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 1cbv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.050 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 2 V N 0.487 120.375 119.914 -0.044 0.000 2.567 2 V HA 0.656 4.875 4.120 0.165 0.000 0.289 2 V C 0.004 176.097 176.094 -0.000 0.000 1.049 2 V CA -0.330 61.955 62.300 -0.025 0.000 0.969 2 V CB 1.901 33.723 31.823 -0.001 0.000 0.995 2 V HN -0.161 nan 8.190 nan 0.000 0.471 3 V N 7.713 127.635 119.914 0.012 0.000 2.318 3 V HA 0.352 4.571 4.120 0.165 0.000 0.271 3 V C 0.350 176.467 176.094 0.038 0.000 1.030 3 V CA -0.586 61.728 62.300 0.025 0.000 0.844 3 V CB 1.105 32.941 31.823 0.021 0.000 1.015 3 V HN 0.898 nan 8.190 nan 0.000 0.460 4 M N 3.948 123.573 119.600 0.042 0.000 2.429 4 M HA 0.197 4.776 4.480 0.165 0.000 0.334 4 M C 0.426 176.761 176.300 0.059 0.000 1.560 4 M CA 0.347 55.674 55.300 0.045 0.000 1.291 4 M CB -0.442 32.166 32.600 0.014 0.000 1.754 4 M HN 0.475 nan 8.290 nan 0.000 0.456 5 T N 4.066 118.658 114.554 0.064 0.000 2.780 5 T HA 0.328 4.778 4.350 0.165 0.000 0.294 5 T C 0.462 175.213 174.700 0.084 0.000 0.949 5 T CA -0.463 61.676 62.100 0.066 0.000 1.074 5 T CB 1.093 69.995 68.868 0.057 0.000 0.910 5 T HN 0.484 nan 8.240 nan 0.000 0.501 6 Q N 1.667 121.518 119.800 0.085 0.000 2.266 6 Q HA 0.566 5.005 4.340 0.165 0.000 0.261 6 Q C -0.698 175.365 176.000 0.105 0.000 0.985 6 Q CA -0.749 55.125 55.803 0.118 0.000 0.873 6 Q CB 1.808 30.613 28.738 0.113 0.000 1.306 6 Q HN 0.642 nan 8.270 nan 0.000 0.447 7 T N 2.323 116.954 114.554 0.128 0.000 3.170 7 T HA 0.439 4.888 4.350 0.165 0.000 0.315 7 T C -2.712 172.047 174.700 0.098 0.000 0.967 7 T CA -1.156 61.000 62.100 0.094 0.000 1.024 7 T CB 1.655 70.570 68.868 0.079 0.000 1.018 7 T HN 0.376 nan 8.240 nan 0.000 0.449 8 P HA 0.542 nan 4.420 nan 0.000 0.288 8 P C 0.523 177.854 177.300 0.053 0.000 1.300 8 P CA -0.996 62.136 63.100 0.053 0.000 0.910 8 P CB 1.802 33.523 31.700 0.036 0.000 1.256 9 L N -0.853 120.389 121.223 0.032 0.000 2.313 9 L HA 0.063 4.503 4.340 0.165 0.000 0.214 9 L C 1.335 178.212 176.870 0.012 0.000 1.119 9 L CA 1.237 56.088 54.840 0.017 0.000 0.809 9 L CB -0.405 41.656 42.059 0.002 0.000 0.933 9 L HN 0.436 nan 8.230 nan 0.000 0.449 10 S N 0.150 115.858 115.700 0.014 0.000 2.536 10 S HA 0.571 5.140 4.470 0.165 0.000 0.287 10 S C -0.997 173.624 174.600 0.035 0.000 1.101 10 S CA -0.601 57.610 58.200 0.018 0.000 0.950 10 S CB 2.303 65.495 63.200 -0.013 0.000 1.056 10 S HN 0.079 nan 8.310 nan 0.000 0.481 11 L N 4.276 125.533 121.223 0.057 0.000 2.563 11 L HA 0.473 4.912 4.340 0.165 0.000 0.259 11 L C -2.936 173.983 176.870 0.081 0.000 1.034 11 L CA -1.491 53.385 54.840 0.060 0.000 0.899 11 L CB 2.115 44.209 42.059 0.057 0.000 1.159 11 L HN 0.532 nan 8.230 nan 0.000 0.456 12 P HA 0.256 nan 4.420 nan 0.000 0.271 12 P C -0.978 176.374 177.300 0.087 0.000 1.216 12 P CA -0.040 63.136 63.100 0.127 0.000 0.771 12 P CB 1.777 33.578 31.700 0.169 0.000 0.864 13 V N 2.936 122.899 119.914 0.082 0.000 2.891 13 V HA 0.256 4.475 4.120 0.165 0.000 0.304 13 V C -0.345 175.770 176.094 0.034 0.000 1.171 13 V CA -0.380 61.948 62.300 0.046 0.000 0.943 13 V CB 2.476 34.321 31.823 0.035 0.000 1.037 13 V HN 0.439 nan 8.190 nan 0.000 0.427 14 S N 4.013 119.722 115.700 0.015 0.000 2.617 14 S HA 0.388 4.958 4.470 0.165 0.000 0.269 14 S C 0.246 174.846 174.600 -0.002 0.000 1.292 14 S CA -0.300 57.901 58.200 0.002 0.000 1.010 14 S CB 1.254 64.451 63.200 -0.005 0.000 0.944 14 S HN 0.660 nan 8.310 nan 0.000 0.536 15 L N 2.387 123.608 121.223 -0.004 0.000 2.855 15 L HA 0.372 4.811 4.340 0.165 0.000 0.245 15 L C 0.960 177.822 176.870 -0.014 0.000 1.276 15 L CA 0.405 55.243 54.840 -0.004 0.000 1.118 15 L CB -0.802 41.257 42.059 -0.000 0.000 1.444 15 L HN 0.868 nan 8.230 nan 0.000 0.440 16 G N -1.576 107.211 108.800 -0.021 0.000 5.310 16 G HA2 0.038 4.097 3.960 0.165 0.000 0.203 16 G HA3 0.038 4.097 3.960 0.165 0.000 0.203 16 G C -0.611 174.267 174.900 -0.035 0.000 0.800 16 G CA -0.546 44.536 45.100 -0.030 0.000 0.754 16 G HN 0.230 nan 8.290 nan 0.000 0.308 17 D N 1.296 121.675 120.400 -0.035 0.000 2.277 17 D HA 0.403 5.142 4.640 0.165 0.000 0.250 17 D C 0.502 176.765 176.300 -0.061 0.000 1.032 17 D CA -0.219 53.758 54.000 -0.038 0.000 0.947 17 D CB 1.247 42.032 40.800 -0.024 0.000 1.159 17 D HN 0.267 nan 8.370 nan 0.000 0.460 18 Q N 0.511 120.272 119.800 -0.065 0.000 2.288 18 Q HA 0.551 4.990 4.340 0.165 0.000 0.254 18 Q C -1.219 174.728 176.000 -0.088 0.000 0.932 18 Q CA -0.666 55.082 55.803 -0.091 0.000 0.902 18 Q CB 1.265 29.954 28.738 -0.081 0.000 1.203 18 Q HN 0.318 nan 8.270 nan 0.000 0.415 19 A N 2.369 125.116 122.820 -0.121 0.000 2.330 19 A HA 0.746 5.165 4.320 0.165 0.000 0.329 19 A C -0.781 176.716 177.584 -0.145 0.000 1.135 19 A CA -0.694 51.274 52.037 -0.114 0.000 0.817 19 A CB 1.827 20.752 19.000 -0.125 0.000 1.269 19 A HN 0.732 nan 8.150 nan 0.000 0.469 20 S N 0.126 115.754 115.700 -0.120 0.000 2.668 20 S HA 0.554 5.123 4.470 0.165 0.000 0.277 20 S C -1.207 173.336 174.600 -0.096 0.000 1.170 20 S CA -0.257 57.866 58.200 -0.127 0.000 0.994 20 S CB 0.560 63.712 63.200 -0.080 0.000 1.051 20 S HN 0.513 nan 8.310 nan 0.000 0.484 21 I N 2.828 123.306 120.570 -0.153 0.000 2.389 21 I HA 0.446 4.715 4.170 0.165 0.000 0.288 21 I C -0.234 175.964 176.117 0.136 0.000 0.999 21 I CA -0.244 61.042 61.300 -0.023 0.000 1.129 21 I CB 2.089 40.044 38.000 -0.075 0.000 1.288 21 I HN 0.400 nan 8.210 nan 0.000 0.444 22 S N 4.655 120.505 115.700 0.250 0.000 2.473 22 S HA 0.502 5.072 4.470 0.165 0.000 0.307 22 S C -0.819 173.998 174.600 0.362 0.000 1.094 22 S CA -0.610 57.781 58.200 0.319 0.000 1.070 22 S CB 1.716 65.013 63.200 0.162 0.000 1.019 22 S HN 0.712 nan 8.310 nan 0.000 0.480 23 c N 3.380 122.241 118.600 0.434 0.000 2.529 23 c HA 0.816 5.485 4.570 0.165 0.000 0.329 23 c C -0.630 173.619 174.090 0.266 0.000 1.194 23 c CA -0.499 55.990 56.329 0.267 0.000 1.779 23 c CB 0.828 43.370 42.510 0.053 0.000 2.322 23 c HN 1.015 nan 8.230 nan 0.000 0.500 24 R N 2.406 123.022 120.500 0.193 0.000 2.523 24 R HA 0.418 4.857 4.340 0.165 0.000 0.278 24 R C -0.922 175.460 176.300 0.136 0.000 1.150 24 R CA -0.080 56.105 56.100 0.141 0.000 0.987 24 R CB 2.181 32.522 30.300 0.067 0.000 1.232 24 R HN 0.902 nan 8.270 nan 0.000 0.424 25 S N 0.081 115.885 115.700 0.173 0.000 2.654 25 S HA 0.210 4.779 4.470 0.165 0.000 0.283 25 S C 1.035 175.685 174.600 0.084 0.000 1.180 25 S CA -0.650 57.636 58.200 0.143 0.000 1.021 25 S CB 1.806 65.147 63.200 0.235 0.000 1.018 25 S HN 0.659 nan 8.310 nan 0.000 0.532 26 S N 0.206 115.940 115.700 0.057 0.000 2.528 26 S HA 0.140 4.709 4.470 0.165 0.000 0.219 26 S C 0.322 174.935 174.600 0.021 0.000 0.985 26 S CA -0.212 58.004 58.200 0.027 0.000 0.914 26 S CB -0.392 62.813 63.200 0.009 0.000 0.776 26 S HN 0.769 nan 8.310 nan 0.000 0.526 27 Q N 0.391 120.218 119.800 0.045 0.000 2.544 27 Q HA 0.546 4.985 4.340 0.165 0.000 0.291 27 Q C -1.195 174.883 176.000 0.130 0.000 1.068 27 Q CA -0.724 55.113 55.803 0.056 0.000 0.785 27 Q CB 1.793 30.523 28.738 -0.013 0.000 1.481 27 Q HN 0.163 nan 8.270 nan 0.000 0.430 28 S N 0.507 116.293 115.700 0.143 0.000 2.528 28 S HA 0.217 4.786 4.470 0.165 0.000 0.277 28 S C 0.606 175.344 174.600 0.230 0.000 1.297 28 S CA -0.312 57.986 58.200 0.164 0.000 1.052 28 S CB 0.145 63.419 63.200 0.122 0.000 0.917 28 S HN 0.563 nan 8.310 nan 0.000 0.492 29 L N 4.837 126.195 121.223 0.226 0.000 2.567 29 L HA 0.211 4.650 4.340 0.165 0.000 0.225 29 L C 0.502 177.429 176.870 0.095 0.000 1.119 29 L CA -0.058 54.877 54.840 0.160 0.000 0.871 29 L CB -0.062 42.105 42.059 0.180 0.000 1.036 29 L HN 0.428 nan 8.230 nan 0.000 0.459 30 V N 1.815 121.798 119.914 0.114 0.000 2.415 30 V HA -0.109 4.111 4.120 0.165 0.000 0.252 30 V C 0.914 177.071 176.094 0.104 0.000 1.043 30 V CA 0.262 62.608 62.300 0.076 0.000 1.149 30 V CB -1.197 30.667 31.823 0.068 0.000 1.143 30 V HN 0.325 nan 8.190 nan 0.000 0.478 31 H N 3.442 122.484 119.070 -0.047 0.000 3.025 31 H HA -0.066 4.591 4.556 0.168 0.000 0.365 31 H C 1.543 176.875 175.328 0.008 0.000 1.204 31 H CA 0.453 56.498 56.048 -0.005 0.000 1.406 31 H CB 0.915 30.718 29.762 0.069 0.000 1.355 31 H HN 0.721 nan 8.280 nan 0.000 0.610 32 S N 1.658 117.397 115.700 0.065 0.000 2.607 32 S HA 0.008 4.577 4.470 0.165 0.000 0.224 32 S C 0.068 174.534 174.600 -0.223 0.000 0.969 32 S CA 0.416 58.578 58.200 -0.064 0.000 0.927 32 S CB -0.013 63.195 63.200 0.013 0.000 0.772 32 S HN 0.728 nan 8.310 nan 0.000 0.533 33 N N -1.248 117.167 118.700 -0.474 0.000 4.647 33 N HA 0.406 5.245 4.740 0.165 0.000 0.168 33 N C -0.149 175.094 175.510 -0.444 0.000 1.199 33 N CA 0.006 52.834 53.050 -0.371 0.000 0.960 33 N CB 0.684 39.020 38.487 -0.253 0.000 1.638 33 N HN 0.244 nan 8.380 nan 0.000 0.911 34 G N 1.908 110.631 108.800 -0.129 0.000 4.278 34 G HA2 -0.024 4.035 3.960 0.165 0.000 0.160 34 G HA3 -0.024 4.035 3.960 0.165 0.000 0.160 34 G C -0.823 173.964 174.900 -0.188 0.000 2.002 34 G CA -0.181 44.972 45.100 0.088 0.000 1.013 34 G HN 0.567 nan 8.290 nan 0.000 0.315 35 N N -0.023 118.428 118.700 -0.416 0.000 3.433 35 N HA 0.113 4.952 4.740 0.165 0.000 0.258 35 N C -0.229 175.024 175.510 -0.428 0.000 1.729 35 N CA 1.234 54.075 53.050 -0.348 0.000 1.869 35 N CB -1.375 37.030 38.487 -0.137 0.000 0.789 35 N HN 1.418 nan 8.380 nan 0.000 0.499 36 T N 0.661 115.014 114.554 -0.335 0.000 3.389 36 T HA -0.265 4.184 4.350 0.165 0.000 0.422 36 T C -0.655 173.930 174.700 -0.191 0.000 0.767 36 T CA 0.461 62.464 62.100 -0.161 0.000 2.199 36 T CB -1.589 67.274 68.868 -0.008 0.000 1.700 36 T HN 0.442 nan 8.240 nan 0.000 0.698 37 Y N 1.662 121.967 120.300 0.008 0.000 2.714 37 Y HA 0.533 5.180 4.550 0.162 0.000 0.333 37 Y C 0.655 176.425 175.900 -0.216 0.000 1.220 37 Y CA -1.322 56.809 58.100 0.052 0.000 1.513 37 Y CB 0.577 39.061 38.460 0.039 0.000 1.435 37 Y HN 0.501 nan 8.280 nan 0.000 0.489 38 L N 5.235 126.445 121.223 -0.020 0.000 2.343 38 L HA 0.509 4.948 4.340 0.165 0.000 0.278 38 L C -1.152 175.747 176.870 0.049 0.000 0.996 38 L CA -0.403 54.240 54.840 -0.329 0.000 0.831 38 L CB 0.597 42.137 42.059 -0.865 0.000 1.232 38 L HN 0.639 nan 8.230 nan 0.000 0.413 39 H N 3.230 122.171 119.070 -0.215 0.000 2.690 39 H HA 0.423 5.081 4.556 0.169 0.000 0.368 39 H C -1.592 173.644 175.328 -0.153 0.000 1.150 39 H CA -0.783 55.203 56.048 -0.102 0.000 1.174 39 H CB 1.831 31.552 29.762 -0.068 0.000 1.684 39 H HN 0.550 nan 8.280 nan 0.000 0.538 40 W N 1.628 122.966 121.300 0.063 0.000 2.702 40 W HA 0.430 5.199 4.660 0.182 0.000 0.331 40 W C -1.208 175.295 176.519 -0.026 0.000 1.049 40 W CA -0.532 56.905 57.345 0.152 0.000 1.230 40 W CB 1.160 30.710 29.460 0.151 0.000 1.408 40 W HN 0.463 nan 8.180 nan 0.000 0.492 41 Y N 2.601 123.214 120.300 0.522 0.000 2.536 41 Y HA 0.656 5.309 4.550 0.173 0.000 0.347 41 Y C -0.438 175.665 175.900 0.339 0.000 1.000 41 Y CA -1.377 56.937 58.100 0.357 0.000 1.051 41 Y CB 1.928 40.584 38.460 0.327 0.000 1.259 41 Y HN 0.142 nan 8.280 nan 0.000 0.468 42 L N 3.053 124.448 121.223 0.287 0.000 2.386 42 L HA 0.556 4.996 4.340 0.165 0.000 0.271 42 L C -1.523 175.374 176.870 0.045 0.000 0.993 42 L CA -0.564 54.252 54.840 -0.039 0.000 0.819 42 L CB 2.110 44.082 42.059 -0.144 0.000 1.294 42 L HN 0.883 nan 8.230 nan 0.000 0.414 43 Q N 4.834 124.636 119.800 0.004 0.000 2.294 43 Q HA 0.363 4.802 4.340 0.165 0.000 0.264 43 Q C -1.458 174.537 176.000 -0.009 0.000 0.992 43 Q CA -0.704 55.124 55.803 0.041 0.000 0.747 43 Q CB 1.956 30.769 28.738 0.125 0.000 1.262 43 Q HN 0.637 nan 8.270 nan 0.000 0.452 44 K N 4.192 124.585 120.400 -0.011 0.000 2.237 44 K HA 0.317 4.737 4.320 0.165 0.000 0.270 44 K C -2.244 174.359 176.600 0.005 0.000 1.015 44 K CA -1.631 54.651 56.287 -0.008 0.000 0.949 44 K CB 0.594 33.095 32.500 0.002 0.000 0.976 44 K HN 0.502 nan 8.250 nan 0.000 0.472 45 P HA -0.106 nan 4.420 nan 0.000 0.262 45 P C 0.270 177.574 177.300 0.006 0.000 1.182 45 P CA 0.605 63.711 63.100 0.010 0.000 0.761 45 P CB 0.372 32.076 31.700 0.008 0.000 0.795 46 G N 1.200 110.003 108.800 0.006 0.000 2.225 46 G HA2 -0.228 3.831 3.960 0.165 0.000 0.264 46 G HA3 -0.228 3.831 3.960 0.165 0.000 0.264 46 G C -0.229 174.670 174.900 -0.002 0.000 1.060 46 G CA 0.157 45.258 45.100 0.001 0.000 0.833 46 G HN 0.783 nan 8.290 nan 0.000 0.498 47 Q N -1.088 118.710 119.800 -0.003 0.000 2.630 47 Q HA 0.590 5.029 4.340 0.165 0.000 0.295 47 Q C -0.038 175.954 176.000 -0.013 0.000 0.944 47 Q CA -0.304 55.496 55.803 -0.005 0.000 0.766 47 Q CB 1.335 30.076 28.738 0.003 0.000 1.471 47 Q HN 0.440 nan 8.270 nan 0.000 0.416 48 S N 1.352 117.043 115.700 -0.014 0.000 2.603 48 S HA 0.459 5.029 4.470 0.165 0.000 0.268 48 S C -2.491 172.104 174.600 -0.009 0.000 1.317 48 S CA -0.976 57.208 58.200 -0.027 0.000 1.012 48 S CB 0.696 63.886 63.200 -0.018 0.000 0.926 48 S HN 0.354 nan 8.310 nan 0.000 0.539 49 P HA 0.262 nan 4.420 nan 0.000 0.271 49 P C -0.649 176.715 177.300 0.108 0.000 1.218 49 P CA -0.251 62.866 63.100 0.030 0.000 0.780 49 P CB 0.468 32.106 31.700 -0.104 0.000 0.901 50 K N 2.065 122.569 120.400 0.174 0.000 2.378 50 K HA 0.419 4.838 4.320 0.165 0.000 0.252 50 K C -0.964 175.710 176.600 0.122 0.000 0.931 50 K CA -1.059 55.303 56.287 0.126 0.000 0.794 50 K CB 2.065 34.603 32.500 0.063 0.000 1.181 50 K HN 0.272 nan 8.250 nan 0.000 0.425 51 L N 3.947 125.134 121.223 -0.061 0.000 2.319 51 L HA 0.210 4.649 4.340 0.165 0.000 0.280 51 L C 0.487 177.226 176.870 -0.219 0.000 1.099 51 L CA 0.309 54.915 54.840 -0.390 0.000 0.828 51 L CB 0.194 41.782 42.059 -0.785 0.000 1.150 51 L HN 0.721 nan 8.230 nan 0.000 0.442 52 L N 4.619 125.738 121.223 -0.173 0.000 2.416 52 L HA 0.337 4.776 4.340 0.165 0.000 0.188 52 L C 0.129 177.017 176.870 0.029 0.000 1.145 52 L CA 0.198 54.998 54.840 -0.068 0.000 0.826 52 L CB 0.157 42.169 42.059 -0.078 0.000 1.064 52 L HN 0.447 nan 8.230 nan 0.000 0.490 53 I N -0.602 119.993 120.570 0.040 0.000 2.545 53 I HA 0.229 4.498 4.170 0.165 0.000 0.292 53 I C -1.299 174.847 176.117 0.048 0.000 1.040 53 I CA -0.817 60.512 61.300 0.048 0.000 1.068 53 I CB 2.137 40.191 38.000 0.091 0.000 1.251 53 I HN 0.027 nan 8.210 nan 0.000 0.424 54 Y N 2.829 123.111 120.300 -0.030 0.000 2.485 54 Y HA 0.575 5.223 4.550 0.162 0.000 0.345 54 Y C -0.036 175.847 175.900 -0.029 0.000 0.998 54 Y CA -1.882 56.114 58.100 -0.175 0.000 1.059 54 Y CB 1.062 39.296 38.460 -0.377 0.000 1.234 54 Y HN 0.490 nan 8.280 nan 0.000 0.461 55 K N 2.845 123.329 120.400 0.139 0.000 3.419 55 K HA -0.244 4.176 4.320 0.165 0.000 0.272 55 K C 0.448 177.060 176.600 0.020 0.000 0.973 55 K CA 0.847 57.199 56.287 0.109 0.000 0.749 55 K CB -1.061 31.521 32.500 0.138 0.000 1.403 55 K HN 0.978 nan 8.250 nan 0.000 0.456 56 V N -1.905 118.048 119.914 0.065 0.000 0.456 56 V HA -0.477 3.742 4.120 0.165 0.000 0.092 56 V C 1.216 177.365 176.094 0.092 0.000 2.503 56 V CA 2.858 65.234 62.300 0.127 0.000 3.694 56 V CB -0.836 31.092 31.823 0.175 0.000 0.970 56 V HN 0.666 nan 8.190 nan 0.000 1.019 57 S N -0.966 114.726 115.700 -0.013 0.000 2.589 57 S HA 0.258 4.828 4.470 0.165 0.000 0.235 57 S C 0.315 174.826 174.600 -0.150 0.000 1.051 57 S CA 0.117 58.289 58.200 -0.046 0.000 0.978 57 S CB 0.279 63.466 63.200 -0.022 0.000 0.929 57 S HN 0.735 nan 8.310 nan 0.000 0.523 58 N N 3.456 121.958 118.700 -0.329 0.000 2.406 58 N HA 0.066 4.905 4.740 0.165 0.000 0.265 58 N C -0.029 175.133 175.510 -0.579 0.000 1.203 58 N CA 0.191 52.888 53.050 -0.589 0.000 0.945 58 N CB 0.480 38.303 38.487 -1.106 0.000 1.165 58 N HN 0.360 nan 8.380 nan 0.000 0.485 59 R N 1.932 122.296 120.500 -0.226 0.000 2.679 59 R HA 0.182 4.622 4.340 0.165 0.000 0.269 59 R C -0.496 175.877 176.300 0.122 0.000 1.076 59 R CA -0.202 55.880 56.100 -0.030 0.000 1.160 59 R CB 0.499 30.809 30.300 0.018 0.000 1.054 59 R HN 0.304 nan 8.270 nan 0.000 0.507 60 F N 0.386 120.368 119.950 0.053 0.000 2.450 60 F HA 0.242 4.873 4.527 0.172 0.000 0.328 60 F C 0.085 175.919 175.800 0.058 0.000 1.068 60 F CA -0.285 57.794 58.000 0.132 0.000 1.007 60 F CB 1.741 40.810 39.000 0.115 0.000 1.251 60 F HN 0.430 nan 8.300 nan 0.000 0.492 61 S N 2.498 117.888 115.700 -0.517 0.000 2.962 61 S HA 0.390 4.959 4.470 0.165 0.000 0.320 61 S C 0.751 175.300 174.600 -0.084 0.000 1.186 61 S CA 0.708 58.714 58.200 -0.322 0.000 1.180 61 S CB -0.634 62.266 63.200 -0.501 0.000 1.491 61 S HN 1.033 nan 8.310 nan 0.000 0.556 62 G N 1.152 109.951 108.800 -0.002 0.000 3.768 62 G HA2 -0.162 3.897 3.960 0.165 0.000 0.214 62 G HA3 -0.162 3.897 3.960 0.165 0.000 0.214 62 G C -0.032 174.897 174.900 0.048 0.000 1.058 62 G CA -0.580 44.540 45.100 0.033 0.000 0.890 62 G HN 0.513 nan 8.290 nan 0.000 0.393 63 V N 4.277 124.221 119.914 0.049 0.000 2.611 63 V HA 0.162 4.381 4.120 0.165 0.000 0.296 63 V C -1.351 174.814 176.094 0.119 0.000 1.006 63 V CA -0.086 62.225 62.300 0.017 0.000 1.194 63 V CB -0.113 31.692 31.823 -0.031 0.000 0.871 63 V HN 0.297 nan 8.190 nan 0.000 0.470 64 P HA -0.019 nan 4.420 nan 0.000 0.269 64 P C 0.626 178.074 177.300 0.246 0.000 1.205 64 P CA -0.061 63.173 63.100 0.223 0.000 0.780 64 P CB 0.370 32.235 31.700 0.275 0.000 0.858 65 D N 1.522 122.000 120.400 0.129 0.000 2.400 65 D HA -0.153 4.586 4.640 0.165 0.000 0.242 65 D C 0.670 176.989 176.300 0.032 0.000 1.077 65 D CA 0.783 54.827 54.000 0.073 0.000 0.943 65 D CB -0.384 40.437 40.800 0.034 0.000 0.882 65 D HN 0.431 nan 8.370 nan 0.000 0.529 66 R N -0.935 119.578 120.500 0.020 0.000 2.397 66 R HA 0.208 4.647 4.340 0.165 0.000 0.241 66 R C -0.160 175.912 176.300 -0.379 0.000 0.914 66 R CA -0.280 55.696 56.100 -0.207 0.000 1.071 66 R CB 0.317 30.410 30.300 -0.346 0.000 1.116 66 R HN 0.043 nan 8.270 nan 0.000 0.524 67 F N 0.766 120.684 119.950 -0.054 0.000 2.408 67 F HA 0.320 4.944 4.527 0.163 0.000 0.344 67 F C 0.304 176.043 175.800 -0.102 0.000 1.112 67 F CA -0.449 57.495 58.000 -0.093 0.000 1.096 67 F CB 1.894 40.857 39.000 -0.062 0.000 1.129 67 F HN -0.262 nan 8.300 nan 0.000 0.486 68 S N 1.893 117.578 115.700 -0.025 0.000 2.746 68 S HA 0.554 5.123 4.470 0.165 0.000 0.273 68 S C 0.043 174.590 174.600 -0.090 0.000 1.172 68 S CA -0.898 57.269 58.200 -0.056 0.000 1.116 68 S CB 1.203 64.355 63.200 -0.081 0.000 1.057 68 S HN 0.891 nan 8.310 nan 0.000 0.483 69 G N 1.805 110.577 108.800 -0.048 0.000 2.389 69 G HA2 0.732 4.791 3.960 0.165 0.000 0.317 69 G HA3 0.732 4.791 3.960 0.165 0.000 0.317 69 G C -0.435 174.493 174.900 0.046 0.000 1.137 69 G CA -0.564 44.529 45.100 -0.011 0.000 0.870 69 G HN 0.935 nan 8.290 nan 0.000 0.496 70 S N -0.881 114.889 115.700 0.118 0.000 2.633 70 S HA 0.846 5.415 4.470 0.165 0.000 0.271 70 S C -0.387 174.342 174.600 0.215 0.000 1.112 70 S CA -0.094 58.182 58.200 0.126 0.000 0.828 70 S CB 1.338 64.574 63.200 0.060 0.000 1.086 70 S HN 2.583 nan 8.310 nan 0.000 0.461 71 G N -0.136 108.773 108.800 0.183 0.000 2.326 71 G HA2 0.485 4.544 3.960 0.165 0.000 0.413 71 G HA3 0.485 4.544 3.960 0.165 0.000 0.413 71 G C -0.894 174.088 174.900 0.136 0.000 1.444 71 G CA -0.008 45.181 45.100 0.147 0.000 1.002 71 G HN 2.019 nan 8.290 nan 0.000 0.649 72 S N -0.291 115.367 115.700 -0.069 0.000 2.547 72 S HA 0.772 5.341 4.470 0.165 0.000 0.281 72 S C 1.445 175.935 174.600 -0.183 0.000 1.118 72 S CA 1.011 59.197 58.200 -0.024 0.000 0.947 72 S CB 1.285 64.471 63.200 -0.023 0.000 1.053 72 S HN 2.868 nan 8.310 nan 0.000 0.482 73 G N 3.853 112.661 108.800 0.015 0.000 4.297 73 G HA2 -0.363 3.696 3.960 0.165 0.000 0.359 73 G HA3 -0.363 3.696 3.960 0.165 0.000 0.359 73 G C 0.929 175.775 174.900 -0.090 0.000 1.454 73 G CA 1.397 46.508 45.100 0.019 0.000 1.272 73 G HN 1.230 nan 8.290 nan 0.000 0.797 74 T N 1.400 115.746 114.554 -0.346 0.000 3.003 74 T HA 0.293 4.742 4.350 0.165 0.000 0.261 74 T C -0.286 174.067 174.700 -0.578 0.000 1.003 74 T CA 0.581 62.508 62.100 -0.287 0.000 0.917 74 T CB 0.296 69.113 68.868 -0.086 0.000 1.084 74 T HN 0.591 nan 8.240 nan 0.000 0.522 75 D N 1.273 121.127 120.400 -0.910 0.000 2.391 75 D HA 0.500 5.240 4.640 0.165 0.000 0.245 75 D C -1.124 174.638 176.300 -0.896 0.000 1.069 75 D CA -0.276 53.350 54.000 -0.624 0.000 0.831 75 D CB 1.758 42.395 40.800 -0.273 0.000 1.204 75 D HN 0.138 nan 8.370 nan 0.000 0.503 76 F N -0.115 119.921 119.950 0.143 0.000 2.599 76 F HA 0.478 5.101 4.527 0.160 0.000 0.311 76 F C 0.162 176.148 175.800 0.309 0.000 1.076 76 F CA -0.733 57.407 58.000 0.233 0.000 0.937 76 F CB 2.416 41.577 39.000 0.270 0.000 1.282 76 F HN -0.053 nan 8.300 nan 0.000 0.460 77 T N 2.705 117.541 114.554 0.471 0.000 3.011 77 T HA 0.431 4.881 4.350 0.165 0.000 0.303 77 T C -1.598 173.062 174.700 -0.068 0.000 0.997 77 T CA -0.370 61.857 62.100 0.211 0.000 1.007 77 T CB 1.482 70.398 68.868 0.080 0.000 1.017 77 T HN 0.529 nan 8.240 nan 0.000 0.443 78 L N 3.586 124.498 121.223 -0.518 0.000 2.257 78 L HA 0.738 5.177 4.340 0.165 0.000 0.290 78 L C -0.258 176.299 176.870 -0.520 0.000 1.044 78 L CA -0.333 53.938 54.840 -0.950 0.000 0.810 78 L CB 0.679 41.495 42.059 -2.073 0.000 1.193 78 L HN 0.504 nan 8.230 nan 0.000 0.425 79 K N 6.417 126.600 120.400 -0.361 0.000 2.507 79 K HA 0.455 4.875 4.320 0.165 0.000 0.253 79 K C -0.948 175.465 176.600 -0.311 0.000 0.969 79 K CA -0.475 55.647 56.287 -0.274 0.000 0.908 79 K CB 0.825 33.218 32.500 -0.179 0.000 1.127 79 K HN 0.727 nan 8.250 nan 0.000 0.437 80 I N 3.145 123.482 120.570 -0.388 0.000 2.440 80 I HA 0.223 4.492 4.170 0.165 0.000 0.294 80 I C 0.725 176.624 176.117 -0.363 0.000 0.995 80 I CA 0.139 61.104 61.300 -0.558 0.000 1.306 80 I CB 1.786 39.366 38.000 -0.700 0.000 1.407 80 I HN 0.919 nan 8.210 nan 0.000 0.501 81 S N 7.190 122.682 115.700 -0.347 0.000 2.339 81 S HA 0.236 4.805 4.470 0.165 0.000 0.213 81 S C 0.794 175.295 174.600 -0.165 0.000 1.033 81 S CA 0.013 58.085 58.200 -0.213 0.000 0.950 81 S CB 0.099 63.194 63.200 -0.175 0.000 0.893 81 S HN 0.733 nan 8.310 nan 0.000 0.492 82 R N 1.592 121.991 120.500 -0.168 0.000 2.422 82 R HA 0.465 4.905 4.340 0.165 0.000 0.307 82 R C -1.465 174.766 176.300 -0.114 0.000 1.004 82 R CA -0.392 55.642 56.100 -0.110 0.000 0.882 82 R CB 1.637 31.890 30.300 -0.079 0.000 1.164 82 R HN 0.247 nan 8.270 nan 0.000 0.489 83 V N 3.835 123.695 119.914 -0.091 0.000 2.382 83 V HA -0.007 4.212 4.120 0.165 0.000 0.250 83 V C 0.981 177.065 176.094 -0.018 0.000 1.069 83 V CA 0.331 62.594 62.300 -0.062 0.000 1.130 83 V CB -0.473 31.329 31.823 -0.035 0.000 1.165 83 V HN 0.479 nan 8.190 nan 0.000 0.483 84 E N 3.035 123.231 120.200 -0.008 0.000 2.373 84 E HA 0.258 4.707 4.350 0.165 0.000 0.267 84 E C 1.313 177.947 176.600 0.056 0.000 1.032 84 E CA 0.276 56.691 56.400 0.025 0.000 0.889 84 E CB 1.484 31.205 29.700 0.035 0.000 0.984 84 E HN 0.653 nan 8.360 nan 0.000 0.425 85 A N 3.635 126.483 122.820 0.046 0.000 1.986 85 A HA -0.274 4.145 4.320 0.165 0.000 0.220 85 A C 1.893 179.519 177.584 0.070 0.000 1.171 85 A CA 2.098 54.166 52.037 0.051 0.000 0.640 85 A CB -0.520 18.499 19.000 0.032 0.000 0.811 85 A HN 0.730 nan 8.150 nan 0.000 0.451 86 E N 1.205 121.452 120.200 0.079 0.000 2.267 86 E HA -0.199 4.250 4.350 0.165 0.000 0.197 86 E C 0.558 177.234 176.600 0.127 0.000 0.998 86 E CA 1.643 58.098 56.400 0.091 0.000 0.830 86 E CB -0.466 29.290 29.700 0.093 0.000 0.751 86 E HN 0.648 nan 8.360 nan 0.000 0.491 87 D N 0.019 120.523 120.400 0.174 0.000 2.339 87 D HA 0.045 4.784 4.640 0.165 0.000 0.217 87 D C -0.194 176.241 176.300 0.225 0.000 1.050 87 D CA -0.123 54.041 54.000 0.274 0.000 0.856 87 D CB 0.016 41.066 40.800 0.418 0.000 0.922 87 D HN 0.184 nan 8.370 nan 0.000 0.518 88 L N 1.038 122.343 121.223 0.137 0.000 2.361 88 L HA 0.502 4.941 4.340 0.165 0.000 0.278 88 L C 1.059 177.953 176.870 0.039 0.000 1.113 88 L CA 0.538 55.442 54.840 0.107 0.000 0.849 88 L CB 0.779 42.886 42.059 0.080 0.000 1.155 88 L HN 0.170 nan 8.230 nan 0.000 0.452 89 G N 2.538 111.344 108.800 0.009 0.000 2.399 89 G HA2 0.353 4.412 3.960 0.165 0.000 0.256 89 G HA3 0.353 4.412 3.960 0.165 0.000 0.256 89 G C -1.706 173.143 174.900 -0.085 0.000 1.236 89 G CA -0.430 44.642 45.100 -0.045 0.000 0.914 89 G HN 0.280 nan 8.290 nan 0.000 0.482 90 V N 0.490 120.324 119.914 -0.134 0.000 2.472 90 V HA 0.600 4.819 4.120 0.165 0.000 0.290 90 V C -1.059 174.824 176.094 -0.351 0.000 1.037 90 V CA -0.648 61.526 62.300 -0.209 0.000 0.908 90 V CB 1.169 32.865 31.823 -0.210 0.000 0.985 90 V HN 0.530 nan 8.190 nan 0.000 0.454 91 Y N 3.642 123.869 120.300 -0.122 0.000 2.328 91 Y HA 0.649 5.293 4.550 0.157 0.000 0.337 91 Y C -0.320 175.536 175.900 -0.073 0.000 1.008 91 Y CA -0.480 57.671 58.100 0.084 0.000 1.129 91 Y CB 1.409 40.004 38.460 0.225 0.000 1.185 91 Y HN 0.508 nan 8.280 nan 0.000 0.476 92 F N 2.346 122.594 119.950 0.497 0.000 2.495 92 F HA 0.546 5.082 4.527 0.014 0.000 0.327 92 F C -0.170 175.796 175.800 0.275 0.000 1.103 92 F CA -1.193 57.016 58.000 0.349 0.000 0.949 92 F CB 1.148 40.307 39.000 0.264 0.000 1.142 92 F HN 0.464 nan 8.300 nan 0.000 0.457 93 c N 0.811 119.447 118.600 0.060 0.000 2.358 93 c HA 0.896 5.566 4.570 0.165 0.000 0.342 93 c C 0.108 174.156 174.090 -0.070 0.000 1.234 93 c CA -0.929 55.139 56.329 -0.436 0.000 1.969 93 c CB 0.366 42.197 42.510 -1.131 0.000 2.346 93 c HN 0.890 nan 8.230 nan 0.000 0.525 94 S N 1.679 117.292 115.700 -0.145 0.000 2.634 94 S HA 0.837 5.406 4.470 0.165 0.000 0.296 94 S C -1.118 173.204 174.600 -0.463 0.000 1.104 94 S CA -0.431 57.556 58.200 -0.355 0.000 0.920 94 S CB 1.853 64.736 63.200 -0.529 0.000 1.111 94 S HN 1.167 nan 8.310 nan 0.000 0.493 95 Q N 0.210 119.719 119.800 -0.485 0.000 2.356 95 Q HA 0.719 5.158 4.340 0.165 0.000 0.270 95 Q C -0.913 174.836 176.000 -0.419 0.000 1.058 95 Q CA -0.512 55.053 55.803 -0.396 0.000 0.802 95 Q CB 1.862 30.477 28.738 -0.205 0.000 1.303 95 Q HN 0.812 nan 8.270 nan 0.000 0.444 96 S N 0.654 116.119 115.700 -0.393 0.000 2.694 96 S HA 0.252 4.821 4.470 0.165 0.000 0.232 96 S C -0.088 174.310 174.600 -0.336 0.000 1.017 96 S CA -0.181 57.814 58.200 -0.343 0.000 1.139 96 S CB 0.230 63.216 63.200 -0.357 0.000 1.247 96 S HN 0.615 nan 8.310 nan 0.000 0.452 97 T N 1.122 115.529 114.554 -0.246 0.000 3.033 97 T HA 0.191 4.641 4.350 0.165 0.000 0.248 97 T C 0.211 174.584 174.700 -0.545 0.000 1.040 97 T CA 0.690 62.581 62.100 -0.348 0.000 1.133 97 T CB -0.083 68.649 68.868 -0.227 0.000 0.895 97 T HN 0.576 nan 8.240 nan 0.000 0.465 98 H N 1.378 120.364 119.070 -0.140 0.000 2.492 98 H HA 0.492 5.145 4.556 0.162 0.000 0.345 98 H C -0.297 174.960 175.328 -0.119 0.000 1.136 98 H CA -0.874 55.109 56.048 -0.110 0.000 1.202 98 H CB 1.580 31.302 29.762 -0.066 0.000 1.524 98 H HN 0.042 nan 8.280 nan 0.000 0.506 99 V N 2.020 121.947 119.914 0.021 0.000 2.488 99 V HA 0.323 4.542 4.120 0.165 0.000 0.277 99 V C -2.062 174.034 176.094 0.002 0.000 1.046 99 V CA -1.259 61.029 62.300 -0.019 0.000 0.986 99 V CB 0.223 32.029 31.823 -0.030 0.000 0.989 99 V HN 0.597 nan 8.190 nan 0.000 0.475 100 P HA 0.502 nan 4.420 nan 0.000 0.289 100 P C -0.713 176.543 177.300 -0.074 0.000 1.293 100 P CA -1.114 61.960 63.100 -0.043 0.000 0.897 100 P CB 1.834 33.516 31.700 -0.031 0.000 1.166 101 L N 1.304 122.453 121.223 -0.125 0.000 2.660 101 L HA 0.164 4.604 4.340 0.165 0.000 0.272 101 L C -0.538 176.207 176.870 -0.208 0.000 1.194 101 L CA 1.468 56.164 54.840 -0.240 0.000 0.945 101 L CB -0.871 41.019 42.059 -0.281 0.000 1.212 101 L HN 0.344 nan 8.230 nan 0.000 0.490 102 T N 5.826 120.238 114.554 -0.237 0.000 2.863 102 T HA 0.622 5.072 4.350 0.165 0.000 0.285 102 T C -0.560 174.033 174.700 -0.177 0.000 1.009 102 T CA -0.136 61.904 62.100 -0.100 0.000 0.989 102 T CB 0.818 69.665 68.868 -0.035 0.000 1.004 102 T HN 0.316 nan 8.240 nan 0.000 0.455 103 F N 0.433 120.342 119.950 -0.068 0.000 2.557 103 F HA 0.723 5.332 4.527 0.136 0.000 0.336 103 F C 1.133 176.952 175.800 0.032 0.000 1.058 103 F CA -0.925 57.052 58.000 -0.038 0.000 0.988 103 F CB 0.939 39.886 39.000 -0.087 0.000 1.275 103 F HN 0.690 nan 8.300 nan 0.000 0.488 104 G N -0.386 108.603 108.800 0.314 0.000 2.528 104 G HA2 0.447 4.506 3.960 0.165 0.000 0.289 104 G HA3 0.447 4.506 3.960 0.165 0.000 0.289 104 G C 0.581 175.653 174.900 0.286 0.000 1.192 104 G CA -0.220 45.006 45.100 0.210 0.000 0.921 104 G HN 0.877 nan 8.290 nan 0.000 0.512 105 A N -0.797 122.124 122.820 0.168 0.000 2.070 105 A HA 0.447 4.866 4.320 0.165 0.000 0.220 105 A C 1.618 179.239 177.584 0.062 0.000 1.159 105 A CA 1.634 53.754 52.037 0.137 0.000 0.656 105 A CB -0.982 18.060 19.000 0.070 0.000 0.800 105 A HN 2.614 nan 8.150 nan 0.000 0.453 106 G N -2.052 106.678 108.800 -0.117 0.000 2.862 106 G HA2 0.014 4.073 3.960 0.165 0.000 0.686 106 G HA3 0.014 4.073 3.960 0.165 0.000 0.686 106 G C -0.377 174.392 174.900 -0.218 0.000 1.134 106 G CA -0.250 44.513 45.100 -0.563 0.000 0.791 106 G HN 0.655 nan 8.290 nan 0.000 0.592 107 T N 2.985 117.460 114.554 -0.131 0.000 2.771 107 T HA 0.528 4.977 4.350 0.165 0.000 0.281 107 T C 0.393 175.117 174.700 0.041 0.000 0.982 107 T CA -0.428 61.686 62.100 0.024 0.000 0.978 107 T CB 1.508 70.462 68.868 0.144 0.000 0.930 107 T HN 0.604 nan 8.240 nan 0.000 0.447 108 K N 3.859 124.283 120.400 0.040 0.000 2.281 108 K HA 0.395 4.814 4.320 0.165 0.000 0.272 108 K C -0.458 176.206 176.600 0.107 0.000 1.048 108 K CA -0.566 55.758 56.287 0.061 0.000 0.898 108 K CB 0.455 32.980 32.500 0.041 0.000 1.128 108 K HN 0.544 nan 8.250 nan 0.000 0.460 109 L N 5.606 126.922 121.223 0.154 0.000 2.385 109 L HA 0.099 4.538 4.340 0.165 0.000 0.281 109 L C 0.851 177.798 176.870 0.128 0.000 1.106 109 L CA 0.049 54.980 54.840 0.151 0.000 0.856 109 L CB 0.027 42.206 42.059 0.200 0.000 1.186 109 L HN 0.699 nan 8.230 nan 0.000 0.453 110 E N 3.896 124.176 120.200 0.133 0.000 2.302 110 E HA 0.550 4.999 4.350 0.165 0.000 0.255 110 E C -1.281 175.412 176.600 0.155 0.000 1.099 110 E CA -0.956 55.543 56.400 0.165 0.000 0.929 110 E CB 1.854 31.694 29.700 0.233 0.000 1.203 110 E HN 0.245 nan 8.360 nan 0.000 0.459 111 L N 1.011 122.337 121.223 0.173 0.000 2.346 111 L HA 0.415 4.854 4.340 0.165 0.000 0.276 111 L C -0.616 176.325 176.870 0.119 0.000 1.006 111 L CA -0.697 54.211 54.840 0.114 0.000 0.817 111 L CB 1.558 43.654 42.059 0.061 0.000 1.272 111 L HN 0.552 nan 8.230 nan 0.000 0.421 112 K N 3.278 123.703 120.400 0.042 0.000 2.249 112 K HA 0.525 4.944 4.320 0.165 0.000 0.280 112 K C -0.678 175.809 176.600 -0.189 0.000 1.033 112 K CA -0.474 55.789 56.287 -0.039 0.000 0.946 112 K CB 0.868 33.372 32.500 0.006 0.000 1.005 112 K HN 0.697 nan 8.250 nan 0.000 0.469 113 R N 0.913 121.155 120.500 -0.430 0.000 2.680 113 R HA 0.496 4.935 4.340 0.165 0.000 0.269 113 R C -1.257 174.784 176.300 -0.433 0.000 1.026 113 R CA -0.754 55.080 56.100 -0.445 0.000 0.889 113 R CB 0.618 30.614 30.300 -0.506 0.000 1.241 113 R HN 0.499 nan 8.270 nan 0.000 0.463 114 A N 1.254 123.953 122.820 -0.202 0.000 2.387 114 A HA 0.282 4.701 4.320 0.165 0.000 0.251 114 A C -0.588 176.994 177.584 -0.004 0.000 1.113 114 A CA 0.065 52.058 52.037 -0.073 0.000 0.794 114 A CB -0.230 18.753 19.000 -0.029 0.000 1.069 114 A HN 0.795 nan 8.150 nan 0.000 0.506 115 D N -0.155 120.301 120.400 0.094 0.000 2.399 115 D HA 0.504 5.243 4.640 0.165 0.000 0.241 115 D C -0.038 176.371 176.300 0.182 0.000 1.133 115 D CA 1.333 55.445 54.000 0.188 0.000 0.890 115 D CB 0.951 41.826 40.800 0.125 0.000 1.201 115 D HN 0.786 nan 8.370 nan 0.000 0.432 116 A N 0.690 123.680 122.820 0.283 0.000 2.459 116 A HA 0.694 5.113 4.320 0.165 0.000 0.296 116 A C -0.816 176.970 177.584 0.338 0.000 1.039 116 A CA -0.767 51.427 52.037 0.261 0.000 0.698 116 A CB 1.465 20.608 19.000 0.238 0.000 1.261 116 A HN 0.547 nan 8.150 nan 0.000 0.405 117 A N 3.653 126.617 122.820 0.240 0.000 2.328 117 A HA 0.765 5.184 4.320 0.165 0.000 0.284 117 A C -2.299 175.394 177.584 0.182 0.000 1.160 117 A CA -1.351 50.821 52.037 0.225 0.000 0.818 117 A CB -0.252 18.833 19.000 0.142 0.000 1.087 117 A HN 0.583 nan 8.150 nan 0.000 0.504 118 P HA 0.340 nan 4.420 nan 0.000 0.276 118 P C -0.551 176.798 177.300 0.080 0.000 1.244 118 P CA -0.161 63.021 63.100 0.136 0.000 0.801 118 P CB 0.815 32.525 31.700 0.016 0.000 1.006 119 T N 1.051 115.657 114.554 0.087 0.000 2.733 119 T HA 0.332 4.781 4.350 0.165 0.000 0.294 119 T C 0.165 174.887 174.700 0.037 0.000 0.956 119 T CA -0.413 61.719 62.100 0.054 0.000 0.987 119 T CB 0.364 69.269 68.868 0.062 0.000 0.920 119 T HN 0.088 nan 8.240 nan 0.000 0.470 120 V N 3.652 123.561 119.914 -0.009 0.000 2.539 120 V HA 0.601 4.820 4.120 0.165 0.000 0.292 120 V C 0.074 176.119 176.094 -0.083 0.000 1.045 120 V CA -0.593 61.677 62.300 -0.051 0.000 0.945 120 V CB 1.606 33.370 31.823 -0.099 0.000 0.993 120 V HN 1.028 nan 8.190 nan 0.000 0.464 121 S N 4.846 120.463 115.700 -0.137 0.000 2.575 121 S HA 0.614 5.183 4.470 0.165 0.000 0.278 121 S C -0.686 173.588 174.600 -0.543 0.000 1.139 121 S CA -0.423 57.559 58.200 -0.363 0.000 0.954 121 S CB 1.857 64.799 63.200 -0.430 0.000 1.054 121 S HN 0.665 nan 8.310 nan 0.000 0.483 122 I N 3.086 123.346 120.570 -0.517 0.000 2.385 122 I HA 0.631 4.900 4.170 0.165 0.000 0.294 122 I C -1.751 174.000 176.117 -0.609 0.000 0.988 122 I CA -0.787 60.302 61.300 -0.352 0.000 1.265 122 I CB 0.434 38.436 38.000 0.003 0.000 1.388 122 I HN 0.551 nan 8.210 nan 0.000 0.480 123 F N 7.797 127.668 119.950 -0.131 0.000 2.540 123 F HA 0.585 5.211 4.527 0.164 0.000 0.317 123 F C -2.295 173.235 175.800 -0.450 0.000 1.104 123 F CA -2.325 55.500 58.000 -0.291 0.000 0.913 123 F CB 1.477 40.311 39.000 -0.276 0.000 1.170 123 F HN 0.277 nan 8.300 nan 0.000 0.450 124 P HA 0.350 nan 4.420 nan 0.000 0.282 124 P C -2.792 174.286 177.300 -0.371 0.000 1.259 124 P CA -2.129 60.514 63.100 -0.763 0.000 0.826 124 P CB 0.629 31.622 31.700 -1.177 0.000 1.064 125 P HA 0.093 nan 4.420 nan 0.000 0.271 125 P C 0.081 177.273 177.300 -0.179 0.000 1.226 125 P CA -0.004 62.916 63.100 -0.299 0.000 0.765 125 P CB 0.010 31.438 31.700 -0.455 0.000 0.835 126 S N 1.581 117.195 115.700 -0.143 0.000 2.562 126 S HA 0.061 4.630 4.470 0.165 0.000 0.281 126 S C 1.354 175.918 174.600 -0.059 0.000 1.333 126 S CA -0.278 57.867 58.200 -0.092 0.000 1.052 126 S CB 0.405 63.549 63.200 -0.092 0.000 0.884 126 S HN 0.346 nan 8.310 nan 0.000 0.506 127 S N 2.203 117.886 115.700 -0.028 0.000 2.368 127 S HA -0.222 4.348 4.470 0.165 0.000 0.226 127 S C 1.789 176.380 174.600 -0.016 0.000 1.044 127 S CA 1.962 60.159 58.200 -0.005 0.000 1.062 127 S CB -0.727 62.477 63.200 0.006 0.000 0.931 127 S HN 0.901 nan 8.310 nan 0.000 0.440 128 E N 0.417 120.602 120.200 -0.026 0.000 2.236 128 E HA -0.304 4.145 4.350 0.165 0.000 0.205 128 E C 2.192 178.771 176.600 -0.035 0.000 1.028 128 E CA 1.511 57.894 56.400 -0.029 0.000 0.827 128 E CB -0.171 29.507 29.700 -0.037 0.000 0.735 128 E HN 0.628 nan 8.360 nan 0.000 0.470 129 Q N 0.382 120.152 119.800 -0.050 0.000 2.297 129 Q HA -0.026 4.413 4.340 0.165 0.000 0.203 129 Q C 2.240 178.211 176.000 -0.048 0.000 0.931 129 Q CA 0.100 55.867 55.803 -0.059 0.000 0.885 129 Q CB 0.186 28.871 28.738 -0.089 0.000 0.991 129 Q HN 0.285 nan 8.270 nan 0.000 0.498 130 L N 0.622 121.822 121.223 -0.039 0.000 2.042 130 L HA -0.176 4.263 4.340 0.165 0.000 0.210 130 L C 2.106 178.979 176.870 0.005 0.000 1.076 130 L CA 1.658 56.495 54.840 -0.005 0.000 0.749 130 L CB -0.439 41.639 42.059 0.031 0.000 0.893 130 L HN 0.241 nan 8.230 nan 0.000 0.432 131 T N -1.415 113.139 114.554 0.000 0.000 3.139 131 T HA -0.125 4.325 4.350 0.165 0.000 0.267 131 T C 1.888 176.586 174.700 -0.003 0.000 1.164 131 T CA 1.215 63.316 62.100 0.002 0.000 1.075 131 T CB -0.152 68.715 68.868 -0.001 0.000 0.904 131 T HN 0.530 nan 8.240 nan 0.000 0.540 132 S N -0.042 115.653 115.700 -0.009 0.000 2.502 132 S HA 0.409 4.978 4.470 0.165 0.000 0.228 132 S C 1.713 176.309 174.600 -0.006 0.000 1.061 132 S CA 0.786 58.979 58.200 -0.010 0.000 0.935 132 S CB 0.331 63.520 63.200 -0.019 0.000 0.809 132 S HN 0.569 nan 8.310 nan 0.000 0.510 133 G N -0.377 108.421 108.800 -0.005 0.000 2.200 133 G HA2 0.212 4.271 3.960 0.165 0.000 0.145 133 G HA3 0.212 4.271 3.960 0.165 0.000 0.145 133 G C 0.218 175.117 174.900 -0.001 0.000 1.021 133 G CA -0.202 44.901 45.100 0.004 0.000 0.720 133 G HN 1.118 nan 8.290 nan 0.000 0.494 134 G N -0.967 107.820 108.800 -0.021 0.000 2.733 134 G HA2 0.992 5.051 3.960 0.165 0.000 0.288 134 G HA3 0.992 5.051 3.960 0.165 0.000 0.288 134 G C -0.734 174.113 174.900 -0.088 0.000 1.373 134 G CA 0.008 45.082 45.100 -0.043 0.000 0.895 134 G HN 1.566 nan 8.290 nan 0.000 0.479 135 A N -0.384 122.352 122.820 -0.141 0.000 2.449 135 A HA 0.842 5.262 4.320 0.165 0.000 0.302 135 A C -0.592 176.825 177.584 -0.278 0.000 1.048 135 A CA -0.574 51.297 52.037 -0.276 0.000 0.708 135 A CB 1.774 20.533 19.000 -0.402 0.000 1.274 135 A HN 1.171 nan 8.150 nan 0.000 0.410 136 S N 0.761 116.276 115.700 -0.309 0.000 2.733 136 S HA 0.463 5.032 4.470 0.165 0.000 0.294 136 S C -0.784 173.635 174.600 -0.303 0.000 1.149 136 S CA -0.515 57.517 58.200 -0.279 0.000 1.034 136 S CB 1.424 64.511 63.200 -0.188 0.000 1.015 136 S HN 0.780 nan 8.310 nan 0.000 0.486 137 V N 3.535 123.238 119.914 -0.351 0.000 2.353 137 V HA 0.314 4.533 4.120 0.165 0.000 0.264 137 V C 0.169 176.209 176.094 -0.091 0.000 1.049 137 V CA -0.608 61.552 62.300 -0.233 0.000 0.896 137 V CB 0.565 32.222 31.823 -0.276 0.000 1.025 137 V HN 0.676 nan 8.190 nan 0.000 0.475 138 V N 4.205 124.114 119.914 -0.009 0.000 2.567 138 V HA 0.358 4.578 4.120 0.165 0.000 0.289 138 V C 0.196 176.351 176.094 0.101 0.000 1.049 138 V CA -0.344 61.958 62.300 0.003 0.000 0.969 138 V CB 1.683 33.367 31.823 -0.232 0.000 0.995 138 V HN 0.994 nan 8.190 nan 0.000 0.471 139 c N 6.255 124.948 118.600 0.156 0.000 2.396 139 c HA 0.699 5.368 4.570 0.165 0.000 0.321 139 c C -0.956 173.183 174.090 0.081 0.000 1.233 139 c CA -0.692 55.641 56.329 0.007 0.000 1.440 139 c CB 0.059 42.475 42.510 -0.156 0.000 2.110 139 c HN 0.655 nan 8.230 nan 0.000 0.473 140 F N 6.323 126.286 119.950 0.022 0.000 2.361 140 F HA 0.557 5.183 4.527 0.165 0.000 0.364 140 F C -0.022 175.761 175.800 -0.029 0.000 1.117 140 F CA -1.049 56.977 58.000 0.043 0.000 1.071 140 F CB 1.183 40.278 39.000 0.159 0.000 1.188 140 F HN 0.321 nan 8.300 nan 0.000 0.464 141 L N 4.940 126.245 121.223 0.137 0.000 2.259 141 L HA 0.321 4.760 4.340 0.165 0.000 0.288 141 L C 0.032 177.018 176.870 0.193 0.000 1.051 141 L CA 0.165 55.029 54.840 0.040 0.000 0.824 141 L CB 0.175 42.136 42.059 -0.163 0.000 1.206 141 L HN 0.494 nan 8.230 nan 0.000 0.429 142 N N 3.041 121.850 118.700 0.182 0.000 2.321 142 N HA 0.296 5.135 4.740 0.165 0.000 0.299 142 N C -0.721 174.896 175.510 0.178 0.000 1.048 142 N CA -0.827 52.317 53.050 0.158 0.000 0.836 142 N CB 1.245 39.781 38.487 0.081 0.000 1.269 142 N HN 0.476 nan 8.380 nan 0.000 0.486 143 N N 1.138 119.892 118.700 0.089 0.000 2.641 143 N HA -0.202 4.637 4.740 0.165 0.000 0.267 143 N C -1.318 174.279 175.510 0.145 0.000 1.087 143 N CA 0.826 53.899 53.050 0.038 0.000 0.731 143 N CB -1.339 37.172 38.487 0.040 0.000 0.886 143 N HN 0.401 nan 8.380 nan 0.000 0.547 144 F N -1.529 118.485 119.950 0.107 0.000 2.572 144 F HA 0.890 5.515 4.527 0.163 0.000 0.342 144 F C -0.169 175.819 175.800 0.314 0.000 1.064 144 F CA -1.440 56.633 58.000 0.122 0.000 1.008 144 F CB 1.227 40.154 39.000 -0.123 0.000 1.303 144 F HN 0.074 nan 8.300 nan 0.000 0.492 145 Y N 0.586 121.155 120.300 0.447 0.000 2.393 145 Y HA 0.421 5.070 4.550 0.166 0.000 0.320 145 Y C -3.088 173.055 175.900 0.405 0.000 1.241 145 Y CA -2.263 56.052 58.100 0.358 0.000 1.122 145 Y CB 1.699 40.287 38.460 0.214 0.000 1.322 145 Y HN 0.463 nan 8.280 nan 0.000 0.441 146 P HA 0.248 nan 4.420 nan 0.000 0.289 146 P C -0.275 176.992 177.300 -0.055 0.000 1.299 146 P CA -0.331 62.468 63.100 -0.501 0.000 0.766 146 P CB 0.879 32.369 31.700 -0.351 0.000 1.226 147 K N -0.572 119.615 120.400 -0.355 0.000 2.505 147 K HA 0.004 4.423 4.320 0.165 0.000 0.192 147 K C -0.374 176.236 176.600 0.017 0.000 1.025 147 K CA 0.219 56.405 56.287 -0.168 0.000 1.086 147 K CB -0.464 31.508 32.500 -0.879 0.000 0.840 147 K HN 0.249 nan 8.250 nan 0.000 0.514 148 D N 1.488 121.914 120.400 0.043 0.000 2.416 148 D HA 0.141 4.880 4.640 0.165 0.000 0.240 148 D C -1.044 175.353 176.300 0.163 0.000 1.250 148 D CA 0.327 54.364 54.000 0.061 0.000 0.967 148 D CB 0.139 40.955 40.800 0.025 0.000 1.059 148 D HN 0.243 nan 8.370 nan 0.000 0.512 149 I N 2.321 122.974 120.570 0.138 0.000 2.686 149 I HA 0.363 4.632 4.170 0.165 0.000 0.295 149 I C -1.189 174.975 176.117 0.078 0.000 1.114 149 I CA -0.792 60.517 61.300 0.016 0.000 1.038 149 I CB 1.836 39.579 38.000 -0.428 0.000 1.238 149 I HN -0.003 nan 8.210 nan 0.000 0.420 150 N N 4.662 123.355 118.700 -0.012 0.000 2.410 150 N HA 0.564 5.403 4.740 0.165 0.000 0.287 150 N C -1.806 173.656 175.510 -0.080 0.000 1.044 150 N CA -0.399 52.654 53.050 0.004 0.000 0.881 150 N CB 2.334 40.835 38.487 0.023 0.000 1.405 150 N HN 0.300 nan 8.380 nan 0.000 0.490 151 V N 3.127 122.986 119.914 -0.092 0.000 2.483 151 V HA 0.543 4.762 4.120 0.165 0.000 0.295 151 V C -0.744 175.266 176.094 -0.139 0.000 1.035 151 V CA -0.408 61.780 62.300 -0.187 0.000 0.896 151 V CB 1.427 33.087 31.823 -0.272 0.000 0.986 151 V HN 0.606 nan 8.190 nan 0.000 0.447 152 K N 4.977 125.253 120.400 -0.207 0.000 2.371 152 K HA 0.491 4.910 4.320 0.165 0.000 0.251 152 K C -1.948 174.542 176.600 -0.183 0.000 0.934 152 K CA -0.678 55.550 56.287 -0.099 0.000 0.798 152 K CB 1.714 34.184 32.500 -0.049 0.000 1.204 152 K HN 0.689 nan 8.250 nan 0.000 0.427 153 W N 2.984 124.286 121.300 0.004 0.000 2.573 153 W HA 0.436 5.194 4.660 0.163 0.000 0.326 153 W C -0.449 176.072 176.519 0.003 0.000 1.049 153 W CA -0.668 56.686 57.345 0.015 0.000 1.220 153 W CB 1.721 31.200 29.460 0.032 0.000 1.373 153 W HN 0.171 nan 8.180 nan 0.000 0.507 154 K N 4.979 125.566 120.400 0.311 0.000 2.502 154 K HA 0.473 4.892 4.320 0.165 0.000 0.254 154 K C -1.006 175.645 176.600 0.085 0.000 0.947 154 K CA -0.764 55.604 56.287 0.135 0.000 0.834 154 K CB 1.951 34.481 32.500 0.049 0.000 1.112 154 K HN 0.431 nan 8.250 nan 0.000 0.427 155 I N 2.813 123.377 120.570 -0.011 0.000 2.330 155 I HA 0.074 4.344 4.170 0.165 0.000 0.286 155 I C -0.282 175.720 176.117 -0.191 0.000 1.025 155 I CA -0.256 60.934 61.300 -0.184 0.000 1.197 155 I CB 0.848 38.724 38.000 -0.208 0.000 1.358 155 I HN 0.665 nan 8.210 nan 0.000 0.467 156 D N 4.795 125.064 120.400 -0.220 0.000 3.079 156 D HA -0.198 4.541 4.640 0.165 0.000 0.214 156 D C 1.095 177.354 176.300 -0.069 0.000 1.145 156 D CA 1.884 55.817 54.000 -0.113 0.000 0.958 156 D CB -0.782 40.039 40.800 0.035 0.000 1.117 156 D HN 1.072 nan 8.370 nan 0.000 0.416 157 G N -1.628 107.131 108.800 -0.068 0.000 2.490 157 G HA2 -0.287 3.772 3.960 0.165 0.000 0.214 157 G HA3 -0.287 3.772 3.960 0.165 0.000 0.214 157 G C 0.436 175.321 174.900 -0.026 0.000 1.151 157 G CA 0.286 45.363 45.100 -0.038 0.000 0.684 157 G HN 0.709 nan 8.290 nan 0.000 0.518 158 S N 2.748 118.428 115.700 -0.033 0.000 2.784 158 S HA 0.248 4.818 4.470 0.165 0.000 0.322 158 S C 0.580 175.172 174.600 -0.014 0.000 1.234 158 S CA 0.298 58.482 58.200 -0.027 0.000 1.064 158 S CB 0.421 63.596 63.200 -0.041 0.000 0.787 158 S HN 0.437 nan 8.310 nan 0.000 0.506 159 E N 3.534 123.733 120.200 -0.000 0.000 2.413 159 E HA 0.076 4.525 4.350 0.165 0.000 0.263 159 E C 0.901 177.520 176.600 0.031 0.000 1.015 159 E CA 0.168 56.578 56.400 0.016 0.000 0.916 159 E CB 0.399 30.107 29.700 0.012 0.000 0.947 159 E HN 0.530 nan 8.360 nan 0.000 0.440 160 R N 0.407 120.942 120.500 0.058 0.000 3.569 160 R HA -0.240 4.199 4.340 0.165 0.000 0.584 160 R C 0.109 176.466 176.300 0.095 0.000 0.241 160 R CA 1.051 57.205 56.100 0.090 0.000 1.805 160 R CB -0.300 30.039 30.300 0.065 0.000 0.922 160 R HN 0.566 nan 8.270 nan 0.000 0.601 161 Q N -0.687 119.173 119.800 0.100 0.000 2.878 161 Q HA 0.369 4.808 4.340 0.165 0.000 0.341 161 Q C -0.740 175.286 176.000 0.044 0.000 0.824 161 Q CA -0.392 55.443 55.803 0.053 0.000 0.811 161 Q CB 1.152 29.908 28.738 0.030 0.000 1.364 161 Q HN 0.874 nan 8.270 nan 0.000 0.514 162 N N -1.642 117.066 118.700 0.014 0.000 2.297 162 N HA 0.168 5.007 4.740 0.165 0.000 0.244 162 N C -0.149 175.357 175.510 -0.007 0.000 1.412 162 N CA 0.089 53.148 53.050 0.016 0.000 0.837 162 N CB 0.906 39.402 38.487 0.015 0.000 1.336 162 N HN 0.475 nan 8.380 nan 0.000 0.508 163 G N 0.833 109.609 108.800 -0.040 0.000 4.828 163 G HA2 0.421 4.480 3.960 0.165 0.000 0.294 163 G HA3 0.421 4.480 3.960 0.165 0.000 0.294 163 G C -0.481 174.371 174.900 -0.080 0.000 1.288 163 G CA -0.048 45.016 45.100 -0.061 0.000 0.987 163 G HN 0.059 nan 8.290 nan 0.000 0.587 164 V N 0.924 120.830 119.914 -0.015 0.000 2.472 164 V HA 0.532 4.751 4.120 0.165 0.000 0.290 164 V C -0.557 175.581 176.094 0.073 0.000 1.037 164 V CA -0.746 61.578 62.300 0.040 0.000 0.908 164 V CB 1.808 33.719 31.823 0.147 0.000 0.985 164 V HN 0.192 nan 8.190 nan 0.000 0.454 165 L N 5.521 126.796 121.223 0.087 0.000 2.401 165 L HA 0.487 4.926 4.340 0.165 0.000 0.263 165 L C -0.083 176.857 176.870 0.118 0.000 1.004 165 L CA -0.163 54.735 54.840 0.097 0.000 0.881 165 L CB 1.282 43.383 42.059 0.071 0.000 1.219 165 L HN 0.568 nan 8.230 nan 0.000 0.441 166 N N 1.549 120.327 118.700 0.130 0.000 2.518 166 N HA 0.511 5.350 4.740 0.165 0.000 0.283 166 N C -0.405 175.194 175.510 0.148 0.000 1.119 166 N CA -0.253 52.834 53.050 0.061 0.000 0.983 166 N CB 2.083 40.587 38.487 0.028 0.000 1.139 166 N HN 0.375 nan 8.380 nan 0.000 0.465 167 S N 1.459 117.197 115.700 0.064 0.000 2.649 167 S HA 0.360 4.929 4.470 0.165 0.000 0.274 167 S C -1.543 173.170 174.600 0.189 0.000 1.176 167 S CA -0.814 57.517 58.200 0.217 0.000 0.988 167 S CB 0.539 63.828 63.200 0.149 0.000 1.071 167 S HN 0.450 nan 8.310 nan 0.000 0.478 168 W N 2.908 124.287 121.300 0.132 0.000 2.448 168 W HA 0.369 5.135 4.660 0.176 0.000 0.339 168 W C 0.476 177.069 176.519 0.122 0.000 1.124 168 W CA -0.720 56.727 57.345 0.169 0.000 1.262 168 W CB 1.968 31.555 29.460 0.211 0.000 1.251 168 W HN 0.500 nan 8.180 nan 0.000 0.597 169 T N 1.658 116.400 114.554 0.312 0.000 2.824 169 T HA 0.094 4.543 4.350 0.165 0.000 0.277 169 T C 0.122 174.903 174.700 0.135 0.000 0.975 169 T CA -0.432 61.748 62.100 0.135 0.000 0.966 169 T CB 0.915 69.789 68.868 0.010 0.000 1.054 169 T HN 0.215 nan 8.240 nan 0.000 0.533 170 D N 0.338 120.729 120.400 -0.015 0.000 2.506 170 D HA 0.153 4.893 4.640 0.165 0.000 0.272 170 D C 0.205 176.229 176.300 -0.459 0.000 1.214 170 D CA -0.408 53.508 54.000 -0.140 0.000 1.067 170 D CB 0.705 41.485 40.800 -0.034 0.000 1.117 170 D HN 0.388 nan 8.370 nan 0.000 0.578 171 Q N 1.266 120.706 119.800 -0.600 0.000 2.239 171 Q HA -0.052 4.387 4.340 0.165 0.000 0.286 171 Q C -0.278 175.551 176.000 -0.286 0.000 1.102 171 Q CA 0.414 55.868 55.803 -0.582 0.000 0.936 171 Q CB 0.414 28.964 28.738 -0.312 0.000 1.127 171 Q HN 0.267 nan 8.270 nan 0.000 0.380 172 D N 2.891 123.136 120.400 -0.259 0.000 2.470 172 D HA -0.026 4.713 4.640 0.165 0.000 0.226 172 D C -0.568 175.671 176.300 -0.101 0.000 1.196 172 D CA 0.074 53.983 54.000 -0.151 0.000 0.979 172 D CB 0.394 41.111 40.800 -0.139 0.000 1.059 172 D HN 0.296 nan 8.370 nan 0.000 0.515 173 S N 3.282 118.932 115.700 -0.083 0.000 2.673 173 S HA 0.022 4.591 4.470 0.165 0.000 0.308 173 S C 0.523 175.095 174.600 -0.047 0.000 1.246 173 S CA 0.525 58.692 58.200 -0.055 0.000 1.077 173 S CB 0.202 63.377 63.200 -0.041 0.000 0.814 173 S HN 0.772 nan 8.310 nan 0.000 0.503 174 K N 3.219 123.594 120.400 -0.042 0.000 8.072 174 K HA -0.090 4.329 4.320 0.165 0.000 0.188 174 K C 0.442 177.020 176.600 -0.037 0.000 1.602 174 K CA 0.629 56.895 56.287 -0.035 0.000 0.928 174 K CB -1.399 31.081 32.500 -0.034 0.000 0.360 174 K HN 0.427 nan 8.250 nan 0.000 0.417 175 D N 0.556 120.934 120.400 -0.037 0.000 2.312 175 D HA 0.038 4.777 4.640 0.165 0.000 0.211 175 D C -0.053 176.222 176.300 -0.042 0.000 0.964 175 D CA 1.917 55.899 54.000 -0.030 0.000 0.877 175 D CB 0.234 41.025 40.800 -0.015 0.000 0.924 175 D HN 0.445 nan 8.370 nan 0.000 0.515 176 S N -1.219 114.450 115.700 -0.051 0.000 3.091 176 S HA -0.147 4.422 4.470 0.165 0.000 0.275 176 S C 0.148 174.740 174.600 -0.014 0.000 1.306 176 S CA 1.014 59.181 58.200 -0.056 0.000 1.083 176 S CB -1.765 61.390 63.200 -0.074 0.000 1.313 176 S HN 0.508 nan 8.310 nan 0.000 0.673 177 T N 0.452 114.997 114.554 -0.016 0.000 2.859 177 T HA 0.707 5.156 4.350 0.165 0.000 0.281 177 T C -0.188 174.431 174.700 -0.136 0.000 1.005 177 T CA -0.639 61.490 62.100 0.049 0.000 1.025 177 T CB 0.964 69.852 68.868 0.034 0.000 0.977 177 T HN 0.187 nan 8.240 nan 0.000 0.458 178 Y N 1.121 121.208 120.300 -0.355 0.000 2.326 178 Y HA 0.477 5.124 4.550 0.162 0.000 0.333 178 Y C 1.093 176.450 175.900 -0.905 0.000 1.240 178 Y CA -0.289 57.491 58.100 -0.534 0.000 1.365 178 Y CB 0.865 39.035 38.460 -0.483 0.000 1.289 178 Y HN 0.765 nan 8.280 nan 0.000 0.548 179 S N 3.486 119.029 115.700 -0.262 0.000 2.599 179 S HA 0.754 5.323 4.470 0.165 0.000 0.287 179 S C -1.105 173.532 174.600 0.061 0.000 1.105 179 S CA -0.959 57.195 58.200 -0.076 0.000 0.899 179 S CB 2.265 65.409 63.200 -0.094 0.000 1.100 179 S HN 0.575 nan 8.310 nan 0.000 0.482 180 M N 2.134 121.785 119.600 0.085 0.000 2.414 180 M HA 0.394 4.973 4.480 0.165 0.000 0.287 180 M C -1.950 174.317 176.300 -0.056 0.000 1.181 180 M CA -0.333 54.867 55.300 -0.167 0.000 0.933 180 M CB 2.185 34.443 32.600 -0.570 0.000 1.732 180 M HN 0.740 nan 8.290 nan 0.000 0.486 181 S N 1.992 117.676 115.700 -0.025 0.000 2.774 181 S HA 0.341 4.910 4.470 0.165 0.000 0.297 181 S C -0.524 174.167 174.600 0.150 0.000 1.143 181 S CA -0.605 57.742 58.200 0.246 0.000 1.090 181 S CB 1.383 64.868 63.200 0.475 0.000 1.019 181 S HN 0.595 nan 8.310 nan 0.000 0.482 182 S N 3.218 119.006 115.700 0.148 0.000 2.405 182 S HA 0.360 4.929 4.470 0.165 0.000 0.291 182 S C 0.124 174.963 174.600 0.399 0.000 1.137 182 S CA -0.327 58.029 58.200 0.261 0.000 1.061 182 S CB -0.251 63.087 63.200 0.230 0.000 1.001 182 S HN 0.677 nan 8.310 nan 0.000 0.507 183 T N 5.931 120.618 114.554 0.222 0.000 2.882 183 T HA 0.414 4.863 4.350 0.165 0.000 0.287 183 T C -0.408 174.233 174.700 -0.098 0.000 0.992 183 T CA -0.540 61.602 62.100 0.070 0.000 1.076 183 T CB 0.851 69.728 68.868 0.014 0.000 0.961 183 T HN 0.561 nan 8.240 nan 0.000 0.490 184 L N 3.907 124.916 121.223 -0.357 0.000 2.377 184 L HA 0.406 4.845 4.340 0.165 0.000 0.270 184 L C -0.276 176.371 176.870 -0.372 0.000 0.991 184 L CA -0.689 53.816 54.840 -0.557 0.000 0.851 184 L CB 1.264 42.607 42.059 -1.194 0.000 1.218 184 L HN 0.817 nan 8.230 nan 0.000 0.420 185 T N 2.886 117.296 114.554 -0.241 0.000 2.781 185 T HA 0.534 4.983 4.350 0.165 0.000 0.305 185 T C -0.091 174.523 174.700 -0.143 0.000 1.001 185 T CA -0.772 61.225 62.100 -0.173 0.000 0.950 185 T CB 0.933 69.735 68.868 -0.111 0.000 0.955 185 T HN 0.183 nan 8.240 nan 0.000 0.471 186 L N 2.750 123.888 121.223 -0.142 0.000 2.347 186 L HA 0.672 5.112 4.340 0.165 0.000 0.268 186 L C 1.021 177.869 176.870 -0.037 0.000 1.019 186 L CA -0.922 53.877 54.840 -0.069 0.000 0.806 186 L CB 0.545 42.591 42.059 -0.022 0.000 1.339 186 L HN 0.812 nan 8.230 nan 0.000 0.463 187 T N -2.634 111.928 114.554 0.013 0.000 2.909 187 T HA 0.247 4.696 4.350 0.165 0.000 0.286 187 T C 1.059 175.804 174.700 0.075 0.000 1.002 187 T CA -0.684 61.434 62.100 0.030 0.000 1.074 187 T CB 1.831 70.720 68.868 0.035 0.000 0.984 187 T HN 0.470 nan 8.240 nan 0.000 0.495 188 K N 1.512 121.952 120.400 0.066 0.000 2.032 188 K HA -0.252 4.167 4.320 0.165 0.000 0.218 188 K C 1.357 178.042 176.600 0.143 0.000 1.054 188 K CA 2.518 58.873 56.287 0.113 0.000 0.941 188 K CB -0.764 31.782 32.500 0.076 0.000 0.720 188 K HN 0.750 nan 8.250 nan 0.000 0.449 189 D N 0.263 120.720 120.400 0.094 0.000 2.133 189 D HA -0.187 4.553 4.640 0.165 0.000 0.192 189 D C 1.979 178.345 176.300 0.110 0.000 1.001 189 D CA 1.642 55.690 54.000 0.079 0.000 0.844 189 D CB -0.108 40.724 40.800 0.054 0.000 0.944 189 D HN 0.458 nan 8.370 nan 0.000 0.447 190 E N -1.089 119.195 120.200 0.141 0.000 2.028 190 E HA -0.223 4.226 4.350 0.165 0.000 0.191 190 E C 1.930 178.712 176.600 0.302 0.000 0.988 190 E CA 0.526 57.048 56.400 0.204 0.000 0.799 190 E CB -0.166 29.630 29.700 0.161 0.000 0.755 190 E HN 0.260 nan 8.360 nan 0.000 0.447 191 Y N 1.993 122.380 120.300 0.144 0.000 2.029 191 Y HA -0.301 4.348 4.550 0.166 0.000 0.269 191 Y C 1.607 177.627 175.900 0.199 0.000 1.201 191 Y CA 2.233 60.440 58.100 0.178 0.000 1.115 191 Y CB -0.436 38.063 38.460 0.065 0.000 0.945 191 Y HN 0.108 nan 8.280 nan 0.000 0.497 192 E N -0.102 120.107 120.200 0.015 0.000 2.526 192 E HA -0.116 4.333 4.350 0.165 0.000 0.198 192 E C 1.307 177.839 176.600 -0.114 0.000 1.091 192 E CA 0.598 56.916 56.400 -0.137 0.000 0.880 192 E CB -0.126 29.547 29.700 -0.045 0.000 0.873 192 E HN 0.651 nan 8.360 nan 0.000 0.527 193 R N -1.124 119.331 120.500 -0.076 0.000 2.535 193 R HA 0.241 4.680 4.340 0.165 0.000 0.323 193 R C -0.254 175.707 176.300 -0.565 0.000 0.979 193 R CA -0.216 55.745 56.100 -0.232 0.000 1.120 193 R CB 0.222 30.411 30.300 -0.184 0.000 1.306 193 R HN 0.013 nan 8.270 nan 0.000 0.540 194 H N -0.442 118.591 119.070 -0.062 0.000 2.759 194 H HA 0.329 4.985 4.556 0.166 0.000 0.354 194 H C -0.283 174.917 175.328 -0.214 0.000 1.074 194 H CA -0.836 55.141 56.048 -0.119 0.000 1.226 194 H CB 1.914 31.641 29.762 -0.058 0.000 1.648 194 H HN -0.081 nan 8.280 nan 0.000 0.529 195 N N 0.869 119.449 118.700 -0.200 0.000 2.240 195 N HA -0.046 4.793 4.740 0.165 0.000 0.187 195 N C 0.010 175.281 175.510 -0.399 0.000 1.042 195 N CA 0.761 53.672 53.050 -0.232 0.000 0.861 195 N CB 0.309 38.697 38.487 -0.165 0.000 1.026 195 N HN 0.590 nan 8.380 nan 0.000 0.441 196 S N 0.004 115.405 115.700 -0.498 0.000 2.462 196 S HA 0.485 5.054 4.470 0.165 0.000 0.294 196 S C -1.082 173.077 174.600 -0.736 0.000 1.144 196 S CA -0.666 57.239 58.200 -0.491 0.000 1.088 196 S CB 0.871 63.922 63.200 -0.249 0.000 1.009 196 S HN 0.127 nan 8.310 nan 0.000 0.484 197 Y N 0.922 121.059 120.300 -0.271 0.000 2.328 197 Y HA 0.544 5.193 4.550 0.165 0.000 0.336 197 Y C 0.489 176.445 175.900 0.093 0.000 0.960 197 Y CA -0.608 57.464 58.100 -0.048 0.000 1.134 197 Y CB 2.292 40.727 38.460 -0.041 0.000 1.166 197 Y HN 0.671 nan 8.280 nan 0.000 0.464 198 T N 3.012 117.747 114.554 0.300 0.000 2.848 198 T HA 0.343 4.792 4.350 0.165 0.000 0.285 198 T C -1.260 173.441 174.700 0.000 0.000 0.995 198 T CA -0.500 61.678 62.100 0.130 0.000 0.970 198 T CB 1.067 69.955 68.868 0.033 0.000 0.976 198 T HN 0.734 nan 8.240 nan 0.000 0.441 199 c N 3.823 122.257 118.600 -0.276 0.000 2.322 199 c HA 0.665 5.335 4.570 0.165 0.000 0.324 199 c C -0.307 173.573 174.090 -0.349 0.000 1.284 199 c CA -0.443 55.496 56.329 -0.650 0.000 1.606 199 c CB -0.004 42.096 42.510 -0.684 0.000 2.251 199 c HN 0.898 nan 8.230 nan 0.000 0.502 200 E N 4.205 124.200 120.200 -0.341 0.000 2.580 200 E HA 0.431 4.880 4.350 0.165 0.000 0.248 200 E C -0.787 175.694 176.600 -0.198 0.000 1.018 200 E CA -0.129 56.151 56.400 -0.200 0.000 0.775 200 E CB 1.389 31.010 29.700 -0.132 0.000 1.378 200 E HN 0.871 nan 8.360 nan 0.000 0.401 201 A N 3.333 126.039 122.820 -0.189 0.000 2.347 201 A HA 0.390 4.809 4.320 0.165 0.000 0.287 201 A C 0.076 177.601 177.584 -0.100 0.000 1.199 201 A CA -0.082 51.848 52.037 -0.179 0.000 0.851 201 A CB 0.268 19.144 19.000 -0.207 0.000 1.118 201 A HN 0.408 nan 8.150 nan 0.000 0.525 202 T N 3.385 117.892 114.554 -0.079 0.000 2.753 202 T HA 0.498 4.947 4.350 0.165 0.000 0.297 202 T C -0.551 174.179 174.700 0.050 0.000 0.981 202 T CA 0.187 62.277 62.100 -0.018 0.000 0.956 202 T CB 0.020 68.874 68.868 -0.022 0.000 0.936 202 T HN 0.767 nan 8.240 nan 0.000 0.463 203 H N 1.324 120.349 119.070 -0.074 0.000 2.946 203 H HA 0.492 5.146 4.556 0.164 0.000 0.365 203 H C 0.562 175.877 175.328 -0.023 0.000 1.197 203 H CA -1.069 54.942 56.048 -0.062 0.000 1.131 203 H CB 1.576 31.290 29.762 -0.080 0.000 1.849 203 H HN 0.185 nan 8.280 nan 0.000 0.555 204 K N -0.058 119.966 120.400 -0.625 0.000 2.288 204 K HA -0.013 4.406 4.320 0.165 0.000 0.201 204 K C 1.003 177.446 176.600 -0.262 0.000 1.048 204 K CA 1.460 57.520 56.287 -0.379 0.000 0.956 204 K CB -0.025 32.282 32.500 -0.322 0.000 0.746 204 K HN 0.682 nan 8.250 nan 0.000 0.461 205 T N -1.364 113.018 114.554 -0.287 0.000 3.393 205 T HA 0.239 4.689 4.350 0.165 0.000 0.248 205 T C -0.315 174.383 174.700 -0.004 0.000 0.992 205 T CA -0.439 61.620 62.100 -0.068 0.000 0.929 205 T CB -0.611 68.276 68.868 0.031 0.000 1.065 205 T HN -0.014 nan 8.240 nan 0.000 0.597 206 S N -0.702 114.986 115.700 -0.020 0.000 2.556 206 S HA 0.393 4.962 4.470 0.165 0.000 0.280 206 S C 0.477 175.070 174.600 -0.011 0.000 1.141 206 S CA -0.558 57.642 58.200 0.001 0.000 0.883 206 S CB 1.275 64.489 63.200 0.024 0.000 1.103 206 S HN 0.298 nan 8.310 nan 0.000 0.453 207 T N -1.507 113.041 114.554 -0.009 0.000 3.037 207 T HA 0.226 4.675 4.350 0.165 0.000 0.251 207 T C 0.707 175.402 174.700 -0.009 0.000 1.079 207 T CA 0.447 62.541 62.100 -0.012 0.000 1.067 207 T CB -0.301 68.561 68.868 -0.011 0.000 0.948 207 T HN 0.827 nan 8.240 nan 0.000 0.496 208 S N 2.306 118.002 115.700 -0.006 0.000 2.442 208 S HA 0.614 5.184 4.470 0.165 0.000 0.297 208 S C -2.992 171.604 174.600 -0.008 0.000 1.131 208 S CA -1.584 56.611 58.200 -0.008 0.000 1.092 208 S CB 1.212 64.408 63.200 -0.006 0.000 0.998 208 S HN 0.025 nan 8.310 nan 0.000 0.478 209 P HA 0.214 nan 4.420 nan 0.000 0.269 209 P C -0.646 176.636 177.300 -0.029 0.000 1.209 209 P CA -0.277 62.807 63.100 -0.026 0.000 0.776 209 P CB 0.380 32.057 31.700 -0.038 0.000 0.876 210 I N 3.088 123.635 120.570 -0.039 0.000 2.308 210 I HA 0.103 4.372 4.170 0.165 0.000 0.293 210 I C 0.215 176.287 176.117 -0.074 0.000 1.078 210 I CA -0.589 60.685 61.300 -0.044 0.000 1.292 210 I CB 0.408 38.383 38.000 -0.041 0.000 1.423 210 I HN 0.084 nan 8.210 nan 0.000 0.493 211 V N 3.984 123.862 119.914 -0.061 0.000 2.394 211 V HA 0.593 4.812 4.120 0.165 0.000 0.282 211 V C -0.369 175.688 176.094 -0.062 0.000 1.031 211 V CA -0.647 61.611 62.300 -0.070 0.000 0.881 211 V CB 1.464 33.257 31.823 -0.051 0.000 0.982 211 V HN 0.562 nan 8.190 nan 0.000 0.451 212 K N 3.066 123.418 120.400 -0.080 0.000 2.443 212 K HA 0.845 5.265 4.320 0.165 0.000 0.252 212 K C -0.876 175.712 176.600 -0.019 0.000 0.933 212 K CA -0.131 56.122 56.287 -0.058 0.000 0.792 212 K CB 2.425 34.870 32.500 -0.093 0.000 1.185 212 K HN 1.095 nan 8.250 nan 0.000 0.425 213 S N 1.855 117.580 115.700 0.043 0.000 2.547 213 S HA 0.710 5.280 4.470 0.165 0.000 0.270 213 S C -1.343 173.372 174.600 0.191 0.000 1.150 213 S CA -1.088 57.177 58.200 0.108 0.000 0.850 213 S CB 0.764 63.987 63.200 0.038 0.000 1.118 213 S HN 0.495 nan 8.310 nan 0.000 0.461 214 F N -0.086 119.936 119.950 0.120 0.000 2.664 214 F HA 0.814 5.439 4.527 0.165 0.000 0.329 214 F C -0.990 174.918 175.800 0.179 0.000 1.090 214 F CA -1.103 56.975 58.000 0.129 0.000 0.978 214 F CB 1.331 40.409 39.000 0.130 0.000 1.378 214 F HN 0.581 nan 8.300 nan 0.000 0.495 215 N N 1.207 119.919 118.700 0.020 0.000 2.573 215 N HA 0.256 5.095 4.740 0.165 0.000 0.262 215 N C 0.742 176.324 175.510 0.120 0.000 1.029 215 N CA -0.684 52.326 53.050 -0.067 0.000 0.882 215 N CB 1.267 39.776 38.487 0.035 0.000 1.204 215 N HN 0.770 nan 8.380 nan 0.000 0.519 216 R N 3.088 123.592 120.500 0.008 0.000 2.159 216 R HA -0.231 4.208 4.340 0.165 0.000 0.249 216 R C -0.045 176.378 176.300 0.205 0.000 1.136 216 R CA 1.751 58.040 56.100 0.314 0.000 0.951 216 R CB -0.353 30.027 30.300 0.132 0.000 0.876 216 R HN 0.700 nan 8.270 nan 0.000 0.440 217 N N 0.720 119.463 118.700 0.072 0.000 3.050 217 N HA -0.002 4.837 4.740 0.165 0.000 0.289 217 N C -0.707 174.848 175.510 0.075 0.000 1.209 217 N CA -0.061 53.015 53.050 0.042 0.000 1.154 217 N CB 0.614 39.096 38.487 -0.010 0.000 1.444 217 N HN 0.364 nan 8.380 nan 0.000 0.529 218 E N 0.076 120.349 120.200 0.123 0.000 4.301 218 E HA 0.118 4.567 4.350 0.165 0.000 0.143 218 E C -0.163 176.510 176.600 0.121 0.000 1.353 218 E CA -0.250 56.220 56.400 0.116 0.000 0.778 218 E CB -0.111 29.668 29.700 0.132 0.000 2.379 218 E HN 0.296 nan 8.360 nan 0.000 0.683 219 C N 0.000 119.382 119.300 0.137 0.000 2.653 219 C HA 0.000 4.559 4.460 0.165 0.000 0.325 219 C CA 0.000 59.076 59.018 0.097 0.000 1.963 219 C CB 0.000 27.784 27.740 0.073 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568