.287 115 L C -0.772 175.899 176.870 -0.333 0.000 1.023 115 L CA -0.865 53.871 54.840 -0.173 0.000 0.819 115 L CB 1.319 43.343 42.059 -0.057 0.000 1.212 115 L HN 0.531 nan 8.230 nan 0.000 0.420 116 L N 5.108 126.134 121.223 -0.328 0.000 2.296 116 L HA 0.565 4.908 4.340 0.004 0.000 0.286 116 L C -0.655 176.010 176.870 -0.341 0.000 1.023 116 L CA -0.230 54.333 54.840 -0.462 0.000 0.812 116 L CB 1.806 43.575 42.059 -0.484 0.000 1.223 116 L HN 0.248 nan 8.230 nan 0.000 0.421 117 V N 6.080 125.734 119.914 -0.433 0.000 2.347 117 V HA 0.618 4.740 4.120 0.004 0.000 0.280 117 V C -0.479 175.319 176.094 -0.493 0.000 1.021 117 V CA -0.342 61.708 62.300 -0.417 0.000 0.847 117 V CB 1.050 32.609 31.823 -0.439 0.000 0.990 117 V HN 0.945 nan 8.190 nan 0.000 0.444 118 D N 4.096 124.355 120.400 -0.234 0.000 2.779 118 D HA 0.218 4.861 4.640 0.004 0.000 0.331 118 D C -0.508 175.968 176.300 0.292 0.000 1.331 118 D CA -0.499 53.528 54.000 0.045 0.000 0.866 118 D CB 1.746 42.568 40.800 0.036 0.000 1.409 118 D HN 0.404 nan 8.370 nan 0.000 0.486 119 N N -0.772 118.125 118.700 0.329 0.000 2.167 119 N HA 0.068 4.810 4.740 0.004 0.000 0.234 119 N C -0.115 175.453 175.510 0.097 0.000 1.312 119 N CA -0.264 52.922 53.050 0.227 0.000 0.861 119 N CB -0.288 38.342 38.487 0.237 0.000 1.217 119 N HN 0.225 nan 8.380 nan 0.000 0.504 120 N N 0.040 118.801 118.700 0.103 0.000 2.336 120 N HA 0.200 4.942 4.740 0.004 0.000 0.189 120 N C 0.514 175.872 175.510 -0.252 0.000 1.113 120 N CA 0.282 53.361 53.050 0.049 0.000 0.858 120 N CB 0.254 38.871 38.487 0.217 0.000 0.970 120 N HN 0.428 nan 8.380 nan 0.000 0.471 121 G N -0.165 108.225 108.800 -0.683 0.000 2.537 121 G HA2 0.254 4.216 3.960 0.004 0.000 0.297 121 G HA3 0.254 4.216 3.960 0.004 0.000 0.297 121 G C -1.627 172.972 174.900 -0.500 0.000 1.310 121 G CA -0.803 43.525 45.100 -1.287 0.000 1.027 121 G HN 0.049 nan 8.290 nan 0.000 0.505 122 P HA 0.049 nan 4.420 nan 0.000 0.237 122 P C 1.075 178.312 177.300 -0.105 0.000 1.178 122 P CA 0.611 63.618 63.100 -0.155 0.000 0.766 122 P CB 0.251 31.900 31.700 -0.085 0.000 0.876 123 L N -1.884 119.270 121.223 -0.116 0.000 2.693 123 L HA 0.337 4.679 4.340 0.004 0.000 0.235 123 L C 1.328 178.173 176.870 -0.042 0.000 1.127 123 L CA 0.199 55.005 54.840 -0.058 0.000 0.914 123 L CB -0.595 41.443 42.059 -0.035 0.000 1.193 123 L HN 0.071 nan 8.230 nan 0.000 0.502 124 G N 1.242 110.006 108.800 -0.060 0.000 2.593 124 G HA2 -0.232 3.731 3.960 0.004 0.000 0.237 124 G HA3 -0.232 3.731 3.960 0.004 0.000 0.237 124 G C -2.648 172.270 174.900 0.030 0.000 1.312 124 G CA -0.936 44.153 45.100 -0.018 0.000 0.896 124 G HN 0.103 nan 8.290 nan 0.000 0.574 125 P HA 0.363 nan 4.420 nan 0.000 0.262 125 P C 0.241 177.643 177.300 0.170 0.000 1.199 125 P CA 1.162 64.386 63.100 0.207 0.000 0.763 125 P CB 0.684 32.477 31.700 0.156 0.000 0.790 126 T N 1.000 115.657 114.554 0.170 0.000 2.864 126 T HA 0.610 4.962 4.350 0.004 0.000 0.299 126 T C -1.000 173.735 174.700 0.059 0.000 1.166 126 T CA -0.993 61.165 62.100 0.096 0.000 1.007 126 T CB 1.105 70.007 68.868 0.058 0.000 1.219 126 T HN 0.231 nan 8.240 nan 0.000 0.506 127 L N 1.058 122.308 121.223 0.044 0.000 2.313 127 L HA 0.732 5.074 4.340 0.004 0.000 0.283 127 L C -0.582 176.305 176.870 0.029 0.000 1.013 127 L CA -0.810 54.036 54.840 0.009 0.000 0.816 127 L CB 1.028 43.096 42.059 0.015 0.000 1.236 127 L HN 0.679 nan 8.230 nan 0.000 0.419 128 R N 3.124 123.607 120.500 -0.029 0.000 2.670 128 R HA 0.615 4.957 4.340 0.004 0.000 0.289 128 R C -0.440 175.765 176.300 -0.157 0.000 0.965 128 R CA -0.767 55.272 56.100 -0.102 0.000 0.899 128 R CB 2.072 32.323 30.300 -0.082 0.000 1.173 128 R HN 0.761 nan 8.270 nan 0.000 0.456 129 G N 1.634 110.157 108.800 -0.462 0.000 2.356 129 G HA2 0.380 4.342 3.960 0.004 0.000 0.322 129 G HA3 0.380 4.342 3.960 0.004 0.000 0.322 129 G C -0.839 173.855 174.900 -0.343 0.000 1.125 129 G CA -0.368 44.416 45.100 -0.528 0.000 0.885 129 G HN 0.281 nan 8.290 nan 0.000 0.467 130 Q N 1.159 121.064 119.800 0.175 0.000 2.394 130 Q HA 0.550 4.892 4.340 0.004 0.000 0.273 130 Q C -0.951 175.400 176.000 0.585 0.000 1.089 130 Q CA -0.633 55.385 55.803 0.358 0.000 0.812 130 Q CB 2.941 31.816 28.738 0.227 0.000 1.353 130 Q HN 0.444 nan 8.270 nan 0.000 0.438 131 L N 1.585 123.107 121.223 0.497 0.000 2.354 131 L HA 0.632 4.975 4.340 0.004 0.000 0.269 131 L C -0.468 176.513 176.870 0.185 0.000 1.005 131 L CA -0.718 54.348 54.840 0.375 0.000 0.819 131 L CB 2.085 44.190 42.059 0.076 0.000 1.311 131 L HN 0.595 nan 8.230 nan 0.000 0.423 132 N N -0.656 118.038 118.700 -0.011 0.000 2.591 132 N HA 0.305 5.047 4.740 0.004 0.000 0.263 132 N C -1.218 174.191 175.510 -0.169 0.000 1.308 132 N CA -0.540 52.328 53.050 -0.303 0.000 0.837 132 N CB 1.814 39.750 38.487 -0.918 0.000 1.548 132 N HN 0.618 nan 8.380 nan 0.000 0.493 133 D N 0.337 120.662 120.400 -0.124 0.000 2.462 133 D HA 0.260 4.902 4.640 0.004 0.000 0.221 133 D C 0.977 177.244 176.300 -0.056 0.000 1.173 133 D CA 0.325 54.299 54.000 -0.043 0.000 0.831 133 D CB -0.309 40.480 40.800 -0.019 0.000 1.001 133 D HN 0.870 nan 8.370 nan 0.000 0.499 134 G N 0.627 109.363 108.800 -0.107 0.000 2.184 134 G HA2 -0.419 3.543 3.960 0.004 0.000 0.264 134 G HA3 -0.419 3.543 3.960 0.004 0.000 0.264 134 G C 1.039 175.901 174.900 -0.064 0.000 0.975 134 G CA 0.612 45.664 45.100 -0.079 0.000 0.642 134 G HN 0.440 nan 8.290 nan 0.000 0.536 135 Q N -0.985 118.779 119.800 -0.060 0.000 2.137 135 Q HA 0.107 4.449 4.340 0.004 0.000 0.198 135 Q C 0.924 176.899 176.000 -0.042 0.000 0.960 135 Q CA 0.973 56.749 55.803 -0.044 0.000 0.847 135 Q CB 0.102 28.819 28.738 -0.035 0.000 0.915 135 Q HN 0.345 nan 8.270 nan 0.000 0.448 136 K N -0.268 120.102 120.400 -0.051 0.000 2.536 136 K HA 0.422 4.744 4.320 0.004 0.000 0.269 136 K C -2.803 173.771 176.600 -0.044 0.000 0.965 136 K CA -2.267 53.997 56.287 -0.039 0.000 0.860 136 K CB 1.412 33.895 32.500 -0.029 0.000 1.423 136 K HN -0.270 nan 8.250 nan 0.000 0.438 137 P HA 0.020 nan 4.420 nan 0.000 0.268 137 P C -0.045 177.257 177.300 0.004 0.000 1.205 137 P CA -0.517 62.583 63.100 0.001 0.000 0.771 137 P CB 0.395 32.103 31.700 0.014 0.000 0.858 138 V N -0.333 119.599 119.914 0.030 0.000 3.096 138 V HA 0.174 4.296 4.120 0.004 0.000 0.306 138 V C 0.426 176.549 176.094 0.049 0.000 1.088 138 V CA -0.283 62.045 62.300 0.046 0.000 1.129 138 V CB 0.418 32.312 31.823 0.119 0.000 1.014 138 V HN 0.385 nan 8.190 nan 0.000 0.486 139 D N 1.795 122.216 120.400 0.036 0.000 2.393 139 D HA 0.216 4.858 4.640 0.004 0.000 0.232 139 D C 0.923 177.236 176.300 0.023 0.000 1.192 139 D CA -0.074 53.942 54.000 0.026 0.000 0.882 139 D CB 1.074 41.885 40.800 0.019 0.000 1.038 139 D HN 0.669 nan 8.370 nan 0.000 0.499 140 K N 1.008 121.421 120.400 0.022 0.000 2.280 140 K HA -0.107 4.216 4.320 0.004 0.000 0.202 140 K C 1.793 178.383 176.600 -0.015 0.000 1.047 140 K CA 1.328 57.619 56.287 0.006 0.000 0.942 140 K CB 0.080 32.581 32.500 0.001 0.000 0.739 140 K HN 0.479 nan 8.250 nan 0.000 0.457 141 T N -1.327 113.229 114.554 0.004 0.000 3.118 141 T HA 0.011 4.363 4.350 0.004 0.000 0.260 141 T C 1.173 175.886 174.700 0.022 0.000 1.139 141 T CA 0.579 62.690 62.100 0.017 0.000 1.085 141 T CB 0.052 68.936 68.868 0.026 0.000 0.934 141 T HN 0.087 nan 8.240 nan 0.000 0.518 142 K N -0.114 120.288 120.400 0.003 0.000 2.506 142 K HA 0.432 4.754 4.320 0.004 0.000 0.204 142 K C 1.275 177.857 176.600 -0.031 0.000 1.045 142 K CA -0.204 56.091 56.287 0.013 0.000 1.074 142 K CB 0.289 32.804 32.500 0.024 0.000 0.842 142 K HN 0.253 nan 8.250 nan 0.000 0.514 143 I N 0.444 120.930 120.570 -0.140 0.000 2.208 143 I HA -0.348 3.824 4.170 0.004 0.000 0.245 143 I C 1.415 177.390 176.117 -0.236 0.000 1.097 143 I CA 1.773 62.936 61.300 -0.228 0.000 1.363 143 I CB 0.129 37.911 38.000 -0.363 0.000 1.051 143 I HN 0.186 nan 8.210 nan 0.000 0.413 144 Y N 0.016 120.344 120.300 0.046 0.000 2.263 144 Y HA -0.205 4.347 4.550 0.004 0.000 0.292 144 Y C 2.334 178.242 175.900 0.013 0.000 1.130 144 Y CA 1.197 59.311 58.100 0.023 0.000 1.179 144 Y CB -0.808 37.668 38.460 0.028 0.000 0.998 144 Y HN 0.206 nan 8.280 nan 0.000 0.532 145 D N -0.168 120.317 120.400 0.142 0.000 2.224 145 D HA -0.113 4.529 4.640 0.004 0.000 0.205 145 D C 1.369 177.703 176.300 0.057 0.000 0.965 145 D CA 0.963 55.016 54.000 0.088 0.000 0.852 145 D CB 0.023 40.869 40.800 0.076 0.000 0.947 145 D HN 0.440 nan 8.370 nan 0.000 0.494 146 Q N -0.206 119.621 119.800 0.044 0.000 2.360 146 Q HA 0.112 4.454 4.340 0.004 0.000 0.202 146 Q C 0.178 176.211 176.000 0.055 0.000 0.915 146 Q CA -0.093 55.739 55.803 0.048 0.000 0.943 146 Q CB 0.527 29.292 28.738 0.045 0.000 1.064 146 Q HN 0.021 nan 8.270 nan 0.000 0.511 147 S N 1.369 117.079 115.700 0.017 0.000 2.552 147 S HA -0.044 4.428 4.470 0.004 0.000 0.289 147 S C 0.740 175.303 174.600 -0.063 0.000 1.304 147 S CA -0.169 57.999 58.200 -0.054 0.000 1.063 147 S CB 0.136 63.268 63.200 -0.113 0.000 0.848 147 S HN 0.406 nan 8.310 nan 0.000 0.499 148 F N 0.463 120.340 119.950 -0.121 0.000 2.512 148 F HA 0.624 5.153 4.527 0.004 0.000 0.296 148 F C 0.606 176.256 175.800 -0.251 0.000 1.110 148 F CA 0.077 57.989 58.000 -0.146 0.000 1.446 148 F CB -0.053 38.873 39.000 -0.124 0.000 1.092 148 F HN 0.599 nan 8.300 nan 0.000 0.554 149 A N 0.026 122.248 122.820 -0.998 0.000 2.608 149 A HA 0.733 5.055 4.320 0.004 0.000 0.292 149 A C -0.770 176.350 177.584 -0.774 0.000 1.066 149 A CA -0.070 51.418 52.037 -0.916 0.000 0.676 149 A CB 0.730 18.839 19.000 -1.485 0.000 1.277 149 A HN 0.689 nan 8.150 nan 0.000 0.413 150 S N -1.214 114.285 115.700 -0.335 0.000 2.595 150 S HA 0.780 5.252 4.470 0.004 0.000 0.270 150 S C -0.506 174.126 174.600 0.053 0.000 1.145 150 S CA -0.237 57.907 58.200 -0.094 0.000 0.825 150 S CB 0.717 63.867 63.200 -0.085 0.000 1.107 150 S HN 2.567 nan 8.310 nan 0.000 0.461 151 c N 0.515 119.165 118.600 0.084 0.000 3.171 151 c HA 0.802 5.374 4.570 0.004 0.000 0.308 151 c C -0.488 173.634 174.090 0.054 0.000 1.334 151 c CA -1.234 55.136 56.329 0.067 0.000 1.473 151 c CB -0.224 42.331 42.510 0.075 0.000 1.866 151 c HN 1.054 nan 8.230 nan 0.000 0.465 152 L N 2.172 123.421 121.223 0.043 0.000 2.456 152 L HA 0.428 4.770 4.340 0.004 0.000 0.272 152 L C 0.332 177.241 176.870 0.065 0.000 1.189 152 L CA 0.568 55.437 54.840 0.049 0.000 0.846 152 L CB 0.551 42.630 42.059 0.032 0.000 1.111 152 L HN 0.759 nan 8.230 nan 0.000 0.475 153 M N 2.830 122.491 119.600 0.101 0.000 2.221 153 M HA 0.309 4.791 4.480 0.004 0.000 0.259 153 M C -0.571 175.854 176.300 0.207 0.000 1.001 153 M CA -0.289 55.091 55.300 0.133 0.000 1.009 153 M CB 1.642 34.331 32.600 0.148 0.000 1.939 153 M HN 0.646 nan 8.290 nan 0.000 0.477 154 G N 3.912 112.785 108.800 0.122 0.000 2.380 154 G HA2 0.344 4.306 3.960 0.004 0.000 0.262 154 G HA3 0.344 4.306 3.960 0.004 0.000 0.262 154 G C -0.556 174.420 174.900 0.126 0.000 1.243 154 G CA -0.018 45.122 45.100 0.066 0.000 0.865 154 G HN 0.911 nan 8.290 nan 0.000 0.513 155 Y N -1.115 119.205 120.300 0.033 0.000 2.438 155 Y HA 0.384 4.936 4.550 0.002 0.000 0.274 155 Y C 0.857 176.756 175.900 -0.001 0.000 1.085 155 Y CA -0.614 57.502 58.100 0.028 0.000 1.199 155 Y CB 0.111 38.682 38.460 0.185 0.000 1.317 155 Y HN 0.407 nan 8.280 nan 0.000 0.545 156 Q N 2.238 121.667 119.800 -0.620 0.000 2.354 156 Q HA 0.097 4.439 4.340 0.004 0.000 0.244 156 Q C -0.418 175.456 176.000 -0.211 0.000 0.969 156 Q CA 0.459 56.024 55.803 -0.397 0.000 0.885 156 Q CB 0.684 29.160 28.738 -0.437 0.000 1.241 156 Q HN 0.390 nan 8.270 nan 0.000 0.461 157 D N 0.417 120.728 120.400 -0.148 0.000 2.723 157 D HA -0.167 4.475 4.640 0.004 0.000 0.236 157 D C -1.461 174.780 176.300 -0.098 0.000 1.138 157 D CA 1.031 54.961 54.000 -0.117 0.000 0.676 157 D CB -0.827 39.889 40.800 -0.141 0.000 1.069 157 D HN 0.332 nan 8.370 nan 0.000 0.430 158 S N -1.019 114.626 115.700 -0.093 0.000 2.614 158 S HA 0.555 5.027 4.470 0.004 0.000 0.288 158 S C 0.893 175.447 174.600 -0.077 0.000 1.137 158 S CA -0.037 58.113 58.200 -0.082 0.000 0.992 158 S CB 1.672 64.817 63.200 -0.093 0.000 1.026 158 S HN 0.049 nan 8.310 nan 0.000 0.486 159 S N 2.456 118.130 115.700 -0.043 0.000 2.522 159 S HA 0.077 4.549 4.470 0.004 0.000 0.227 159 S C 0.467 175.062 174.600 -0.009 0.000 0.986 159 S CA 0.185 58.381 58.200 -0.007 0.000 0.929 159 S CB 0.036 63.251 63.200 0.025 0.000 0.769 159 S HN 0.615 nan 8.310 nan 0.000 0.529 160 V N 5.250 125.134 119.914 -0.050 0.000 2.408 160 V HA 0.233 4.355 4.120 0.004 0.000 0.267 160 V C -1.918 174.079 176.094 -0.161 0.000 1.047 160 V CA -1.961 60.305 62.300 -0.056 0.000 0.937 160 V CB 0.584 32.380 31.823 -0.045 0.000 0.999 160 V HN 0.201 nan 8.190 nan 0.000 0.472 161 P HA 0.255 nan 4.420 nan 0.000 0.274 161 P C -0.362 176.745 177.300 -0.322 0.000 1.231 161 P CA -0.240 62.598 63.100 -0.435 0.000 0.790 161 P CB 1.026 32.352 31.700 -0.622 0.000 0.951 162 S N 0.166 115.582 115.700 -0.472 0.000 2.654 162 S HA 0.512 4.984 4.470 0.004 0.000 0.283 162 S C -0.125 174.395 174.600 -0.133 0.000 1.180 162 S CA -0.302 57.717 58.200 -0.302 0.000 1.021 162 S CB 0.692 63.668 63.200 -0.373 0.000 1.018 162 S HN 0.439 nan 8.310 nan 0.000 0.532 163 T N 2.174 116.717 114.554 -0.018 0.000 2.815 163 T HA 0.473 4.825 4.350 0.004 0.000 0.289 163 T C -0.385 174.340 174.700 0.042 0.000 1.000 163 T CA -0.310 61.820 62.100 0.050 0.000 0.958 163 T CB 0.253 69.135 68.868 0.024 0.000 0.944 163 T HN 0.396 nan 8.240 nan 0.000 0.442 164 I N 3.293 123.896 120.570 0.055 0.000 2.315 164 I HA 0.433 4.605 4.170 0.004 0.000 0.291 164 I C 0.501 176.593 176.117 -0.041 0.000 1.006 164 I CA -0.613 60.652 61.300 -0.059 0.000 1.265 164 I CB 1.008 38.849 38.000 -0.266 0.000 1.387 164 I HN 0.304 nan 8.210 nan 0.000 0.475 165 R N 6.439 126.893 120.500 -0.077 0.000 2.337 165 R HA 0.588 4.930 4.340 0.004 0.000 0.319 165 R C -1.641 174.586 176.300 -0.121 0.000 0.954 165 R CA -0.495 55.560 56.100 -0.076 0.000 0.840 165 R CB 1.286 31.536 30.300 -0.083 0.000 1.164 165 R HN 0.442 nan 8.270 nan 0.000 0.472 166 V N 4.334 124.188 119.914 -0.099 0.000 2.370 166 V HA 0.404 4.526 4.120 0.004 0.000 0.279 166 V C 0.051 176.027 176.094 -0.196 0.000 1.029 166 V CA -0.559 61.665 62.300 -0.127 0.000 0.870 166 V CB 1.468 33.269 31.823 -0.037 0.000 0.984 166 V HN 0.937 nan 8.190 nan 0.000 0.451 167 T N 1.723 116.140 114.554 -0.228 0.000 2.876 167 T HA 0.670 5.022 4.350 0.004 0.000 0.289 167 T C -1.217 173.306 174.700 -0.294 0.000 1.014 167 T CA -0.721 61.196 62.100 -0.305 0.000 0.986 167 T CB 1.865 70.598 68.868 -0.225 0.000 1.021 167 T HN 0.480 nan 8.240 nan 0.000 0.458 168 Y N 1.785 121.678 120.300 -0.678 0.000 2.349 168 Y HA 0.498 5.050 4.550 0.003 0.000 0.324 168 Y C -1.401 174.295 175.900 -0.339 0.000 1.005 168 Y CA -1.419 56.357 58.100 -0.539 0.000 1.240 168 Y CB 1.464 39.417 38.460 -0.845 0.000 1.117 168 Y HN 0.806 nan 8.280 nan 0.000 0.463 169 D N 6.295 126.383 120.400 -0.520 0.000 2.472 169 D HA 0.223 4.865 4.640 0.004 0.000 0.234 169 D C 0.546 176.595 176.300 -0.420 0.000 1.088 169 D CA -0.089 53.688 54.000 -0.371 0.000 0.882 169 D CB 0.827 41.491 40.800 -0.227 0.000 1.037 169 D HN 0.785 nan 8.370 nan 0.000 0.520 170 L N 2.192 123.189 121.223 -0.377 0.000 2.275 170 L HA -0.070 4.273 4.340 0.004 0.000 0.215 170 L C 1.290 178.075 176.870 -0.142 0.000 1.119 170 L CA 0.918 55.605 54.840 -0.256 0.000 0.790 170 L CB 0.066 42.057 42.059 -0.114 0.000 0.919 170 L HN 0.237 nan 8.230 nan 0.000 0.443 171 E N -1.012 119.115 120.200 -0.122 0.000 2.465 171 E HA -0.037 4.315 4.350 0.004 0.000 0.191 171 E C 0.082 176.633 176.600 -0.081 0.000 1.053 171 E CA 0.192 56.546 56.400 -0.077 0.000 0.869 171 E CB 0.127 29.793 29.700 -0.056 0.000 0.977 171 E HN 0.096 nan 8.360 nan 0.000 0.483 172 D N 0.251 120.586 120.400 -0.108 0.000 2.908 172 D HA 0.061 4.703 4.640 0.004 0.000 0.361 172 D C -0.852 175.393 176.300 -0.091 0.000 1.416 172 D CA -0.247 53.700 54.000 -0.089 0.000 0.796 172 D CB -0.244 40.501 40.800 -0.091 0.000 1.185 172 D HN -0.135 nan 8.370 nan 0.000 0.451 173 D N 1.804 122.153 120.400 -0.085 0.000 2.699 173 D HA -0.232 4.410 4.640 0.004 0.000 0.239 173 D C -0.656 175.589 176.300 -0.091 0.000 1.136 173 D CA 0.857 54.815 54.000 -0.070 0.000 0.668 173 D CB -1.285 39.491 40.800 -0.041 0.000 1.060 173 D HN 0.453 nan 8.370 nan 0.000 0.429 174 N N -1.705 116.890 118.700 -0.175 0.000 2.756 174 N HA -0.248 4.494 4.740 0.004 0.000 0.248 174 N C -0.196 175.212 175.510 -0.170 0.000 1.062 174 N CA 0.612 53.504 53.050 -0.263 0.000 0.696 174 N CB -1.327 37.116 38.487 -0.074 0.000 0.946 174 N HN 0.449 nan 8.380 nan 0.000 0.548 175 L N 0.877 121.989 121.223 -0.185 0.000 2.369 175 L HA 0.359 4.701 4.340 0.004 0.000 0.279 175 L C -0.021 176.840 176.870 -0.015 0.000 1.108 175 L CA -0.284 54.513 54.840 -0.071 0.000 0.852 175 L CB 0.507 42.520 42.059 -0.077 0.000 1.169 175 L HN 0.280 nan 8.230 nan 0.000 0.452 176 L N 6.408 127.714 121.223 0.139 0.000 2.272 176 L HA 0.530 4.872 4.340 0.004 0.000 0.289 176 L C -0.617 176.339 176.870 0.143 0.000 1.032 176 L CA 0.064 55.045 54.840 0.235 0.000 0.810 176 L CB 0.744 43.001 42.059 0.331 0.000 1.205 176 L HN 0.738 nan 8.230 nan 0.000 0.422 177 K N 3.909 124.313 120.400 0.006 0.000 2.422 177 K HA 0.749 5.071 4.320 0.004 0.000 0.251 177 K C -1.940 174.494 176.600 -0.277 0.000 0.933 177 K CA -0.756 55.463 56.287 -0.113 0.000 0.798 177 K CB 2.074 34.512 32.500 -0.103 0.000 1.238 177 K HN 0.446 nan 8.250 nan 0.000 0.428 178 V N 4.006 123.595 119.914 -0.541 0.000 2.487 178 V HA 0.334 4.456 4.120 0.004 0.000 0.298 178 V C -0.843 175.015 176.094 -0.393 0.000 1.028 178 V CA -0.755 61.204 62.300 -0.568 0.000 0.860 178 V CB 1.597 32.828 31.823 -0.988 0.000 0.991 178 V HN 0.818 nan 8.190 nan 0.000 0.427 179 Q N 2.721 122.374 119.800 -0.244 0.000 2.306 179 Q HA 0.758 5.100 4.340 0.004 0.000 0.265 179 Q C -1.275 174.650 176.000 -0.125 0.000 1.022 179 Q CA -0.735 54.972 55.803 -0.161 0.000 0.853 179 Q CB 2.961 31.626 28.738 -0.121 0.000 1.327 179 Q HN 0.557 nan 8.270 nan 0.000 0.449 180 V N 2.596 122.460 119.914 -0.084 0.000 2.407 180 V HA 0.148 4.271 4.120 0.004 0.000 0.291 180 V C -0.809 175.264 176.094 -0.035 0.000 1.018 180 V CA -0.641 61.631 62.300 -0.046 0.000 0.842 180 V CB 1.583 33.393 31.823 -0.020 0.000 0.996 180 V HN 0.865 nan 8.190 nan 0.000 0.426 181 D N 4.743 125.125 120.400 -0.030 0.000 2.708 181 D HA -0.213 4.429 4.640 0.004 0.000 0.236 181 D C 0.953 177.232 176.300 -0.036 0.000 1.146 181 D CA 1.221 55.203 54.000 -0.030 0.000 0.662 181 D CB -0.908 39.875 40.800 -0.028 0.000 1.059 181 D HN 0.856 nan 8.370 nan 0.000 0.428 182 N N -2.255 116.417 118.700 -0.046 0.000 2.967 182 N HA -0.212 4.530 4.740 0.004 0.000 0.218 182 N C -0.113 175.365 175.510 -0.054 0.000 0.870 182 N CA 1.603 54.621 53.050 -0.053 0.000 1.030 182 N CB -0.796 37.663 38.487 -0.046 0.000 1.027 182 N HN 0.511 nan 8.380 nan 0.000 0.603 183 K N 1.420 121.791 120.400 -0.048 0.000 2.205 183 K HA 0.486 4.808 4.320 0.004 0.000 0.279 183 K C 0.250 176.816 176.600 -0.057 0.000 1.027 183 K CA -0.521 55.740 56.287 -0.043 0.000 0.932 183 K CB 1.697 34.179 32.500 -0.030 0.000 1.032 183 K HN -0.150 nan 8.250 nan 0.000 0.466 184 V N 2.838 122.719 119.914 -0.054 0.000 2.529 184 V HA -0.106 4.016 4.120 0.004 0.000 0.292 184 V C 1.167 177.229 176.094 -0.053 0.000 1.028 184 V CA -0.179 62.081 62.300 -0.067 0.000 1.074 184 V CB 0.815 32.611 31.823 -0.045 0.000 0.958 184 V HN 1.054 nan 8.190 nan 0.000 0.481 185 c N 5.914 124.454 118.600 -0.100 0.000 2.568 185 c HA 0.423 4.995 4.570 0.004 0.000 0.284 185 c C 0.492 174.629 174.090 0.079 0.000 1.338 185 c CA 0.442 56.743 56.329 -0.046 0.000 1.724 185 c CB -0.584 41.853 42.510 -0.120 0.000 2.131 185 c HN 0.863 nan 8.230 nan 0.000 0.513 186 F N 0.807 120.740 119.950 -0.028 0.000 2.713 186 F HA 0.632 5.162 4.527 0.004 0.000 0.311 186 F C -1.156 174.654 175.800 0.015 0.000 1.141 186 F CA -0.870 57.122 58.000 -0.014 0.000 0.939 186 F CB 0.600 39.573 39.000 -0.044 0.000 1.325 186 F HN 0.431 nan 8.300 nan 0.000 0.453 187 Q N 0.571 120.584 119.800 0.354 0.000 2.482 187 Q HA 0.747 5.090 4.340 0.004 0.000 0.286 187 Q C -1.890 174.280 176.000 0.283 0.000 1.007 187 Q CA -0.871 55.091 55.803 0.265 0.000 0.801 187 Q CB 2.665 31.460 28.738 0.095 0.000 1.455 187 Q HN 1.040 nan 8.270 nan 0.000 0.398 188 T N -0.384 114.317 114.554 0.245 0.000 2.840 188 T HA 0.475 4.827 4.350 0.004 0.000 0.317 188 T C -0.927 173.834 174.700 0.101 0.000 1.401 188 T CA -0.531 61.672 62.100 0.171 0.000 1.028 188 T CB 1.790 70.787 68.868 0.215 0.000 1.317 188 T HN 0.717 nan 8.240 nan 0.000 0.495 189 R N 1.100 121.631 120.500 0.051 0.000 2.509 189 R HA 0.289 4.632 4.340 0.004 0.000 0.300 189 R C 1.353 177.652 176.300 -0.003 0.000 0.985 189 R CA -0.141 55.971 56.100 0.020 0.000 1.092 189 R CB 0.380 30.683 30.300 0.004 0.000 1.237 189 R HN 0.438 nan 8.270 nan 0.000 0.546 190 K N 0.417 120.804 120.400 -0.022 0.000 2.393 190 K HA 0.132 4.455 4.320 0.004 0.000 0.193 190 K C 0.047 176.571 176.600 -0.127 0.000 1.026 190 K CA 0.373 56.623 56.287 -0.060 0.000 1.064 190 K CB 0.935 33.399 32.500 -0.060 0.000 0.833 190 K HN -0.103 nan 8.250 nan 0.000 0.521 191 V N 2.507 122.318 119.914 -0.173 0.000 2.328 191 V HA 0.234 4.356 4.120 0.004 0.000 0.278 191 V C -0.193 175.751 176.094 -0.250 0.000 1.021 191 V CA -0.634 61.462 62.300 -0.340 0.000 0.838 191 V CB 1.062 32.544 31.823 -0.568 0.000 0.999 191 V HN 0.130 nan 8.190 nan 0.000 0.447 192 R N 4.596 124.991 120.500 -0.175 0.000 2.335 192 R HA 0.418 4.760 4.340 0.004 0.000 0.302 192 R C -1.036 175.291 176.300 0.045 0.000 1.147 192 R CA -0.480 55.641 56.100 0.035 0.000 1.111 192 R CB 0.852 31.194 30.300 0.071 0.000 1.122 192 R HN 0.491 nan 8.270 nan 0.000 0.557 193 F N 4.152 124.202 119.950 0.167 0.000 2.578 193 F HA 0.082 4.612 4.527 0.004 0.000 0.376 193 F C -0.955 174.978 175.800 0.221 0.000 1.085 193 F CA -1.142 56.949 58.000 0.152 0.000 1.260 193 F CB -0.023 38.985 39.000 0.014 0.000 1.095 193 F HN 0.287 nan 8.300 nan 0.000 0.573 194 P HA 0.191 nan 4.420 nan 0.000 0.278 194 P C -0.657 176.855 177.300 0.354 0.000 1.266 194 P CA -0.570 62.715 63.100 0.308 0.000 0.807 194 P CB 0.890 32.718 31.700 0.213 0.000 1.094 195 S N -0.864 114.976 115.700 0.234 0.000 2.566 195 S HA 0.490 4.962 4.470 0.004 0.000 0.280 195 S C 0.654 175.347 174.600 0.155 0.000 1.343 195 S CA 1.052 59.366 58.200 0.191 0.000 1.036 195 S CB -0.246 63.016 63.200 0.103 0.000 0.866 195 S HN 0.977 nan 8.310 nan 0.000 0.526 196 G N 0.649 109.518 108.800 0.116 0.000 2.341 196 G HA2 0.315 4.277 3.960 0.004 0.000 0.293 196 G HA3 0.315 4.277 3.960 0.004 0.000 0.293 196 G C -1.254 173.589 174.900 -0.095 0.000 1.298 196 G CA -0.649 44.413 45.100 -0.062 0.000 0.868 196 G HN 0.671 nan 8.290 nan 0.000 0.540 197 S N -0.431 115.130 115.700 -0.232 0.000 2.422 197 S HA 0.705 5.178 4.470 0.004 0.000 0.308 197 S C -1.052 173.357 174.600 -0.318 0.000 1.097 197 S CA -0.481 57.605 58.200 -0.189 0.000 1.099 197 S CB 0.032 63.141 63.200 -0.150 0.000 0.976 197 S HN 0.446 nan 8.310 nan 0.000 0.471 198 Y N 3.632 123.792 120.300 -0.233 0.000 2.342 198 Y HA 0.560 5.112 4.550 0.003 0.000 0.334 198 Y C 0.679 176.481 175.900 -0.163 0.000 1.067 198 Y CA -0.928 56.964 58.100 -0.347 0.000 1.128 198 Y CB 0.928 38.881 38.460 -0.845 0.000 1.200 198 Y HN 0.420 nan 8.280 nan 0.000 0.464 199 R N 3.858 124.369 120.500 0.018 0.000 2.312 199 R HA 0.512 4.855 4.340 0.004 0.000 0.311 199 R C -1.134 175.435 176.300 0.447 0.000 1.004 199 R CA -0.644 55.571 56.100 0.191 0.000 0.902 199 R CB 0.750 31.084 30.300 0.056 0.000 1.073 199 R HN 0.696 nan 8.270 nan 0.000 0.457 200 I N 1.243 122.110 120.570 0.496 0.000 2.406 200 I HA 0.657 4.829 4.170 0.004 0.000 0.290 200 I C 0.529 176.947 176.117 0.501 0.000 0.999 200 I CA -0.330 61.282 61.300 0.519 0.000 1.124 200 I CB 2.249 40.480 38.000 0.384 0.000 1.289 200 I HN 0.705 nan 8.210 nan 0.000 0.441 201 G N 4.072 113.029 108.800 0.263 0.000 2.488 201 G HA2 0.547 4.509 3.960 0.004 0.000 0.301 201 G HA3 0.547 4.509 3.960 0.004 0.000 0.301 201 G C -2.200 172.457 174.900 -0.406 0.000 1.339 201 G CA -0.489 44.487 45.100 -0.206 0.000 0.803 201 G HN 0.438 nan 8.290 nan 0.000 0.482 202 V N 0.041 119.577 119.914 -0.630 0.000 2.888 202 V HA 0.908 5.030 4.120 0.004 0.000 0.309 202 V C -0.533 175.249 176.094 -0.521 0.000 1.114 202 V CA 0.474 62.317 62.300 -0.763 0.000 0.940 202 V CB 2.104 33.221 31.823 -1.177 0.000 1.021 202 V HN 1.810 nan 8.190 nan 0.000 0.426 203 T N 3.034 117.350 114.554 -0.396 0.000 2.900 203 T HA 0.976 5.328 4.350 0.004 0.000 0.303 203 T C -0.601 173.943 174.700 -0.261 0.000 1.142 203 T CA -0.171 61.837 62.100 -0.154 0.000 1.007 203 T CB 1.864 70.824 68.868 0.154 0.000 1.156 203 T HN 2.031 nan 8.240 nan 0.000 0.490 204 A N 1.616 124.343 122.820 -0.155 0.000 2.606 204 A HA 0.850 5.172 4.320 0.004 0.000 0.293 204 A C -1.393 176.171 177.584 -0.033 0.000 1.082 204 A CA -1.055 50.842 52.037 -0.233 0.000 0.685 204 A CB 1.884 20.639 19.000 -0.410 0.000 1.284 204 A HN 1.247 nan 8.150 nan 0.000 0.408 205 Q N 0.116 119.920 119.800 0.006 0.000 2.379 205 Q HA 0.520 4.862 4.340 0.004 0.000 0.278 205 Q C -0.875 175.249 176.000 0.206 0.000 1.068 205 Q CA -0.713 55.151 55.803 0.102 0.000 0.816 205 Q CB 1.548 30.323 28.738 0.063 0.000 1.387 205 Q HN 0.663 nan 8.270 nan 0.000 0.413 206 N N 0.961 119.782 118.700 0.201 0.000 2.220 206 N HA 0.195 4.937 4.740 0.004 0.000 0.195 206 N C 0.757 176.327 175.510 0.100 0.000 1.123 206 N CA 0.755 53.934 53.050 0.214 0.000 0.874 206 N CB 0.645 39.228 38.487 0.160 0.000 0.995 206 N HN 1.029 nan 8.380 nan 0.000 0.498 207 G N 0.378 109.217 108.800 0.065 0.000 2.697 207 G HA2 -0.038 3.924 3.960 0.004 0.000 0.240 207 G HA3 -0.038 3.924 3.960 0.004 0.000 0.240 207 G C 0.338 175.237 174.900 -0.001 0.000 1.346 207 G CA 0.542 45.660 45.100 0.029 0.000 0.887 207 G HN 0.952 nan 8.290 nan 0.000 0.569 208 A N -1.337 121.479 122.820 -0.006 0.000 2.469 208 A HA 0.648 4.970 4.320 0.004 0.000 0.245 208 A C 0.939 178.504 177.584 -0.030 0.000 1.221 208 A CA 1.061 53.086 52.037 -0.020 0.000 0.946 208 A CB 0.338 19.334 19.000 -0.007 0.000 1.049 208 A HN 1.648 nan 8.150 nan 0.000 0.529 209 V N 1.986 121.882 119.914 -0.031 0.000 2.540 209 V HA 0.011 4.134 4.120 0.004 0.000 0.297 209 V C 1.212 177.269 176.094 -0.063 0.000 1.024 209 V CA 0.890 63.179 62.300 -0.019 0.000 1.105 209 V CB -0.122 31.712 31.823 0.019 0.000 0.938 209 V HN 0.777 nan 8.190 nan 0.000 0.482 210 N N 4.086 122.781 118.700 -0.008 0.000 2.708 210 N HA -0.236 4.506 4.740 0.004 0.000 0.251 210 N C 0.539 176.028 175.510 -0.035 0.000 1.123 210 N CA 1.063 54.120 53.050 0.012 0.000 0.739 210 N CB -1.246 37.304 38.487 0.104 0.000 1.113 210 N HN 0.858 nan 8.380 nan 0.000 0.561 211 N N -1.065 117.602 118.700 -0.055 0.000 2.708 211 N HA -0.267 4.476 4.740 0.004 0.000 0.251 211 N C -0.396 175.043 175.510 -0.119 0.000 1.017 211 N CA 1.390 54.403 53.050 -0.061 0.000 0.742 211 N CB -1.896 36.578 38.487 -0.022 0.000 0.943 211 N HN 0.962 nan 8.380 nan 0.000 0.539 212 N N -0.865 117.672 118.700 -0.272 0.000 2.416 212 N HA 0.283 5.025 4.740 0.004 0.000 0.246 212 N C 0.408 175.766 175.510 -0.253 0.000 1.260 212 N CA 0.340 53.088 53.050 -0.503 0.000 0.897 212 N CB 0.680 38.418 38.487 -1.248 0.000 1.110 212 N HN 0.157 nan 8.380 nan 0.000 0.439 213 A N 0.542 123.258 122.820 -0.174 0.000 2.793 213 A HA 0.143 4.466 4.320 0.004 0.000 0.301 213 A C 0.116 177.674 177.584 -0.043 0.000 1.172 213 A CA -0.566 51.433 52.037 -0.063 0.000 0.973 213 A CB -0.784 18.210 19.000 -0.010 0.000 1.164 213 A HN 0.845 nan 8.150 nan 0.000 0.542 214 E N 0.684 120.829 120.200 -0.092 0.000 2.465 214 E HA 0.163 4.515 4.350 0.004 0.000 0.260 214 E C -0.238 176.273 176.600 -0.148 0.000 0.980 214 E CA 0.247 56.587 56.400 -0.101 0.000 0.927 214 E CB 0.345 29.966 29.700 -0.132 0.000 0.934 214 E HN 0.268 nan 8.360 nan 0.000 0.459 215 S N 4.928 120.521 115.700 -0.178 0.000 2.520 215 S HA 0.333 4.805 4.470 0.004 0.000 0.324 215 S C -1.181 173.344 174.600 -0.125 0.000 1.069 215 S CA -0.720 57.435 58.200 -0.075 0.000 1.121 215 S CB 0.032 63.231 63.200 -0.002 0.000 0.971 215 S HN 0.395 nan 8.310 nan 0.000 0.463 216 F N 3.522 123.537 119.950 0.108 0.000 2.424 216 F HA 0.429 4.958 4.527 0.003 0.000 0.356 216 F C 0.955 176.822 175.800 0.112 0.000 1.110 216 F CA -0.295 57.778 58.000 0.123 0.000 1.161 216 F CB 0.969 40.005 39.000 0.060 0.000 1.115 216 F HN 0.491 nan 8.300 nan 0.000 0.507 217 E N 3.953 124.338 120.200 0.309 0.000 2.293 217 E HA 0.492 4.844 4.350 0.004 0.000 0.270 217 E C -1.186 175.583 176.600 0.282 0.000 0.879 217 E CA -0.888 55.665 56.400 0.254 0.000 0.756 217 E CB 2.727 32.574 29.700 0.245 0.000 1.208 217 E HN 0.241 nan 8.360 nan 0.000 0.428 218 I N 2.836 123.582 120.570 0.293 0.000 2.354 218 I HA 0.226 4.398 4.170 0.004 0.000 0.292 218 I C 0.372 176.763 176.117 0.456 0.000 0.989 218 I CA -0.119 61.383 61.300 0.337 0.000 1.188 218 I CB 0.494 38.647 38.000 0.254 0.000 1.342 218 I HN 0.746 nan 8.210 nan 0.000 0.457 219 F N 3.563 123.602 119.950 0.148 0.000 2.437 219 F HA 0.188 4.718 4.527 0.005 0.000 0.288 219 F C 1.109 176.930 175.800 0.036 0.000 1.085 219 F CA -0.007 58.039 58.000 0.077 0.000 1.430 219 F CB 0.858 39.901 39.000 0.072 0.000 1.120 219 F HN 0.398 nan 8.300 nan 0.000 0.556 220 K N 0.428 120.977 120.400 0.249 0.000 2.610 220 K HA 0.294 4.616 4.320 0.004 0.000 0.278 220 K C -1.806 174.803 176.600 0.015 0.000 0.964 220 K CA -0.652 55.689 56.287 0.089 0.000 0.859 220 K CB 2.363 34.934 32.500 0.119 0.000 1.434 220 K HN -0.112 nan 8.250 nan 0.000 0.410 221 M N 3.414 122.920 119.600 -0.157 0.000 2.324 221 M HA 0.343 4.825 4.480 0.004 0.000 0.288 221 M C -1.949 174.227 176.300 -0.206 0.000 1.097 221 M CA -0.290 54.804 55.300 -0.344 0.000 0.928 221 M CB 2.293 34.367 32.600 -0.877 0.000 1.648 221 M HN 0.754 nan 8.290 nan 0.000 0.460 222 Q N 3.659 123.348 119.800 -0.184 0.000 2.330 222 Q HA 0.486 4.828 4.340 0.004 0.000 0.269 222 Q C -1.894 173.967 176.000 -0.232 0.000 1.022 222 Q CA -0.447 55.229 55.803 -0.213 0.000 0.796 222 Q CB 3.235 31.879 28.738 -0.157 0.000 1.271 222 Q HN 0.682 nan 8.270 nan 0.000 0.450 223 F N 2.901 122.592 119.950 -0.432 0.000 2.444 223 F HA 0.550 5.079 4.527 0.004 0.000 0.342 223 F C -1.438 174.106 175.800 -0.428 0.000 1.121 223 F CA -0.646 57.186 58.000 -0.279 0.000 0.997 223 F CB 0.769 39.674 39.000 -0.159 0.000 1.130 223 F HN 0.418 nan 8.300 nan 0.000 0.454 224 F N 3.682 123.492 119.950 -0.233 0.000 2.546 224 F HA 0.406 4.935 4.527 0.003 0.000 0.320 224 F C 0.111 175.877 175.800 -0.057 0.000 1.076 224 F CA -1.144 56.825 58.000 -0.052 0.000 0.928 224 F CB 1.133 40.087 39.000 -0.078 0.000 1.189 224 F HN 0.346 nan 8.300 nan 0.000 0.465 225 N N 1.413 120.291 118.700 0.296 0.000 2.508 225 N HA 0.436 5.178 4.740 0.004 0.000 0.264 225 N C 0.431 176.043 175.510 0.170 0.000 1.216 225 N CA 0.790 53.994 53.050 0.257 0.000 0.943 225 N CB 1.063 39.707 38.487 0.262 0.000 1.113 225 N HN 0.937 nan 8.380 nan 0.000 0.447 226 G N -0.829 108.044 108.800 0.122 0.000 2.782 226 G HA2 -0.128 3.834 3.960 0.004 0.000 0.228 226 G HA3 -0.128 3.834 3.960 0.004 0.000 0.228 226 G C -0.348 174.524 174.900 -0.046 0.000 1.372 226 G CA -0.116 45.003 45.100 0.033 0.000 0.862 226 G HN 0.873 nan 8.290 nan 0.000 0.547 227 V N 0.000 119.857 119.914 -0.095 0.000 2.409 227 V HA 0.000 4.122 4.120 0.004 0.000 0.244 227 V CA 0.000 62.209 62.300 -0.151 0.000 1.235 227 V CB 0.000 31.726 31.823 -0.161 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556