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 1h0m_1_A DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDLDR EIDAVAAAAT DATA SEQUENCE IGQIHARISF LRTTXXXXDA AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI 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 0.000 176.245 176.000 0.408 0.000 1.003 2 Q CA 0.000 55.961 55.803 0.263 0.000 1.022 2 Q CB 0.000 28.882 28.738 0.240 0.000 1.108 3 H N 1.683 120.868 119.070 0.191 0.000 2.745 3 H HA 0.029 4.585 4.556 -0.000 0.000 0.373 3 H C 0.578 175.835 175.328 -0.119 0.000 1.226 3 H CA 0.867 56.965 56.048 0.083 0.000 1.435 3 H CB 0.549 30.225 29.762 -0.143 0.000 1.461 3 H HN 0.930 nan 8.280 nan 0.000 0.616 4 W N 3.422 124.052 121.300 -1.118 0.000 2.374 4 W HA -0.111 4.549 4.660 0.000 0.000 0.288 4 W C 1.411 177.792 176.519 -0.230 0.000 1.218 4 W CA 0.075 56.862 57.345 -0.930 0.000 1.245 4 W CB -1.040 27.635 29.460 -1.308 0.000 1.126 4 W HN 0.426 nan 8.180 nan 0.000 0.545 5 L N 1.159 122.241 121.223 -0.236 0.000 2.046 5 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 5 L C 2.459 179.262 176.870 -0.112 0.000 1.077 5 L CA 1.767 56.450 54.840 -0.261 0.000 0.747 5 L CB -0.787 41.005 42.059 -0.445 0.000 0.896 5 L HN -0.113 nan 8.230 nan 0.000 0.432 6 D N -0.014 120.366 120.400 -0.032 0.000 2.149 6 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 6 D C 2.138 178.462 176.300 0.040 0.000 0.972 6 D CA 1.036 55.044 54.000 0.013 0.000 0.835 6 D CB -0.015 40.835 40.800 0.082 0.000 0.966 6 D HN 0.284 nan 8.370 nan 0.000 0.476 7 K N 0.486 120.937 120.400 0.084 0.000 2.057 7 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 7 K C 2.338 178.939 176.600 0.001 0.000 1.049 7 K CA 0.519 56.865 56.287 0.098 0.000 0.931 7 K CB -0.110 32.501 32.500 0.185 0.000 0.714 7 K HN 0.101 nan 8.250 nan 0.000 0.440 8 L N 0.474 121.676 121.223 -0.034 0.000 2.083 8 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 8 L C 2.347 179.121 176.870 -0.160 0.000 1.083 8 L CA 1.246 56.007 54.840 -0.131 0.000 0.752 8 L CB -0.521 41.422 42.059 -0.193 0.000 0.899 8 L HN 0.256 nan 8.230 nan 0.000 0.433 9 T N -0.922 113.555 114.554 -0.129 0.000 2.674 9 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 9 T C 1.385 176.004 174.700 -0.136 0.000 1.039 9 T CA 1.616 63.636 62.100 -0.133 0.000 1.150 9 T CB -0.250 68.554 68.868 -0.105 0.000 0.864 9 T HN 0.303 nan 8.240 nan 0.000 0.427 10 D N 0.833 121.162 120.400 -0.119 0.000 2.133 10 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 10 D C 1.914 178.113 176.300 -0.168 0.000 0.997 10 D CA 0.582 54.484 54.000 -0.163 0.000 0.840 10 D CB -0.442 40.275 40.800 -0.138 0.000 0.947 10 D HN 0.150 nan 8.370 nan 0.000 0.452 11 L N 0.705 121.841 121.223 -0.145 0.000 2.027 11 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 11 L C 1.882 178.641 176.870 -0.185 0.000 1.074 11 L CA 1.622 56.366 54.840 -0.160 0.000 0.745 11 L CB -0.801 41.165 42.059 -0.156 0.000 0.898 11 L HN 0.002 nan 8.230 nan 0.000 0.433 12 A N -0.927 121.775 122.820 -0.198 0.000 2.292 12 A HA 0.123 4.443 4.320 -0.000 0.000 0.209 12 A C 1.829 179.304 177.584 -0.181 0.000 1.209 12 A CA 1.208 53.117 52.037 -0.213 0.000 0.746 12 A CB -1.040 17.825 19.000 -0.225 0.000 0.764 12 A HN 0.546 nan 8.150 nan 0.000 0.492 13 A N -0.471 122.248 122.820 -0.168 0.000 2.538 13 A HA 0.528 4.848 4.320 -0.000 0.000 0.269 13 A C 0.648 178.141 177.584 -0.151 0.000 1.231 13 A CA -0.078 51.872 52.037 -0.145 0.000 0.948 13 A CB -0.334 18.579 19.000 -0.144 0.000 1.110 13 A HN 0.753 nan 8.150 nan 0.000 0.529 14 I N -3.405 117.059 120.570 -0.177 0.000 2.793 14 I HA 0.645 4.815 4.170 -0.000 0.000 0.313 14 I C -0.557 175.402 176.117 -0.264 0.000 0.998 14 I CA -0.912 60.273 61.300 -0.191 0.000 1.140 14 I CB 1.253 39.144 38.000 -0.182 0.000 1.327 14 I HN -0.078 nan 8.210 nan 0.000 0.491 15 E N 2.345 122.347 120.200 -0.331 0.000 2.250 15 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 15 E C -0.021 176.111 176.600 -0.780 0.000 1.018 15 E CA -0.503 55.493 56.400 -0.672 0.000 0.873 15 E CB 1.951 31.204 29.700 -0.746 0.000 1.134 15 E HN 0.957 nan 8.360 nan 0.000 0.403 16 G N 1.221 109.253 108.800 -1.280 0.000 2.610 16 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.171 16 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.171 16 G C -0.130 174.287 174.900 -0.804 0.000 1.281 16 G CA 0.090 44.169 45.100 -1.701 0.000 0.691 16 G HN 0.542 nan 8.290 nan 0.000 0.691 17 D N 0.192 120.262 120.400 -0.550 0.000 2.383 17 D HA 0.214 4.854 4.640 -0.000 0.000 0.248 17 D C 1.126 177.374 176.300 -0.086 0.000 1.170 17 D CA -0.262 53.680 54.000 -0.097 0.000 0.977 17 D CB 1.274 42.170 40.800 0.159 0.000 1.120 17 D HN 0.284 nan 8.370 nan 0.000 0.481 18 E N -0.345 119.840 120.200 -0.026 0.000 2.171 18 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 18 E C 1.397 177.998 176.600 0.002 0.000 0.997 18 E CA 1.504 57.893 56.400 -0.018 0.000 0.810 18 E CB -0.105 29.604 29.700 0.015 0.000 0.738 18 E HN 0.600 nan 8.360 nan 0.000 0.467 19 C N 0.624 119.941 119.300 0.028 0.000 2.436 19 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 19 C C 2.466 177.469 174.990 0.022 0.000 1.241 19 C CA 0.110 59.153 59.018 0.041 0.000 1.721 19 C CB -0.946 26.832 27.740 0.064 0.000 2.043 19 C HN 0.481 nan 8.230 nan 0.000 0.472 20 I N 0.766 121.338 120.570 0.004 0.000 2.091 20 I HA -0.195 3.975 4.170 -0.000 0.000 0.239 20 I C 2.531 178.610 176.117 -0.063 0.000 1.061 20 I CA 1.661 62.943 61.300 -0.030 0.000 1.317 20 I CB -1.675 36.273 38.000 -0.088 0.000 1.031 20 I HN 0.245 nan 8.210 nan 0.000 0.401 21 L N 0.896 122.057 121.223 -0.103 0.000 2.021 21 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 21 L C 2.625 179.445 176.870 -0.082 0.000 1.074 21 L CA 1.931 56.698 54.840 -0.122 0.000 0.760 21 L CB -0.729 41.241 42.059 -0.148 0.000 0.889 21 L HN 0.212 nan 8.230 nan 0.000 0.433 22 K N -1.342 119.050 120.400 -0.014 0.000 2.063 22 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 22 K C 1.955 178.602 176.600 0.078 0.000 1.048 22 K CA 1.899 58.231 56.287 0.076 0.000 0.928 22 K CB -0.674 31.900 32.500 0.122 0.000 0.713 22 K HN 0.415 nan 8.250 nan 0.000 0.442 23 T N 0.546 115.126 114.554 0.043 0.000 2.652 23 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 23 T C 1.990 176.703 174.700 0.022 0.000 1.039 23 T CA 1.793 63.919 62.100 0.044 0.000 1.153 23 T CB -0.676 68.205 68.868 0.023 0.000 0.863 23 T HN 0.487 nan 8.240 nan 0.000 0.428 24 G N 1.020 109.802 108.800 -0.031 0.000 2.422 24 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 24 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 24 G C 1.538 176.399 174.900 -0.064 0.000 1.146 24 G CA 0.552 45.618 45.100 -0.056 0.000 0.769 24 G HN 0.426 nan 8.290 nan 0.000 0.547 25 L N 0.710 121.850 121.223 -0.140 0.000 1.994 25 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 25 L C 3.451 180.268 176.870 -0.087 0.000 1.071 25 L CA 1.218 55.874 54.840 -0.306 0.000 0.745 25 L CB -0.524 41.009 42.059 -0.878 0.000 0.892 25 L HN 0.288 nan 8.230 nan 0.000 0.431 26 A N 0.002 122.914 122.820 0.153 0.000 1.892 26 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 26 A C 1.981 179.693 177.584 0.213 0.000 1.188 26 A CA 2.406 54.637 52.037 0.322 0.000 0.631 26 A CB -0.905 18.261 19.000 0.276 0.000 0.822 26 A HN 0.506 nan 8.150 nan 0.000 0.447 27 D N -0.163 120.321 120.400 0.140 0.000 2.116 27 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 27 D C 1.727 178.141 176.300 0.191 0.000 0.998 27 D CA 1.843 55.924 54.000 0.136 0.000 0.836 27 D CB -0.291 40.546 40.800 0.060 0.000 0.951 27 D HN 0.521 nan 8.370 nan 0.000 0.449 28 I N 0.420 121.087 120.570 0.163 0.000 2.142 28 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 28 I C 2.574 178.944 176.117 0.423 0.000 1.078 28 I CA 1.160 62.626 61.300 0.277 0.000 1.343 28 I CB -0.485 37.617 38.000 0.170 0.000 1.046 28 I HN 0.045 nan 8.210 nan 0.000 0.405 29 A N 0.383 123.381 122.820 0.296 0.000 1.940 29 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 29 A C 1.932 179.777 177.584 0.434 0.000 1.176 29 A CA 2.502 54.740 52.037 0.334 0.000 0.631 29 A CB -0.781 18.405 19.000 0.311 0.000 0.814 29 A HN 0.503 nan 8.150 nan 0.000 0.446 30 D N -1.690 118.911 120.400 0.335 0.000 2.075 30 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 30 D C 1.737 178.187 176.300 0.250 0.000 0.985 30 D CA 1.592 55.742 54.000 0.250 0.000 0.834 30 D CB -0.326 40.594 40.800 0.201 0.000 0.987 30 D HN 0.526 nan 8.370 nan 0.000 0.452 31 H N -1.413 117.754 119.070 0.161 0.000 2.383 31 H HA -0.218 4.338 4.556 -0.000 0.000 0.286 31 H C 1.042 176.280 175.328 -0.150 0.000 1.126 31 H CA 1.965 58.026 56.048 0.022 0.000 1.182 31 H CB -0.314 29.494 29.762 0.075 0.000 1.352 31 H HN 0.233 nan 8.280 nan 0.000 0.480 32 F N -0.718 119.340 119.950 0.179 0.000 2.660 32 F HA 0.290 4.817 4.527 -0.000 0.000 0.297 32 F C 1.376 176.988 175.800 -0.314 0.000 1.132 32 F CA 0.421 58.430 58.000 0.016 0.000 1.372 32 F CB 0.210 39.322 39.000 0.187 0.000 1.003 32 F HN 0.240 nan 8.300 nan 0.000 0.524 33 G N 0.966 109.711 108.800 -0.092 0.000 2.392 33 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.290 33 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.290 33 G C -0.554 174.103 174.900 -0.404 0.000 1.032 33 G CA -0.352 44.614 45.100 -0.223 0.000 1.269 33 G HN 0.293 nan 8.290 nan 0.000 0.511 34 F N -0.708 119.246 119.950 0.005 0.000 2.563 34 F HA 0.494 5.021 4.527 -0.000 0.000 0.316 34 F C 1.653 177.438 175.800 -0.025 0.000 1.076 34 F CA -0.390 57.587 58.000 -0.039 0.000 0.921 34 F CB 1.891 40.853 39.000 -0.063 0.000 1.209 34 F HN 0.046 nan 8.300 nan 0.000 0.462 35 T N 0.916 115.560 114.554 0.151 0.000 2.962 35 T HA 0.279 4.629 4.350 -0.000 0.000 0.270 35 T C 0.575 175.306 174.700 0.052 0.000 1.088 35 T CA 1.203 63.326 62.100 0.038 0.000 1.127 35 T CB -0.242 68.587 68.868 -0.065 0.000 0.883 35 T HN 0.918 nan 8.240 nan 0.000 0.493 36 G N 0.017 108.882 108.800 0.109 0.000 2.337 36 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 36 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 36 G C -1.913 173.096 174.900 0.181 0.000 1.335 36 G CA -0.811 44.365 45.100 0.127 0.000 0.875 36 G HN 0.291 nan 8.290 nan 0.000 0.579 37 Y N -1.936 118.440 120.300 0.126 0.000 2.630 37 Y HA 0.908 5.458 4.550 0.000 0.000 0.337 37 Y C -0.002 175.727 175.900 -0.285 0.000 1.051 37 Y CA -1.411 56.611 58.100 -0.130 0.000 1.121 37 Y CB 2.111 40.406 38.460 -0.274 0.000 1.299 37 Y HN 1.545 nan 8.280 nan 0.000 0.498 38 A N 2.056 124.598 122.820 -0.464 0.000 2.547 38 A HA 0.437 4.757 4.320 -0.000 0.000 0.279 38 A C -2.418 174.923 177.584 -0.405 0.000 1.088 38 A CA -0.530 51.124 52.037 -0.637 0.000 0.796 38 A CB -0.080 18.245 19.000 -1.125 0.000 1.308 38 A HN 0.908 nan 8.150 nan 0.000 0.415 39 Y N 3.987 124.129 120.300 -0.264 0.000 2.353 39 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 39 Y C -1.210 174.693 175.900 0.005 0.000 0.972 39 Y CA -0.756 57.309 58.100 -0.059 0.000 1.157 39 Y CB 0.780 39.348 38.460 0.180 0.000 1.157 39 Y HN 0.556 nan 8.280 nan 0.000 0.495 40 L N 6.875 127.762 121.223 -0.560 0.000 2.341 40 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 40 L C -1.186 175.352 176.870 -0.555 0.000 1.005 40 L CA -1.014 53.542 54.840 -0.473 0.000 0.818 40 L CB 1.419 43.358 42.059 -0.200 0.000 1.259 40 L HN 0.688 nan 8.230 nan 0.000 0.418 41 H N 5.374 124.127 119.070 -0.528 0.000 2.595 41 H HA 0.506 5.062 4.556 0.000 0.000 0.313 41 H C -0.893 174.332 175.328 -0.172 0.000 1.023 41 H CA -0.735 55.148 56.048 -0.275 0.000 1.218 41 H CB 0.778 30.491 29.762 -0.081 0.000 1.403 41 H HN 0.461 nan 8.280 nan 0.000 0.477 42 I N 2.105 122.500 120.570 -0.291 0.000 2.436 42 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 42 I C -1.147 174.690 176.117 -0.466 0.000 1.010 42 I CA -0.894 60.193 61.300 -0.355 0.000 1.098 42 I CB 2.136 40.038 38.000 -0.162 0.000 1.266 42 I HN 0.484 nan 8.210 nan 0.000 0.434 43 Q N 5.660 125.053 119.800 -0.679 0.000 2.506 43 Q HA 0.430 4.770 4.340 -0.000 0.000 0.242 43 Q C -0.479 175.181 176.000 -0.567 0.000 1.060 43 Q CA -0.555 54.609 55.803 -1.066 0.000 0.826 43 Q CB 0.941 28.632 28.738 -1.744 0.000 1.169 43 Q HN 0.955 nan 8.270 nan 0.000 0.521 44 H N 0.680 119.626 119.070 -0.206 0.000 4.642 44 H HA -0.293 4.263 4.556 0.000 0.000 0.072 44 H C 1.168 176.348 175.328 -0.247 0.000 0.606 44 H CA 1.787 57.729 56.048 -0.177 0.000 1.026 44 H CB -0.311 29.311 29.762 -0.234 0.000 0.752 44 H HN 0.455 nan 8.280 nan 0.000 0.823 45 R N 0.089 120.438 120.500 -0.251 0.000 2.676 45 R HA 0.092 4.432 4.340 -0.000 0.000 0.241 45 R C -0.278 175.866 176.300 -0.261 0.000 0.964 45 R CA -0.054 55.897 56.100 -0.250 0.000 1.054 45 R CB 0.824 30.989 30.300 -0.224 0.000 1.603 45 R HN 0.279 nan 8.270 nan 0.000 0.577 46 H N 0.968 119.936 119.070 -0.170 0.000 2.836 46 H HA 0.228 4.784 4.556 -0.000 0.000 0.368 46 H C 0.163 175.326 175.328 -0.275 0.000 1.164 46 H CA 0.513 56.428 56.048 -0.223 0.000 1.425 46 H CB 0.880 30.503 29.762 -0.233 0.000 1.414 46 H HN 0.043 nan 8.280 nan 0.000 0.614 47 I N 1.741 122.210 120.570 -0.167 0.000 2.637 47 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 47 I C -0.424 175.578 176.117 -0.192 0.000 1.222 47 I CA -0.303 60.868 61.300 -0.214 0.000 1.067 47 I CB 1.858 39.738 38.000 -0.200 0.000 1.279 47 I HN 0.407 nan 8.210 nan 0.000 0.441 48 T N 4.689 119.169 114.554 -0.124 0.000 2.909 48 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 48 T C -0.086 174.630 174.700 0.026 0.000 1.005 48 T CA -0.483 61.612 62.100 -0.007 0.000 1.084 48 T CB 1.755 70.694 68.868 0.118 0.000 0.975 48 T HN 0.677 nan 8.240 nan 0.000 0.509 49 A N 1.794 124.677 122.820 0.105 0.000 2.488 49 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 49 A C -1.276 176.420 177.584 0.186 0.000 1.044 49 A CA -0.657 51.452 52.037 0.121 0.000 0.693 49 A CB 1.547 20.644 19.000 0.163 0.000 1.272 49 A HN 0.638 nan 8.150 nan 0.000 0.402 50 V N 1.705 121.781 119.914 0.271 0.000 2.443 50 V HA 0.801 4.921 4.120 -0.000 0.000 0.293 50 V C 0.030 176.246 176.094 0.203 0.000 1.021 50 V CA -0.028 62.438 62.300 0.276 0.000 0.848 50 V CB 1.397 33.433 31.823 0.355 0.000 0.998 50 V HN 1.133 nan 8.190 nan 0.000 0.424 51 T N 2.666 117.200 114.554 -0.034 0.000 2.843 51 T HA 0.355 4.705 4.350 -0.000 0.000 0.302 51 T C 0.382 174.703 174.700 -0.631 0.000 1.232 51 T CA -0.344 61.458 62.100 -0.495 0.000 1.009 51 T CB 2.226 70.767 68.868 -0.545 0.000 1.254 51 T HN 0.622 nan 8.240 nan 0.000 0.504 52 N N -0.086 118.054 118.700 -0.933 0.000 2.482 52 N HA 0.092 4.832 4.740 -0.000 0.000 0.179 52 N C -0.381 175.083 175.510 -0.078 0.000 1.039 52 N CA -0.146 52.611 53.050 -0.488 0.000 0.884 52 N CB 0.139 38.311 38.487 -0.524 0.000 1.113 52 N HN 0.488 nan 8.380 nan 0.000 0.440 53 Y N 2.320 122.454 120.300 -0.278 0.000 3.119 53 Y HA -0.195 4.355 4.550 -0.000 0.000 0.348 53 Y C 1.046 176.909 175.900 -0.061 0.000 1.267 53 Y CA 0.025 58.064 58.100 -0.102 0.000 1.578 53 Y CB -0.547 37.887 38.460 -0.044 0.000 1.198 53 Y HN 0.173 nan 8.280 nan 0.000 0.615 54 H N 5.593 124.698 119.070 0.058 0.000 3.195 54 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 54 H C 1.206 176.509 175.328 -0.041 0.000 0.950 54 H CA 0.381 56.440 56.048 0.017 0.000 1.398 54 H CB 0.640 30.442 29.762 0.067 0.000 1.377 54 H HN 0.633 nan 8.280 nan 0.000 0.572 55 R N 3.627 124.022 120.500 -0.176 0.000 2.153 55 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 55 R C 2.101 178.438 176.300 0.062 0.000 1.158 55 R CA 1.815 57.877 56.100 -0.064 0.000 0.975 55 R CB -0.507 29.733 30.300 -0.100 0.000 0.871 55 R HN 0.684 nan 8.270 nan 0.000 0.450 56 Q N 0.031 120.030 119.800 0.332 0.000 2.020 56 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 56 Q C 1.876 177.840 176.000 -0.060 0.000 0.982 56 Q CA 1.675 57.594 55.803 0.193 0.000 0.838 56 Q CB -0.513 28.409 28.738 0.307 0.000 0.899 56 Q HN 0.544 nan 8.270 nan 0.000 0.423 57 W N 0.756 121.671 121.300 -0.643 0.000 2.350 57 W HA -0.253 4.407 4.660 -0.000 0.000 0.289 57 W C 1.514 177.856 176.519 -0.294 0.000 1.215 57 W CA 1.598 58.513 57.345 -0.717 0.000 1.236 57 W CB 0.104 29.009 29.460 -0.924 0.000 1.130 57 W HN 0.380 nan 8.180 nan 0.000 0.541 58 Q N 0.106 119.722 119.800 -0.308 0.000 2.020 58 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 58 Q C 2.428 178.118 176.000 -0.516 0.000 0.974 58 Q CA 2.057 57.527 55.803 -0.555 0.000 0.829 58 Q CB -0.691 27.783 28.738 -0.440 0.000 0.894 58 Q HN 0.053 nan 8.270 nan 0.000 0.433 59 S N 0.814 116.368 115.700 -0.243 0.000 2.389 59 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 59 S C 2.187 176.726 174.600 -0.102 0.000 1.048 59 S CA 2.091 60.230 58.200 -0.103 0.000 1.117 59 S CB -0.894 62.301 63.200 -0.008 0.000 1.020 59 S HN 0.634 nan 8.310 nan 0.000 0.430 60 T N -0.080 114.418 114.554 -0.094 0.000 2.867 60 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 60 T C 1.612 176.198 174.700 -0.190 0.000 1.057 60 T CA 1.308 63.370 62.100 -0.062 0.000 1.136 60 T CB -0.575 68.387 68.868 0.157 0.000 0.874 60 T HN 0.446 nan 8.240 nan 0.000 0.466 61 Y N 0.365 120.384 120.300 -0.467 0.000 2.151 61 Y HA -0.068 4.482 4.550 0.000 0.000 0.284 61 Y C 1.865 177.687 175.900 -0.130 0.000 1.166 61 Y CA 1.844 59.750 58.100 -0.323 0.000 1.163 61 Y CB -0.436 37.566 38.460 -0.763 0.000 0.974 61 Y HN 0.395 nan 8.280 nan 0.000 0.511 62 F N -0.503 119.393 119.950 -0.090 0.000 2.118 62 F HA -0.147 4.380 4.527 -0.000 0.000 0.293 62 F C 2.057 177.727 175.800 -0.217 0.000 1.102 62 F CA 0.505 58.428 58.000 -0.127 0.000 1.247 62 F CB -0.384 38.585 39.000 -0.052 0.000 1.017 62 F HN -0.053 nan 8.300 nan 0.000 0.475 63 D N 0.351 120.757 120.400 0.011 0.000 2.228 63 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 63 D C 1.400 177.573 176.300 -0.211 0.000 0.988 63 D CA 1.341 55.294 54.000 -0.078 0.000 0.864 63 D CB -0.187 40.582 40.800 -0.052 0.000 0.928 63 D HN 0.216 nan 8.370 nan 0.000 0.469 64 K N -0.100 120.043 120.400 -0.428 0.000 2.373 64 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 64 K C -0.228 175.978 176.600 -0.657 0.000 1.025 64 K CA -0.156 55.742 56.287 -0.648 0.000 1.115 64 K CB 0.706 32.492 32.500 -1.189 0.000 0.858 64 K HN -0.027 nan 8.250 nan 0.000 0.525 65 K N 0.408 120.542 120.400 -0.443 0.000 3.156 65 K HA -0.202 4.118 4.320 -0.000 0.000 0.266 65 K C 0.142 176.492 176.600 -0.417 0.000 0.966 65 K CA 0.312 56.404 56.287 -0.326 0.000 0.719 65 K CB -1.946 30.416 32.500 -0.230 0.000 1.333 65 K HN 0.248 nan 8.250 nan 0.000 0.468 66 F N 0.861 120.441 119.950 -0.617 0.000 2.449 66 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 66 F C 2.238 177.547 175.800 -0.818 0.000 1.092 66 F CA 1.047 58.532 58.000 -0.859 0.000 1.446 66 F CB -0.071 38.197 39.000 -1.221 0.000 1.084 66 F HN 0.375 nan 8.300 nan 0.000 0.567 67 E N 0.571 120.522 120.200 -0.415 0.000 2.267 67 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 67 E C 1.849 178.373 176.600 -0.126 0.000 0.998 67 E CA 1.239 57.573 56.400 -0.111 0.000 0.830 67 E CB -0.500 29.204 29.700 0.007 0.000 0.751 67 E HN 0.310 nan 8.360 nan 0.000 0.491 68 A N 0.351 123.065 122.820 -0.177 0.000 1.997 68 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 68 A C 2.019 179.493 177.584 -0.183 0.000 1.178 68 A CA 0.670 52.616 52.037 -0.151 0.000 0.698 68 A CB -0.245 18.672 19.000 -0.138 0.000 0.842 68 A HN 0.279 nan 8.150 nan 0.000 0.458 69 L N -0.072 120.995 121.223 -0.259 0.000 2.202 69 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 69 L C 0.425 176.967 176.870 -0.546 0.000 1.083 69 L CA 0.783 55.416 54.840 -0.345 0.000 0.790 69 L CB -0.338 41.529 42.059 -0.320 0.000 0.942 69 L HN 0.277 nan 8.230 nan 0.000 0.452 70 D N 0.461 120.458 120.400 -0.672 0.000 2.570 70 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 70 D C -1.651 174.477 176.300 -0.287 0.000 1.171 70 D CA -0.851 52.786 54.000 -0.606 0.000 0.879 70 D CB 1.467 42.183 40.800 -0.139 0.000 1.143 70 D HN 0.168 nan 8.370 nan 0.000 0.511 71 P HA -0.099 nan 4.420 nan 0.000 0.219 71 P C 1.612 178.882 177.300 -0.050 0.000 1.150 71 P CA 0.250 63.278 63.100 -0.121 0.000 0.814 71 P CB 0.354 32.011 31.700 -0.071 0.000 0.787 72 V N -0.325 119.560 119.914 -0.048 0.000 2.295 72 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 72 V C 2.431 178.616 176.094 0.151 0.000 1.049 72 V CA 1.819 64.144 62.300 0.043 0.000 1.024 72 V CB -1.338 30.324 31.823 -0.268 0.000 0.648 72 V HN -0.033 nan 8.190 nan 0.000 0.447 73 V N 0.112 120.066 119.914 0.066 0.000 2.407 73 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 73 V C 2.454 178.580 176.094 0.054 0.000 1.055 73 V CA 2.283 64.631 62.300 0.081 0.000 1.049 73 V CB -0.719 31.143 31.823 0.065 0.000 0.662 73 V HN 0.586 nan 8.190 nan 0.000 0.455 74 K N 0.553 120.952 120.400 -0.002 0.000 2.009 74 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 74 K C 2.411 179.009 176.600 -0.004 0.000 1.049 74 K CA 2.073 58.349 56.287 -0.019 0.000 0.929 74 K CB -0.235 32.232 32.500 -0.055 0.000 0.714 74 K HN 0.316 nan 8.250 nan 0.000 0.440 75 R N 0.128 120.608 120.500 -0.033 0.000 2.096 75 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 75 R C 2.164 178.495 176.300 0.052 0.000 1.127 75 R CA 1.353 57.390 56.100 -0.104 0.000 0.968 75 R CB -0.337 29.715 30.300 -0.413 0.000 0.861 75 R HN 0.330 nan 8.270 nan 0.000 0.440 76 A N 0.877 123.834 122.820 0.228 0.000 1.978 76 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 76 A C 2.120 179.813 177.584 0.181 0.000 1.170 76 A CA 1.414 53.649 52.037 0.330 0.000 0.636 76 A CB -0.392 18.778 19.000 0.283 0.000 0.810 76 A HN 0.360 nan 8.150 nan 0.000 0.448 77 R N -0.181 120.386 120.500 0.110 0.000 2.090 77 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 77 R C 2.405 178.745 176.300 0.066 0.000 1.110 77 R CA 1.459 57.605 56.100 0.077 0.000 0.973 77 R CB -0.256 30.073 30.300 0.048 0.000 0.869 77 R HN 0.675 nan 8.270 nan 0.000 0.440 78 S N -0.101 115.629 115.700 0.050 0.000 2.603 78 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 78 S C 0.644 175.277 174.600 0.055 0.000 0.967 78 S CA -0.096 58.125 58.200 0.036 0.000 0.920 78 S CB 0.193 63.397 63.200 0.006 0.000 0.773 78 S HN 0.146 nan 8.310 nan 0.000 0.529 79 R N -0.271 120.287 120.500 0.096 0.000 2.633 79 R HA 0.276 4.616 4.340 -0.000 0.000 0.256 79 R C -1.997 174.422 176.300 0.198 0.000 1.131 79 R CA -0.409 55.770 56.100 0.131 0.000 0.994 79 R CB 0.769 31.140 30.300 0.119 0.000 1.261 79 R HN -0.071 nan 8.270 nan 0.000 0.446 80 K N 3.007 123.514 120.400 0.180 0.000 2.765 80 K HA 0.243 4.563 4.320 -0.000 0.000 0.246 80 K C -0.928 175.796 176.600 0.206 0.000 1.254 80 K CA -0.204 56.188 56.287 0.174 0.000 1.219 80 K CB 0.012 32.577 32.500 0.109 0.000 1.747 80 K HN 0.335 nan 8.250 nan 0.000 0.372 81 H N 0.552 119.728 119.070 0.177 0.000 2.771 81 H HA 0.277 4.833 4.556 -0.000 0.000 0.361 81 H C -0.672 174.800 175.328 0.240 0.000 1.108 81 H CA -1.006 55.144 56.048 0.169 0.000 1.201 81 H CB 1.190 31.043 29.762 0.151 0.000 1.681 81 H HN 0.297 nan 8.280 nan 0.000 0.534 82 I N 5.717 126.370 120.570 0.139 0.000 2.880 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.296 82 I C -0.833 175.560 176.117 0.461 0.000 1.220 82 I CA 0.559 61.979 61.300 0.200 0.000 1.435 82 I CB -0.290 37.746 38.000 0.061 0.000 1.339 82 I HN 0.462 nan 8.210 nan 0.000 0.583 83 F N 4.102 124.233 119.950 0.302 0.000 2.711 83 F HA 0.732 5.259 4.527 -0.000 0.000 0.313 83 F C -1.073 174.907 175.800 0.299 0.000 1.141 83 F CA -0.802 57.370 58.000 0.286 0.000 0.941 83 F CB 1.091 40.252 39.000 0.269 0.000 1.349 83 F HN 0.436 nan 8.300 nan 0.000 0.464 84 T N -0.372 114.544 114.554 0.603 0.000 2.863 84 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 84 T C -1.342 173.701 174.700 0.572 0.000 1.009 84 T CA -0.550 61.785 62.100 0.391 0.000 0.989 84 T CB 1.808 70.788 68.868 0.186 0.000 1.004 84 T HN 1.048 nan 8.240 nan 0.000 0.455 85 W N 1.121 122.638 121.300 0.362 0.000 2.882 85 W HA 0.644 5.304 4.660 -0.000 0.000 0.345 85 W C 0.254 176.873 176.519 0.167 0.000 1.125 85 W CA -1.082 56.453 57.345 0.317 0.000 1.167 85 W CB 0.966 30.684 29.460 0.430 0.000 1.431 85 W HN 0.828 nan 8.180 nan 0.000 0.543 86 S N -1.110 114.783 115.700 0.321 0.000 2.769 86 S HA 0.336 4.806 4.470 -0.000 0.000 0.258 86 S C 1.482 176.035 174.600 -0.079 0.000 1.080 86 S CA 0.884 59.122 58.200 0.064 0.000 0.943 86 S CB 0.332 63.581 63.200 0.080 0.000 0.893 86 S HN 1.730 nan 8.310 nan 0.000 0.490 87 G N 1.866 110.515 108.800 -0.251 0.000 2.609 87 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.235 87 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.235 87 G C 0.838 175.552 174.900 -0.310 0.000 1.177 87 G CA 0.792 45.324 45.100 -0.946 0.000 0.707 87 G HN 0.540 nan 8.290 nan 0.000 0.513 88 E N -0.654 119.466 120.200 -0.134 0.000 2.022 88 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 88 E C 1.907 178.527 176.600 0.033 0.000 0.973 88 E CA 0.613 56.994 56.400 -0.033 0.000 0.816 88 E CB -0.101 29.589 29.700 -0.017 0.000 0.781 88 E HN 0.588 nan 8.360 nan 0.000 0.456 89 H N 0.882 119.942 119.070 -0.016 0.000 2.518 89 H HA -0.074 4.482 4.556 0.000 0.000 0.292 89 H C 1.362 176.716 175.328 0.044 0.000 1.068 89 H CA 1.557 57.615 56.048 0.017 0.000 1.275 89 H CB 0.235 30.011 29.762 0.023 0.000 1.375 89 H HN 0.193 nan 8.280 nan 0.000 0.563 90 E N -0.544 119.683 120.200 0.045 0.000 2.364 90 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 90 E C 2.097 178.737 176.600 0.067 0.000 0.990 90 E CA -0.113 56.325 56.400 0.063 0.000 0.886 90 E CB 0.161 29.981 29.700 0.200 0.000 0.866 90 E HN 0.392 nan 8.360 nan 0.000 0.493 91 R N 1.463 121.998 120.500 0.059 0.000 2.119 91 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 91 R C -0.738 175.592 176.300 0.050 0.000 1.146 91 R CA 1.745 57.894 56.100 0.083 0.000 0.962 91 R CB -0.795 29.540 30.300 0.057 0.000 0.863 91 R HN 0.074 nan 8.270 nan 0.000 0.442 92 P HA -0.087 nan 4.420 nan 0.000 0.216 92 P C 0.564 177.866 177.300 0.002 0.000 1.150 92 P CA 1.132 64.225 63.100 -0.010 0.000 0.837 92 P CB -0.070 31.596 31.700 -0.056 0.000 0.786 93 T N -0.469 114.087 114.554 0.004 0.000 2.667 93 T HA 0.226 4.576 4.350 -0.000 0.000 0.305 93 T C 0.279 175.001 174.700 0.037 0.000 1.022 93 T CA -0.671 61.439 62.100 0.016 0.000 0.995 93 T CB -0.325 68.552 68.868 0.014 0.000 1.026 93 T HN -0.102 nan 8.240 nan 0.000 0.527 94 L N 1.021 122.263 121.223 0.032 0.000 2.628 94 L HA 0.378 4.718 4.340 -0.000 0.000 0.292 94 L C -0.122 176.780 176.870 0.053 0.000 1.250 94 L CA 0.201 55.062 54.840 0.034 0.000 0.892 94 L CB -0.330 41.742 42.059 0.021 0.000 1.138 94 L HN 0.452 nan 8.230 nan 0.000 0.502 95 S N 1.497 117.228 115.700 0.052 0.000 2.779 95 S HA 0.201 4.671 4.470 -0.000 0.000 0.311 95 S C -0.126 174.514 174.600 0.067 0.000 0.807 95 S CA -0.493 57.748 58.200 0.069 0.000 0.761 95 S CB 0.991 64.259 63.200 0.113 0.000 0.974 95 S HN 0.920 nan 8.310 nan 0.000 0.518 96 K N 0.845 121.282 120.400 0.061 0.000 2.770 96 K HA 0.235 4.555 4.320 -0.000 0.000 0.195 96 K C -0.056 176.590 176.600 0.076 0.000 1.515 96 K CA -0.086 56.238 56.287 0.062 0.000 1.199 96 K CB 0.296 32.821 32.500 0.041 0.000 1.681 96 K HN 0.455 nan 8.250 nan 0.000 0.586 97 D N 0.789 121.232 120.400 0.072 0.000 2.423 97 D HA 0.031 4.671 4.640 -0.000 0.000 0.212 97 D C 1.011 177.385 176.300 0.124 0.000 1.060 97 D CA 0.460 54.520 54.000 0.100 0.000 0.872 97 D CB 0.736 41.581 40.800 0.075 0.000 1.012 97 D HN 0.260 nan 8.370 nan 0.000 0.503 98 E N 1.044 121.288 120.200 0.074 0.000 2.016 98 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 98 E C 2.108 178.803 176.600 0.159 0.000 0.985 98 E CA 0.387 56.818 56.400 0.053 0.000 0.802 98 E CB 0.140 29.842 29.700 0.004 0.000 0.762 98 E HN -0.056 nan 8.360 nan 0.000 0.448 99 R N 1.244 121.845 120.500 0.167 0.000 2.119 99 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 99 R C 2.028 178.452 176.300 0.207 0.000 1.146 99 R CA 1.866 58.093 56.100 0.211 0.000 0.962 99 R CB -0.567 29.819 30.300 0.144 0.000 0.863 99 R HN 0.202 nan 8.270 nan 0.000 0.442 100 A N 0.057 122.984 122.820 0.178 0.000 1.929 100 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 100 A C 2.050 179.766 177.584 0.219 0.000 1.176 100 A CA 1.053 53.195 52.037 0.175 0.000 0.628 100 A CB -0.718 18.378 19.000 0.161 0.000 0.816 100 A HN 0.459 nan 8.150 nan 0.000 0.444 101 F N -0.153 119.833 119.950 0.060 0.000 2.026 101 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 101 F C 2.088 177.918 175.800 0.050 0.000 1.133 101 F CA 1.904 59.881 58.000 -0.038 0.000 1.188 101 F CB -0.852 38.016 39.000 -0.219 0.000 0.968 101 F HN 0.283 nan 8.300 nan 0.000 0.476 102 Y N 1.452 121.656 120.300 -0.160 0.000 2.139 102 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 102 Y C 2.384 178.146 175.900 -0.231 0.000 1.179 102 Y CA 1.859 59.798 58.100 -0.269 0.000 1.161 102 Y CB -1.368 37.097 38.460 0.009 0.000 0.970 102 Y HN 0.207 nan 8.280 nan 0.000 0.511 103 D N -1.803 118.649 120.400 0.087 0.000 2.087 103 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 103 D C 2.222 178.530 176.300 0.013 0.000 0.993 103 D CA 1.848 55.871 54.000 0.039 0.000 0.828 103 D CB -0.598 40.245 40.800 0.072 0.000 0.968 103 D HN 0.295 nan 8.370 nan 0.000 0.448 104 H N 0.639 119.669 119.070 -0.067 0.000 2.352 104 H HA -0.022 4.534 4.556 0.000 0.000 0.299 104 H C 1.837 177.005 175.328 -0.267 0.000 1.097 104 H CA 1.814 57.855 56.048 -0.012 0.000 1.311 104 H CB -0.590 29.307 29.762 0.226 0.000 1.377 104 H HN 0.085 nan 8.280 nan 0.000 0.504 105 A N -0.389 122.037 122.820 -0.658 0.000 1.883 105 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 105 A C 2.792 179.996 177.584 -0.632 0.000 1.186 105 A CA 2.190 53.429 52.037 -1.330 0.000 0.624 105 A CB -1.358 17.003 19.000 -1.065 0.000 0.822 105 A HN 0.532 nan 8.150 nan 0.000 0.444 106 S N 0.188 115.684 115.700 -0.341 0.000 2.400 106 S HA -0.257 4.213 4.470 -0.000 0.000 0.234 106 S C 1.242 175.676 174.600 -0.277 0.000 1.049 106 S CA 1.997 60.057 58.200 -0.234 0.000 1.039 106 S CB -0.754 62.358 63.200 -0.146 0.000 0.856 106 S HN 0.569 nan 8.310 nan 0.000 0.465 107 D N -0.104 120.095 120.400 -0.335 0.000 2.403 107 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 107 D C 0.059 175.768 176.300 -0.984 0.000 0.995 107 D CA 0.666 54.315 54.000 -0.585 0.000 0.928 107 D CB -0.233 40.200 40.800 -0.613 0.000 0.887 107 D HN 0.554 nan 8.370 nan 0.000 0.529 108 F N -1.520 118.216 119.950 -0.356 0.000 2.815 108 F HA 0.330 4.857 4.527 -0.000 0.000 0.335 108 F C 1.589 177.206 175.800 -0.305 0.000 1.179 108 F CA -0.480 57.320 58.000 -0.334 0.000 1.204 108 F CB 0.741 39.493 39.000 -0.413 0.000 1.050 108 F HN -0.069 nan 8.300 nan 0.000 0.510 109 G N 1.153 109.856 108.800 -0.162 0.000 2.168 109 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 109 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 109 G C 0.238 175.031 174.900 -0.179 0.000 0.977 109 G CA 0.102 45.114 45.100 -0.147 0.000 0.659 109 G HN 0.401 nan 8.290 nan 0.000 0.533 110 I N 0.514 120.938 120.570 -0.242 0.000 2.257 110 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 110 I C 1.493 177.576 176.117 -0.057 0.000 1.137 110 I CA -0.413 60.764 61.300 -0.204 0.000 1.255 110 I CB 0.600 38.359 38.000 -0.403 0.000 1.485 110 I HN 0.072 nan 8.210 nan 0.000 0.534 111 R N 1.848 122.307 120.500 -0.068 0.000 2.167 111 R HA 0.171 4.511 4.340 -0.000 0.000 0.201 111 R C 0.517 176.753 176.300 -0.107 0.000 1.024 111 R CA 0.379 56.439 56.100 -0.067 0.000 1.053 111 R CB 0.494 30.724 30.300 -0.117 0.000 0.987 111 R HN 0.638 nan 8.270 nan 0.000 0.493 112 S N -1.501 113.971 115.700 -0.380 0.000 2.671 112 S HA 0.862 5.332 4.470 -0.000 0.000 0.277 112 S C -0.393 173.364 174.600 -1.405 0.000 1.165 112 S CA -0.415 57.261 58.200 -0.872 0.000 0.822 112 S CB 2.422 65.360 63.200 -0.436 0.000 1.150 112 S HN 0.246 nan 8.310 nan 0.000 0.479 113 G N -0.456 107.297 108.800 -1.746 0.000 2.349 113 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 113 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 113 G C -2.152 172.361 174.900 -0.645 0.000 1.380 113 G CA -0.829 43.635 45.100 -1.060 0.000 0.811 113 G HN 0.864 nan 8.290 nan 0.000 0.519 114 I N 0.771 121.235 120.570 -0.177 0.000 2.406 114 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 114 I C -0.426 175.737 176.117 0.078 0.000 0.999 114 I CA -0.585 60.724 61.300 0.015 0.000 1.124 114 I CB 2.442 40.546 38.000 0.174 0.000 1.289 114 I HN 0.316 nan 8.210 nan 0.000 0.441 115 T N 6.967 121.471 114.554 -0.085 0.000 2.812 115 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 115 T C -0.245 174.314 174.700 -0.236 0.000 0.990 115 T CA -0.313 61.677 62.100 -0.185 0.000 0.960 115 T CB 1.367 70.005 68.868 -0.383 0.000 0.948 115 T HN 0.284 nan 8.240 nan 0.000 0.438 116 I N 6.249 126.840 120.570 0.036 0.000 2.428 116 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 116 I C -2.161 174.027 176.117 0.118 0.000 1.040 116 I CA -2.274 59.077 61.300 0.086 0.000 1.171 116 I CB 1.639 39.732 38.000 0.154 0.000 1.312 116 I HN 0.296 nan 8.210 nan 0.000 0.470 117 P HA 0.350 nan 4.420 nan 0.000 0.286 117 P C -0.890 176.473 177.300 0.105 0.000 1.269 117 P CA -0.266 62.917 63.100 0.139 0.000 0.787 117 P CB 2.078 33.901 31.700 0.205 0.000 0.920 118 I N 2.724 123.342 120.570 0.081 0.000 2.569 118 I HA 0.325 4.495 4.170 -0.000 0.000 0.296 118 I C 0.570 176.695 176.117 0.014 0.000 1.028 118 I CA -1.378 59.944 61.300 0.035 0.000 1.082 118 I CB 2.040 40.047 38.000 0.012 0.000 1.264 118 I HN 0.357 nan 8.210 nan 0.000 0.429 119 K N 3.623 124.027 120.400 0.007 0.000 2.284 119 K HA 0.286 4.606 4.320 -0.000 0.000 0.287 119 K C 0.084 176.662 176.600 -0.036 0.000 1.081 119 K CA 0.041 56.331 56.287 0.006 0.000 0.910 119 K CB 0.623 33.130 32.500 0.013 0.000 1.088 119 K HN 0.712 nan 8.250 nan 0.000 0.478 120 T N 1.890 116.422 114.554 -0.037 0.000 2.888 120 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 120 T C -0.385 174.321 174.700 0.010 0.000 1.013 120 T CA -0.459 61.586 62.100 -0.091 0.000 0.938 120 T CB 0.764 69.507 68.868 -0.207 0.000 1.298 120 T HN 0.709 nan 8.240 nan 0.000 0.580 121 A N 1.457 124.318 122.820 0.068 0.000 2.425 121 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 121 A C 0.696 178.282 177.584 0.003 0.000 1.077 121 A CA -0.235 51.845 52.037 0.071 0.000 0.781 121 A CB -0.398 18.682 19.000 0.133 0.000 1.020 121 A HN 0.963 nan 8.150 nan 0.000 0.494 122 N N -0.088 118.539 118.700 -0.123 0.000 2.735 122 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 122 N C 0.888 175.950 175.510 -0.747 0.000 1.083 122 N CA 2.194 55.029 53.050 -0.359 0.000 0.703 122 N CB -1.510 36.788 38.487 -0.314 0.000 1.005 122 N HN 2.104 nan 8.380 nan 0.000 0.550 123 G N -2.217 106.332 108.800 -0.419 0.000 2.168 123 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 123 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 123 G C 0.209 174.925 174.900 -0.307 0.000 0.977 123 G CA 0.718 45.601 45.100 -0.361 0.000 0.659 123 G HN 0.396 nan 8.290 nan 0.000 0.533 132 S N 0.550 116.260 115.700 0.017 0.000 2.472 132 S HA 0.520 4.990 4.470 -0.000 0.000 0.303 132 S C 0.568 175.098 174.600 -0.117 0.000 1.099 132 S CA 0.167 58.360 58.200 -0.011 0.000 1.077 132 S CB 0.976 64.136 63.200 -0.065 0.000 1.031 132 S HN 0.900 nan 8.310 nan 0.000 0.487 133 D N 3.228 123.564 120.400 -0.106 0.000 2.349 133 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 133 D C 0.096 176.326 176.300 -0.117 0.000 1.029 133 D CA 0.356 54.287 54.000 -0.115 0.000 0.879 133 D CB -0.004 40.736 40.800 -0.100 0.000 0.906 133 D HN 0.357 nan 8.370 nan 0.000 0.528 134 K N 1.221 121.546 120.400 -0.125 0.000 2.126 134 K HA 0.167 4.487 4.320 -0.000 0.000 0.257 134 K C -1.484 175.047 176.600 -0.115 0.000 1.007 134 K CA -1.709 54.510 56.287 -0.113 0.000 0.928 134 K CB 1.157 33.588 32.500 -0.115 0.000 1.013 134 K HN -0.132 nan 8.250 nan 0.000 0.473 135 P HA -0.175 nan 4.420 nan 0.000 0.215 135 P C 0.501 177.748 177.300 -0.089 0.000 1.157 135 P CA 1.553 64.605 63.100 -0.081 0.000 0.874 135 P CB 0.062 31.730 31.700 -0.055 0.000 0.790 136 V N -4.508 115.353 119.914 -0.089 0.000 3.103 136 V HA 0.594 4.714 4.120 -0.000 0.000 0.311 136 V C -0.772 175.263 176.094 -0.098 0.000 1.322 136 V CA -1.470 60.774 62.300 -0.094 0.000 1.063 136 V CB 2.015 33.793 31.823 -0.076 0.000 1.090 136 V HN -0.218 nan 8.190 nan 0.000 0.462 137 I N 1.825 122.346 120.570 -0.082 0.000 2.411 137 I HA 0.482 4.652 4.170 -0.000 0.000 0.284 137 I C -1.358 174.750 176.117 -0.015 0.000 1.012 137 I CA -0.076 61.196 61.300 -0.046 0.000 1.119 137 I CB 1.497 39.480 38.000 -0.028 0.000 1.261 137 I HN 0.728 nan 8.210 nan 0.000 0.448 138 D N 8.098 128.492 120.400 -0.010 0.000 2.256 138 D HA 0.547 5.187 4.640 -0.000 0.000 0.240 138 D C -1.107 175.214 176.300 0.035 0.000 1.062 138 D CA -0.216 53.786 54.000 0.003 0.000 0.832 138 D CB 1.736 42.529 40.800 -0.012 0.000 1.135 138 D HN 0.352 nan 8.370 nan 0.000 0.484 139 L N 3.225 124.481 121.223 0.055 0.000 2.365 139 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 139 L C 1.091 177.999 176.870 0.064 0.000 1.000 139 L CA -0.863 54.027 54.840 0.083 0.000 0.819 139 L CB 2.006 44.139 42.059 0.123 0.000 1.284 139 L HN 0.315 nan 8.230 nan 0.000 0.418 140 D N 1.171 121.610 120.400 0.066 0.000 2.104 140 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 140 D C 0.431 176.759 176.300 0.047 0.000 0.994 140 D CA 1.716 55.745 54.000 0.050 0.000 0.830 140 D CB 0.406 41.237 40.800 0.052 0.000 0.959 140 D HN 0.372 nan 8.370 nan 0.000 0.452 141 R N -0.156 120.378 120.500 0.057 0.000 2.750 141 R HA 0.339 4.679 4.340 -0.000 0.000 0.281 141 R C -0.722 175.606 176.300 0.047 0.000 0.972 141 R CA -0.736 55.388 56.100 0.041 0.000 0.912 141 R CB 1.920 32.236 30.300 0.026 0.000 1.187 141 R HN 0.103 nan 8.270 nan 0.000 0.464 142 E N 2.968 123.191 120.200 0.037 0.000 2.354 142 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 142 E C -0.382 176.221 176.600 0.006 0.000 1.036 142 E CA -0.419 56.009 56.400 0.047 0.000 0.876 142 E CB 0.878 30.612 29.700 0.056 0.000 1.009 142 E HN 0.352 nan 8.360 nan 0.000 0.416 143 I N 2.022 122.593 120.570 0.001 0.000 2.529 143 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 143 I C 0.431 176.494 176.117 -0.089 0.000 1.082 143 I CA -0.427 60.809 61.300 -0.106 0.000 1.406 143 I CB 0.459 38.389 38.000 -0.116 0.000 1.405 143 I HN 0.621 nan 8.210 nan 0.000 0.548 144 D N 5.201 125.515 120.400 -0.144 0.000 2.412 144 D HA 0.102 4.742 4.640 -0.000 0.000 0.257 144 D C 0.934 177.161 176.300 -0.123 0.000 1.217 144 D CA 0.173 54.109 54.000 -0.108 0.000 0.897 144 D CB 1.392 42.120 40.800 -0.122 0.000 1.132 144 D HN 0.628 nan 8.370 nan 0.000 0.493 145 A N 3.661 126.417 122.820 -0.108 0.000 1.917 145 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 145 A C 2.304 179.772 177.584 -0.194 0.000 1.182 145 A CA 1.567 53.466 52.037 -0.231 0.000 0.633 145 A CB -0.568 18.174 19.000 -0.430 0.000 0.819 145 A HN 0.532 nan 8.150 nan 0.000 0.448 146 V N -0.423 119.414 119.914 -0.129 0.000 2.427 146 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 146 V C 3.013 179.044 176.094 -0.103 0.000 1.051 146 V CA 1.852 64.093 62.300 -0.098 0.000 1.048 146 V CB -1.123 30.662 31.823 -0.063 0.000 0.666 146 V HN 0.640 nan 8.190 nan 0.000 0.456 147 A N 0.038 122.785 122.820 -0.121 0.000 1.873 147 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 147 A C 2.466 179.957 177.584 -0.156 0.000 1.186 147 A CA 1.929 53.882 52.037 -0.139 0.000 0.616 147 A CB -0.870 18.026 19.000 -0.173 0.000 0.823 147 A HN 0.544 nan 8.150 nan 0.000 0.442 148 A N 0.146 122.863 122.820 -0.172 0.000 1.873 148 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 148 A C 2.559 180.081 177.584 -0.104 0.000 1.193 148 A CA 2.770 54.715 52.037 -0.154 0.000 0.629 148 A CB -1.294 17.633 19.000 -0.122 0.000 0.826 148 A HN 1.202 nan 8.150 nan 0.000 0.447 149 A N -0.270 122.493 122.820 -0.095 0.000 1.873 149 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 149 A C 2.575 180.123 177.584 -0.060 0.000 1.193 149 A CA 2.813 54.812 52.037 -0.063 0.000 0.629 149 A CB -1.272 17.688 19.000 -0.066 0.000 0.826 149 A HN 1.304 nan 8.150 nan 0.000 0.447 150 A N -0.668 122.108 122.820 -0.072 0.000 1.940 150 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 150 A C 2.442 179.976 177.584 -0.083 0.000 1.176 150 A CA 2.766 54.763 52.037 -0.068 0.000 0.631 150 A CB -1.344 17.614 19.000 -0.070 0.000 0.814 150 A HN 0.844 nan 8.150 nan 0.000 0.446 151 T N -2.543 111.945 114.554 -0.110 0.000 2.851 151 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 151 T C 1.714 176.323 174.700 -0.150 0.000 1.043 151 T CA 1.067 63.084 62.100 -0.139 0.000 1.140 151 T CB -0.299 68.467 68.868 -0.170 0.000 0.872 151 T HN 0.148 nan 8.240 nan 0.000 0.446 152 I N 2.592 123.091 120.570 -0.119 0.000 2.361 152 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 152 I C 2.864 178.968 176.117 -0.022 0.000 1.133 152 I CA 1.060 62.309 61.300 -0.085 0.000 1.413 152 I CB -1.832 36.178 38.000 0.016 0.000 1.073 152 I HN 0.473 nan 8.210 nan 0.000 0.424 153 G N 0.163 108.950 108.800 -0.022 0.000 2.418 153 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 153 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 153 G C 1.560 176.445 174.900 -0.025 0.000 1.158 153 G CA 0.292 45.397 45.100 0.008 0.000 0.771 153 G HN 0.427 nan 8.290 nan 0.000 0.545 154 Q N -0.451 119.298 119.800 -0.085 0.000 2.119 154 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 154 Q C 2.554 178.424 176.000 -0.217 0.000 0.972 154 Q CA 0.561 56.282 55.803 -0.135 0.000 0.847 154 Q CB -0.084 28.576 28.738 -0.130 0.000 0.903 154 Q HN 0.356 nan 8.270 nan 0.000 0.433 155 I N 0.258 120.693 120.570 -0.225 0.000 2.202 155 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 155 I C 2.391 178.286 176.117 -0.370 0.000 1.091 155 I CA 1.703 62.813 61.300 -0.317 0.000 1.368 155 I CB -1.067 36.702 38.000 -0.384 0.000 1.058 155 I HN 0.309 nan 8.210 nan 0.000 0.410 156 H N 1.665 120.573 119.070 -0.271 0.000 2.289 156 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 156 H C 2.149 177.267 175.328 -0.350 0.000 1.091 156 H CA 2.452 58.372 56.048 -0.212 0.000 1.274 156 H CB -0.073 29.690 29.762 0.001 0.000 1.364 156 H HN 0.253 nan 8.280 nan 0.000 0.490 157 A N 0.651 123.130 122.820 -0.569 0.000 1.865 157 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 157 A C 2.470 179.234 177.584 -1.366 0.000 1.191 157 A CA 2.040 53.560 52.037 -0.862 0.000 0.623 157 A CB -0.798 17.908 19.000 -0.491 0.000 0.826 157 A HN 0.478 nan 8.150 nan 0.000 0.444 158 R N 0.261 120.229 120.500 -0.886 0.000 2.096 158 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 158 R C 1.796 177.737 176.300 -0.599 0.000 1.139 158 R CA 2.104 57.783 56.100 -0.702 0.000 0.952 158 R CB -0.866 29.188 30.300 -0.409 0.000 0.854 158 R HN 0.577 nan 8.270 nan 0.000 0.436 159 I N 0.442 120.659 120.570 -0.588 0.000 2.226 159 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 159 I C 2.327 178.226 176.117 -0.363 0.000 1.100 159 I CA 1.681 62.703 61.300 -0.464 0.000 1.374 159 I CB -0.471 37.147 38.000 -0.636 0.000 1.057 159 I HN 0.391 nan 8.210 nan 0.000 0.413 160 S N 1.108 116.501 115.700 -0.512 0.000 2.382 160 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 160 S C 2.015 176.604 174.600 -0.017 0.000 1.027 160 S CA 1.057 59.082 58.200 -0.292 0.000 0.991 160 S CB -1.092 61.865 63.200 -0.404 0.000 0.823 160 S HN 0.486 nan 8.310 nan 0.000 0.469 161 F N 1.433 121.290 119.950 -0.156 0.000 2.408 161 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 161 F C 2.164 177.912 175.800 -0.087 0.000 1.090 161 F CA 0.105 58.041 58.000 -0.107 0.000 1.427 161 F CB -0.426 38.505 39.000 -0.114 0.000 1.070 161 F HN 0.207 nan 8.300 nan 0.000 0.549 162 L N 0.623 121.881 121.223 0.059 0.000 2.012 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 162 L C 2.102 179.000 176.870 0.046 0.000 1.073 162 L CA 1.402 56.253 54.840 0.018 0.000 0.748 162 L CB -0.422 41.620 42.059 -0.028 0.000 0.891 162 L HN 0.170 nan 8.230 nan 0.000 0.431 163 R N -1.328 119.203 120.500 0.051 0.000 3.039 163 R HA 0.253 4.593 4.340 -0.000 0.000 0.336 163 R C -0.154 176.185 176.300 0.065 0.000 1.258 163 R CA 0.109 56.242 56.100 0.054 0.000 1.125 163 R CB 0.510 30.840 30.300 0.051 0.000 1.427 163 R HN 0.093 nan 8.270 nan 0.000 0.588 164 T N -1.058 113.540 114.554 0.073 0.000 3.601 164 T HA 0.115 4.465 4.350 -0.000 0.000 0.242 164 T C 0.249 174.960 174.700 0.019 0.000 0.958 164 T CA 0.536 62.672 62.100 0.060 0.000 1.120 164 T CB 0.498 69.431 68.868 0.108 0.000 1.154 164 T HN 0.285 nan 8.240 nan 0.000 0.375 171 A N -0.165 122.265 122.820 -0.649 0.000 2.370 171 A HA 0.549 4.869 4.320 -0.000 0.000 0.238 171 A C 0.989 178.036 177.584 -0.896 0.000 1.289 171 A CA 0.680 52.071 52.037 -1.076 0.000 0.885 171 A CB -0.562 18.116 19.000 -0.538 0.000 0.961 171 A HN 0.464 nan 8.150 nan 0.000 0.499 172 A N -0.308 122.181 122.820 -0.551 0.000 2.324 172 A HA 0.288 4.608 4.320 -0.000 0.000 0.240 172 A C 0.080 177.644 177.584 -0.035 0.000 1.347 172 A CA -0.771 51.128 52.037 -0.230 0.000 1.036 172 A CB -1.212 17.713 19.000 -0.125 0.000 0.917 172 A HN 0.647 nan 8.150 nan 0.000 0.519 173 W N -0.133 121.187 121.300 0.034 0.000 2.626 173 W HA 0.095 4.755 4.660 -0.000 0.000 0.331 173 W C 0.218 176.759 176.519 0.037 0.000 1.076 173 W CA -0.607 56.756 57.345 0.030 0.000 1.239 173 W CB 0.084 29.549 29.460 0.008 0.000 1.129 173 W HN 0.259 nan 8.180 nan 0.000 0.557 174 L N 3.855 125.269 121.223 0.319 0.000 2.417 174 L HA 0.104 4.444 4.340 -0.000 0.000 0.268 174 L C 0.545 177.488 176.870 0.123 0.000 1.158 174 L CA -0.799 54.157 54.840 0.192 0.000 0.819 174 L CB 0.092 42.247 42.059 0.160 0.000 1.112 174 L HN 0.430 nan 8.230 nan 0.000 0.458 175 D N 2.204 122.645 120.400 0.069 0.000 2.362 175 D HA 0.092 4.732 4.640 -0.000 0.000 0.242 175 D C -1.723 174.551 176.300 -0.042 0.000 1.132 175 D CA -1.536 52.476 54.000 0.020 0.000 0.907 175 D CB 0.236 41.041 40.800 0.009 0.000 1.195 175 D HN 0.239 nan 8.370 nan 0.000 0.429 176 P HA -0.334 nan 4.420 nan 0.000 0.222 176 P C 0.852 178.029 177.300 -0.204 0.000 1.155 176 P CA 1.859 64.887 63.100 -0.120 0.000 0.890 176 P CB 0.135 31.773 31.700 -0.102 0.000 0.790 177 K N -0.106 120.131 120.400 -0.271 0.000 1.984 177 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 177 K C 2.341 178.615 176.600 -0.543 0.000 1.046 177 K CA 1.358 57.279 56.287 -0.609 0.000 0.934 177 K CB -0.406 31.737 32.500 -0.595 0.000 0.717 177 K HN 0.227 nan 8.250 nan 0.000 0.438 178 E N 0.866 120.930 120.200 -0.227 0.000 2.086 178 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 178 E C 2.077 178.658 176.600 -0.032 0.000 1.012 178 E CA 1.463 57.833 56.400 -0.050 0.000 0.812 178 E CB -0.267 29.453 29.700 0.033 0.000 0.743 178 E HN 0.349 nan 8.360 nan 0.000 0.453 179 A N 1.341 124.123 122.820 -0.064 0.000 1.841 179 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 179 A C 2.568 180.106 177.584 -0.077 0.000 1.199 179 A CA 2.807 54.810 52.037 -0.057 0.000 0.621 179 A CB -1.444 17.510 19.000 -0.076 0.000 0.835 179 A HN 0.448 nan 8.150 nan 0.000 0.445 180 T N -2.707 111.772 114.554 -0.125 0.000 2.720 180 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 180 T C 1.851 176.623 174.700 0.119 0.000 1.037 180 T CA 1.649 63.694 62.100 -0.092 0.000 1.144 180 T CB -0.804 68.022 68.868 -0.071 0.000 0.864 180 T HN 0.584 nan 8.240 nan 0.000 0.444 181 Y N 0.606 120.959 120.300 0.088 0.000 2.145 181 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 181 Y C 2.606 178.592 175.900 0.144 0.000 1.145 181 Y CA 0.312 58.522 58.100 0.183 0.000 1.148 181 Y CB -0.293 38.238 38.460 0.118 0.000 0.981 181 Y HN 0.169 nan 8.280 nan 0.000 0.507 182 L N 0.866 122.221 121.223 0.220 0.000 2.131 182 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 182 L C 2.153 179.069 176.870 0.077 0.000 1.092 182 L CA 1.581 56.496 54.840 0.125 0.000 0.759 182 L CB -0.506 41.591 42.059 0.063 0.000 0.903 182 L HN 0.042 nan 8.230 nan 0.000 0.435 183 R N -2.210 118.290 120.500 0.001 0.000 2.189 183 R HA -0.170 4.170 4.340 -0.000 0.000 0.223 183 R C 2.040 178.305 176.300 -0.059 0.000 1.092 183 R CA 1.768 57.810 56.100 -0.097 0.000 0.989 183 R CB -0.385 29.771 30.300 -0.240 0.000 0.876 183 R HN 0.470 nan 8.270 nan 0.000 0.457 184 W N 0.358 121.692 121.300 0.056 0.000 2.441 184 W HA -0.045 4.615 4.660 -0.000 0.000 0.302 184 W C 1.909 178.449 176.519 0.034 0.000 1.191 184 W CA -0.197 57.175 57.345 0.045 0.000 1.327 184 W CB -0.027 29.465 29.460 0.054 0.000 1.128 184 W HN -0.064 nan 8.180 nan 0.000 0.522 185 I N 0.803 121.545 120.570 0.288 0.000 2.236 185 I HA -0.322 3.848 4.170 -0.000 0.000 0.249 185 I C 2.386 178.578 176.117 0.125 0.000 1.102 185 I CA 1.873 63.274 61.300 0.168 0.000 1.365 185 I CB -1.889 36.187 38.000 0.126 0.000 1.051 185 I HN -0.002 nan 8.210 nan 0.000 0.420 186 A N -0.310 122.572 122.820 0.103 0.000 2.172 186 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 186 A C 2.089 179.713 177.584 0.068 0.000 1.154 186 A CA 0.902 52.975 52.037 0.060 0.000 0.701 186 A CB -0.357 18.657 19.000 0.022 0.000 0.789 186 A HN 0.285 nan 8.150 nan 0.000 0.465 187 V N -1.527 118.457 119.914 0.117 0.000 3.319 187 V HA 0.391 4.511 4.120 -0.000 0.000 0.317 187 V C 1.585 177.760 176.094 0.135 0.000 1.411 187 V CA 0.763 63.140 62.300 0.127 0.000 1.112 187 V CB -0.335 31.592 31.823 0.174 0.000 1.031 187 V HN 0.900 nan 8.190 nan 0.000 0.448 188 G N 0.373 109.243 108.800 0.117 0.000 2.258 188 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.233 188 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.233 188 G C 0.458 175.404 174.900 0.078 0.000 1.006 188 G CA -0.161 44.991 45.100 0.086 0.000 0.620 188 G HN 0.370 nan 8.290 nan 0.000 0.511 189 K N 1.996 122.458 120.400 0.103 0.000 2.494 189 K HA 0.338 4.658 4.320 -0.000 0.000 0.273 189 K C 1.185 177.802 176.600 0.029 0.000 0.970 189 K CA 1.058 57.362 56.287 0.029 0.000 0.963 189 K CB 0.300 32.780 32.500 -0.033 0.000 0.913 189 K HN 0.722 nan 8.250 nan 0.000 0.502 193 E N 1.446 121.609 120.200 -0.062 0.000 2.107 193 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 193 E C 2.033 178.485 176.600 -0.247 0.000 0.982 193 E CA 1.449 57.765 56.400 -0.141 0.000 0.809 193 E CB 0.109 29.722 29.700 -0.145 0.000 0.756 193 E HN 0.384 nan 8.360 nan 0.000 0.459 194 I N 1.363 121.780 120.570 -0.254 0.000 2.142 194 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 194 I C 2.647 178.596 176.117 -0.281 0.000 1.078 194 I CA 1.041 62.123 61.300 -0.363 0.000 1.343 194 I CB -0.414 37.434 38.000 -0.252 0.000 1.046 194 I HN 0.069 nan 8.210 nan 0.000 0.405 195 A N 0.478 123.173 122.820 -0.207 0.000 1.917 195 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 195 A C 2.004 179.541 177.584 -0.078 0.000 1.182 195 A CA 2.249 54.206 52.037 -0.133 0.000 0.633 195 A CB -0.718 18.255 19.000 -0.046 0.000 0.819 195 A HN 0.407 nan 8.150 nan 0.000 0.448 196 D N -0.381 119.964 120.400 -0.091 0.000 2.123 196 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 196 D C 2.088 178.342 176.300 -0.077 0.000 0.992 196 D CA 1.712 55.667 54.000 -0.074 0.000 0.833 196 D CB -0.216 40.532 40.800 -0.087 0.000 0.954 196 D HN 0.293 nan 8.370 nan 0.000 0.455 197 V N 1.421 121.243 119.914 -0.153 0.000 2.488 197 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 197 V C 2.188 178.299 176.094 0.028 0.000 1.046 197 V CA 1.220 63.444 62.300 -0.126 0.000 1.053 197 V CB -0.266 31.328 31.823 -0.382 0.000 0.679 197 V HN 0.057 nan 8.190 nan 0.000 0.458 198 E N 0.462 120.689 120.200 0.044 0.000 2.285 198 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 198 E C 1.751 178.471 176.600 0.199 0.000 0.997 198 E CA 0.867 57.365 56.400 0.162 0.000 0.845 198 E CB -0.148 29.683 29.700 0.219 0.000 0.782 198 E HN 0.668 nan 8.360 nan 0.000 0.491 199 G N 1.384 110.262 108.800 0.130 0.000 2.248 199 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 199 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 199 G C 0.262 175.262 174.900 0.167 0.000 1.082 199 G CA 0.445 45.622 45.100 0.129 0.000 0.863 199 G HN 0.303 nan 8.290 nan 0.000 0.495 200 V N -4.447 115.538 119.914 0.119 0.000 3.141 200 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 200 V C 0.132 176.255 176.094 0.048 0.000 1.157 200 V CA -1.965 60.402 62.300 0.112 0.000 1.041 200 V CB 1.890 33.814 31.823 0.168 0.000 1.071 200 V HN 0.187 nan 8.190 nan 0.000 0.441 201 K N 1.157 121.588 120.400 0.053 0.000 2.382 201 K HA 0.125 4.445 4.320 -0.000 0.000 0.275 201 K C 0.499 177.129 176.600 0.051 0.000 1.009 201 K CA 0.212 56.533 56.287 0.057 0.000 0.970 201 K CB 0.604 33.140 32.500 0.059 0.000 0.934 201 K HN 1.003 nan 8.250 nan 0.000 0.479 202 Y N 3.881 124.157 120.300 -0.040 0.000 2.165 202 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 202 Y C 1.382 177.260 175.900 -0.037 0.000 1.155 202 Y CA 1.862 59.928 58.100 -0.057 0.000 1.164 202 Y CB -0.000 38.432 38.460 -0.046 0.000 0.978 202 Y HN 0.574 nan 8.280 nan 0.000 0.513 203 N N -0.060 118.666 118.700 0.042 0.000 2.272 203 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 203 N C 2.080 177.528 175.510 -0.103 0.000 1.014 203 N CA 1.248 54.257 53.050 -0.067 0.000 0.870 203 N CB -0.364 38.166 38.487 0.072 0.000 0.975 203 N HN 0.466 nan 8.380 nan 0.000 0.433 204 S N 0.539 116.207 115.700 -0.053 0.000 2.343 204 S HA -0.069 4.401 4.470 -0.000 0.000 0.219 204 S C 2.141 176.734 174.600 -0.012 0.000 1.033 204 S CA 1.096 59.306 58.200 0.016 0.000 1.014 204 S CB -0.322 62.926 63.200 0.080 0.000 0.915 204 S HN 0.046 nan 8.310 nan 0.000 0.435 205 V N 2.908 122.701 119.914 -0.201 0.000 2.287 205 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 205 V C 2.843 178.805 176.094 -0.220 0.000 1.053 205 V CA 2.110 64.207 62.300 -0.338 0.000 1.027 205 V CB -0.883 30.619 31.823 -0.535 0.000 0.646 205 V HN 0.431 nan 8.190 nan 0.000 0.447 206 R N -0.161 120.088 120.500 -0.418 0.000 2.094 206 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 206 R C 2.253 178.470 176.300 -0.139 0.000 1.137 206 R CA 2.154 58.019 56.100 -0.391 0.000 0.943 206 R CB -0.590 29.346 30.300 -0.608 0.000 0.850 206 R HN 0.454 nan 8.270 nan 0.000 0.433 207 V N 1.596 121.462 119.914 -0.081 0.000 2.244 207 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 207 V C 2.522 178.640 176.094 0.039 0.000 1.042 207 V CA 1.614 63.911 62.300 -0.005 0.000 1.006 207 V CB -0.480 31.352 31.823 0.015 0.000 0.641 207 V HN 0.253 nan 8.190 nan 0.000 0.446 208 K N -0.010 120.442 120.400 0.087 0.000 2.077 208 K HA -0.198 4.122 4.320 -0.000 0.000 0.213 208 K C 2.045 178.715 176.600 0.117 0.000 1.051 208 K CA 1.760 58.124 56.287 0.127 0.000 0.929 208 K CB -0.814 31.835 32.500 0.248 0.000 0.715 208 K HN 0.405 nan 8.250 nan 0.000 0.451 209 L N 0.434 121.726 121.223 0.115 0.000 2.072 209 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 209 L C 2.518 179.435 176.870 0.078 0.000 1.079 209 L CA 1.216 56.117 54.840 0.102 0.000 0.752 209 L CB -0.413 41.698 42.059 0.086 0.000 0.906 209 L HN 0.228 nan 8.230 nan 0.000 0.436 210 R N 0.309 120.840 120.500 0.052 0.000 2.096 210 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 210 R C 1.822 178.156 176.300 0.057 0.000 1.127 210 R CA 1.262 57.392 56.100 0.049 0.000 0.968 210 R CB -0.629 29.690 30.300 0.031 0.000 0.861 210 R HN 0.384 nan 8.270 nan 0.000 0.440 211 E N 1.509 121.742 120.200 0.055 0.000 2.047 211 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 211 E C 1.092 177.731 176.600 0.064 0.000 0.987 211 E CA 0.788 57.216 56.400 0.047 0.000 0.799 211 E CB -0.170 29.554 29.700 0.040 0.000 0.752 211 E HN 0.463 nan 8.360 nan 0.000 0.449 215 R N 0.330 120.801 120.500 -0.048 0.000 2.159 215 R HA -0.158 4.182 4.340 -0.000 0.000 0.252 215 R C 1.497 177.594 176.300 -0.338 0.000 1.144 215 R CA 2.473 58.429 56.100 -0.240 0.000 0.961 215 R CB -0.357 29.717 30.300 -0.377 0.000 0.877 215 R HN 0.237 nan 8.270 nan 0.000 0.444 216 F N -0.624 119.303 119.950 -0.038 0.000 2.754 216 F HA 0.076 4.603 4.527 0.000 0.000 0.297 216 F C 0.332 176.093 175.800 -0.064 0.000 1.122 216 F CA 0.287 58.249 58.000 -0.064 0.000 1.400 216 F CB 0.097 39.037 39.000 -0.099 0.000 1.117 216 F HN 0.111 nan 8.300 nan 0.000 0.587 217 D N 1.007 121.468 120.400 0.102 0.000 2.848 217 D HA -0.133 4.507 4.640 -0.000 0.000 0.245 217 D C -0.886 175.463 176.300 0.081 0.000 1.122 217 D CA 0.591 54.633 54.000 0.071 0.000 0.769 217 D CB -0.700 40.128 40.800 0.048 0.000 1.025 217 D HN 0.143 nan 8.370 nan 0.000 0.423 218 V N -0.886 119.079 119.914 0.085 0.000 2.876 218 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 218 V C 0.925 177.115 176.094 0.161 0.000 1.085 218 V CA -0.923 61.453 62.300 0.127 0.000 0.945 218 V CB 2.155 33.906 31.823 -0.120 0.000 1.017 218 V HN 0.045 nan 8.190 nan 0.000 0.428 219 R N 1.746 122.370 120.500 0.206 0.000 2.317 219 R HA 0.381 4.721 4.340 -0.000 0.000 0.208 219 R C 0.637 176.999 176.300 0.104 0.000 0.914 219 R CA 0.784 56.958 56.100 0.122 0.000 1.060 219 R CB 0.037 30.390 30.300 0.089 0.000 1.015 219 R HN 1.088 nan 8.270 nan 0.000 0.498 220 S N -1.988 113.792 115.700 0.132 0.000 2.556 220 S HA 0.379 4.849 4.470 -0.000 0.000 0.271 220 S C 0.235 174.897 174.600 0.102 0.000 1.135 220 S CA -1.028 57.230 58.200 0.098 0.000 0.858 220 S CB 2.088 65.332 63.200 0.073 0.000 1.114 220 S HN -0.225 nan 8.310 nan 0.000 0.468 221 K N 1.406 121.851 120.400 0.074 0.000 2.063 221 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 221 K C 2.356 178.995 176.600 0.064 0.000 1.048 221 K CA 1.794 58.119 56.287 0.063 0.000 0.928 221 K CB -1.251 31.284 32.500 0.058 0.000 0.713 221 K HN 0.820 nan 8.250 nan 0.000 0.442 222 A N 0.961 123.821 122.820 0.067 0.000 1.917 222 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 222 A C 2.163 179.807 177.584 0.100 0.000 1.182 222 A CA 2.007 54.081 52.037 0.062 0.000 0.633 222 A CB -0.910 18.115 19.000 0.042 0.000 0.819 222 A HN 0.517 nan 8.150 nan 0.000 0.448 223 H N -1.537 117.527 119.070 -0.010 0.000 2.299 223 H HA -0.107 4.449 4.556 0.000 0.000 0.302 223 H C 2.084 177.377 175.328 -0.058 0.000 1.078 223 H CA 1.311 57.346 56.048 -0.022 0.000 1.323 223 H CB -0.038 29.722 29.762 -0.004 0.000 1.381 223 H HN 0.381 nan 8.280 nan 0.000 0.498 224 L N 0.673 121.894 121.223 -0.004 0.000 2.042 224 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 224 L C 2.281 179.067 176.870 -0.140 0.000 1.076 224 L CA 2.017 56.769 54.840 -0.147 0.000 0.749 224 L CB -0.820 41.202 42.059 -0.063 0.000 0.893 224 L HN 0.260 nan 8.230 nan 0.000 0.432 225 T N -0.229 114.299 114.554 -0.043 0.000 2.674 225 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 225 T C 1.912 176.589 174.700 -0.039 0.000 1.039 225 T CA 1.409 63.490 62.100 -0.032 0.000 1.150 225 T CB -0.657 68.216 68.868 0.007 0.000 0.864 225 T HN 0.529 nan 8.240 nan 0.000 0.427 226 A N 2.229 125.046 122.820 -0.004 0.000 1.851 226 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 226 A C 2.307 179.869 177.584 -0.036 0.000 1.195 226 A CA 1.324 53.365 52.037 0.007 0.000 0.622 226 A CB -1.069 17.970 19.000 0.066 0.000 0.831 226 A HN 0.402 nan 8.150 nan 0.000 0.444 227 L N -0.304 120.869 121.223 -0.082 0.000 1.990 227 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 227 L C 2.763 179.498 176.870 -0.224 0.000 1.072 227 L CA 2.804 57.532 54.840 -0.186 0.000 0.755 227 L CB -1.392 40.444 42.059 -0.371 0.000 0.889 227 L HN 0.441 nan 8.230 nan 0.000 0.432 228 A N -0.077 122.579 122.820 -0.273 0.000 1.908 228 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 228 A C 2.236 179.765 177.584 -0.091 0.000 1.181 228 A CA 1.956 53.863 52.037 -0.216 0.000 0.627 228 A CB -0.628 18.260 19.000 -0.187 0.000 0.818 228 A HN 0.542 nan 8.150 nan 0.000 0.445 229 I N -1.229 119.301 120.570 -0.067 0.000 2.202 229 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 229 I C 2.782 178.887 176.117 -0.021 0.000 1.091 229 I CA 1.369 62.650 61.300 -0.032 0.000 1.368 229 I CB -0.319 37.667 38.000 -0.024 0.000 1.058 229 I HN 0.273 nan 8.210 nan 0.000 0.410 230 R N 0.501 120.985 120.500 -0.027 0.000 2.105 230 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 230 R C 1.695 177.990 176.300 -0.008 0.000 1.135 230 R CA 1.101 57.192 56.100 -0.014 0.000 0.967 230 R CB -0.181 30.111 30.300 -0.012 0.000 0.861 230 R HN 0.327 nan 8.270 nan 0.000 0.442 231 R N 0.931 121.421 120.500 -0.018 0.000 2.449 231 R HA 0.091 4.431 4.340 -0.000 0.000 0.262 231 R C -0.235 176.089 176.300 0.041 0.000 1.006 231 R CA -0.012 56.090 56.100 0.003 0.000 1.104 231 R CB 0.174 30.471 30.300 -0.006 0.000 1.206 231 R HN 0.093 nan 8.270 nan 0.000 0.538 232 K N 0.566 120.993 120.400 0.044 0.000 3.071 232 K HA -0.212 4.108 4.320 -0.000 0.000 0.262 232 K C 0.517 177.217 176.600 0.166 0.000 0.977 232 K CA 0.306 56.643 56.287 0.084 0.000 0.721 232 K CB -1.256 31.301 32.500 0.095 0.000 1.293 232 K HN 0.349 nan 8.250 nan 0.000 0.475 233 L N -0.304 120.996 121.223 0.127 0.000 2.298 233 L HA 0.208 4.548 4.340 -0.000 0.000 0.209 233 L C 1.472 178.404 176.870 0.102 0.000 1.084 233 L CA 0.523 55.481 54.840 0.196 0.000 0.816 233 L CB 0.055 42.192 42.059 0.131 0.000 0.967 233 L HN 0.386 nan 8.230 nan 0.000 0.460 234 I N 0.000 120.588 120.570 0.029 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 234 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 234 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494