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 2v82_1_A DATA FIRST_RESID 2 DATA SEQUENCE QWQTKLPLIA ILRGITPDEA LAHVGAVIDA GFDAVEIPLN SPQWEQSIPA DATA SEQUENCE IVDAYGDKAL IGAGTVLKPE QVDALARXGC QLIVTPNIHS EVIRRAVGYG DATA SEQUENCE XTVCPGCATA TEAFTALEAG AQALKIFPSS AFGPQYIKAL KAVLPSDIAV DATA SEQUENCE FAVGGVTPEN LAQWIDAGCA GAGLGSDLYR AGQSVERTAQ QAAAFVKAYR DATA SEQUENCE EAVQLH 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.143 176.000 0.239 0.000 1.003 2 Q CA 0.000 55.897 55.803 0.156 0.000 1.022 2 Q CB 0.000 28.808 28.738 0.116 0.000 1.108 3 W N 2.940 124.290 121.300 0.084 0.000 2.264 3 W HA 0.014 4.791 4.660 0.196 0.000 0.331 3 W C -0.012 176.547 176.519 0.068 0.000 1.364 3 W CA 0.951 58.370 57.345 0.122 0.000 1.253 3 W CB 0.681 30.273 29.460 0.219 0.000 1.215 3 W HN 0.734 nan 8.180 nan 0.000 0.561 4 Q N 2.959 122.551 119.800 -0.347 0.000 2.201 4 Q HA 0.028 4.483 4.340 0.191 0.000 0.217 4 Q C 0.484 176.323 176.000 -0.268 0.000 0.860 4 Q CA 0.094 55.749 55.803 -0.247 0.000 0.984 4 Q CB 0.534 29.130 28.738 -0.236 0.000 1.095 4 Q HN 0.295 nan 8.270 nan 0.000 0.477 5 T N -3.920 110.460 114.554 -0.290 0.000 2.856 5 T HA 0.349 4.814 4.350 0.191 0.000 0.283 5 T C 0.756 175.490 174.700 0.057 0.000 1.008 5 T CA -0.875 61.162 62.100 -0.105 0.000 0.997 5 T CB 2.062 70.869 68.868 -0.102 0.000 0.992 5 T HN -0.058 nan 8.240 nan 0.000 0.454 6 K N 0.840 121.257 120.400 0.029 0.000 2.001 6 K HA -0.126 4.309 4.320 0.191 0.000 0.223 6 K C 0.279 176.894 176.600 0.025 0.000 1.055 6 K CA 1.442 57.749 56.287 0.034 0.000 0.965 6 K CB -0.454 32.058 32.500 0.020 0.000 0.730 6 K HN 0.393 nan 8.250 nan 0.000 0.449 7 L N 1.555 122.757 121.223 -0.035 0.000 2.275 7 L HA 0.164 4.618 4.340 0.191 0.000 0.288 7 L C -2.055 174.721 176.870 -0.156 0.000 1.046 7 L CA -1.678 53.036 54.840 -0.209 0.000 0.805 7 L CB 1.448 43.315 42.059 -0.320 0.000 1.193 7 L HN 0.085 nan 8.230 nan 0.000 0.426 8 P HA 0.126 nan 4.420 nan 0.000 0.226 8 P C -0.799 176.402 177.300 -0.165 0.000 1.758 8 P CA 0.182 63.234 63.100 -0.080 0.000 0.896 8 P CB -0.174 31.402 31.700 -0.208 0.000 1.784 9 L N 0.713 121.801 121.223 -0.226 0.000 2.341 9 L HA 0.525 4.980 4.340 0.191 0.000 0.278 9 L C 0.345 177.216 176.870 0.002 0.000 1.005 9 L CA -1.114 53.589 54.840 -0.229 0.000 0.818 9 L CB 2.148 43.836 42.059 -0.618 0.000 1.259 9 L HN -0.126 nan 8.230 nan 0.000 0.418 10 I N 2.644 123.247 120.570 0.056 0.000 2.339 10 I HA 0.440 4.725 4.170 0.191 0.000 0.290 10 I C 0.393 176.584 176.117 0.123 0.000 0.994 10 I CA -0.343 61.007 61.300 0.084 0.000 1.191 10 I CB 1.816 39.762 38.000 -0.090 0.000 1.343 10 I HN 0.627 nan 8.210 nan 0.000 0.458 11 A N 8.046 130.944 122.820 0.130 0.000 2.354 11 A HA 0.644 5.079 4.320 0.191 0.000 0.281 11 A C -0.274 177.230 177.584 -0.133 0.000 1.174 11 A CA -0.137 51.818 52.037 -0.137 0.000 0.828 11 A CB -0.164 18.590 19.000 -0.410 0.000 1.099 11 A HN 0.698 nan 8.150 nan 0.000 0.516 12 I N 3.592 124.084 120.570 -0.130 0.000 2.354 12 I HA 0.214 4.499 4.170 0.191 0.000 0.286 12 I C -0.523 175.534 176.117 -0.099 0.000 1.007 12 I CA -0.058 61.172 61.300 -0.117 0.000 1.167 12 I CB 1.402 39.336 38.000 -0.109 0.000 1.320 12 I HN 0.514 nan 8.210 nan 0.000 0.458 13 L N 6.897 128.022 121.223 -0.164 0.000 2.589 13 L HA 0.438 4.892 4.340 0.191 0.000 0.244 13 L C 0.469 177.260 176.870 -0.130 0.000 1.159 13 L CA -0.372 54.297 54.840 -0.285 0.000 1.074 13 L CB 0.002 41.697 42.059 -0.606 0.000 1.391 13 L HN 0.553 nan 8.230 nan 0.000 0.423 14 R N 1.404 121.943 120.500 0.064 0.000 2.401 14 R HA 0.351 4.806 4.340 0.191 0.000 0.299 14 R C 1.157 177.549 176.300 0.154 0.000 1.064 14 R CA 1.051 57.187 56.100 0.060 0.000 1.000 14 R CB 0.534 30.856 30.300 0.037 0.000 0.973 14 R HN 0.683 nan 8.270 nan 0.000 0.438 15 G N 4.080 112.936 108.800 0.093 0.000 2.176 15 G HA2 -0.300 3.775 3.960 0.191 0.000 0.253 15 G HA3 -0.300 3.775 3.960 0.191 0.000 0.253 15 G C 0.229 175.211 174.900 0.136 0.000 0.979 15 G CA 0.089 45.255 45.100 0.110 0.000 0.641 15 G HN 0.655 nan 8.290 nan 0.000 0.530 16 I N 2.503 123.128 120.570 0.092 0.000 2.752 16 I HA 0.431 4.715 4.170 0.191 0.000 0.287 16 I C 1.326 177.440 176.117 -0.004 0.000 1.188 16 I CA 0.823 62.107 61.300 -0.027 0.000 1.427 16 I CB 0.751 38.528 38.000 -0.372 0.000 1.365 16 I HN 0.381 nan 8.210 nan 0.000 0.585 17 T N 3.591 118.146 114.554 0.003 0.000 2.943 17 T HA 0.453 4.918 4.350 0.191 0.000 0.284 17 T C -1.913 172.792 174.700 0.008 0.000 1.015 17 T CA -1.720 60.389 62.100 0.015 0.000 1.042 17 T CB 1.454 70.336 68.868 0.023 0.000 1.055 17 T HN 0.366 nan 8.240 nan 0.000 0.500 18 P HA -0.153 nan 4.420 nan 0.000 0.216 18 P C 1.353 178.666 177.300 0.021 0.000 1.153 18 P CA 1.295 64.400 63.100 0.009 0.000 0.858 18 P CB -0.036 31.661 31.700 -0.006 0.000 0.789 19 D N 0.005 120.420 120.400 0.025 0.000 2.312 19 D HA -0.174 4.581 4.640 0.191 0.000 0.211 19 D C 1.332 177.670 176.300 0.065 0.000 0.964 19 D CA 1.020 55.042 54.000 0.037 0.000 0.877 19 D CB -0.454 40.365 40.800 0.032 0.000 0.924 19 D HN 0.416 nan 8.370 nan 0.000 0.515 20 E N 0.028 120.273 120.200 0.075 0.000 2.473 20 E HA 0.300 4.765 4.350 0.191 0.000 0.204 20 E C 1.964 178.656 176.600 0.154 0.000 0.994 20 E CA 0.219 56.709 56.400 0.149 0.000 0.945 20 E CB 0.053 29.852 29.700 0.166 0.000 0.990 20 E HN 0.170 nan 8.360 nan 0.000 0.493 21 A N 2.535 125.392 122.820 0.062 0.000 1.892 21 A HA -0.164 4.271 4.320 0.191 0.000 0.218 21 A C 2.296 179.942 177.584 0.103 0.000 1.188 21 A CA 1.371 53.429 52.037 0.035 0.000 0.631 21 A CB -0.813 18.202 19.000 0.025 0.000 0.822 21 A HN 0.264 nan 8.150 nan 0.000 0.447 22 L N -1.085 120.227 121.223 0.148 0.000 2.046 22 L HA -0.196 4.258 4.340 0.191 0.000 0.208 22 L C 3.097 180.095 176.870 0.213 0.000 1.077 22 L CA 1.129 56.125 54.840 0.260 0.000 0.747 22 L CB -0.671 41.495 42.059 0.177 0.000 0.896 22 L HN 0.471 nan 8.230 nan 0.000 0.432 23 A N -0.963 121.932 122.820 0.126 0.000 1.873 23 A HA -0.192 4.242 4.320 0.191 0.000 0.215 23 A C 2.135 179.684 177.584 -0.059 0.000 1.186 23 A CA 1.173 53.231 52.037 0.035 0.000 0.616 23 A CB -0.743 18.256 19.000 0.000 0.000 0.823 23 A HN 0.410 nan 8.150 nan 0.000 0.442 24 H N -0.945 118.096 119.070 -0.048 0.000 2.395 24 H HA -0.043 4.628 4.556 0.191 0.000 0.299 24 H C 2.253 177.463 175.328 -0.197 0.000 1.070 24 H CA 1.629 57.615 56.048 -0.103 0.000 1.356 24 H CB -0.021 29.654 29.762 -0.145 0.000 1.401 24 H HN 0.310 nan 8.280 nan 0.000 0.524 25 V N 0.313 120.152 119.914 -0.124 0.000 2.358 25 V HA -0.148 4.087 4.120 0.191 0.000 0.246 25 V C 2.755 178.532 176.094 -0.528 0.000 1.047 25 V CA 1.694 63.790 62.300 -0.340 0.000 1.035 25 V CB -0.909 30.697 31.823 -0.361 0.000 0.658 25 V HN 0.505 nan 8.190 nan 0.000 0.452 26 G N -0.369 108.142 108.800 -0.482 0.000 2.422 26 G HA2 -0.206 3.869 3.960 0.191 0.000 0.218 26 G HA3 -0.206 3.869 3.960 0.191 0.000 0.218 26 G C 1.763 176.561 174.900 -0.170 0.000 1.146 26 G CA 1.081 45.981 45.100 -0.333 0.000 0.769 26 G HN 0.592 nan 8.290 nan 0.000 0.547 27 A N 0.711 123.445 122.820 -0.144 0.000 1.858 27 A HA -0.008 4.427 4.320 0.191 0.000 0.216 27 A C 2.759 180.287 177.584 -0.094 0.000 1.190 27 A CA 2.899 54.875 52.037 -0.101 0.000 0.617 27 A CB -1.020 17.911 19.000 -0.114 0.000 0.827 27 A HN 0.928 nan 8.150 nan 0.000 0.443 28 V N -1.600 118.214 119.914 -0.166 0.000 2.343 28 V HA -0.213 4.022 4.120 0.191 0.000 0.247 28 V C 2.257 178.336 176.094 -0.025 0.000 1.051 28 V CA 1.999 64.168 62.300 -0.218 0.000 1.036 28 V CB -0.955 30.555 31.823 -0.521 0.000 0.654 28 V HN 0.490 nan 8.190 nan 0.000 0.451 29 I N 0.599 121.120 120.570 -0.082 0.000 2.252 29 I HA -0.169 4.116 4.170 0.191 0.000 0.245 29 I C 2.473 178.615 176.117 0.042 0.000 1.102 29 I CA 2.001 63.296 61.300 -0.009 0.000 1.385 29 I CB -0.645 37.281 38.000 -0.123 0.000 1.064 29 I HN 0.276 nan 8.210 nan 0.000 0.414 30 D N 1.066 121.473 120.400 0.011 0.000 2.221 30 D HA -0.153 4.602 4.640 0.191 0.000 0.204 30 D C 2.075 178.417 176.300 0.070 0.000 0.982 30 D CA 1.438 55.462 54.000 0.039 0.000 0.857 30 D CB 0.011 40.824 40.800 0.022 0.000 0.934 30 D HN 0.373 nan 8.370 nan 0.000 0.475 31 A N -1.002 121.881 122.820 0.105 0.000 2.081 31 A HA 0.422 4.857 4.320 0.191 0.000 0.214 31 A C 1.798 179.492 177.584 0.182 0.000 1.158 31 A CA 1.385 53.513 52.037 0.151 0.000 0.724 31 A CB 0.349 19.464 19.000 0.191 0.000 0.826 31 A HN 0.287 nan 8.150 nan 0.000 0.463 32 G N -2.615 106.304 108.800 0.198 0.000 2.559 32 G HA2 -0.034 4.041 3.960 0.191 0.000 0.202 32 G HA3 -0.034 4.041 3.960 0.191 0.000 0.202 32 G C -0.094 174.860 174.900 0.090 0.000 0.992 32 G CA -0.433 44.737 45.100 0.117 0.000 0.764 32 G HN 0.152 nan 8.290 nan 0.000 0.525 33 F N 2.329 122.281 119.950 0.003 0.000 2.518 33 F HA 0.451 5.092 4.527 0.189 0.000 0.359 33 F C 1.097 176.891 175.800 -0.010 0.000 1.118 33 F CA 0.723 58.717 58.000 -0.010 0.000 1.287 33 F CB 1.183 40.167 39.000 -0.026 0.000 1.132 33 F HN 0.217 nan 8.300 nan 0.000 0.587 34 D N 0.095 120.578 120.400 0.139 0.000 2.692 34 D HA 0.465 5.220 4.640 0.191 0.000 0.290 34 D C -0.701 175.668 176.300 0.115 0.000 1.455 34 D CA -0.249 53.812 54.000 0.102 0.000 0.796 34 D CB 0.159 40.992 40.800 0.054 0.000 1.131 34 D HN 0.480 nan 8.370 nan 0.000 0.467 35 A N 0.065 122.989 122.820 0.173 0.000 2.459 35 A HA 0.709 5.144 4.320 0.191 0.000 0.296 35 A C -1.362 176.302 177.584 0.133 0.000 1.039 35 A CA -0.697 51.433 52.037 0.154 0.000 0.698 35 A CB 1.824 20.966 19.000 0.236 0.000 1.261 35 A HN 0.135 nan 8.150 nan 0.000 0.405 36 V N 1.828 121.771 119.914 0.047 0.000 2.888 36 V HA 0.730 4.965 4.120 0.191 0.000 0.309 36 V C -0.822 175.246 176.094 -0.042 0.000 1.114 36 V CA -0.516 61.771 62.300 -0.023 0.000 0.940 36 V CB 2.072 33.855 31.823 -0.067 0.000 1.021 36 V HN 1.196 nan 8.190 nan 0.000 0.426 37 E N 3.688 123.841 120.200 -0.078 0.000 2.356 37 E HA 0.746 5.211 4.350 0.191 0.000 0.275 37 E C -1.595 174.937 176.600 -0.114 0.000 0.904 37 E CA -0.740 55.606 56.400 -0.089 0.000 0.757 37 E CB 2.435 32.076 29.700 -0.099 0.000 1.232 37 E HN 0.509 nan 8.360 nan 0.000 0.442 38 I N 2.559 123.066 120.570 -0.105 0.000 2.355 38 I HA 0.355 4.640 4.170 0.191 0.000 0.288 38 I C -2.244 173.792 176.117 -0.136 0.000 0.999 38 I CA -2.588 58.651 61.300 -0.103 0.000 1.163 38 I CB 1.781 39.752 38.000 -0.048 0.000 1.316 38 I HN 0.362 nan 8.210 nan 0.000 0.454 39 P HA 0.053 nan 4.420 nan 0.000 0.266 39 P C 0.771 177.926 177.300 -0.242 0.000 1.195 39 P CA -0.039 62.948 63.100 -0.188 0.000 0.768 39 P CB 0.659 32.278 31.700 -0.136 0.000 0.838 40 L N 2.003 122.973 121.223 -0.422 0.000 2.551 40 L HA -0.081 4.373 4.340 0.191 0.000 0.228 40 L C 1.394 178.087 176.870 -0.295 0.000 1.153 40 L CA 0.943 55.321 54.840 -0.771 0.000 0.851 40 L CB -0.771 40.691 42.059 -0.996 0.000 0.959 40 L HN 0.489 nan 8.230 nan 0.000 0.451 41 N N -1.487 117.139 118.700 -0.124 0.000 2.370 41 N HA -0.045 4.810 4.740 0.191 0.000 0.198 41 N C 0.211 175.759 175.510 0.062 0.000 1.156 41 N CA -0.111 52.943 53.050 0.006 0.000 0.839 41 N CB -0.096 38.387 38.487 -0.008 0.000 0.989 41 N HN -0.052 nan 8.380 nan 0.000 0.468 42 S N 2.367 118.117 115.700 0.085 0.000 2.565 42 S HA 0.320 4.905 4.470 0.191 0.000 0.274 42 S C -2.397 172.316 174.600 0.188 0.000 1.309 42 S CA -0.945 57.325 58.200 0.117 0.000 1.043 42 S CB 0.980 64.234 63.200 0.090 0.000 0.939 42 S HN 0.278 nan 8.310 nan 0.000 0.504 43 P HA 0.078 nan 4.420 nan 0.000 0.271 43 P C -0.711 176.618 177.300 0.048 0.000 1.220 43 P CA 0.125 63.273 63.100 0.079 0.000 0.768 43 P CB 0.116 31.842 31.700 0.043 0.000 0.848 44 Q N 1.043 120.824 119.800 -0.030 0.000 2.453 44 Q HA -0.172 4.283 4.340 0.191 0.000 0.294 44 Q C 0.938 176.868 176.000 -0.117 0.000 1.295 44 Q CA 0.467 56.184 55.803 -0.143 0.000 0.853 44 Q CB -1.633 27.049 28.738 -0.093 0.000 1.193 44 Q HN 0.752 nan 8.270 nan 0.000 0.461 45 W N 0.964 122.247 121.300 -0.029 0.000 2.364 45 W HA -0.184 4.593 4.660 0.196 0.000 0.281 45 W C 1.223 177.721 176.519 -0.036 0.000 1.219 45 W CA 1.417 58.740 57.345 -0.037 0.000 1.220 45 W CB -0.537 28.898 29.460 -0.042 0.000 1.127 45 W HN 0.369 nan 8.180 nan 0.000 0.556 46 E N 1.162 120.979 120.200 -0.639 0.000 2.516 46 E HA -0.136 4.329 4.350 0.191 0.000 0.199 46 E C 1.625 178.091 176.600 -0.224 0.000 1.069 46 E CA 0.776 56.861 56.400 -0.525 0.000 0.876 46 E CB -0.519 28.632 29.700 -0.915 0.000 0.843 46 E HN 0.549 nan 8.360 nan 0.000 0.530 47 Q N 0.517 120.221 119.800 -0.160 0.000 2.287 47 Q HA 0.092 4.546 4.340 0.191 0.000 0.201 47 Q C 2.181 178.169 176.000 -0.020 0.000 0.946 47 Q CA 0.884 56.638 55.803 -0.081 0.000 0.868 47 Q CB 0.304 28.995 28.738 -0.078 0.000 0.967 47 Q HN 0.178 nan 8.270 nan 0.000 0.516 48 S N 1.186 116.894 115.700 0.013 0.000 2.355 48 S HA -0.100 4.484 4.470 0.191 0.000 0.222 48 S C 2.001 176.635 174.600 0.058 0.000 1.031 48 S CA 0.961 59.185 58.200 0.039 0.000 0.993 48 S CB -0.178 63.051 63.200 0.049 0.000 0.859 48 S HN 0.222 nan 8.310 nan 0.000 0.453 49 I N 2.336 122.965 120.570 0.098 0.000 2.113 49 I HA -0.134 4.151 4.170 0.191 0.000 0.238 49 I C -0.742 175.412 176.117 0.061 0.000 1.070 49 I CA 1.160 62.519 61.300 0.097 0.000 1.332 49 I CB -1.280 36.818 38.000 0.164 0.000 1.044 49 I HN 0.219 nan 8.210 nan 0.000 0.402 50 P HA -0.186 nan 4.420 nan 0.000 0.218 50 P C 1.353 178.655 177.300 0.003 0.000 1.148 50 P CA 1.963 65.072 63.100 0.015 0.000 0.822 50 P CB -0.079 31.619 31.700 -0.003 0.000 0.784 51 A N -0.042 122.781 122.820 0.006 0.000 1.902 51 A HA -0.153 4.282 4.320 0.191 0.000 0.217 51 A C 2.310 179.895 177.584 0.003 0.000 1.181 51 A CA 1.505 53.539 52.037 -0.005 0.000 0.623 51 A CB -1.512 17.491 19.000 0.005 0.000 0.818 51 A HN 0.157 nan 8.150 nan 0.000 0.443 52 I N -0.836 119.769 120.570 0.059 0.000 2.500 52 I HA -0.128 4.156 4.170 0.191 0.000 0.252 52 I C 2.228 178.416 176.117 0.119 0.000 1.142 52 I CA 0.451 61.844 61.300 0.155 0.000 1.451 52 I CB -0.082 38.024 38.000 0.176 0.000 1.093 52 I HN 0.122 nan 8.210 nan 0.000 0.430 53 V N 0.763 120.710 119.914 0.055 0.000 2.332 53 V HA -0.316 3.919 4.120 0.191 0.000 0.248 53 V C 2.006 178.096 176.094 -0.006 0.000 1.055 53 V CA 1.995 64.312 62.300 0.028 0.000 1.038 53 V CB -0.529 31.299 31.823 0.009 0.000 0.651 53 V HN 0.427 nan 8.190 nan 0.000 0.450 54 D N -0.273 120.105 120.400 -0.036 0.000 2.162 54 D HA 0.008 4.763 4.640 0.191 0.000 0.203 54 D C 2.183 178.401 176.300 -0.138 0.000 0.967 54 D CA 1.420 55.378 54.000 -0.070 0.000 0.840 54 D CB 0.008 40.770 40.800 -0.064 0.000 0.972 54 D HN 0.436 nan 8.370 nan 0.000 0.482 55 A N -0.335 122.339 122.820 -0.243 0.000 1.930 55 A HA -0.107 4.328 4.320 0.191 0.000 0.215 55 A C 1.126 178.348 177.584 -0.604 0.000 1.176 55 A CA 1.077 52.790 52.037 -0.541 0.000 0.632 55 A CB -0.301 18.164 19.000 -0.892 0.000 0.819 55 A HN 0.245 nan 8.150 nan 0.000 0.445 56 Y N -1.749 118.547 120.300 -0.007 0.000 2.499 56 Y HA 0.281 4.945 4.550 0.192 0.000 0.253 56 Y C 2.263 178.160 175.900 -0.006 0.000 1.105 56 Y CA -0.608 57.490 58.100 -0.004 0.000 1.240 56 Y CB -0.532 37.926 38.460 -0.002 0.000 1.289 56 Y HN 0.224 nan 8.280 nan 0.000 0.534 57 G N 0.403 109.256 108.800 0.090 0.000 2.485 57 G HA2 -0.224 3.851 3.960 0.191 0.000 0.221 57 G HA3 -0.224 3.851 3.960 0.191 0.000 0.221 57 G C 1.064 175.985 174.900 0.034 0.000 1.115 57 G CA 1.573 46.703 45.100 0.049 0.000 0.751 57 G HN 0.300 nan 8.290 nan 0.000 0.567 58 D N -0.867 119.553 120.400 0.034 0.000 2.363 58 D HA 0.118 4.873 4.640 0.191 0.000 0.214 58 D C 1.714 178.038 176.300 0.041 0.000 1.093 58 D CA 0.202 54.216 54.000 0.023 0.000 0.837 58 D CB 0.593 41.399 40.800 0.009 0.000 0.948 58 D HN 0.337 nan 8.370 nan 0.000 0.507 59 K N -0.098 120.348 120.400 0.076 0.000 2.425 59 K HA 0.326 4.760 4.320 0.191 0.000 0.201 59 K C 0.000 176.644 176.600 0.073 0.000 1.128 59 K CA 0.064 56.403 56.287 0.087 0.000 1.000 59 K CB 1.345 33.932 32.500 0.145 0.000 0.961 59 K HN 0.003 nan 8.250 nan 0.000 0.555 60 A N 0.665 123.527 122.820 0.070 0.000 2.612 60 A HA 0.418 4.852 4.320 0.191 0.000 0.293 60 A C -1.945 175.658 177.584 0.032 0.000 1.075 60 A CA -0.770 51.297 52.037 0.051 0.000 0.680 60 A CB 0.963 19.995 19.000 0.054 0.000 1.279 60 A HN 0.086 nan 8.150 nan 0.000 0.411 61 L N 2.328 123.561 121.223 0.016 0.000 2.456 61 L HA 0.376 4.831 4.340 0.191 0.000 0.277 61 L C -0.741 176.135 176.870 0.010 0.000 1.124 61 L CA 0.187 55.022 54.840 -0.009 0.000 0.880 61 L CB -0.282 41.754 42.059 -0.039 0.000 1.192 61 L HN 0.451 nan 8.230 nan 0.000 0.463 62 I N 5.080 125.653 120.570 0.005 0.000 2.377 62 I HA 0.728 5.013 4.170 0.191 0.000 0.293 62 I C 0.699 176.809 176.117 -0.012 0.000 0.987 62 I CA -0.218 61.088 61.300 0.009 0.000 1.185 62 I CB 0.660 38.681 38.000 0.035 0.000 1.341 62 I HN 0.699 nan 8.210 nan 0.000 0.455 63 G N 3.973 112.759 108.800 -0.023 0.000 2.588 63 G HA2 0.773 4.848 3.960 0.191 0.000 0.281 63 G HA3 0.773 4.848 3.960 0.191 0.000 0.281 63 G C -1.947 172.912 174.900 -0.068 0.000 1.223 63 G CA -0.034 45.040 45.100 -0.044 0.000 0.871 63 G HN 0.762 nan 8.290 nan 0.000 0.492 64 A N -1.501 121.257 122.820 -0.104 0.000 2.454 64 A HA 0.958 5.393 4.320 0.191 0.000 0.302 64 A C 0.077 177.552 177.584 -0.181 0.000 1.079 64 A CA 0.193 52.135 52.037 -0.160 0.000 0.731 64 A CB 1.615 20.483 19.000 -0.221 0.000 1.299 64 A HN 1.972 nan 8.150 nan 0.000 0.413 65 G N -1.171 107.500 108.800 -0.215 0.000 2.735 65 G HA2 0.571 4.645 3.960 0.191 0.000 0.301 65 G HA3 0.571 4.645 3.960 0.191 0.000 0.301 65 G C -0.045 174.702 174.900 -0.255 0.000 1.279 65 G CA 0.080 45.049 45.100 -0.219 0.000 1.019 65 G HN 1.682 nan 8.290 nan 0.000 0.497 66 T N -1.533 112.879 114.554 -0.237 0.000 3.946 66 T HA -0.211 4.254 4.350 0.191 0.000 0.356 66 T C 0.242 174.804 174.700 -0.230 0.000 0.758 66 T CA 0.648 62.616 62.100 -0.220 0.000 1.911 66 T CB -1.851 66.897 68.868 -0.199 0.000 1.835 66 T HN 0.769 nan 8.240 nan 0.000 0.807 67 V N 1.700 121.483 119.914 -0.219 0.000 2.353 67 V HA 0.292 4.527 4.120 0.191 0.000 0.264 67 V C 1.322 177.311 176.094 -0.175 0.000 1.049 67 V CA -0.159 62.008 62.300 -0.221 0.000 0.896 67 V CB 0.965 32.667 31.823 -0.202 0.000 1.025 67 V HN 0.572 nan 8.190 nan 0.000 0.475 68 L N 3.670 124.791 121.223 -0.170 0.000 2.672 68 L HA 0.356 4.811 4.340 0.191 0.000 0.236 68 L C 0.721 177.460 176.870 -0.219 0.000 1.092 68 L CA 0.342 55.096 54.840 -0.144 0.000 0.887 68 L CB 0.257 42.269 42.059 -0.078 0.000 1.168 68 L HN 0.459 nan 8.230 nan 0.000 0.502 69 K N -0.249 120.030 120.400 -0.203 0.000 2.378 69 K HA 0.326 4.760 4.320 0.191 0.000 0.252 69 K C -2.026 174.473 176.600 -0.169 0.000 0.931 69 K CA -1.838 54.334 56.287 -0.192 0.000 0.794 69 K CB 2.359 34.814 32.500 -0.076 0.000 1.181 69 K HN -0.393 nan 8.250 nan 0.000 0.425 70 P HA -0.291 nan 4.420 nan 0.000 0.216 70 P C 0.862 178.159 177.300 -0.005 0.000 1.157 70 P CA 1.477 64.538 63.100 -0.066 0.000 0.880 70 P CB 0.242 31.931 31.700 -0.018 0.000 0.791 71 E N 0.228 120.430 120.200 0.004 0.000 2.265 71 E HA -0.223 4.241 4.350 0.191 0.000 0.196 71 E C 1.764 178.387 176.600 0.039 0.000 0.996 71 E CA 1.213 57.633 56.400 0.034 0.000 0.832 71 E CB -1.062 28.661 29.700 0.039 0.000 0.756 71 E HN 0.459 nan 8.360 nan 0.000 0.491 72 Q N 0.813 120.616 119.800 0.005 0.000 2.083 72 Q HA -0.046 4.408 4.340 0.191 0.000 0.198 72 Q C 2.543 178.524 176.000 -0.031 0.000 0.969 72 Q CA 1.425 57.223 55.803 -0.008 0.000 0.838 72 Q CB -0.148 28.523 28.738 -0.111 0.000 0.900 72 Q HN 0.149 nan 8.270 nan 0.000 0.436 73 V N 2.115 122.010 119.914 -0.032 0.000 2.282 73 V HA -0.311 3.923 4.120 0.191 0.000 0.249 73 V C 1.738 177.820 176.094 -0.020 0.000 1.057 73 V CA 2.118 64.414 62.300 -0.006 0.000 1.032 73 V CB -0.669 31.196 31.823 0.069 0.000 0.645 73 V HN 0.355 nan 8.190 nan 0.000 0.447 74 D N 0.564 121.001 120.400 0.061 0.000 2.116 74 D HA -0.190 4.565 4.640 0.191 0.000 0.193 74 D C 2.254 178.512 176.300 -0.071 0.000 0.998 74 D CA 1.913 55.931 54.000 0.030 0.000 0.836 74 D CB -0.360 40.509 40.800 0.115 0.000 0.951 74 D HN 0.481 nan 8.370 nan 0.000 0.449 75 A N 0.704 123.527 122.820 0.005 0.000 1.902 75 A HA -0.122 4.313 4.320 0.191 0.000 0.217 75 A C 2.456 180.051 177.584 0.019 0.000 1.181 75 A CA 0.960 53.022 52.037 0.041 0.000 0.623 75 A CB -0.751 18.339 19.000 0.150 0.000 0.818 75 A HN 0.190 nan 8.150 nan 0.000 0.443 76 L N -0.938 120.280 121.223 -0.009 0.000 2.109 76 L HA -0.115 4.340 4.340 0.191 0.000 0.207 76 L C 3.070 179.864 176.870 -0.126 0.000 1.086 76 L CA 0.809 55.631 54.840 -0.030 0.000 0.760 76 L CB -0.509 41.508 42.059 -0.070 0.000 0.910 76 L HN 0.421 nan 8.230 nan 0.000 0.437 77 A N 0.309 122.959 122.820 -0.282 0.000 1.865 77 A HA -0.212 4.223 4.320 0.191 0.000 0.217 77 A C 1.752 179.175 177.584 -0.268 0.000 1.191 77 A CA 1.004 52.772 52.037 -0.449 0.000 0.623 77 A CB -0.520 17.761 19.000 -1.198 0.000 0.826 77 A HN 0.365 nan 8.150 nan 0.000 0.444 81 C N 0.965 120.233 119.300 -0.052 0.000 2.662 81 C HA 0.323 4.897 4.460 0.191 0.000 0.420 81 C C 1.640 176.598 174.990 -0.054 0.000 1.314 81 C CA 0.635 59.625 59.018 -0.047 0.000 1.963 81 C CB 0.802 28.509 27.740 -0.056 0.000 2.686 81 C HN 0.667 nan 8.230 nan 0.000 0.609 82 Q N 0.713 120.487 119.800 -0.043 0.000 2.280 82 Q HA 0.315 4.770 4.340 0.191 0.000 0.228 82 Q C -0.447 175.523 176.000 -0.050 0.000 0.857 82 Q CA 0.046 55.822 55.803 -0.045 0.000 0.939 82 Q CB 0.509 29.219 28.738 -0.047 0.000 1.114 82 Q HN 0.636 nan 8.270 nan 0.000 0.514 83 L N 0.683 121.879 121.223 -0.045 0.000 2.436 83 L HA 0.481 4.935 4.340 0.191 0.000 0.268 83 L C -1.764 175.077 176.870 -0.048 0.000 0.974 83 L CA -0.642 54.176 54.840 -0.037 0.000 0.826 83 L CB 1.653 43.699 42.059 -0.021 0.000 1.291 83 L HN -0.130 nan 8.230 nan 0.000 0.406 84 I N 6.252 126.798 120.570 -0.041 0.000 2.382 84 I HA 0.477 4.762 4.170 0.191 0.000 0.286 84 I C -0.578 175.495 176.117 -0.072 0.000 1.002 84 I CA -0.521 60.740 61.300 -0.065 0.000 1.135 84 I CB 1.760 39.731 38.000 -0.049 0.000 1.288 84 I HN 0.308 nan 8.210 nan 0.000 0.448 85 V N 5.352 125.199 119.914 -0.112 0.000 2.628 85 V HA 0.717 4.952 4.120 0.191 0.000 0.306 85 V C 0.263 176.262 176.094 -0.159 0.000 1.045 85 V CA -0.485 61.731 62.300 -0.139 0.000 0.905 85 V CB 2.184 33.905 31.823 -0.170 0.000 0.997 85 V HN 0.888 nan 8.190 nan 0.000 0.436 86 T N 0.986 115.448 114.554 -0.154 0.000 2.896 86 T HA 0.574 5.039 4.350 0.191 0.000 0.297 86 T C -2.526 172.060 174.700 -0.190 0.000 1.108 86 T CA -1.926 60.085 62.100 -0.149 0.000 1.004 86 T CB 2.651 71.471 68.868 -0.081 0.000 1.159 86 T HN 0.419 nan 8.240 nan 0.000 0.499 87 P HA 0.170 nan 4.420 nan 0.000 0.245 87 P C -0.176 177.173 177.300 0.081 0.000 1.203 87 P CA 0.354 63.327 63.100 -0.212 0.000 0.792 87 P CB 0.030 31.605 31.700 -0.207 0.000 0.997 88 N N -0.386 118.346 118.700 0.053 0.000 2.571 88 N HA 0.192 5.046 4.740 0.191 0.000 0.273 88 N C -1.131 174.429 175.510 0.083 0.000 1.340 88 N CA -0.970 52.139 53.050 0.100 0.000 0.789 88 N CB 0.734 39.283 38.487 0.104 0.000 1.514 88 N HN -0.339 nan 8.380 nan 0.000 0.499 89 I N 1.555 122.179 120.570 0.091 0.000 2.304 89 I HA 0.209 4.493 4.170 0.191 0.000 0.291 89 I C -0.156 176.030 176.117 0.115 0.000 1.018 89 I CA -0.104 61.248 61.300 0.086 0.000 1.260 89 I CB -0.474 37.564 38.000 0.063 0.000 1.390 89 I HN 0.594 nan 8.210 nan 0.000 0.475 90 H N 5.507 124.587 119.070 0.017 0.000 2.970 90 H HA 0.321 4.991 4.556 0.190 0.000 0.315 90 H C 0.474 175.810 175.328 0.014 0.000 0.992 90 H CA -0.160 55.897 56.048 0.015 0.000 1.363 90 H CB 1.618 31.385 29.762 0.008 0.000 1.532 90 H HN 0.535 nan 8.280 nan 0.000 0.514 91 S N 3.122 118.892 115.700 0.117 0.000 2.374 91 S HA -0.205 4.380 4.470 0.191 0.000 0.227 91 S C 1.736 176.425 174.600 0.148 0.000 1.037 91 S CA 1.761 60.022 58.200 0.102 0.000 1.024 91 S CB 0.210 63.429 63.200 0.032 0.000 0.861 91 S HN 0.696 nan 8.310 nan 0.000 0.456 92 E N 1.093 121.441 120.200 0.246 0.000 2.152 92 E HA -0.028 4.437 4.350 0.191 0.000 0.192 92 E C 1.815 178.479 176.600 0.108 0.000 0.983 92 E CA 0.571 57.074 56.400 0.172 0.000 0.818 92 E CB -0.279 29.537 29.700 0.194 0.000 0.758 92 E HN 0.247 nan 8.360 nan 0.000 0.467 93 V N 0.682 120.655 119.914 0.097 0.000 2.261 93 V HA -0.271 3.963 4.120 0.191 0.000 0.246 93 V C 2.326 178.433 176.094 0.021 0.000 1.047 93 V CA 1.982 64.260 62.300 -0.037 0.000 1.015 93 V CB -0.447 31.284 31.823 -0.153 0.000 0.642 93 V HN 0.313 nan 8.190 nan 0.000 0.446 94 I N -0.652 119.950 120.570 0.053 0.000 2.179 94 I HA -0.246 4.038 4.170 0.191 0.000 0.242 94 I C 2.756 178.894 176.117 0.036 0.000 1.088 94 I CA 1.656 62.981 61.300 0.042 0.000 1.357 94 I CB -0.486 37.544 38.000 0.050 0.000 1.051 94 I HN 0.176 nan 8.210 nan 0.000 0.409 95 R N 0.225 120.748 120.500 0.038 0.000 2.081 95 R HA -0.191 4.264 4.340 0.191 0.000 0.235 95 R C 2.471 178.767 176.300 -0.008 0.000 1.131 95 R CA 1.492 57.602 56.100 0.017 0.000 0.960 95 R CB -0.374 29.937 30.300 0.018 0.000 0.856 95 R HN 0.315 nan 8.270 nan 0.000 0.436 96 R N 0.541 121.043 120.500 0.002 0.000 2.066 96 R HA -0.099 4.356 4.340 0.191 0.000 0.232 96 R C 2.208 178.529 176.300 0.034 0.000 1.131 96 R CA 1.543 57.631 56.100 -0.020 0.000 0.955 96 R CB -0.262 30.056 30.300 0.031 0.000 0.851 96 R HN 0.209 nan 8.270 nan 0.000 0.432 97 A N 0.233 123.108 122.820 0.092 0.000 1.877 97 A HA -0.121 4.314 4.320 0.191 0.000 0.216 97 A C 2.278 179.922 177.584 0.099 0.000 1.186 97 A CA 1.721 53.841 52.037 0.139 0.000 0.620 97 A CB -0.700 18.340 19.000 0.068 0.000 0.822 97 A HN 0.235 nan 8.150 nan 0.000 0.443 98 V N 0.076 120.015 119.914 0.041 0.000 2.332 98 V HA -0.235 4.000 4.120 0.191 0.000 0.248 98 V C 2.788 178.879 176.094 -0.005 0.000 1.055 98 V CA 2.027 64.339 62.300 0.020 0.000 1.038 98 V CB -1.520 30.309 31.823 0.010 0.000 0.651 98 V HN 0.634 nan 8.190 nan 0.000 0.450 99 G N -1.994 106.769 108.800 -0.062 0.000 2.479 99 G HA2 -0.260 3.814 3.960 0.191 0.000 0.220 99 G HA3 -0.260 3.814 3.960 0.191 0.000 0.220 99 G C 1.294 176.069 174.900 -0.209 0.000 1.115 99 G CA 0.612 45.616 45.100 -0.161 0.000 0.757 99 G HN 0.616 nan 8.290 nan 0.000 0.560 100 Y N 0.634 120.928 120.300 -0.011 0.000 2.466 100 Y HA 0.343 5.007 4.550 0.190 0.000 0.272 100 Y C 1.881 177.770 175.900 -0.018 0.000 1.169 100 Y CA -0.120 57.973 58.100 -0.013 0.000 1.285 100 Y CB 0.326 38.777 38.460 -0.014 0.000 1.078 100 Y HN 0.388 nan 8.280 nan 0.000 0.523 104 V N 1.741 121.677 119.914 0.036 0.000 2.459 104 V HA 0.642 4.877 4.120 0.191 0.000 0.295 104 V C 0.040 176.177 176.094 0.071 0.000 1.029 104 V CA -0.768 61.555 62.300 0.039 0.000 0.874 104 V CB 1.724 33.565 31.823 0.029 0.000 0.985 104 V HN 1.091 nan 8.190 nan 0.000 0.438 105 C N 8.221 127.531 119.300 0.017 0.000 2.816 105 C HA 0.554 5.129 4.460 0.191 0.000 0.255 105 C C -2.413 172.535 174.990 -0.071 0.000 1.141 105 C CA -1.575 57.414 59.018 -0.048 0.000 1.554 105 C CB 0.127 27.731 27.740 -0.227 0.000 1.778 105 C HN 0.771 nan 8.230 nan 0.000 0.429 106 P HA 0.374 nan 4.420 nan 0.000 0.279 106 P C -0.120 177.177 177.300 -0.006 0.000 1.252 106 P CA 0.398 63.485 63.100 -0.022 0.000 0.811 106 P CB 1.265 32.969 31.700 0.007 0.000 1.035 107 G N 0.459 109.264 108.800 0.008 0.000 2.322 107 G HA2 0.543 4.618 3.960 0.191 0.000 0.309 107 G HA3 0.543 4.618 3.960 0.191 0.000 0.309 107 G C -0.063 174.906 174.900 0.116 0.000 1.121 107 G CA -0.383 44.761 45.100 0.073 0.000 0.886 107 G HN 0.801 nan 8.290 nan 0.000 0.447 108 C N 0.590 119.960 119.300 0.117 0.000 3.044 108 C HA 0.925 5.500 4.460 0.191 0.000 0.315 108 C C 0.934 175.983 174.990 0.098 0.000 1.320 108 C CA -0.105 58.969 59.018 0.093 0.000 1.582 108 C CB 1.623 29.386 27.740 0.038 0.000 2.039 108 C HN 1.040 nan 8.230 nan 0.000 0.466 109 A N 0.048 122.905 122.820 0.061 0.000 2.606 109 A HA 0.597 5.032 4.320 0.191 0.000 0.230 109 A C 0.584 178.114 177.584 -0.089 0.000 1.279 109 A CA 0.856 52.879 52.037 -0.024 0.000 1.010 109 A CB -0.219 18.858 19.000 0.128 0.000 1.271 109 A HN 1.592 nan 8.150 nan 0.000 0.584 110 T N -4.924 109.635 114.554 0.008 0.000 2.883 110 T HA 0.663 5.128 4.350 0.191 0.000 0.296 110 T C 1.122 175.821 174.700 -0.002 0.000 1.117 110 T CA 0.223 62.345 62.100 0.036 0.000 1.006 110 T CB 1.441 70.350 68.868 0.069 0.000 1.191 110 T HN 0.758 nan 8.240 nan 0.000 0.508 111 A N 1.332 124.150 122.820 -0.003 0.000 1.873 111 A HA -0.029 4.406 4.320 0.191 0.000 0.218 111 A C 2.334 180.028 177.584 0.184 0.000 1.193 111 A CA 2.678 54.749 52.037 0.057 0.000 0.629 111 A CB -1.937 17.134 19.000 0.118 0.000 0.826 111 A HN 0.964 nan 8.150 nan 0.000 0.447 112 T N 0.111 114.758 114.554 0.156 0.000 2.665 112 T HA -0.193 4.272 4.350 0.191 0.000 0.268 112 T C 1.745 176.529 174.700 0.139 0.000 1.035 112 T CA 1.854 64.050 62.100 0.160 0.000 1.151 112 T CB -0.369 68.554 68.868 0.091 0.000 0.862 112 T HN 0.689 nan 8.240 nan 0.000 0.438 113 E N 0.934 121.184 120.200 0.084 0.000 2.106 113 E HA -0.024 4.441 4.350 0.191 0.000 0.192 113 E C 2.577 179.196 176.600 0.033 0.000 0.984 113 E CA 0.857 57.293 56.400 0.061 0.000 0.806 113 E CB -0.229 29.504 29.700 0.054 0.000 0.750 113 E HN 0.495 nan 8.360 nan 0.000 0.458 114 A N 0.839 123.644 122.820 -0.024 0.000 1.877 114 A HA -0.166 4.268 4.320 0.191 0.000 0.216 114 A C 1.846 179.324 177.584 -0.176 0.000 1.186 114 A CA 1.186 53.134 52.037 -0.148 0.000 0.620 114 A CB -0.704 18.117 19.000 -0.299 0.000 0.822 114 A HN 0.171 nan 8.150 nan 0.000 0.443 115 F N 0.546 120.498 119.950 0.004 0.000 2.325 115 F HA -0.076 4.561 4.527 0.183 0.000 0.299 115 F C 2.674 178.480 175.800 0.010 0.000 1.090 115 F CA 1.607 59.610 58.000 0.005 0.000 1.392 115 F CB -0.871 38.128 39.000 -0.002 0.000 1.053 115 F HN 0.121 nan 8.300 nan 0.000 0.521 116 T N -0.230 114.426 114.554 0.170 0.000 2.746 116 T HA -0.190 4.275 4.350 0.191 0.000 0.267 116 T C 2.320 177.062 174.700 0.070 0.000 1.039 116 T CA 1.356 63.516 62.100 0.100 0.000 1.142 116 T CB -0.558 68.352 68.868 0.071 0.000 0.866 116 T HN 0.294 nan 8.240 nan 0.000 0.444 117 A N 1.179 124.028 122.820 0.048 0.000 1.898 117 A HA 0.075 4.509 4.320 0.191 0.000 0.216 117 A C 2.296 179.901 177.584 0.034 0.000 1.181 117 A CA 0.986 53.044 52.037 0.035 0.000 0.620 117 A CB -0.755 18.256 19.000 0.018 0.000 0.819 117 A HN 0.466 nan 8.150 nan 0.000 0.442 118 L N -0.567 120.672 121.223 0.026 0.000 2.046 118 L HA -0.170 4.285 4.340 0.191 0.000 0.208 118 L C 2.461 179.370 176.870 0.064 0.000 1.077 118 L CA 1.266 56.130 54.840 0.040 0.000 0.747 118 L CB -0.615 41.466 42.059 0.036 0.000 0.896 118 L HN 0.320 nan 8.230 nan 0.000 0.432 119 E N 0.256 120.505 120.200 0.081 0.000 2.268 119 E HA -0.110 4.354 4.350 0.191 0.000 0.195 119 E C 2.035 178.664 176.600 0.049 0.000 0.995 119 E CA 1.057 57.498 56.400 0.069 0.000 0.836 119 E CB 0.008 29.752 29.700 0.075 0.000 0.763 119 E HN 0.433 nan 8.360 nan 0.000 0.491 120 A N -0.390 122.458 122.820 0.047 0.000 2.238 120 A HA 0.301 4.735 4.320 0.191 0.000 0.208 120 A C 1.627 179.232 177.584 0.035 0.000 1.177 120 A CA 1.057 53.119 52.037 0.040 0.000 0.804 120 A CB 0.022 19.050 19.000 0.047 0.000 0.823 120 A HN 0.256 nan 8.150 nan 0.000 0.482 121 G N -2.102 106.720 108.800 0.037 0.000 2.179 121 G HA2 0.142 4.217 3.960 0.191 0.000 0.220 121 G HA3 0.142 4.217 3.960 0.191 0.000 0.220 121 G C 0.424 175.346 174.900 0.037 0.000 0.990 121 G CA 0.069 45.189 45.100 0.033 0.000 0.646 121 G HN 1.544 nan 8.290 nan 0.000 0.517 122 A N -0.169 122.674 122.820 0.040 0.000 2.546 122 A HA 0.538 4.973 4.320 0.191 0.000 0.243 122 A C 1.157 178.775 177.584 0.056 0.000 1.063 122 A CA 1.455 53.520 52.037 0.046 0.000 0.757 122 A CB 0.252 19.275 19.000 0.039 0.000 0.991 122 A HN 0.646 nan 8.150 nan 0.000 0.503 123 Q N 0.893 120.741 119.800 0.081 0.000 2.281 123 Q HA 0.531 4.986 4.340 0.191 0.000 0.215 123 Q C 0.208 176.303 176.000 0.157 0.000 0.867 123 Q CA 0.850 56.714 55.803 0.101 0.000 0.940 123 Q CB 0.472 29.267 28.738 0.095 0.000 1.111 123 Q HN 0.901 nan 8.270 nan 0.000 0.513 124 A N 0.463 123.385 122.820 0.171 0.000 2.587 124 A HA 0.804 5.238 4.320 0.191 0.000 0.293 124 A C -1.639 176.012 177.584 0.112 0.000 1.087 124 A CA -0.713 51.452 52.037 0.213 0.000 0.692 124 A CB 1.297 20.518 19.000 0.368 0.000 1.291 124 A HN 0.162 nan 8.150 nan 0.000 0.407 125 L N 0.955 122.245 121.223 0.110 0.000 2.381 125 L HA 0.582 5.037 4.340 0.191 0.000 0.268 125 L C -0.126 176.793 176.870 0.081 0.000 0.997 125 L CA -0.716 54.157 54.840 0.055 0.000 0.818 125 L CB 2.299 44.364 42.059 0.009 0.000 1.310 125 L HN 0.798 nan 8.230 nan 0.000 0.416 126 K N 3.425 123.847 120.400 0.037 0.000 2.235 126 K HA 0.467 4.902 4.320 0.191 0.000 0.266 126 K C -1.061 175.599 176.600 0.099 0.000 0.980 126 K CA -0.656 55.662 56.287 0.051 0.000 0.849 126 K CB 1.203 33.686 32.500 -0.028 0.000 1.098 126 K HN 0.420 nan 8.250 nan 0.000 0.445 127 I N 6.018 126.661 120.570 0.121 0.000 2.304 127 I HA 0.274 4.559 4.170 0.191 0.000 0.291 127 I C -0.541 175.725 176.117 0.247 0.000 1.018 127 I CA -0.454 60.942 61.300 0.160 0.000 1.260 127 I CB -0.114 37.982 38.000 0.160 0.000 1.390 127 I HN 0.568 nan 8.210 nan 0.000 0.475 128 F N 9.307 129.324 119.950 0.112 0.000 2.561 128 F HA 0.691 5.345 4.527 0.213 0.000 0.313 128 F C -2.744 173.167 175.800 0.186 0.000 1.126 128 F CA -2.290 55.771 58.000 0.102 0.000 0.918 128 F CB 2.160 41.178 39.000 0.029 0.000 1.199 128 F HN 0.203 nan 8.300 nan 0.000 0.444 129 P HA 0.314 nan 4.420 nan 0.000 0.287 129 P C -0.103 177.149 177.300 -0.081 0.000 1.281 129 P CA -0.194 62.608 63.100 -0.497 0.000 0.781 129 P CB 1.662 32.967 31.700 -0.659 0.000 0.903 130 S N 1.022 116.749 115.700 0.045 0.000 2.423 130 S HA -0.118 4.466 4.470 0.191 0.000 0.231 130 S C 1.911 176.666 174.600 0.258 0.000 1.014 130 S CA 1.282 59.593 58.200 0.186 0.000 0.965 130 S CB -0.451 62.619 63.200 -0.217 0.000 0.785 130 S HN 0.468 nan 8.310 nan 0.000 0.495 131 S N 1.636 117.386 115.700 0.084 0.000 2.383 131 S HA -0.096 4.489 4.470 0.191 0.000 0.229 131 S C 2.223 176.816 174.600 -0.011 0.000 1.030 131 S CA 1.038 59.321 58.200 0.139 0.000 1.002 131 S CB -0.404 62.822 63.200 0.043 0.000 0.829 131 S HN 0.641 nan 8.310 nan 0.000 0.467 132 A N 0.354 123.006 122.820 -0.280 0.000 1.969 132 A HA 0.032 4.467 4.320 0.191 0.000 0.218 132 A C 1.730 179.041 177.584 -0.455 0.000 1.169 132 A CA 1.222 52.974 52.037 -0.475 0.000 0.635 132 A CB -0.575 17.933 19.000 -0.819 0.000 0.810 132 A HN 0.497 nan 8.150 nan 0.000 0.445 133 F N -0.697 119.182 119.950 -0.119 0.000 2.220 133 F HA 0.416 4.958 4.527 0.025 0.000 0.290 133 F C 1.626 177.433 175.800 0.011 0.000 1.080 133 F CA 0.527 58.393 58.000 -0.224 0.000 1.318 133 F CB -0.855 37.776 39.000 -0.615 0.000 1.063 133 F HN 0.458 nan 8.300 nan 0.000 0.498 134 G N 0.100 109.102 108.800 0.337 0.000 2.707 134 G HA2 -0.134 3.941 3.960 0.191 0.000 0.686 134 G HA3 -0.134 3.941 3.960 0.191 0.000 0.686 134 G C -2.301 172.655 174.900 0.093 0.000 1.315 134 G CA -0.673 44.515 45.100 0.146 0.000 0.832 134 G HN -0.003 nan 8.290 nan 0.000 0.573 135 P HA -0.121 nan 4.420 nan 0.000 0.216 135 P C 1.781 179.074 177.300 -0.012 0.000 1.150 135 P CA 1.883 64.802 63.100 -0.302 0.000 0.843 135 P CB 0.139 31.525 31.700 -0.523 0.000 0.787 136 Q N -1.487 118.312 119.800 -0.000 0.000 2.226 136 Q HA -0.211 4.244 4.340 0.191 0.000 0.204 136 Q C 1.982 178.052 176.000 0.117 0.000 0.975 136 Q CA 1.473 57.302 55.803 0.044 0.000 0.866 136 Q CB -1.257 27.502 28.738 0.036 0.000 0.915 136 Q HN 0.212 nan 8.270 nan 0.000 0.440 137 Y N -0.067 120.270 120.300 0.061 0.000 2.145 137 Y HA -0.193 4.458 4.550 0.168 0.000 0.286 137 Y C 1.729 177.646 175.900 0.027 0.000 1.145 137 Y CA 1.881 60.017 58.100 0.060 0.000 1.148 137 Y CB -0.248 38.289 38.460 0.129 0.000 0.981 137 Y HN 0.166 nan 8.280 nan 0.000 0.507 138 I N 0.151 120.819 120.570 0.164 0.000 2.179 138 I HA -0.338 3.947 4.170 0.191 0.000 0.242 138 I C 2.557 178.664 176.117 -0.018 0.000 1.088 138 I CA 1.760 63.097 61.300 0.062 0.000 1.357 138 I CB -0.447 37.667 38.000 0.189 0.000 1.051 138 I HN 0.105 nan 8.210 nan 0.000 0.409 139 K N 0.834 121.237 120.400 0.006 0.000 2.074 139 K HA -0.255 4.180 4.320 0.191 0.000 0.209 139 K C 2.139 178.710 176.600 -0.048 0.000 1.048 139 K CA 1.752 58.028 56.287 -0.018 0.000 0.926 139 K CB -0.182 32.312 32.500 -0.011 0.000 0.713 139 K HN 0.361 nan 8.250 nan 0.000 0.444 140 A N 0.732 123.506 122.820 -0.076 0.000 1.930 140 A HA -0.093 4.342 4.320 0.191 0.000 0.217 140 A C 2.061 179.554 177.584 -0.151 0.000 1.175 140 A CA 1.112 53.084 52.037 -0.107 0.000 0.627 140 A CB -0.454 18.472 19.000 -0.123 0.000 0.815 140 A HN 0.298 nan 8.150 nan 0.000 0.443 141 L N -0.580 120.507 121.223 -0.228 0.000 2.093 141 L HA -0.141 4.314 4.340 0.191 0.000 0.208 141 L C 2.263 179.060 176.870 -0.122 0.000 1.085 141 L CA 1.058 55.766 54.840 -0.220 0.000 0.755 141 L CB -0.326 41.554 42.059 -0.299 0.000 0.904 141 L HN 0.249 nan 8.230 nan 0.000 0.435 142 K N 0.237 120.583 120.400 -0.089 0.000 2.280 142 K HA -0.084 4.351 4.320 0.191 0.000 0.202 142 K C 1.940 178.522 176.600 -0.029 0.000 1.047 142 K CA 1.200 57.455 56.287 -0.053 0.000 0.942 142 K CB -0.246 32.232 32.500 -0.037 0.000 0.739 142 K HN 0.272 nan 8.250 nan 0.000 0.457 143 A N 1.033 123.835 122.820 -0.029 0.000 2.119 143 A HA -0.047 4.388 4.320 0.191 0.000 0.216 143 A C 2.124 179.719 177.584 0.017 0.000 1.152 143 A CA 1.189 53.221 52.037 -0.008 0.000 0.708 143 A CB -0.210 18.781 19.000 -0.014 0.000 0.805 143 A HN 0.170 nan 8.150 nan 0.000 0.460 144 V N -3.478 116.456 119.914 0.033 0.000 3.455 144 V HA 0.363 4.597 4.120 0.191 0.000 0.250 144 V C 0.794 177.001 176.094 0.188 0.000 1.230 144 V CA -0.208 62.165 62.300 0.123 0.000 1.105 144 V CB -0.807 31.126 31.823 0.184 0.000 0.850 144 V HN 0.237 nan 8.190 nan 0.000 0.461 145 L N 2.092 123.337 121.223 0.037 0.000 2.461 145 L HA 0.361 4.816 4.340 0.191 0.000 0.272 145 L C -1.931 174.955 176.870 0.027 0.000 1.197 145 L CA -1.534 53.277 54.840 -0.049 0.000 0.836 145 L CB -0.165 41.800 42.059 -0.156 0.000 1.105 145 L HN 0.120 nan 8.230 nan 0.000 0.477 146 P HA -0.018 nan 4.420 nan 0.000 0.265 146 P C 0.503 177.818 177.300 0.025 0.000 1.187 146 P CA -0.075 63.057 63.100 0.052 0.000 0.766 146 P CB 0.630 32.365 31.700 0.058 0.000 0.820 147 S N 1.463 117.180 115.700 0.028 0.000 2.383 147 S HA -0.234 4.350 4.470 0.191 0.000 0.229 147 S C 1.028 175.641 174.600 0.022 0.000 1.030 147 S CA 1.687 59.899 58.200 0.020 0.000 1.002 147 S CB -1.020 62.193 63.200 0.021 0.000 0.829 147 S HN 0.599 nan 8.310 nan 0.000 0.467 148 D N 0.548 120.966 120.400 0.031 0.000 2.328 148 D HA 0.154 4.909 4.640 0.191 0.000 0.226 148 D C 0.058 176.390 176.300 0.053 0.000 1.066 148 D CA -0.267 53.758 54.000 0.042 0.000 0.861 148 D CB -0.274 40.552 40.800 0.044 0.000 0.912 148 D HN 0.296 nan 8.370 nan 0.000 0.521 149 I N 1.752 122.345 120.570 0.037 0.000 2.396 149 I HA 0.305 4.590 4.170 0.191 0.000 0.289 149 I C 0.530 176.676 176.117 0.047 0.000 1.056 149 I CA -1.324 60.003 61.300 0.044 0.000 1.365 149 I CB 0.095 38.096 38.000 0.001 0.000 1.407 149 I HN 0.023 nan 8.210 nan 0.000 0.509 150 A N 7.524 130.407 122.820 0.106 0.000 2.404 150 A HA 0.494 4.929 4.320 0.191 0.000 0.273 150 A C -0.113 177.503 177.584 0.054 0.000 1.144 150 A CA -0.336 51.747 52.037 0.075 0.000 0.806 150 A CB 0.270 19.407 19.000 0.228 0.000 1.080 150 A HN 0.475 nan 8.150 nan 0.000 0.509 151 V N 3.394 123.254 119.914 -0.090 0.000 2.398 151 V HA 0.411 4.645 4.120 0.191 0.000 0.286 151 V C -0.719 175.245 176.094 -0.216 0.000 1.026 151 V CA -0.148 62.122 62.300 -0.051 0.000 0.868 151 V CB 0.853 32.655 31.823 -0.035 0.000 0.982 151 V HN 0.713 nan 8.190 nan 0.000 0.443 152 F N 2.902 122.762 119.950 -0.150 0.000 2.426 152 F HA 0.685 5.324 4.527 0.186 0.000 0.348 152 F C 0.689 176.400 175.800 -0.147 0.000 1.124 152 F CA -0.584 57.297 58.000 -0.200 0.000 1.008 152 F CB 1.590 40.400 39.000 -0.316 0.000 1.139 152 F HN 0.560 nan 8.300 nan 0.000 0.452 153 A N 3.584 126.365 122.820 -0.065 0.000 2.409 153 A HA 0.626 5.060 4.320 0.191 0.000 0.262 153 A C -0.699 176.744 177.584 -0.235 0.000 1.113 153 A CA -0.289 51.606 52.037 -0.236 0.000 0.790 153 A CB 0.269 18.887 19.000 -0.637 0.000 1.046 153 A HN 0.568 nan 8.150 nan 0.000 0.496 154 V N 1.668 121.495 119.914 -0.146 0.000 2.569 154 V HA 0.769 5.003 4.120 0.191 0.000 0.301 154 V C 0.231 176.350 176.094 0.042 0.000 1.044 154 V CA 0.412 62.675 62.300 -0.060 0.000 0.874 154 V CB 1.395 33.228 31.823 0.018 0.000 1.002 154 V HN 1.996 nan 8.190 nan 0.000 0.424 155 G N 2.856 111.643 108.800 -0.021 0.000 3.220 155 G HA2 0.502 4.577 3.960 0.191 0.000 0.636 155 G HA3 0.502 4.577 3.960 0.191 0.000 0.636 155 G C 0.492 175.367 174.900 -0.042 0.000 1.226 155 G CA -0.217 44.904 45.100 0.036 0.000 1.177 155 G HN 2.089 nan 8.290 nan 0.000 0.527 156 G N -0.612 108.197 108.800 0.014 0.000 2.249 156 G HA2 0.054 4.128 3.960 0.191 0.000 0.273 156 G HA3 0.054 4.128 3.960 0.191 0.000 0.273 156 G C 0.506 175.468 174.900 0.104 0.000 1.036 156 G CA 0.709 45.850 45.100 0.068 0.000 0.824 156 G HN 1.828 nan 8.290 nan 0.000 0.504 157 V N 1.252 121.167 119.914 0.002 0.000 2.432 157 V HA 0.725 4.959 4.120 0.191 0.000 0.275 157 V C 0.891 177.167 176.094 0.303 0.000 1.043 157 V CA 0.349 62.673 62.300 0.040 0.000 0.925 157 V CB 1.282 32.949 31.823 -0.261 0.000 0.985 157 V HN 0.817 nan 8.190 nan 0.000 0.466 158 T N 2.372 117.171 114.554 0.407 0.000 2.930 158 T HA 0.510 4.975 4.350 0.191 0.000 0.290 158 T C -2.295 172.596 174.700 0.319 0.000 1.052 158 T CA -2.239 60.089 62.100 0.380 0.000 1.017 158 T CB 2.343 71.324 68.868 0.188 0.000 1.137 158 T HN 0.325 nan 8.240 nan 0.000 0.511 159 P HA 0.023 nan 4.420 nan 0.000 0.222 159 P C 0.895 178.205 177.300 0.017 0.000 1.147 159 P CA 0.835 63.826 63.100 -0.183 0.000 0.790 159 P CB 0.123 31.524 31.700 -0.498 0.000 0.780 160 E N -0.259 119.960 120.200 0.031 0.000 2.112 160 E HA -0.109 4.356 4.350 0.191 0.000 0.190 160 E C 1.518 178.177 176.600 0.098 0.000 0.979 160 E CA 1.092 57.521 56.400 0.049 0.000 0.814 160 E CB -0.760 28.958 29.700 0.031 0.000 0.762 160 E HN 0.388 nan 8.360 nan 0.000 0.460 161 N N 0.195 119.003 118.700 0.180 0.000 2.299 161 N HA -0.033 4.822 4.740 0.191 0.000 0.187 161 N C 1.458 177.178 175.510 0.351 0.000 1.099 161 N CA 0.055 53.231 53.050 0.212 0.000 0.867 161 N CB -0.167 38.482 38.487 0.271 0.000 0.974 161 N HN 0.090 nan 8.380 nan 0.000 0.477 162 L N 0.929 122.394 121.223 0.404 0.000 2.043 162 L HA -0.072 4.383 4.340 0.191 0.000 0.212 162 L C 2.256 179.319 176.870 0.322 0.000 1.075 162 L CA 1.877 56.996 54.840 0.465 0.000 0.752 162 L CB -1.175 41.113 42.059 0.381 0.000 0.891 162 L HN 0.261 nan 8.230 nan 0.000 0.432 163 A N -0.322 122.597 122.820 0.165 0.000 1.903 163 A HA -0.355 4.080 4.320 0.191 0.000 0.219 163 A C 2.207 179.806 177.584 0.025 0.000 1.191 163 A CA 2.378 54.452 52.037 0.061 0.000 0.638 163 A CB -0.906 18.104 19.000 0.017 0.000 0.823 163 A HN 0.806 nan 8.150 nan 0.000 0.451 164 Q N -2.057 117.718 119.800 -0.042 0.000 2.224 164 Q HA -0.184 4.271 4.340 0.191 0.000 0.203 164 Q C 1.859 177.717 176.000 -0.236 0.000 0.970 164 Q CA 1.376 57.063 55.803 -0.194 0.000 0.865 164 Q CB -0.462 28.082 28.738 -0.324 0.000 0.922 164 Q HN 0.802 nan 8.270 nan 0.000 0.445 165 W N 1.022 122.340 121.300 0.030 0.000 2.409 165 W HA 0.006 4.774 4.660 0.179 0.000 0.299 165 W C 2.102 178.619 176.519 -0.003 0.000 1.203 165 W CA -0.061 57.299 57.345 0.025 0.000 1.298 165 W CB -0.071 29.414 29.460 0.041 0.000 1.127 165 W HN 0.069 nan 8.180 nan 0.000 0.528 166 I N 0.322 121.013 120.570 0.202 0.000 2.286 166 I HA -0.262 4.022 4.170 0.191 0.000 0.248 166 I C 2.111 178.244 176.117 0.026 0.000 1.115 166 I CA 1.706 63.058 61.300 0.087 0.000 1.392 166 I CB -1.588 36.437 38.000 0.042 0.000 1.065 166 I HN 0.096 nan 8.210 nan 0.000 0.418 167 D N 1.258 121.660 120.400 0.004 0.000 2.117 167 D HA -0.121 4.634 4.640 0.191 0.000 0.197 167 D C 2.089 178.377 176.300 -0.021 0.000 0.987 167 D CA 1.463 55.448 54.000 -0.024 0.000 0.829 167 D CB 0.311 41.084 40.800 -0.046 0.000 0.961 167 D HN 0.272 nan 8.370 nan 0.000 0.460 168 A N -0.672 122.138 122.820 -0.017 0.000 2.121 168 A HA 0.249 4.683 4.320 0.191 0.000 0.218 168 A C 1.809 179.401 177.584 0.014 0.000 1.154 168 A CA 1.776 53.808 52.037 -0.009 0.000 0.679 168 A CB -0.174 18.818 19.000 -0.013 0.000 0.795 168 A HN 0.469 nan 8.150 nan 0.000 0.458 169 G N -3.026 105.786 108.800 0.020 0.000 2.227 169 G HA2 -0.147 3.928 3.960 0.191 0.000 0.168 169 G HA3 -0.147 3.928 3.960 0.191 0.000 0.168 169 G C 0.071 174.964 174.900 -0.012 0.000 1.006 169 G CA -0.232 44.869 45.100 0.002 0.000 0.684 169 G HN 0.478 nan 8.290 nan 0.000 0.489 170 C N 1.721 121.030 119.300 0.014 0.000 2.648 170 C HA 0.544 5.118 4.460 0.191 0.000 0.419 170 C C 2.285 177.179 174.990 -0.161 0.000 1.352 170 C CA 0.645 59.625 59.018 -0.063 0.000 1.816 170 C CB 0.577 28.328 27.740 0.019 0.000 2.598 170 C HN 0.812 nan 8.230 nan 0.000 0.598 171 A N 2.985 125.595 122.820 -0.351 0.000 2.014 171 A HA 0.446 4.880 4.320 0.191 0.000 0.218 171 A C 1.169 178.421 177.584 -0.552 0.000 1.163 171 A CA 1.396 53.194 52.037 -0.398 0.000 0.652 171 A CB -0.274 18.459 19.000 -0.444 0.000 0.808 171 A HN 1.248 nan 8.150 nan 0.000 0.449 172 G N -2.953 105.310 108.800 -0.895 0.000 2.500 172 G HA2 0.634 4.709 3.960 0.191 0.000 0.299 172 G HA3 0.634 4.709 3.960 0.191 0.000 0.299 172 G C -1.370 173.290 174.900 -0.399 0.000 1.242 172 G CA 0.122 44.842 45.100 -0.634 0.000 0.859 172 G HN 1.210 nan 8.290 nan 0.000 0.481 173 A N -1.503 121.269 122.820 -0.081 0.000 2.549 173 A HA 0.866 5.300 4.320 0.191 0.000 0.297 173 A C -0.157 177.427 177.584 0.000 0.000 1.061 173 A CA 0.157 52.179 52.037 -0.026 0.000 0.690 173 A CB 1.614 20.529 19.000 -0.141 0.000 1.287 173 A HN 2.069 nan 8.150 nan 0.000 0.402 174 G N 0.533 109.297 108.800 -0.061 0.000 2.335 174 G HA2 0.574 4.649 3.960 0.191 0.000 0.316 174 G HA3 0.574 4.649 3.960 0.191 0.000 0.316 174 G C -0.773 174.030 174.900 -0.161 0.000 1.129 174 G CA -0.399 44.630 45.100 -0.117 0.000 0.899 174 G HN 0.670 nan 8.290 nan 0.000 0.448 175 L N 3.112 124.223 121.223 -0.186 0.000 2.325 175 L HA 0.617 5.072 4.340 0.191 0.000 0.281 175 L C 1.008 177.796 176.870 -0.137 0.000 1.004 175 L CA -0.711 53.972 54.840 -0.261 0.000 0.823 175 L CB 1.860 43.543 42.059 -0.627 0.000 1.236 175 L HN 0.665 nan 8.230 nan 0.000 0.415 176 G N 0.753 109.515 108.800 -0.063 0.000 2.968 176 G HA2 0.051 4.126 3.960 0.191 0.000 0.206 176 G HA3 0.051 4.126 3.960 0.191 0.000 0.206 176 G C 1.169 176.101 174.900 0.053 0.000 2.051 176 G CA 0.596 45.693 45.100 -0.005 0.000 0.773 176 G HN 0.576 nan 8.290 nan 0.000 0.741 177 S N 0.515 116.248 115.700 0.054 0.000 2.420 177 S HA -0.133 4.452 4.470 0.191 0.000 0.237 177 S C 1.486 176.133 174.600 0.078 0.000 1.023 177 S CA 1.909 60.139 58.200 0.050 0.000 0.991 177 S CB -0.267 62.955 63.200 0.037 0.000 0.792 177 S HN 0.359 nan 8.310 nan 0.000 0.488 178 D N 0.468 120.950 120.400 0.136 0.000 2.323 178 D HA 0.130 4.885 4.640 0.191 0.000 0.209 178 D C 1.576 178.077 176.300 0.336 0.000 0.973 178 D CA 0.430 54.566 54.000 0.226 0.000 0.874 178 D CB 0.137 41.138 40.800 0.335 0.000 0.930 178 D HN 0.410 nan 8.370 nan 0.000 0.521 179 L N -1.143 120.250 121.223 0.284 0.000 2.349 179 L HA 0.176 4.631 4.340 0.191 0.000 0.200 179 L C -0.309 176.686 176.870 0.209 0.000 1.064 179 L CA 0.722 55.738 54.840 0.293 0.000 0.821 179 L CB 0.306 42.441 42.059 0.128 0.000 1.027 179 L HN -0.143 nan 8.230 nan 0.000 0.476 180 Y N 1.170 121.484 120.300 0.024 0.000 2.354 180 Y HA 0.582 5.246 4.550 0.190 0.000 0.330 180 Y C -0.844 175.048 175.900 -0.014 0.000 1.011 180 Y CA -1.229 56.868 58.100 -0.005 0.000 1.099 180 Y CB 0.778 39.205 38.460 -0.054 0.000 1.179 180 Y HN 0.273 nan 8.280 nan 0.000 0.442 181 R N 4.206 124.338 120.500 -0.613 0.000 2.637 181 R HA 0.857 5.312 4.340 0.191 0.000 0.291 181 R C -1.121 174.631 176.300 -0.914 0.000 0.963 181 R CA -0.615 55.169 56.100 -0.526 0.000 0.901 181 R CB 1.251 31.404 30.300 -0.246 0.000 1.160 181 R HN 0.709 nan 8.270 nan 0.000 0.457 182 A N 1.900 124.428 122.820 -0.486 0.000 2.553 182 A HA 0.405 4.840 4.320 0.191 0.000 0.258 182 A C 1.385 178.826 177.584 -0.239 0.000 1.069 182 A CA 0.801 52.675 52.037 -0.273 0.000 0.767 182 A CB -1.168 17.816 19.000 -0.027 0.000 0.997 182 A HN 1.652 nan 8.150 nan 0.000 0.512 183 G N 1.379 110.059 108.800 -0.199 0.000 2.179 183 G HA2 -0.219 3.855 3.960 0.191 0.000 0.220 183 G HA3 -0.219 3.855 3.960 0.191 0.000 0.220 183 G C 0.259 175.109 174.900 -0.083 0.000 0.990 183 G CA 0.306 45.352 45.100 -0.090 0.000 0.646 183 G HN 1.512 nan 8.290 nan 0.000 0.517 184 Q N 0.977 120.671 119.800 -0.177 0.000 2.382 184 Q HA 0.627 5.081 4.340 0.191 0.000 0.229 184 Q C 0.773 176.852 176.000 0.132 0.000 1.006 184 Q CA 0.177 55.944 55.803 -0.060 0.000 0.916 184 Q CB 0.918 29.579 28.738 -0.128 0.000 1.235 184 Q HN 0.930 nan 8.270 nan 0.000 0.512 185 S N 0.530 116.301 115.700 0.119 0.000 2.593 185 S HA 0.076 4.661 4.470 0.191 0.000 0.269 185 S C 1.167 175.842 174.600 0.125 0.000 1.334 185 S CA -0.449 57.829 58.200 0.129 0.000 1.015 185 S CB 1.081 64.311 63.200 0.050 0.000 0.912 185 S HN 0.554 nan 8.310 nan 0.000 0.541 186 V N 1.962 121.815 119.914 -0.102 0.000 2.392 186 V HA -0.166 4.069 4.120 0.191 0.000 0.249 186 V C 2.554 178.561 176.094 -0.145 0.000 1.059 186 V CA 2.340 64.400 62.300 -0.399 0.000 1.051 186 V CB -1.384 30.213 31.823 -0.377 0.000 0.658 186 V HN 0.870 nan 8.190 nan 0.000 0.455 187 E N 0.020 120.185 120.200 -0.059 0.000 2.110 187 E HA -0.208 4.256 4.350 0.191 0.000 0.193 187 E C 2.297 178.900 176.600 0.006 0.000 0.988 187 E CA 1.070 57.457 56.400 -0.022 0.000 0.804 187 E CB -0.366 29.328 29.700 -0.009 0.000 0.745 187 E HN 0.430 nan 8.360 nan 0.000 0.458 188 R N 0.260 120.777 120.500 0.028 0.000 2.092 188 R HA -0.051 4.404 4.340 0.191 0.000 0.231 188 R C 1.946 178.291 176.300 0.076 0.000 1.119 188 R CA 1.896 58.025 56.100 0.048 0.000 0.970 188 R CB -0.884 29.445 30.300 0.048 0.000 0.864 188 R HN 0.138 nan 8.270 nan 0.000 0.440 189 T N 0.218 114.837 114.554 0.107 0.000 2.746 189 T HA -0.087 4.378 4.350 0.191 0.000 0.267 189 T C 1.780 176.511 174.700 0.051 0.000 1.039 189 T CA 1.517 63.695 62.100 0.131 0.000 1.142 189 T CB -0.497 68.502 68.868 0.218 0.000 0.866 189 T HN 0.423 nan 8.240 nan 0.000 0.444 190 A N 1.044 123.872 122.820 0.014 0.000 1.933 190 A HA -0.147 4.288 4.320 0.191 0.000 0.218 190 A C 2.284 179.897 177.584 0.047 0.000 1.175 190 A CA 1.671 53.718 52.037 0.017 0.000 0.628 190 A CB -0.663 18.334 19.000 -0.004 0.000 0.814 190 A HN 0.536 nan 8.150 nan 0.000 0.444 191 Q N -1.115 118.710 119.800 0.042 0.000 2.016 191 Q HA -0.215 4.240 4.340 0.191 0.000 0.200 191 Q C 2.214 178.247 176.000 0.055 0.000 0.978 191 Q CA 1.543 57.370 55.803 0.041 0.000 0.833 191 Q CB -0.162 28.591 28.738 0.025 0.000 0.895 191 Q HN 0.601 nan 8.270 nan 0.000 0.427 192 Q N -0.290 119.556 119.800 0.077 0.000 2.124 192 Q HA -0.100 4.355 4.340 0.191 0.000 0.202 192 Q C 1.898 178.048 176.000 0.250 0.000 0.977 192 Q CA 1.406 57.274 55.803 0.108 0.000 0.850 192 Q CB -0.355 28.488 28.738 0.175 0.000 0.901 192 Q HN 0.454 nan 8.270 nan 0.000 0.429 193 A N 0.890 123.855 122.820 0.242 0.000 1.930 193 A HA -0.033 4.401 4.320 0.191 0.000 0.217 193 A C 2.323 180.160 177.584 0.421 0.000 1.175 193 A CA 1.702 53.959 52.037 0.367 0.000 0.627 193 A CB -0.602 18.438 19.000 0.066 0.000 0.815 193 A HN 0.347 nan 8.150 nan 0.000 0.443 194 A N 0.066 123.021 122.820 0.225 0.000 1.883 194 A HA 0.116 4.551 4.320 0.191 0.000 0.217 194 A C 2.520 180.188 177.584 0.140 0.000 1.186 194 A CA 2.221 54.356 52.037 0.164 0.000 0.624 194 A CB -1.079 17.978 19.000 0.095 0.000 0.822 194 A HN 1.060 nan 8.150 nan 0.000 0.444 195 A N -1.172 121.697 122.820 0.081 0.000 1.877 195 A HA -0.022 4.413 4.320 0.191 0.000 0.216 195 A C 1.961 179.543 177.584 -0.004 0.000 1.186 195 A CA 1.653 53.674 52.037 -0.027 0.000 0.620 195 A CB -0.760 18.139 19.000 -0.169 0.000 0.822 195 A HN 0.453 nan 8.150 nan 0.000 0.443 196 F N -0.298 119.758 119.950 0.177 0.000 2.146 196 F HA -0.116 4.526 4.527 0.191 0.000 0.298 196 F C 2.491 178.369 175.800 0.130 0.000 1.096 196 F CA 1.361 59.471 58.000 0.184 0.000 1.275 196 F CB -0.685 38.489 39.000 0.289 0.000 1.008 196 F HN 0.020 nan 8.300 nan 0.000 0.480 197 V N 0.173 120.268 119.914 0.302 0.000 2.343 197 V HA -0.328 3.906 4.120 0.191 0.000 0.247 197 V C 2.450 178.647 176.094 0.172 0.000 1.051 197 V CA 2.148 64.539 62.300 0.153 0.000 1.036 197 V CB -0.625 31.271 31.823 0.122 0.000 0.654 197 V HN 0.269 nan 8.190 nan 0.000 0.451 198 K N 0.326 120.811 120.400 0.141 0.000 2.009 198 K HA -0.206 4.229 4.320 0.191 0.000 0.210 198 K C 2.197 178.852 176.600 0.093 0.000 1.049 198 K CA 1.773 58.117 56.287 0.096 0.000 0.929 198 K CB -0.446 32.092 32.500 0.063 0.000 0.714 198 K HN 0.400 nan 8.250 nan 0.000 0.440 199 A N 0.253 123.137 122.820 0.107 0.000 1.908 199 A HA -0.215 4.219 4.320 0.191 0.000 0.218 199 A C 2.116 179.774 177.584 0.122 0.000 1.181 199 A CA 1.665 53.764 52.037 0.103 0.000 0.627 199 A CB -0.997 18.073 19.000 0.116 0.000 0.818 199 A HN 0.627 nan 8.150 nan 0.000 0.445 200 Y N 0.409 120.757 120.300 0.080 0.000 2.114 200 Y HA -0.213 4.451 4.550 0.190 0.000 0.284 200 Y C 2.550 178.465 175.900 0.025 0.000 1.143 200 Y CA 2.164 60.292 58.100 0.047 0.000 1.135 200 Y CB -0.305 38.160 38.460 0.009 0.000 0.980 200 Y HN 0.247 nan 8.280 nan 0.000 0.499 201 R N 0.168 120.709 120.500 0.068 0.000 2.081 201 R HA -0.176 4.278 4.340 0.191 0.000 0.235 201 R C 2.163 178.409 176.300 -0.089 0.000 1.131 201 R CA 1.926 58.021 56.100 -0.008 0.000 0.960 201 R CB -0.309 30.040 30.300 0.081 0.000 0.856 201 R HN 0.509 nan 8.270 nan 0.000 0.436 202 E N 0.195 120.364 120.200 -0.051 0.000 2.150 202 E HA -0.132 4.333 4.350 0.191 0.000 0.193 202 E C 1.981 178.525 176.600 -0.092 0.000 0.985 202 E CA 0.945 57.314 56.400 -0.051 0.000 0.814 202 E CB -0.028 29.662 29.700 -0.018 0.000 0.752 202 E HN 0.362 nan 8.360 nan 0.000 0.466 203 A N 0.858 123.593 122.820 -0.143 0.000 1.898 203 A HA -0.138 4.297 4.320 0.191 0.000 0.216 203 A C 2.474 179.930 177.584 -0.213 0.000 1.181 203 A CA 1.105 53.044 52.037 -0.164 0.000 0.620 203 A CB -0.579 18.320 19.000 -0.168 0.000 0.819 203 A HN 0.109 nan 8.150 nan 0.000 0.442 204 V N -0.252 119.461 119.914 -0.336 0.000 2.261 204 V HA -0.292 3.943 4.120 0.191 0.000 0.246 204 V C 2.704 178.717 176.094 -0.135 0.000 1.047 204 V CA 2.334 64.478 62.300 -0.260 0.000 1.015 204 V CB -0.907 30.736 31.823 -0.299 0.000 0.642 204 V HN 0.657 nan 8.190 nan 0.000 0.446 205 Q N -0.007 119.726 119.800 -0.112 0.000 2.029 205 Q HA -0.222 4.233 4.340 0.191 0.000 0.209 205 Q C 1.919 177.886 176.000 -0.056 0.000 0.999 205 Q CA 2.199 57.963 55.803 -0.064 0.000 0.857 205 Q CB -0.538 28.171 28.738 -0.048 0.000 0.926 205 Q HN 0.608 nan 8.270 nan 0.000 0.415 206 L N -2.063 119.123 121.223 -0.062 0.000 1.848 206 L HA 0.163 4.617 4.340 0.191 0.000 0.225 206 L C 1.024 177.863 176.870 -0.052 0.000 1.106 206 L CA 1.412 56.223 54.840 -0.049 0.000 0.906 206 L CB -0.178 41.854 42.059 -0.045 0.000 0.914 206 L HN 0.562 nan 8.230 nan 0.000 0.476 207 H N 0.000 119.036 119.070 -0.057 0.000 2.539 207 H HA 0.000 4.671 4.556 0.191 0.000 0.296 207 H CA 0.000 nan 56.048 nan 0.000 1.023 207 H CB 0.000 nan 29.762 nan 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496