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_C 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 LRTXXXXXXA 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 0.000 176.200 176.000 0.334 0.000 1.003 2 Q CA 0.000 55.923 55.803 0.199 0.000 1.022 2 Q CB 0.000 28.843 28.738 0.175 0.000 1.108 3 H N 1.654 120.811 119.070 0.144 0.000 2.745 3 H HA 0.025 4.582 4.556 0.000 0.000 0.373 3 H C 0.572 175.803 175.328 -0.162 0.000 1.226 3 H CA 0.892 56.967 56.048 0.044 0.000 1.435 3 H CB 0.554 30.214 29.762 -0.170 0.000 1.461 3 H HN 0.926 nan 8.280 nan 0.000 0.616 4 W N 3.557 124.168 121.300 -1.148 0.000 2.392 4 W HA -0.108 4.552 4.660 0.000 0.000 0.279 4 W C 1.380 177.743 176.519 -0.259 0.000 1.225 4 W CA 0.061 56.823 57.345 -0.972 0.000 1.233 4 W CB -1.022 27.625 29.460 -1.354 0.000 1.122 4 W HN 0.427 nan 8.180 nan 0.000 0.561 5 L N 1.149 122.222 121.223 -0.250 0.000 2.046 5 L HA -0.215 4.125 4.340 0.000 0.000 0.208 5 L C 2.462 179.255 176.870 -0.129 0.000 1.077 5 L CA 1.751 56.425 54.840 -0.276 0.000 0.747 5 L CB -0.784 40.997 42.059 -0.463 0.000 0.896 5 L HN -0.120 nan 8.230 nan 0.000 0.432 6 D N 0.020 120.387 120.400 -0.054 0.000 2.117 6 D HA -0.150 4.490 4.640 0.000 0.000 0.198 6 D C 2.138 178.451 176.300 0.022 0.000 0.982 6 D CA 1.057 55.054 54.000 -0.006 0.000 0.828 6 D CB -0.024 40.810 40.800 0.057 0.000 0.967 6 D HN 0.280 nan 8.370 nan 0.000 0.464 7 K N 0.461 120.894 120.400 0.054 0.000 2.097 7 K HA -0.049 4.271 4.320 0.000 0.000 0.206 7 K C 2.334 178.929 176.600 -0.008 0.000 1.049 7 K CA 0.497 56.827 56.287 0.071 0.000 0.933 7 K CB -0.097 32.484 32.500 0.134 0.000 0.717 7 K HN 0.104 nan 8.250 nan 0.000 0.442 8 L N 0.454 121.650 121.223 -0.045 0.000 2.083 8 L HA -0.196 4.144 4.340 0.000 0.000 0.209 8 L C 2.341 179.113 176.870 -0.163 0.000 1.083 8 L CA 1.239 55.997 54.840 -0.136 0.000 0.752 8 L CB -0.517 41.425 42.059 -0.197 0.000 0.899 8 L HN 0.253 nan 8.230 nan 0.000 0.433 9 T N -0.880 113.595 114.554 -0.133 0.000 2.674 9 T HA -0.191 4.159 4.350 0.000 0.000 0.265 9 T C 1.385 176.005 174.700 -0.133 0.000 1.039 9 T CA 1.637 63.657 62.100 -0.134 0.000 1.150 9 T CB -0.255 68.550 68.868 -0.106 0.000 0.864 9 T HN 0.303 nan 8.240 nan 0.000 0.427 10 D N 0.832 121.165 120.400 -0.110 0.000 2.133 10 D HA -0.080 4.561 4.640 0.000 0.000 0.195 10 D C 1.907 178.112 176.300 -0.159 0.000 0.997 10 D CA 0.585 54.496 54.000 -0.149 0.000 0.840 10 D CB -0.435 40.299 40.800 -0.110 0.000 0.947 10 D HN 0.157 nan 8.370 nan 0.000 0.452 11 L N 0.647 121.787 121.223 -0.138 0.000 2.027 11 L HA 0.019 4.359 4.340 0.000 0.000 0.206 11 L C 1.883 178.644 176.870 -0.181 0.000 1.074 11 L CA 1.572 56.321 54.840 -0.153 0.000 0.745 11 L CB -0.766 41.204 42.059 -0.148 0.000 0.898 11 L HN -0.002 nan 8.230 nan 0.000 0.433 12 A N -0.884 121.819 122.820 -0.195 0.000 2.292 12 A HA 0.129 4.449 4.320 0.000 0.000 0.209 12 A C 1.840 179.317 177.584 -0.178 0.000 1.209 12 A CA 1.201 53.111 52.037 -0.211 0.000 0.746 12 A CB -1.021 17.844 19.000 -0.225 0.000 0.764 12 A HN 0.545 nan 8.150 nan 0.000 0.492 13 A N -0.469 122.252 122.820 -0.166 0.000 2.538 13 A HA 0.531 4.851 4.320 0.000 0.000 0.269 13 A C 0.636 178.130 177.584 -0.149 0.000 1.231 13 A CA -0.082 51.869 52.037 -0.142 0.000 0.948 13 A CB -0.339 18.575 19.000 -0.143 0.000 1.110 13 A HN 0.753 nan 8.150 nan 0.000 0.529 14 I N -3.426 117.039 120.570 -0.175 0.000 2.822 14 I HA 0.652 4.822 4.170 0.000 0.000 0.312 14 I C -0.577 175.381 176.117 -0.264 0.000 1.011 14 I CA -0.917 60.267 61.300 -0.194 0.000 1.105 14 I CB 1.298 39.185 38.000 -0.189 0.000 1.291 14 I HN -0.082 nan 8.210 nan 0.000 0.474 15 E N 2.398 122.392 120.200 -0.344 0.000 2.250 15 E HA 0.513 4.864 4.350 0.000 0.000 0.269 15 E C -0.025 176.039 176.600 -0.894 0.000 1.018 15 E CA -0.508 55.494 56.400 -0.663 0.000 0.873 15 E CB 1.953 31.229 29.700 -0.706 0.000 1.134 15 E HN 0.956 nan 8.360 nan 0.000 0.403 16 G N 1.223 109.159 108.800 -1.439 0.000 2.610 16 G HA2 -0.020 3.940 3.960 0.000 0.000 0.171 16 G HA3 -0.020 3.940 3.960 0.000 0.000 0.171 16 G C -0.138 174.339 174.900 -0.704 0.000 1.281 16 G CA 0.087 44.264 45.100 -1.539 0.000 0.691 16 G HN 0.543 nan 8.290 nan 0.000 0.691 17 D N 0.210 120.309 120.400 -0.502 0.000 2.383 17 D HA 0.206 4.846 4.640 0.000 0.000 0.248 17 D C 1.137 177.392 176.300 -0.075 0.000 1.170 17 D CA -0.229 53.733 54.000 -0.063 0.000 0.977 17 D CB 1.281 42.200 40.800 0.200 0.000 1.120 17 D HN 0.297 nan 8.370 nan 0.000 0.481 18 E N -0.249 119.944 120.200 -0.011 0.000 2.171 18 E HA -0.258 4.092 4.350 0.000 0.000 0.197 18 E C 1.423 178.029 176.600 0.010 0.000 0.997 18 E CA 1.607 58.002 56.400 -0.008 0.000 0.810 18 E CB -0.114 29.602 29.700 0.027 0.000 0.738 18 E HN 0.611 nan 8.360 nan 0.000 0.467 19 C N 0.682 120.005 119.300 0.038 0.000 2.442 19 C HA -0.166 4.294 4.460 0.000 0.000 0.279 19 C C 2.478 177.484 174.990 0.028 0.000 1.237 19 C CA 0.207 59.255 59.018 0.051 0.000 1.722 19 C CB -1.003 26.784 27.740 0.079 0.000 2.056 19 C HN 0.484 nan 8.230 nan 0.000 0.469 20 I N 0.742 121.315 120.570 0.005 0.000 2.091 20 I HA -0.202 3.968 4.170 0.000 0.000 0.239 20 I C 2.531 178.608 176.117 -0.067 0.000 1.061 20 I CA 1.691 62.969 61.300 -0.036 0.000 1.317 20 I CB -1.665 36.259 38.000 -0.127 0.000 1.031 20 I HN 0.256 nan 8.210 nan 0.000 0.401 21 L N 0.871 122.030 121.223 -0.108 0.000 2.021 21 L HA -0.242 4.098 4.340 0.000 0.000 0.215 21 L C 2.623 179.445 176.870 -0.080 0.000 1.074 21 L CA 1.918 56.684 54.840 -0.123 0.000 0.760 21 L CB -0.714 41.257 42.059 -0.147 0.000 0.889 21 L HN 0.205 nan 8.230 nan 0.000 0.433 22 K N -1.332 119.061 120.400 -0.011 0.000 2.063 22 K HA -0.147 4.173 4.320 0.000 0.000 0.208 22 K C 1.957 178.607 176.600 0.084 0.000 1.048 22 K CA 1.895 58.229 56.287 0.079 0.000 0.928 22 K CB -0.676 31.900 32.500 0.127 0.000 0.713 22 K HN 0.408 nan 8.250 nan 0.000 0.442 23 T N 0.565 115.149 114.554 0.051 0.000 2.635 23 T HA -0.161 4.189 4.350 0.000 0.000 0.267 23 T C 1.989 176.711 174.700 0.036 0.000 1.040 23 T CA 1.811 63.943 62.100 0.054 0.000 1.156 23 T CB -0.690 68.197 68.868 0.033 0.000 0.863 23 T HN 0.490 nan 8.240 nan 0.000 0.430 24 G N 0.983 109.773 108.800 -0.016 0.000 2.442 24 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 24 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 24 G C 1.538 176.414 174.900 -0.039 0.000 1.141 24 G CA 0.550 45.630 45.100 -0.033 0.000 0.763 24 G HN 0.426 nan 8.290 nan 0.000 0.554 25 L N 0.672 121.821 121.223 -0.123 0.000 1.994 25 L HA -0.065 4.275 4.340 0.000 0.000 0.208 25 L C 3.449 180.277 176.870 -0.070 0.000 1.071 25 L CA 1.201 55.864 54.840 -0.295 0.000 0.745 25 L CB -0.517 41.021 42.059 -0.868 0.000 0.892 25 L HN 0.287 nan 8.230 nan 0.000 0.431 26 A N -0.011 122.910 122.820 0.169 0.000 1.892 26 A HA -0.354 3.966 4.320 0.000 0.000 0.218 26 A C 1.978 179.698 177.584 0.225 0.000 1.188 26 A CA 2.398 54.635 52.037 0.332 0.000 0.631 26 A CB -0.892 18.276 19.000 0.280 0.000 0.822 26 A HN 0.506 nan 8.150 nan 0.000 0.447 27 D N -0.160 120.338 120.400 0.163 0.000 2.116 27 D HA -0.166 4.474 4.640 0.000 0.000 0.193 27 D C 1.724 178.182 176.300 0.263 0.000 0.998 27 D CA 1.805 55.913 54.000 0.180 0.000 0.836 27 D CB -0.284 40.594 40.800 0.132 0.000 0.951 27 D HN 0.522 nan 8.370 nan 0.000 0.449 28 I N 0.406 121.114 120.570 0.229 0.000 2.179 28 I HA -0.253 3.917 4.170 0.000 0.000 0.242 28 I C 2.568 178.944 176.117 0.431 0.000 1.088 28 I CA 1.137 62.629 61.300 0.320 0.000 1.357 28 I CB -0.476 37.634 38.000 0.183 0.000 1.051 28 I HN 0.043 nan 8.210 nan 0.000 0.409 29 A N 0.395 123.396 122.820 0.302 0.000 1.940 29 A HA -0.319 4.001 4.320 0.000 0.000 0.219 29 A C 1.936 179.778 177.584 0.430 0.000 1.176 29 A CA 2.487 54.721 52.037 0.329 0.000 0.631 29 A CB -0.773 18.412 19.000 0.308 0.000 0.814 29 A HN 0.498 nan 8.150 nan 0.000 0.446 30 D N -1.644 118.952 120.400 0.327 0.000 2.075 30 D HA -0.196 4.444 4.640 0.000 0.000 0.196 30 D C 1.700 178.137 176.300 0.228 0.000 0.985 30 D CA 1.653 55.789 54.000 0.228 0.000 0.834 30 D CB -0.377 40.519 40.800 0.159 0.000 0.987 30 D HN 0.607 nan 8.370 nan 0.000 0.452 31 H N -1.738 117.430 119.070 0.164 0.000 2.375 31 H HA -0.227 4.329 4.556 0.000 0.000 0.289 31 H C 0.916 176.158 175.328 -0.142 0.000 1.121 31 H CA 2.067 58.130 56.048 0.026 0.000 1.207 31 H CB -0.179 29.631 29.762 0.079 0.000 1.355 31 H HN 0.211 nan 8.280 nan 0.000 0.486 32 F N -0.458 119.638 119.950 0.242 0.000 2.660 32 F HA 0.272 4.799 4.527 0.000 0.000 0.297 32 F C 1.309 176.945 175.800 -0.274 0.000 1.132 32 F CA 0.430 58.474 58.000 0.074 0.000 1.372 32 F CB 0.390 39.519 39.000 0.214 0.000 1.003 32 F HN 0.246 nan 8.300 nan 0.000 0.524 33 G N 0.980 109.745 108.800 -0.058 0.000 2.392 33 G HA2 -0.299 3.661 3.960 0.000 0.000 0.290 33 G HA3 -0.299 3.661 3.960 0.000 0.000 0.290 33 G C -0.545 174.119 174.900 -0.393 0.000 1.032 33 G CA -0.316 44.663 45.100 -0.202 0.000 1.269 33 G HN 0.297 nan 8.290 nan 0.000 0.511 34 F N -0.687 119.266 119.950 0.006 0.000 2.563 34 F HA 0.496 5.023 4.527 0.000 0.000 0.316 34 F C 1.665 177.447 175.800 -0.030 0.000 1.076 34 F CA -0.384 57.592 58.000 -0.041 0.000 0.921 34 F CB 1.888 40.849 39.000 -0.066 0.000 1.209 34 F HN 0.047 nan 8.300 nan 0.000 0.462 35 T N 0.911 115.549 114.554 0.140 0.000 2.962 35 T HA 0.279 4.629 4.350 0.000 0.000 0.270 35 T C 0.571 175.296 174.700 0.042 0.000 1.088 35 T CA 1.207 63.324 62.100 0.029 0.000 1.127 35 T CB -0.243 68.580 68.868 -0.075 0.000 0.883 35 T HN 0.917 nan 8.240 nan 0.000 0.493 36 G N 0.015 108.875 108.800 0.101 0.000 2.337 36 G HA2 0.438 4.398 3.960 0.000 0.000 0.298 36 G HA3 0.438 4.398 3.960 0.000 0.000 0.298 36 G C -1.912 173.090 174.900 0.169 0.000 1.335 36 G CA -0.819 44.350 45.100 0.117 0.000 0.875 36 G HN 0.288 nan 8.290 nan 0.000 0.579 37 Y N -1.855 118.517 120.300 0.119 0.000 2.621 37 Y HA 0.907 5.457 4.550 0.000 0.000 0.334 37 Y C -0.000 175.727 175.900 -0.287 0.000 1.074 37 Y CA -1.426 56.590 58.100 -0.140 0.000 1.149 37 Y CB 2.118 40.406 38.460 -0.286 0.000 1.302 37 Y HN 1.535 nan 8.280 nan 0.000 0.501 38 A N 2.118 124.654 122.820 -0.474 0.000 2.547 38 A HA 0.443 4.763 4.320 0.000 0.000 0.279 38 A C -2.419 174.924 177.584 -0.402 0.000 1.088 38 A CA -0.535 51.117 52.037 -0.642 0.000 0.796 38 A CB -0.057 18.266 19.000 -1.128 0.000 1.308 38 A HN 0.911 nan 8.150 nan 0.000 0.415 39 Y N 3.951 124.100 120.300 -0.253 0.000 2.353 39 Y HA 0.726 5.276 4.550 0.000 0.000 0.340 39 Y C -1.239 174.660 175.900 -0.002 0.000 0.972 39 Y CA -0.778 57.293 58.100 -0.048 0.000 1.157 39 Y CB 0.810 39.386 38.460 0.194 0.000 1.157 39 Y HN 0.558 nan 8.280 nan 0.000 0.495 40 L N 6.868 127.740 121.223 -0.586 0.000 2.341 40 L HA 0.306 4.646 4.340 0.000 0.000 0.278 40 L C -1.215 175.305 176.870 -0.584 0.000 1.005 40 L CA -1.013 53.526 54.840 -0.502 0.000 0.818 40 L CB 1.454 43.380 42.059 -0.221 0.000 1.259 40 L HN 0.689 nan 8.230 nan 0.000 0.418 41 H N 5.393 124.117 119.070 -0.576 0.000 2.595 41 H HA 0.479 5.035 4.556 0.000 0.000 0.313 41 H C -0.840 174.341 175.328 -0.244 0.000 1.023 41 H CA -0.758 55.093 56.048 -0.327 0.000 1.218 41 H CB 0.811 30.487 29.762 -0.144 0.000 1.403 41 H HN 0.458 nan 8.280 nan 0.000 0.477 42 I N 3.563 123.927 120.570 -0.345 0.000 2.382 42 I HA 0.338 4.509 4.170 0.000 0.000 0.285 42 I C 0.435 176.273 176.117 -0.464 0.000 1.007 42 I CA -0.705 60.365 61.300 -0.384 0.000 1.142 42 I CB 1.906 39.802 38.000 -0.173 0.000 1.289 42 I HN 0.677 nan 8.210 nan 0.000 0.453 43 Q N 4.911 124.260 119.800 -0.753 0.000 2.363 43 Q HA 0.189 4.529 4.340 0.000 0.000 0.192 43 Q C 0.691 176.288 176.000 -0.671 0.000 0.994 43 Q CA -0.046 54.997 55.803 -1.268 0.000 0.848 43 Q CB 0.228 27.757 28.738 -2.015 0.000 0.987 43 Q HN 0.876 nan 8.270 nan 0.000 0.559 44 H N -0.932 117.822 119.070 -0.526 0.000 3.309 44 H HA 0.333 4.889 4.556 0.000 0.000 0.195 44 H C 1.730 176.977 175.328 -0.134 0.000 1.202 44 H CA -0.181 55.757 56.048 -0.185 0.000 1.470 44 H CB 0.990 30.696 29.762 -0.094 0.000 1.411 44 H HN 0.091 nan 8.280 nan 0.000 0.477 45 R N -0.033 120.420 120.500 -0.078 0.000 2.307 45 R HA 0.025 4.365 4.340 0.000 0.000 0.200 45 R C -0.171 176.075 176.300 -0.091 0.000 0.893 45 R CA -0.028 55.980 56.100 -0.154 0.000 1.042 45 R CB 0.304 30.455 30.300 -0.248 0.000 1.059 45 R HN 0.409 nan 8.270 nan 0.000 0.530 46 H N 1.089 120.031 119.070 -0.213 0.000 2.761 46 H HA 0.245 4.801 4.556 0.000 0.000 0.284 46 H C -0.760 174.399 175.328 -0.281 0.000 1.105 46 H CA -0.419 55.489 56.048 -0.233 0.000 1.352 46 H CB 0.525 30.169 29.762 -0.196 0.000 1.423 46 H HN 0.090 nan 8.280 nan 0.000 0.464 47 I N 5.832 126.258 120.570 -0.240 0.000 2.297 47 I HA 0.055 4.226 4.170 0.000 0.000 0.291 47 I C 0.197 176.064 176.117 -0.416 0.000 1.033 47 I CA -0.291 60.799 61.300 -0.349 0.000 1.253 47 I CB 1.329 39.182 38.000 -0.244 0.000 1.396 47 I HN 0.575 nan 8.210 nan 0.000 0.476 48 T N 5.599 119.879 114.554 -0.458 0.000 2.909 48 T HA 0.681 5.031 4.350 0.000 0.000 0.289 48 T C -0.070 174.579 174.700 -0.085 0.000 1.005 48 T CA -0.551 61.388 62.100 -0.269 0.000 1.084 48 T CB 1.656 70.431 68.868 -0.154 0.000 0.975 48 T HN 0.704 nan 8.240 nan 0.000 0.509 49 A N 1.807 124.655 122.820 0.048 0.000 2.488 49 A HA 0.687 5.007 4.320 0.000 0.000 0.298 49 A C -1.270 176.417 177.584 0.172 0.000 1.044 49 A CA -0.660 51.431 52.037 0.091 0.000 0.693 49 A CB 1.532 20.618 19.000 0.143 0.000 1.272 49 A HN 0.638 nan 8.150 nan 0.000 0.402 50 V N 1.722 121.794 119.914 0.263 0.000 2.443 50 V HA 0.805 4.925 4.120 0.000 0.000 0.293 50 V C 0.047 176.263 176.094 0.205 0.000 1.021 50 V CA -0.034 62.431 62.300 0.274 0.000 0.848 50 V CB 1.384 33.418 31.823 0.351 0.000 0.998 50 V HN 1.127 nan 8.190 nan 0.000 0.424 51 T N 2.672 117.209 114.554 -0.028 0.000 2.843 51 T HA 0.351 4.701 4.350 0.000 0.000 0.302 51 T C 0.399 174.731 174.700 -0.613 0.000 1.232 51 T CA -0.349 61.461 62.100 -0.484 0.000 1.009 51 T CB 2.218 70.761 68.868 -0.541 0.000 1.254 51 T HN 0.624 nan 8.240 nan 0.000 0.504 52 N N -0.050 118.095 118.700 -0.926 0.000 2.439 52 N HA 0.088 4.828 4.740 0.000 0.000 0.176 52 N C -0.370 175.093 175.510 -0.080 0.000 1.029 52 N CA -0.136 52.623 53.050 -0.484 0.000 0.886 52 N CB 0.121 38.291 38.487 -0.529 0.000 1.057 52 N HN 0.492 nan 8.380 nan 0.000 0.437 53 Y N 2.320 122.452 120.300 -0.280 0.000 3.119 53 Y HA -0.201 4.349 4.550 0.000 0.000 0.348 53 Y C 1.049 176.911 175.900 -0.064 0.000 1.267 53 Y CA 0.049 58.086 58.100 -0.105 0.000 1.578 53 Y CB -0.552 37.880 38.460 -0.046 0.000 1.198 53 Y HN 0.176 nan 8.280 nan 0.000 0.615 54 H N 5.577 124.678 119.070 0.053 0.000 3.195 54 H HA -0.089 4.467 4.556 0.000 0.000 0.302 54 H C 1.209 176.507 175.328 -0.050 0.000 0.950 54 H CA 0.371 56.424 56.048 0.009 0.000 1.398 54 H CB 0.649 30.444 29.762 0.054 0.000 1.377 54 H HN 0.632 nan 8.280 nan 0.000 0.572 55 R N 3.612 123.997 120.500 -0.192 0.000 2.153 55 R HA -0.252 4.089 4.340 0.000 0.000 0.252 55 R C 2.106 178.438 176.300 0.053 0.000 1.158 55 R CA 1.812 57.868 56.100 -0.072 0.000 0.975 55 R CB -0.523 29.712 30.300 -0.108 0.000 0.871 55 R HN 0.685 nan 8.270 nan 0.000 0.450 56 Q N 0.028 120.019 119.800 0.318 0.000 2.020 56 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 56 Q C 1.874 177.827 176.000 -0.079 0.000 0.982 56 Q CA 1.678 57.587 55.803 0.176 0.000 0.838 56 Q CB -0.505 28.400 28.738 0.279 0.000 0.899 56 Q HN 0.545 nan 8.270 nan 0.000 0.423 57 W N 0.744 121.648 121.300 -0.660 0.000 2.350 57 W HA -0.249 4.411 4.660 0.000 0.000 0.289 57 W C 1.511 177.862 176.519 -0.281 0.000 1.215 57 W CA 1.585 58.498 57.345 -0.720 0.000 1.236 57 W CB 0.102 29.007 29.460 -0.926 0.000 1.130 57 W HN 0.377 nan 8.180 nan 0.000 0.541 58 Q N 0.125 119.736 119.800 -0.315 0.000 2.020 58 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 58 Q C 2.427 178.122 176.000 -0.508 0.000 0.974 58 Q CA 2.065 57.535 55.803 -0.555 0.000 0.829 58 Q CB -0.706 27.771 28.738 -0.435 0.000 0.894 58 Q HN 0.051 nan 8.270 nan 0.000 0.433 59 S N 0.819 116.376 115.700 -0.238 0.000 2.389 59 S HA -0.276 4.194 4.470 0.000 0.000 0.229 59 S C 2.185 176.728 174.600 -0.094 0.000 1.048 59 S CA 2.104 60.245 58.200 -0.099 0.000 1.117 59 S CB -0.900 62.296 63.200 -0.007 0.000 1.020 59 S HN 0.636 nan 8.310 nan 0.000 0.430 60 T N -0.112 114.393 114.554 -0.081 0.000 2.867 60 T HA -0.152 4.198 4.350 0.000 0.000 0.268 60 T C 1.606 176.210 174.700 -0.160 0.000 1.057 60 T CA 1.281 63.359 62.100 -0.037 0.000 1.136 60 T CB -0.560 68.433 68.868 0.208 0.000 0.874 60 T HN 0.448 nan 8.240 nan 0.000 0.466 61 Y N 0.363 120.400 120.300 -0.439 0.000 2.165 61 Y HA -0.057 4.493 4.550 0.000 0.000 0.286 61 Y C 1.856 177.686 175.900 -0.118 0.000 1.155 61 Y CA 1.815 59.736 58.100 -0.299 0.000 1.164 61 Y CB -0.431 37.582 38.460 -0.744 0.000 0.978 61 Y HN 0.392 nan 8.280 nan 0.000 0.513 62 F N -0.477 119.426 119.950 -0.078 0.000 2.118 62 F HA -0.147 4.380 4.527 0.000 0.000 0.293 62 F C 2.054 177.727 175.800 -0.212 0.000 1.102 62 F CA 0.511 58.439 58.000 -0.119 0.000 1.247 62 F CB -0.385 38.590 39.000 -0.043 0.000 1.017 62 F HN -0.053 nan 8.300 nan 0.000 0.475 63 D N 0.344 120.754 120.400 0.017 0.000 2.228 63 D HA -0.166 4.474 4.640 0.000 0.000 0.203 63 D C 1.406 177.580 176.300 -0.210 0.000 0.988 63 D CA 1.340 55.294 54.000 -0.077 0.000 0.864 63 D CB -0.188 40.581 40.800 -0.051 0.000 0.928 63 D HN 0.219 nan 8.370 nan 0.000 0.469 64 K N -0.125 120.021 120.400 -0.423 0.000 2.373 64 K HA 0.145 4.466 4.320 0.000 0.000 0.202 64 K C -0.220 175.987 176.600 -0.655 0.000 1.025 64 K CA -0.156 55.742 56.287 -0.649 0.000 1.115 64 K CB 0.716 32.500 32.500 -1.193 0.000 0.858 64 K HN -0.028 nan 8.250 nan 0.000 0.525 65 K N 0.411 120.547 120.400 -0.440 0.000 3.156 65 K HA -0.201 4.119 4.320 0.000 0.000 0.266 65 K C 0.140 176.497 176.600 -0.406 0.000 0.966 65 K CA 0.311 56.406 56.287 -0.320 0.000 0.719 65 K CB -1.957 30.406 32.500 -0.228 0.000 1.333 65 K HN 0.244 nan 8.250 nan 0.000 0.468 66 F N 0.865 120.459 119.950 -0.595 0.000 2.529 66 F HA -0.181 4.346 4.527 0.000 0.000 0.297 66 F C 2.231 177.550 175.800 -0.802 0.000 1.114 66 F CA 1.043 58.544 58.000 -0.831 0.000 1.467 66 F CB -0.071 38.225 39.000 -1.173 0.000 1.096 66 F HN 0.373 nan 8.300 nan 0.000 0.586 67 E N 0.555 120.514 120.200 -0.402 0.000 2.267 67 E HA -0.198 4.152 4.350 0.000 0.000 0.197 67 E C 1.853 178.383 176.600 -0.117 0.000 0.998 67 E CA 1.227 57.564 56.400 -0.105 0.000 0.830 67 E CB -0.501 29.208 29.700 0.014 0.000 0.751 67 E HN 0.309 nan 8.360 nan 0.000 0.491 68 A N 0.368 123.088 122.820 -0.166 0.000 1.997 68 A HA 0.190 4.510 4.320 0.000 0.000 0.212 68 A C 2.021 179.502 177.584 -0.172 0.000 1.178 68 A CA 0.671 52.626 52.037 -0.137 0.000 0.698 68 A CB -0.255 18.670 19.000 -0.124 0.000 0.842 68 A HN 0.278 nan 8.150 nan 0.000 0.458 69 L N -0.036 121.038 121.223 -0.248 0.000 2.202 69 L HA 0.134 4.474 4.340 0.000 0.000 0.205 69 L C 0.434 176.984 176.870 -0.532 0.000 1.083 69 L CA 0.806 55.445 54.840 -0.335 0.000 0.790 69 L CB -0.360 41.512 42.059 -0.312 0.000 0.942 69 L HN 0.281 nan 8.230 nan 0.000 0.452 70 D N 0.450 120.455 120.400 -0.657 0.000 2.570 70 D HA -0.064 4.576 4.640 0.000 0.000 0.243 70 D C -1.651 174.483 176.300 -0.276 0.000 1.171 70 D CA -0.818 52.830 54.000 -0.588 0.000 0.879 70 D CB 1.457 42.180 40.800 -0.129 0.000 1.143 70 D HN 0.170 nan 8.370 nan 0.000 0.511 71 P HA -0.095 nan 4.420 nan 0.000 0.219 71 P C 1.611 178.885 177.300 -0.044 0.000 1.150 71 P CA 0.234 63.266 63.100 -0.113 0.000 0.814 71 P CB 0.357 32.019 31.700 -0.063 0.000 0.787 72 V N -0.323 119.567 119.914 -0.040 0.000 2.295 72 V HA -0.199 3.921 4.120 0.000 0.000 0.246 72 V C 2.432 178.620 176.094 0.156 0.000 1.049 72 V CA 1.809 64.139 62.300 0.050 0.000 1.024 72 V CB -1.335 30.331 31.823 -0.261 0.000 0.648 72 V HN -0.034 nan 8.190 nan 0.000 0.447 73 V N 0.129 120.086 119.914 0.071 0.000 2.407 73 V HA -0.276 3.844 4.120 0.000 0.000 0.248 73 V C 2.456 178.585 176.094 0.058 0.000 1.055 73 V CA 2.294 64.645 62.300 0.085 0.000 1.049 73 V CB -0.723 31.142 31.823 0.070 0.000 0.662 73 V HN 0.586 nan 8.190 nan 0.000 0.455 74 K N 0.536 120.938 120.400 0.003 0.000 2.009 74 K HA -0.260 4.060 4.320 0.000 0.000 0.210 74 K C 2.410 179.008 176.600 -0.003 0.000 1.049 74 K CA 2.061 58.340 56.287 -0.015 0.000 0.929 74 K CB -0.226 32.244 32.500 -0.049 0.000 0.714 74 K HN 0.319 nan 8.250 nan 0.000 0.440 75 R N 0.107 120.588 120.500 -0.032 0.000 2.096 75 R HA -0.106 4.234 4.340 0.000 0.000 0.235 75 R C 2.162 178.486 176.300 0.041 0.000 1.127 75 R CA 1.322 57.357 56.100 -0.109 0.000 0.968 75 R CB -0.321 29.730 30.300 -0.416 0.000 0.861 75 R HN 0.323 nan 8.270 nan 0.000 0.440 76 A N 0.872 123.826 122.820 0.223 0.000 1.978 76 A HA -0.167 4.153 4.320 0.000 0.000 0.220 76 A C 2.114 179.806 177.584 0.180 0.000 1.170 76 A CA 1.374 53.610 52.037 0.331 0.000 0.636 76 A CB -0.382 18.792 19.000 0.290 0.000 0.810 76 A HN 0.354 nan 8.150 nan 0.000 0.448 77 R N -0.167 120.398 120.500 0.109 0.000 2.090 77 R HA -0.069 4.271 4.340 0.000 0.000 0.228 77 R C 2.412 178.750 176.300 0.063 0.000 1.110 77 R CA 1.463 57.608 56.100 0.075 0.000 0.973 77 R CB -0.256 30.072 30.300 0.047 0.000 0.869 77 R HN 0.674 nan 8.270 nan 0.000 0.440 78 S N -0.104 115.624 115.700 0.048 0.000 2.603 78 S HA 0.043 4.513 4.470 0.000 0.000 0.220 78 S C 0.652 175.283 174.600 0.051 0.000 0.967 78 S CA -0.084 58.136 58.200 0.033 0.000 0.920 78 S CB 0.194 63.397 63.200 0.005 0.000 0.773 78 S HN 0.146 nan 8.310 nan 0.000 0.529 79 R N -0.279 120.276 120.500 0.092 0.000 2.633 79 R HA 0.277 4.617 4.340 0.000 0.000 0.256 79 R C -1.985 174.432 176.300 0.196 0.000 1.131 79 R CA -0.413 55.763 56.100 0.127 0.000 0.994 79 R CB 0.769 31.137 30.300 0.114 0.000 1.261 79 R HN -0.073 nan 8.270 nan 0.000 0.446 80 K N 2.995 123.502 120.400 0.177 0.000 2.765 80 K HA 0.241 4.561 4.320 0.000 0.000 0.246 80 K C -0.916 175.808 176.600 0.206 0.000 1.254 80 K CA -0.197 56.194 56.287 0.173 0.000 1.219 80 K CB 0.001 32.565 32.500 0.106 0.000 1.747 80 K HN 0.334 nan 8.250 nan 0.000 0.372 81 H N 0.518 119.694 119.070 0.176 0.000 2.771 81 H HA 0.278 4.834 4.556 0.000 0.000 0.361 81 H C -0.663 174.809 175.328 0.240 0.000 1.108 81 H CA -1.003 55.146 56.048 0.167 0.000 1.201 81 H CB 1.189 31.040 29.762 0.148 0.000 1.681 81 H HN 0.291 nan 8.280 nan 0.000 0.534 82 I N 5.695 126.351 120.570 0.143 0.000 2.880 82 I HA 0.002 4.172 4.170 0.000 0.000 0.296 82 I C -0.831 175.561 176.117 0.458 0.000 1.220 82 I CA 0.560 61.980 61.300 0.200 0.000 1.435 82 I CB -0.276 37.759 38.000 0.058 0.000 1.339 82 I HN 0.467 nan 8.210 nan 0.000 0.583 83 F N 4.052 124.181 119.950 0.298 0.000 2.711 83 F HA 0.729 5.256 4.527 0.000 0.000 0.313 83 F C -1.093 174.884 175.800 0.294 0.000 1.141 83 F CA -0.796 57.374 58.000 0.282 0.000 0.941 83 F CB 1.086 40.246 39.000 0.267 0.000 1.349 83 F HN 0.438 nan 8.300 nan 0.000 0.464 84 T N -0.405 114.506 114.554 0.596 0.000 2.887 84 T HA 0.716 5.066 4.350 0.000 0.000 0.288 84 T C -1.364 173.672 174.700 0.559 0.000 1.021 84 T CA -0.553 61.774 62.100 0.379 0.000 1.000 84 T CB 1.860 70.834 68.868 0.177 0.000 1.034 84 T HN 1.059 nan 8.240 nan 0.000 0.467 85 W N 1.042 122.556 121.300 0.357 0.000 2.882 85 W HA 0.644 5.304 4.660 0.000 0.000 0.345 85 W C 0.237 176.854 176.519 0.164 0.000 1.125 85 W CA -1.085 56.447 57.345 0.313 0.000 1.167 85 W CB 0.965 30.682 29.460 0.428 0.000 1.431 85 W HN 0.831 nan 8.180 nan 0.000 0.543 86 S N -1.110 114.776 115.700 0.310 0.000 2.691 86 S HA 0.336 4.806 4.470 0.000 0.000 0.258 86 S C 1.479 176.029 174.600 -0.084 0.000 1.078 86 S CA 0.879 59.113 58.200 0.057 0.000 1.000 86 S CB 0.343 63.588 63.200 0.075 0.000 0.942 86 S HN 1.737 nan 8.310 nan 0.000 0.521 87 G N 1.898 110.542 108.800 -0.260 0.000 2.609 87 G HA2 -0.399 3.561 3.960 0.000 0.000 0.235 87 G HA3 -0.399 3.561 3.960 0.000 0.000 0.235 87 G C 0.841 175.550 174.900 -0.318 0.000 1.177 87 G CA 0.799 45.325 45.100 -0.956 0.000 0.707 87 G HN 0.539 nan 8.290 nan 0.000 0.513 88 E N -0.638 119.477 120.200 -0.141 0.000 2.022 88 E HA 0.034 4.384 4.350 0.000 0.000 0.190 88 E C 1.913 178.530 176.600 0.029 0.000 0.973 88 E CA 0.635 57.013 56.400 -0.037 0.000 0.816 88 E CB -0.114 29.574 29.700 -0.020 0.000 0.781 88 E HN 0.591 nan 8.360 nan 0.000 0.456 89 H N 0.878 119.937 119.070 -0.019 0.000 2.518 89 H HA -0.078 4.478 4.556 0.000 0.000 0.294 89 H C 1.370 176.724 175.328 0.042 0.000 1.083 89 H CA 1.572 57.628 56.048 0.014 0.000 1.264 89 H CB 0.230 30.004 29.762 0.021 0.000 1.370 89 H HN 0.196 nan 8.280 nan 0.000 0.560 90 E N -0.619 119.605 120.200 0.039 0.000 2.364 90 E HA -0.036 4.314 4.350 0.000 0.000 0.196 90 E C 2.114 178.753 176.600 0.064 0.000 0.990 90 E CA -0.019 56.416 56.400 0.058 0.000 0.886 90 E CB 0.168 29.984 29.700 0.194 0.000 0.866 90 E HN 0.380 nan 8.360 nan 0.000 0.493 91 R N 1.486 122.018 120.500 0.054 0.000 2.153 91 R HA -0.164 4.176 4.340 0.000 0.000 0.252 91 R C -0.806 175.523 176.300 0.049 0.000 1.158 91 R CA 1.794 57.942 56.100 0.080 0.000 0.975 91 R CB -0.845 29.487 30.300 0.054 0.000 0.871 91 R HN 0.072 nan 8.270 nan 0.000 0.450 92 P HA -0.160 nan 4.420 nan 0.000 0.212 92 P C 0.432 177.737 177.300 0.008 0.000 1.178 92 P CA 2.072 65.166 63.100 -0.010 0.000 0.915 92 P CB -0.436 31.230 31.700 -0.056 0.000 0.788 93 T N -1.015 113.541 114.554 0.003 0.000 2.595 93 T HA 0.019 4.369 4.350 0.000 0.000 0.339 93 T C 0.777 175.501 174.700 0.040 0.000 1.059 93 T CA -0.628 61.483 62.100 0.018 0.000 1.035 93 T CB -0.727 68.152 68.868 0.019 0.000 1.003 93 T HN 0.215 nan 8.240 nan 0.000 0.540 94 L N 0.038 121.282 121.223 0.035 0.000 2.720 94 L HA 0.346 4.686 4.340 0.000 0.000 0.289 94 L C -0.369 176.534 176.870 0.054 0.000 1.232 94 L CA -0.108 54.754 54.840 0.036 0.000 0.915 94 L CB -1.097 40.976 42.059 0.024 0.000 1.184 94 L HN 1.050 nan 8.230 nan 0.000 0.491 95 S N 1.325 117.057 115.700 0.053 0.000 2.735 95 S HA 0.441 4.911 4.470 0.000 0.000 0.279 95 S C -0.397 174.241 174.600 0.062 0.000 0.989 95 S CA -0.387 57.852 58.200 0.066 0.000 0.883 95 S CB 1.585 64.852 63.200 0.112 0.000 1.117 95 S HN 0.932 nan 8.310 nan 0.000 0.458 96 K N -0.227 120.213 120.400 0.066 0.000 3.172 96 K HA 0.216 4.536 4.320 0.000 0.000 0.237 96 K C -0.117 176.531 176.600 0.080 0.000 2.324 96 K CA 0.428 56.754 56.287 0.064 0.000 1.521 96 K CB -0.623 31.904 32.500 0.044 0.000 2.603 96 K HN 0.408 nan 8.250 nan 0.000 0.537 97 D N 1.198 121.640 120.400 0.071 0.000 2.289 97 D HA 0.004 4.644 4.640 0.000 0.000 0.207 97 D C 1.012 177.385 176.300 0.122 0.000 0.966 97 D CA 0.777 54.835 54.000 0.098 0.000 0.868 97 D CB 0.464 41.308 40.800 0.073 0.000 0.943 97 D HN 0.380 nan 8.370 nan 0.000 0.514 98 E N 0.841 121.086 120.200 0.075 0.000 2.016 98 E HA -0.121 4.229 4.350 0.000 0.000 0.190 98 E C 2.158 178.854 176.600 0.161 0.000 0.985 98 E CA 0.317 56.750 56.400 0.056 0.000 0.802 98 E CB 0.072 29.777 29.700 0.008 0.000 0.762 98 E HN -0.038 nan 8.360 nan 0.000 0.448 99 R N 1.254 121.855 120.500 0.169 0.000 2.119 99 R HA -0.188 4.152 4.340 0.000 0.000 0.246 99 R C 2.026 178.449 176.300 0.206 0.000 1.146 99 R CA 1.867 58.095 56.100 0.212 0.000 0.962 99 R CB -0.565 29.821 30.300 0.144 0.000 0.863 99 R HN 0.202 nan 8.270 nan 0.000 0.442 100 A N 0.063 122.988 122.820 0.175 0.000 1.929 100 A HA -0.134 4.186 4.320 0.000 0.000 0.216 100 A C 2.050 179.762 177.584 0.213 0.000 1.176 100 A CA 1.038 53.177 52.037 0.170 0.000 0.628 100 A CB -0.719 18.372 19.000 0.152 0.000 0.816 100 A HN 0.456 nan 8.150 nan 0.000 0.444 101 F N -0.123 119.860 119.950 0.055 0.000 2.025 101 F HA -0.253 4.274 4.527 0.000 0.000 0.297 101 F C 2.088 177.919 175.800 0.051 0.000 1.132 101 F CA 1.929 59.905 58.000 -0.039 0.000 1.191 101 F CB -0.865 38.004 39.000 -0.218 0.000 0.963 101 F HN 0.287 nan 8.300 nan 0.000 0.481 102 Y N 1.436 121.642 120.300 -0.157 0.000 2.139 102 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 102 Y C 2.385 178.144 175.900 -0.236 0.000 1.179 102 Y CA 1.861 59.799 58.100 -0.269 0.000 1.161 102 Y CB -1.367 37.095 38.460 0.004 0.000 0.970 102 Y HN 0.208 nan 8.280 nan 0.000 0.511 103 D N -1.812 118.639 120.400 0.084 0.000 2.087 103 D HA -0.200 4.440 4.640 0.000 0.000 0.192 103 D C 2.191 178.494 176.300 0.004 0.000 0.993 103 D CA 1.867 55.888 54.000 0.035 0.000 0.828 103 D CB -0.602 40.242 40.800 0.073 0.000 0.968 103 D HN 0.308 nan 8.370 nan 0.000 0.448 104 H N 0.549 119.576 119.070 -0.071 0.000 2.387 104 H HA -0.016 4.540 4.556 0.000 0.000 0.299 104 H C 1.829 176.993 175.328 -0.274 0.000 1.099 104 H CA 1.790 57.828 56.048 -0.016 0.000 1.315 104 H CB -0.563 29.334 29.762 0.225 0.000 1.380 104 H HN 0.086 nan 8.280 nan 0.000 0.513 105 A N -0.489 121.906 122.820 -0.708 0.000 1.883 105 A HA -0.204 4.116 4.320 0.000 0.000 0.217 105 A C 2.760 179.936 177.584 -0.681 0.000 1.186 105 A CA 2.133 53.350 52.037 -1.366 0.000 0.624 105 A CB -1.359 16.996 19.000 -1.075 0.000 0.822 105 A HN 0.531 nan 8.150 nan 0.000 0.444 106 S N 0.195 115.669 115.700 -0.376 0.000 2.400 106 S HA -0.253 4.217 4.470 0.000 0.000 0.234 106 S C 1.243 175.655 174.600 -0.313 0.000 1.049 106 S CA 1.977 60.020 58.200 -0.262 0.000 1.039 106 S CB -0.748 62.354 63.200 -0.163 0.000 0.856 106 S HN 0.567 nan 8.310 nan 0.000 0.465 107 D N -0.086 120.080 120.400 -0.390 0.000 2.403 107 D HA 0.011 4.651 4.640 0.000 0.000 0.227 107 D C 0.067 175.737 176.300 -1.049 0.000 0.995 107 D CA 0.677 54.294 54.000 -0.638 0.000 0.928 107 D CB -0.233 40.168 40.800 -0.666 0.000 0.887 107 D HN 0.557 nan 8.370 nan 0.000 0.529 108 F N -1.563 118.150 119.950 -0.394 0.000 2.815 108 F HA 0.330 4.857 4.527 0.000 0.000 0.335 108 F C 1.595 177.199 175.800 -0.325 0.000 1.179 108 F CA -0.461 57.322 58.000 -0.363 0.000 1.204 108 F CB 0.748 39.481 39.000 -0.445 0.000 1.050 108 F HN -0.068 nan 8.300 nan 0.000 0.510 109 G N 1.156 109.845 108.800 -0.186 0.000 2.168 109 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 109 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 109 G C 0.234 175.019 174.900 -0.192 0.000 0.977 109 G CA 0.092 45.095 45.100 -0.162 0.000 0.659 109 G HN 0.395 nan 8.290 nan 0.000 0.533 110 I N 0.544 120.959 120.570 -0.257 0.000 2.257 110 I HA 0.356 4.526 4.170 0.000 0.000 0.290 110 I C 1.490 177.568 176.117 -0.064 0.000 1.137 110 I CA -0.409 60.761 61.300 -0.215 0.000 1.255 110 I CB 0.611 38.363 38.000 -0.414 0.000 1.485 110 I HN 0.070 nan 8.210 nan 0.000 0.534 111 R N 1.871 122.329 120.500 -0.071 0.000 2.167 111 R HA 0.173 4.514 4.340 0.000 0.000 0.201 111 R C 0.512 176.751 176.300 -0.101 0.000 1.024 111 R CA 0.377 56.435 56.100 -0.069 0.000 1.053 111 R CB 0.499 30.726 30.300 -0.122 0.000 0.987 111 R HN 0.642 nan 8.270 nan 0.000 0.493 112 S N -1.504 113.972 115.700 -0.373 0.000 2.671 112 S HA 0.860 5.330 4.470 0.000 0.000 0.277 112 S C -0.398 173.364 174.600 -1.398 0.000 1.165 112 S CA -0.410 57.268 58.200 -0.870 0.000 0.822 112 S CB 2.414 65.352 63.200 -0.437 0.000 1.150 112 S HN 0.245 nan 8.310 nan 0.000 0.479 113 G N -0.437 107.314 108.800 -1.749 0.000 2.441 113 G HA2 0.526 4.487 3.960 0.000 0.000 0.294 113 G HA3 0.526 4.487 3.960 0.000 0.000 0.294 113 G C -2.150 172.360 174.900 -0.651 0.000 1.393 113 G CA -0.824 43.643 45.100 -1.056 0.000 0.796 113 G HN 0.870 nan 8.290 nan 0.000 0.494 114 I N 0.772 121.233 120.570 -0.180 0.000 2.436 114 I HA 0.503 4.673 4.170 0.000 0.000 0.289 114 I C -0.445 175.713 176.117 0.068 0.000 1.010 114 I CA -0.589 60.716 61.300 0.007 0.000 1.098 114 I CB 2.443 40.542 38.000 0.165 0.000 1.266 114 I HN 0.315 nan 8.210 nan 0.000 0.434 115 T N 6.954 121.452 114.554 -0.094 0.000 2.812 115 T HA 0.581 4.931 4.350 0.000 0.000 0.282 115 T C -0.250 174.306 174.700 -0.240 0.000 0.990 115 T CA -0.315 61.670 62.100 -0.191 0.000 0.960 115 T CB 1.380 70.019 68.868 -0.382 0.000 0.948 115 T HN 0.284 nan 8.240 nan 0.000 0.438 116 I N 6.251 126.841 120.570 0.033 0.000 2.405 116 I HA 0.299 4.469 4.170 0.000 0.000 0.280 116 I C -2.164 174.023 176.117 0.116 0.000 1.027 116 I CA -2.292 59.058 61.300 0.083 0.000 1.161 116 I CB 1.667 39.758 38.000 0.152 0.000 1.300 116 I HN 0.295 nan 8.210 nan 0.000 0.463 117 P HA 0.355 nan 4.420 nan 0.000 0.292 117 P C -0.900 176.462 177.300 0.103 0.000 1.287 117 P CA -0.276 62.907 63.100 0.138 0.000 0.800 117 P CB 2.091 33.915 31.700 0.207 0.000 0.945 118 I N 2.674 123.291 120.570 0.078 0.000 2.569 118 I HA 0.326 4.496 4.170 0.000 0.000 0.296 118 I C 0.552 176.676 176.117 0.011 0.000 1.028 118 I CA -1.365 59.954 61.300 0.033 0.000 1.082 118 I CB 2.061 40.066 38.000 0.008 0.000 1.264 118 I HN 0.357 nan 8.210 nan 0.000 0.429 119 K N 3.623 124.026 120.400 0.005 0.000 2.284 119 K HA 0.294 4.614 4.320 0.000 0.000 0.287 119 K C 0.075 176.653 176.600 -0.036 0.000 1.081 119 K CA 0.034 56.324 56.287 0.004 0.000 0.910 119 K CB 0.641 33.147 32.500 0.010 0.000 1.088 119 K HN 0.712 nan 8.250 nan 0.000 0.478 120 T N 1.885 116.417 114.554 -0.037 0.000 2.888 120 T HA 0.532 4.882 4.350 0.000 0.000 0.283 120 T C -0.396 174.313 174.700 0.014 0.000 1.013 120 T CA -0.459 61.587 62.100 -0.090 0.000 0.938 120 T CB 0.761 69.502 68.868 -0.211 0.000 1.298 120 T HN 0.710 nan 8.240 nan 0.000 0.580 121 A N 1.488 124.353 122.820 0.073 0.000 2.425 121 A HA 0.388 4.708 4.320 0.000 0.000 0.242 121 A C 0.698 178.287 177.584 0.007 0.000 1.077 121 A CA -0.222 51.861 52.037 0.076 0.000 0.781 121 A CB -0.406 18.679 19.000 0.141 0.000 1.020 121 A HN 0.962 nan 8.150 nan 0.000 0.494 122 N N -0.043 118.584 118.700 -0.122 0.000 2.735 122 N HA -0.213 4.527 4.740 0.000 0.000 0.248 122 N C 0.884 175.955 175.510 -0.730 0.000 1.083 122 N CA 2.179 55.015 53.050 -0.356 0.000 0.703 122 N CB -1.512 36.789 38.487 -0.311 0.000 1.005 122 N HN 2.108 nan 8.380 nan 0.000 0.550 123 G N -2.162 106.392 108.800 -0.410 0.000 2.168 123 G HA2 -0.358 3.602 3.960 0.000 0.000 0.263 123 G HA3 -0.358 3.602 3.960 0.000 0.000 0.263 123 G C 0.213 174.948 174.900 -0.275 0.000 0.977 123 G CA 0.739 45.630 45.100 -0.349 0.000 0.659 123 G HN 0.399 nan 8.290 nan 0.000 0.533 132 S N 0.465 116.172 115.700 0.012 0.000 2.501 132 S HA 0.523 4.993 4.470 0.000 0.000 0.301 132 S C 0.528 175.054 174.600 -0.124 0.000 1.096 132 S CA 0.163 58.348 58.200 -0.025 0.000 1.063 132 S CB 0.991 64.141 63.200 -0.083 0.000 1.042 132 S HN 0.899 nan 8.310 nan 0.000 0.494 133 D N 3.180 123.512 120.400 -0.113 0.000 2.349 133 D HA 0.057 4.697 4.640 0.000 0.000 0.224 133 D C 0.086 176.313 176.300 -0.122 0.000 1.029 133 D CA 0.334 54.261 54.000 -0.122 0.000 0.879 133 D CB -0.001 40.734 40.800 -0.108 0.000 0.906 133 D HN 0.352 nan 8.370 nan 0.000 0.528 134 K N 1.234 121.556 120.400 -0.130 0.000 2.126 134 K HA 0.169 4.489 4.320 0.000 0.000 0.257 134 K C -1.487 175.042 176.600 -0.118 0.000 1.007 134 K CA -1.714 54.503 56.287 -0.117 0.000 0.928 134 K CB 1.169 33.599 32.500 -0.118 0.000 1.013 134 K HN -0.134 nan 8.250 nan 0.000 0.473 135 P HA -0.175 nan 4.420 nan 0.000 0.215 135 P C 0.493 177.738 177.300 -0.092 0.000 1.157 135 P CA 1.543 64.593 63.100 -0.084 0.000 0.874 135 P CB 0.062 31.727 31.700 -0.057 0.000 0.790 136 V N -4.538 115.321 119.914 -0.092 0.000 3.103 136 V HA 0.592 4.712 4.120 0.000 0.000 0.311 136 V C -0.800 175.233 176.094 -0.101 0.000 1.322 136 V CA -1.469 60.772 62.300 -0.098 0.000 1.063 136 V CB 2.022 33.798 31.823 -0.079 0.000 1.090 136 V HN -0.219 nan 8.190 nan 0.000 0.462 137 I N 1.835 122.353 120.570 -0.086 0.000 2.411 137 I HA 0.483 4.653 4.170 0.000 0.000 0.284 137 I C -1.353 174.753 176.117 -0.018 0.000 1.012 137 I CA -0.076 61.194 61.300 -0.050 0.000 1.119 137 I CB 1.496 39.476 38.000 -0.033 0.000 1.261 137 I HN 0.728 nan 8.210 nan 0.000 0.448 138 D N 8.083 128.476 120.400 -0.012 0.000 2.256 138 D HA 0.547 5.187 4.640 0.000 0.000 0.240 138 D C -1.106 175.215 176.300 0.035 0.000 1.062 138 D CA -0.216 53.785 54.000 0.002 0.000 0.832 138 D CB 1.738 42.530 40.800 -0.013 0.000 1.135 138 D HN 0.353 nan 8.370 nan 0.000 0.484 139 L N 3.233 124.489 121.223 0.055 0.000 2.365 139 L HA 0.252 4.592 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 54.026 54.840 0.083 0.000 0.819 139 L CB 2.004 44.137 42.059 0.123 0.000 1.284 139 L HN 0.317 nan 8.230 nan 0.000 0.418 140 D N 1.188 121.628 120.400 0.066 0.000 2.104 140 D HA -0.073 4.567 4.640 0.000 0.000 0.194 140 D C 0.440 176.768 176.300 0.047 0.000 0.994 140 D CA 1.719 55.749 54.000 0.050 0.000 0.830 140 D CB 0.406 41.238 40.800 0.053 0.000 0.959 140 D HN 0.373 nan 8.370 nan 0.000 0.452 141 R N -0.161 120.373 120.500 0.057 0.000 2.750 141 R HA 0.341 4.681 4.340 0.000 0.000 0.281 141 R C -0.716 175.613 176.300 0.047 0.000 0.972 141 R CA -0.737 55.388 56.100 0.041 0.000 0.912 141 R CB 1.915 32.231 30.300 0.026 0.000 1.187 141 R HN 0.104 nan 8.270 nan 0.000 0.464 142 E N 2.957 123.179 120.200 0.037 0.000 2.354 142 E HA 0.191 4.541 4.350 0.000 0.000 0.269 142 E C -0.376 176.227 176.600 0.004 0.000 1.036 142 E CA -0.425 56.003 56.400 0.045 0.000 0.876 142 E CB 0.882 30.615 29.700 0.054 0.000 1.009 142 E HN 0.352 nan 8.360 nan 0.000 0.416 143 I N 2.015 122.585 120.570 -0.000 0.000 2.529 143 I HA -0.016 4.154 4.170 0.000 0.000 0.284 143 I C 0.436 176.497 176.117 -0.095 0.000 1.082 143 I CA -0.412 60.823 61.300 -0.108 0.000 1.406 143 I CB 0.447 38.377 38.000 -0.117 0.000 1.405 143 I HN 0.624 nan 8.210 nan 0.000 0.548 144 D N 5.232 125.541 120.400 -0.151 0.000 2.389 144 D HA 0.100 4.740 4.640 0.000 0.000 0.263 144 D C 0.942 177.164 176.300 -0.130 0.000 1.255 144 D CA 0.177 54.108 54.000 -0.115 0.000 0.914 144 D CB 1.370 42.093 40.800 -0.129 0.000 1.116 144 D HN 0.627 nan 8.370 nan 0.000 0.502 145 A N 3.674 126.425 122.820 -0.116 0.000 1.917 145 A HA -0.184 4.136 4.320 0.000 0.000 0.219 145 A C 2.313 179.776 177.584 -0.201 0.000 1.182 145 A CA 1.591 53.484 52.037 -0.239 0.000 0.633 145 A CB -0.580 18.154 19.000 -0.442 0.000 0.819 145 A HN 0.531 nan 8.150 nan 0.000 0.448 146 V N -0.422 119.411 119.914 -0.135 0.000 2.358 146 V HA -0.217 3.903 4.120 0.000 0.000 0.246 146 V C 3.024 179.053 176.094 -0.109 0.000 1.047 146 V CA 1.894 64.132 62.300 -0.103 0.000 1.035 146 V CB -1.145 30.638 31.823 -0.067 0.000 0.658 146 V HN 0.644 nan 8.190 nan 0.000 0.452 147 A N 0.011 122.754 122.820 -0.128 0.000 1.873 147 A HA -0.083 4.237 4.320 0.000 0.000 0.215 147 A C 2.465 179.951 177.584 -0.164 0.000 1.186 147 A CA 1.967 53.916 52.037 -0.147 0.000 0.616 147 A CB -0.885 18.006 19.000 -0.182 0.000 0.823 147 A HN 0.549 nan 8.150 nan 0.000 0.442 148 A N 0.127 122.838 122.820 -0.181 0.000 1.873 148 A HA 0.009 4.329 4.320 0.000 0.000 0.218 148 A C 2.560 180.078 177.584 -0.110 0.000 1.193 148 A CA 2.764 54.703 52.037 -0.163 0.000 0.629 148 A CB -1.292 17.631 19.000 -0.129 0.000 0.826 148 A HN 1.205 nan 8.150 nan 0.000 0.447 149 A N -0.269 122.492 122.820 -0.099 0.000 1.873 149 A HA 0.034 4.354 4.320 0.000 0.000 0.218 149 A C 2.574 180.120 177.584 -0.064 0.000 1.193 149 A CA 2.805 54.802 52.037 -0.067 0.000 0.629 149 A CB -1.265 17.693 19.000 -0.069 0.000 0.826 149 A HN 1.295 nan 8.150 nan 0.000 0.447 150 A N -0.647 122.127 122.820 -0.077 0.000 1.940 150 A HA -0.133 4.187 4.320 0.000 0.000 0.219 150 A C 2.454 179.985 177.584 -0.088 0.000 1.176 150 A CA 2.790 54.783 52.037 -0.073 0.000 0.631 150 A CB -1.369 17.586 19.000 -0.075 0.000 0.814 150 A HN 0.849 nan 8.150 nan 0.000 0.446 151 T N -2.510 111.974 114.554 -0.116 0.000 2.851 151 T HA -0.005 4.345 4.350 0.000 0.000 0.262 151 T C 1.713 176.318 174.700 -0.158 0.000 1.043 151 T CA 1.100 63.113 62.100 -0.145 0.000 1.140 151 T CB -0.303 68.458 68.868 -0.177 0.000 0.872 151 T HN 0.149 nan 8.240 nan 0.000 0.446 152 I N 2.565 123.059 120.570 -0.127 0.000 2.394 152 I HA 0.041 4.211 4.170 0.000 0.000 0.251 152 I C 2.862 178.961 176.117 -0.030 0.000 1.136 152 I CA 1.038 62.281 61.300 -0.096 0.000 1.425 152 I CB -1.831 36.172 38.000 0.006 0.000 1.079 152 I HN 0.473 nan 8.210 nan 0.000 0.425 153 G N 0.191 108.974 108.800 -0.029 0.000 2.418 153 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 153 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 153 G C 1.556 176.438 174.900 -0.029 0.000 1.158 153 G CA 0.292 45.393 45.100 0.003 0.000 0.771 153 G HN 0.426 nan 8.290 nan 0.000 0.545 154 Q N -0.439 119.307 119.800 -0.090 0.000 2.119 154 Q HA 0.025 4.365 4.340 0.000 0.000 0.201 154 Q C 2.557 178.423 176.000 -0.223 0.000 0.972 154 Q CA 0.587 56.306 55.803 -0.140 0.000 0.847 154 Q CB -0.089 28.569 28.738 -0.133 0.000 0.903 154 Q HN 0.361 nan 8.270 nan 0.000 0.433 155 I N 0.230 120.660 120.570 -0.233 0.000 2.202 155 I HA -0.239 3.932 4.170 0.000 0.000 0.242 155 I C 2.393 178.284 176.117 -0.377 0.000 1.091 155 I CA 1.683 62.787 61.300 -0.326 0.000 1.368 155 I CB -1.063 36.697 38.000 -0.400 0.000 1.058 155 I HN 0.308 nan 8.210 nan 0.000 0.410 156 H N 1.690 120.592 119.070 -0.279 0.000 2.289 156 H HA -0.172 4.384 4.556 0.000 0.000 0.296 156 H C 2.149 177.262 175.328 -0.358 0.000 1.091 156 H CA 2.446 58.361 56.048 -0.220 0.000 1.274 156 H CB -0.075 29.683 29.762 -0.006 0.000 1.364 156 H HN 0.254 nan 8.280 nan 0.000 0.490 157 A N 0.672 123.147 122.820 -0.575 0.000 1.865 157 A HA -0.232 4.088 4.320 0.000 0.000 0.217 157 A C 2.471 179.235 177.584 -1.367 0.000 1.191 157 A CA 2.059 53.575 52.037 -0.869 0.000 0.623 157 A CB -0.814 17.887 19.000 -0.499 0.000 0.826 157 A HN 0.479 nan 8.150 nan 0.000 0.444 158 R N 0.262 120.225 120.500 -0.895 0.000 2.096 158 R HA -0.106 4.234 4.340 0.000 0.000 0.240 158 R C 1.794 177.736 176.300 -0.596 0.000 1.139 158 R CA 2.112 57.789 56.100 -0.705 0.000 0.952 158 R CB -0.865 29.189 30.300 -0.411 0.000 0.854 158 R HN 0.585 nan 8.270 nan 0.000 0.436 159 I N 0.400 120.616 120.570 -0.590 0.000 2.226 159 I HA -0.294 3.876 4.170 0.000 0.000 0.245 159 I C 2.327 178.225 176.117 -0.365 0.000 1.100 159 I CA 1.676 62.695 61.300 -0.468 0.000 1.374 159 I CB -0.481 37.130 38.000 -0.649 0.000 1.057 159 I HN 0.391 nan 8.210 nan 0.000 0.413 160 S N 1.117 116.509 115.700 -0.514 0.000 2.382 160 S HA -0.174 4.296 4.470 0.000 0.000 0.228 160 S C 2.020 176.617 174.600 -0.004 0.000 1.027 160 S CA 1.075 59.101 58.200 -0.289 0.000 0.991 160 S CB -1.087 61.873 63.200 -0.400 0.000 0.823 160 S HN 0.485 nan 8.310 nan 0.000 0.469 161 F N 1.782 121.644 119.950 -0.148 0.000 2.451 161 F HA 0.182 4.709 4.527 0.000 0.000 0.299 161 F C 1.098 176.855 175.800 -0.073 0.000 1.101 161 F CA -0.424 57.518 58.000 -0.096 0.000 1.436 161 F CB -0.423 38.515 39.000 -0.103 0.000 1.074 161 F HN 0.138 nan 8.300 nan 0.000 0.553 162 L N 1.293 122.562 121.223 0.077 0.000 2.554 162 L HA 0.018 4.358 4.340 0.000 0.000 0.293 162 L C 0.449 177.357 176.870 0.065 0.000 1.252 162 L CA 0.733 55.596 54.840 0.038 0.000 0.862 162 L CB 0.255 42.308 42.059 -0.011 0.000 1.113 162 L HN 0.240 nan 8.230 nan 0.000 0.510 163 R N 0.632 121.173 120.500 0.068 0.000 2.774 163 R HA 0.260 4.600 4.340 0.000 0.000 0.279 163 R C -0.956 175.397 176.300 0.088 0.000 1.022 163 R CA -0.655 55.490 56.100 0.074 0.000 0.855 163 R CB 1.321 31.663 30.300 0.069 0.000 1.279 163 R HN 0.608 nan 8.270 nan 0.000 0.485 172 A N 2.340 124.924 122.820 -0.393 0.000 2.527 172 A HA 0.547 4.867 4.320 0.000 0.000 0.313 172 A C 0.021 177.555 177.584 -0.084 0.000 1.410 172 A CA -0.326 51.555 52.037 -0.259 0.000 1.060 172 A CB -0.694 18.229 19.000 -0.129 0.000 1.137 172 A HN 0.882 nan 8.150 nan 0.000 0.542 173 W N 1.851 123.177 121.300 0.044 0.000 2.317 173 W HA 0.252 4.912 4.660 0.000 0.000 0.350 173 W C 0.318 176.870 176.519 0.056 0.000 1.258 173 W CA -0.466 56.907 57.345 0.045 0.000 1.336 173 W CB 0.326 29.800 29.460 0.022 0.000 1.201 173 W HN 0.419 nan 8.180 nan 0.000 0.599 174 L N 2.038 123.473 121.223 0.353 0.000 2.357 174 L HA 0.210 4.550 4.340 0.000 0.000 0.273 174 L C 0.134 177.082 176.870 0.130 0.000 1.080 174 L CA -1.068 53.898 54.840 0.211 0.000 0.803 174 L CB 0.508 42.672 42.059 0.176 0.000 1.174 174 L HN 0.419 nan 8.230 nan 0.000 0.443 175 D N 1.653 122.099 120.400 0.077 0.000 2.341 175 D HA 0.128 4.768 4.640 0.000 0.000 0.245 175 D C -1.786 174.496 176.300 -0.030 0.000 1.106 175 D CA -1.633 52.383 54.000 0.028 0.000 0.905 175 D CB 0.374 41.186 40.800 0.019 0.000 1.202 175 D HN 0.214 nan 8.370 nan 0.000 0.426 176 P HA -0.333 nan 4.420 nan 0.000 0.222 176 P C 0.840 178.034 177.300 -0.177 0.000 1.155 176 P CA 1.833 64.874 63.100 -0.100 0.000 0.890 176 P CB 0.154 31.809 31.700 -0.076 0.000 0.790 177 K N -0.129 120.128 120.400 -0.239 0.000 1.991 177 K HA -0.111 4.209 4.320 0.000 0.000 0.207 177 K C 2.345 178.632 176.600 -0.522 0.000 1.045 177 K CA 1.304 57.248 56.287 -0.572 0.000 0.937 177 K CB -0.378 31.787 32.500 -0.558 0.000 0.720 177 K HN 0.222 nan 8.250 nan 0.000 0.438 178 E N 0.883 120.957 120.200 -0.209 0.000 2.086 178 E HA -0.277 4.073 4.350 0.000 0.000 0.200 178 E C 2.070 178.661 176.600 -0.015 0.000 1.012 178 E CA 1.439 57.819 56.400 -0.034 0.000 0.812 178 E CB -0.260 29.468 29.700 0.047 0.000 0.743 178 E HN 0.343 nan 8.360 nan 0.000 0.453 179 A N 1.374 124.165 122.820 -0.048 0.000 1.841 179 A HA -0.250 4.070 4.320 0.000 0.000 0.216 179 A C 2.573 180.120 177.584 -0.061 0.000 1.199 179 A CA 2.826 54.837 52.037 -0.044 0.000 0.621 179 A CB -1.463 17.496 19.000 -0.068 0.000 0.835 179 A HN 0.447 nan 8.150 nan 0.000 0.445 180 T N -2.676 111.815 114.554 -0.105 0.000 2.720 180 T HA -0.232 4.118 4.350 0.000 0.000 0.268 180 T C 1.849 176.634 174.700 0.141 0.000 1.037 180 T CA 1.672 63.730 62.100 -0.070 0.000 1.144 180 T CB -0.813 68.031 68.868 -0.041 0.000 0.864 180 T HN 0.583 nan 8.240 nan 0.000 0.444 181 Y N 0.610 120.975 120.300 0.108 0.000 2.145 181 Y HA 0.010 4.560 4.550 0.000 0.000 0.286 181 Y C 2.613 178.606 175.900 0.155 0.000 1.145 181 Y CA 0.330 58.548 58.100 0.197 0.000 1.148 181 Y CB -0.297 38.242 38.460 0.132 0.000 0.981 181 Y HN 0.169 nan 8.280 nan 0.000 0.507 182 L N 0.880 122.243 121.223 0.233 0.000 2.131 182 L HA -0.195 4.145 4.340 0.000 0.000 0.210 182 L C 2.156 179.076 176.870 0.084 0.000 1.092 182 L CA 1.581 56.502 54.840 0.135 0.000 0.759 182 L CB -0.512 41.592 42.059 0.074 0.000 0.903 182 L HN 0.042 nan 8.230 nan 0.000 0.435 183 R N -2.199 118.305 120.500 0.007 0.000 2.148 183 R HA -0.173 4.167 4.340 0.000 0.000 0.227 183 R C 2.047 178.307 176.300 -0.067 0.000 1.103 183 R CA 1.785 57.828 56.100 -0.095 0.000 0.983 183 R CB -0.396 29.762 30.300 -0.237 0.000 0.874 183 R HN 0.469 nan 8.270 nan 0.000 0.451 184 W N 0.373 121.709 121.300 0.060 0.000 2.441 184 W HA -0.043 4.617 4.660 0.000 0.000 0.302 184 W C 1.915 178.455 176.519 0.035 0.000 1.191 184 W CA -0.171 57.202 57.345 0.047 0.000 1.327 184 W CB -0.020 29.473 29.460 0.055 0.000 1.128 184 W HN -0.063 nan 8.180 nan 0.000 0.522 185 I N 0.765 121.507 120.570 0.287 0.000 2.248 185 I HA -0.318 3.852 4.170 0.000 0.000 0.248 185 I C 2.387 178.579 176.117 0.125 0.000 1.107 185 I CA 1.857 63.259 61.300 0.170 0.000 1.373 185 I CB -1.876 36.201 38.000 0.130 0.000 1.055 185 I HN -0.005 nan 8.210 nan 0.000 0.418 186 A N -0.280 122.601 122.820 0.102 0.000 2.172 186 A HA -0.030 4.290 4.320 0.000 0.000 0.216 186 A C 2.075 179.698 177.584 0.066 0.000 1.154 186 A CA 0.896 52.969 52.037 0.060 0.000 0.701 186 A CB -0.358 18.656 19.000 0.023 0.000 0.789 186 A HN 0.285 nan 8.150 nan 0.000 0.465 187 V N -1.492 118.490 119.914 0.113 0.000 3.319 187 V HA 0.392 4.512 4.120 0.000 0.000 0.317 187 V C 1.586 177.760 176.094 0.134 0.000 1.411 187 V CA 0.752 63.126 62.300 0.124 0.000 1.112 187 V CB -0.368 31.554 31.823 0.165 0.000 1.031 187 V HN 0.899 nan 8.190 nan 0.000 0.448 188 G N 0.373 109.243 108.800 0.116 0.000 2.258 188 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 188 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 188 G C 0.464 175.411 174.900 0.080 0.000 1.006 188 G CA -0.154 44.998 45.100 0.087 0.000 0.620 188 G HN 0.372 nan 8.290 nan 0.000 0.511 189 K N 1.971 122.436 120.400 0.108 0.000 2.494 189 K HA 0.339 4.659 4.320 0.000 0.000 0.273 189 K C 1.188 177.808 176.600 0.032 0.000 0.970 189 K CA 1.055 57.362 56.287 0.035 0.000 0.963 189 K CB 0.278 32.767 32.500 -0.018 0.000 0.913 189 K HN 0.723 nan 8.250 nan 0.000 0.502 193 E N 1.450 121.612 120.200 -0.064 0.000 2.107 193 E HA -0.009 4.341 4.350 0.000 0.000 0.191 193 E C 2.034 178.483 176.600 -0.252 0.000 0.982 193 E CA 1.447 57.761 56.400 -0.144 0.000 0.809 193 E CB 0.107 29.719 29.700 -0.146 0.000 0.756 193 E HN 0.386 nan 8.360 nan 0.000 0.459 194 I N 1.362 121.777 120.570 -0.258 0.000 2.142 194 I HA -0.285 3.885 4.170 0.000 0.000 0.240 194 I C 2.644 178.584 176.117 -0.295 0.000 1.078 194 I CA 1.048 62.125 61.300 -0.372 0.000 1.343 194 I CB -0.409 37.435 38.000 -0.260 0.000 1.046 194 I HN 0.069 nan 8.210 nan 0.000 0.405 195 A N 0.335 123.025 122.820 -0.216 0.000 1.917 195 A HA -0.330 3.990 4.320 0.000 0.000 0.219 195 A C 1.937 179.468 177.584 -0.088 0.000 1.182 195 A CA 2.552 54.505 52.037 -0.140 0.000 0.633 195 A CB -0.942 18.027 19.000 -0.052 0.000 0.819 195 A HN 0.436 nan 8.150 nan 0.000 0.448 196 D N -0.916 119.424 120.400 -0.101 0.000 2.117 196 D HA -0.107 4.534 4.640 0.000 0.000 0.197 196 D C 1.878 178.121 176.300 -0.096 0.000 0.987 196 D CA 1.585 55.534 54.000 -0.084 0.000 0.829 196 D CB 0.036 40.780 40.800 -0.094 0.000 0.961 196 D HN 0.231 nan 8.370 nan 0.000 0.460 197 V N 0.647 120.455 119.914 -0.178 0.000 2.453 197 V HA -0.100 4.020 4.120 0.000 0.000 0.247 197 V C 1.992 178.069 176.094 -0.028 0.000 1.048 197 V CA 1.250 63.452 62.300 -0.164 0.000 1.049 197 V CB -0.347 31.226 31.823 -0.417 0.000 0.672 197 V HN 0.168 nan 8.190 nan 0.000 0.457 198 E N 0.434 120.628 120.200 -0.009 0.000 2.371 198 E HA 0.094 4.444 4.350 0.000 0.000 0.194 198 E C 1.752 178.384 176.600 0.054 0.000 1.012 198 E CA 0.850 57.301 56.400 0.085 0.000 0.860 198 E CB -0.110 29.709 29.700 0.199 0.000 0.811 198 E HN 0.665 nan 8.360 nan 0.000 0.502 199 G N 1.422 110.256 108.800 0.057 0.000 2.248 199 G HA2 -0.228 3.732 3.960 0.000 0.000 0.263 199 G HA3 -0.228 3.732 3.960 0.000 0.000 0.263 199 G C 0.273 175.281 174.900 0.180 0.000 1.082 199 G CA 0.464 45.624 45.100 0.100 0.000 0.863 199 G HN 0.299 nan 8.290 nan 0.000 0.495 200 V N -4.468 115.516 119.914 0.116 0.000 3.141 200 V HA 0.902 5.022 4.120 0.000 0.000 0.312 200 V C 0.126 176.246 176.094 0.044 0.000 1.157 200 V CA -1.976 60.389 62.300 0.108 0.000 1.041 200 V CB 1.891 33.821 31.823 0.179 0.000 1.071 200 V HN 0.182 nan 8.190 nan 0.000 0.441 201 K N 1.237 121.662 120.400 0.042 0.000 2.401 201 K HA 0.118 4.438 4.320 0.000 0.000 0.278 201 K C 0.509 177.135 176.600 0.045 0.000 1.018 201 K CA 0.224 56.540 56.287 0.049 0.000 0.981 201 K CB 0.560 33.088 32.500 0.047 0.000 0.933 201 K HN 1.004 nan 8.250 nan 0.000 0.477 202 Y N 4.007 124.281 120.300 -0.043 0.000 2.151 202 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 202 Y C 1.369 177.246 175.900 -0.039 0.000 1.166 202 Y CA 1.892 59.956 58.100 -0.059 0.000 1.163 202 Y CB -0.008 38.423 38.460 -0.048 0.000 0.974 202 Y HN 0.578 nan 8.280 nan 0.000 0.511 203 N N -0.078 118.643 118.700 0.034 0.000 2.364 203 N HA -0.193 4.547 4.740 0.000 0.000 0.183 203 N C 2.070 177.517 175.510 -0.105 0.000 1.022 203 N CA 1.227 54.236 53.050 -0.068 0.000 0.883 203 N CB -0.340 38.188 38.487 0.069 0.000 0.965 203 N HN 0.467 nan 8.380 nan 0.000 0.438 204 S N 0.488 116.153 115.700 -0.059 0.000 2.338 204 S HA -0.061 4.409 4.470 0.000 0.000 0.218 204 S C 2.137 176.732 174.600 -0.008 0.000 1.032 204 S CA 1.026 59.234 58.200 0.013 0.000 0.999 204 S CB -0.307 62.939 63.200 0.077 0.000 0.905 204 S HN 0.039 nan 8.310 nan 0.000 0.439 205 V N 2.925 122.721 119.914 -0.198 0.000 2.287 205 V HA -0.165 3.955 4.120 0.000 0.000 0.248 205 V C 2.842 178.804 176.094 -0.219 0.000 1.053 205 V CA 2.105 64.203 62.300 -0.337 0.000 1.027 205 V CB -0.876 30.621 31.823 -0.543 0.000 0.646 205 V HN 0.432 nan 8.190 nan 0.000 0.447 206 R N -0.174 120.072 120.500 -0.424 0.000 2.094 206 R HA -0.182 4.158 4.340 0.000 0.000 0.239 206 R C 2.249 178.467 176.300 -0.137 0.000 1.137 206 R CA 2.156 58.022 56.100 -0.391 0.000 0.943 206 R CB -0.592 29.344 30.300 -0.606 0.000 0.850 206 R HN 0.455 nan 8.270 nan 0.000 0.433 207 V N 1.563 121.430 119.914 -0.079 0.000 2.244 207 V HA -0.244 3.876 4.120 0.000 0.000 0.244 207 V C 2.526 178.645 176.094 0.042 0.000 1.042 207 V CA 1.601 63.898 62.300 -0.003 0.000 1.006 207 V CB -0.472 31.359 31.823 0.014 0.000 0.641 207 V HN 0.249 nan 8.190 nan 0.000 0.446 208 K N 0.014 120.468 120.400 0.092 0.000 2.077 208 K HA -0.193 4.127 4.320 0.000 0.000 0.213 208 K C 2.053 178.727 176.600 0.123 0.000 1.051 208 K CA 1.752 58.120 56.287 0.135 0.000 0.929 208 K CB -0.819 31.838 32.500 0.261 0.000 0.715 208 K HN 0.402 nan 8.250 nan 0.000 0.451 209 L N 0.464 121.761 121.223 0.122 0.000 2.072 209 L HA -0.153 4.187 4.340 0.000 0.000 0.205 209 L C 2.514 179.432 176.870 0.081 0.000 1.079 209 L CA 1.278 56.183 54.840 0.107 0.000 0.752 209 L CB -0.426 41.687 42.059 0.091 0.000 0.906 209 L HN 0.233 nan 8.230 nan 0.000 0.436 210 R N 0.276 120.808 120.500 0.053 0.000 2.120 210 R HA -0.146 4.194 4.340 0.000 0.000 0.234 210 R C 1.816 178.149 176.300 0.055 0.000 1.123 210 R CA 1.229 57.357 56.100 0.048 0.000 0.975 210 R CB -0.607 29.711 30.300 0.030 0.000 0.866 210 R HN 0.390 nan 8.270 nan 0.000 0.446 211 E N 1.499 121.732 120.200 0.055 0.000 2.047 211 E HA -0.039 4.311 4.350 0.000 0.000 0.191 211 E C 1.076 177.715 176.600 0.065 0.000 0.987 211 E CA 0.764 57.193 56.400 0.047 0.000 0.799 211 E CB -0.153 29.572 29.700 0.042 0.000 0.752 211 E HN 0.460 nan 8.360 nan 0.000 0.449 215 R N 0.419 120.887 120.500 -0.054 0.000 2.119 215 R HA -0.088 4.252 4.340 0.000 0.000 0.246 215 R C 1.351 177.443 176.300 -0.347 0.000 1.146 215 R CA 2.601 58.558 56.100 -0.238 0.000 0.962 215 R CB -0.320 29.760 30.300 -0.366 0.000 0.863 215 R HN 0.240 nan 8.270 nan 0.000 0.442 216 F N -0.345 119.578 119.950 -0.045 0.000 2.754 216 F HA 0.162 4.689 4.527 0.000 0.000 0.297 216 F C 0.191 175.935 175.800 -0.093 0.000 1.122 216 F CA 0.429 58.386 58.000 -0.071 0.000 1.400 216 F CB 0.145 39.089 39.000 -0.094 0.000 1.117 216 F HN 0.109 nan 8.300 nan 0.000 0.587 217 D N 0.989 121.430 120.400 0.068 0.000 2.848 217 D HA -0.135 4.505 4.640 0.000 0.000 0.245 217 D C -0.880 175.409 176.300 -0.018 0.000 1.122 217 D CA 0.589 54.602 54.000 0.022 0.000 0.769 217 D CB -0.705 40.101 40.800 0.011 0.000 1.025 217 D HN 0.142 nan 8.370 nan 0.000 0.423 218 V N -0.929 118.962 119.914 -0.038 0.000 2.876 218 V HA 0.774 4.894 4.120 0.000 0.000 0.312 218 V C 0.930 177.043 176.094 0.031 0.000 1.085 218 V CA -0.924 61.300 62.300 -0.126 0.000 0.945 218 V CB 2.154 33.725 31.823 -0.421 0.000 1.017 218 V HN 0.043 nan 8.190 nan 0.000 0.428 219 R N 1.765 122.337 120.500 0.119 0.000 2.317 219 R HA 0.383 4.723 4.340 0.000 0.000 0.208 219 R C 0.608 176.967 176.300 0.098 0.000 0.914 219 R CA 0.775 56.935 56.100 0.100 0.000 1.060 219 R CB 0.020 30.377 30.300 0.095 0.000 1.015 219 R HN 1.092 nan 8.270 nan 0.000 0.498 220 S N -2.020 113.754 115.700 0.125 0.000 2.556 220 S HA 0.369 4.840 4.470 0.000 0.000 0.271 220 S C 0.221 174.882 174.600 0.101 0.000 1.135 220 S CA -1.031 57.230 58.200 0.101 0.000 0.858 220 S CB 2.041 65.296 63.200 0.092 0.000 1.114 220 S HN -0.217 nan 8.310 nan 0.000 0.468 221 K N 1.444 121.888 120.400 0.075 0.000 2.063 221 K HA -0.084 4.236 4.320 0.000 0.000 0.208 221 K C 2.347 178.987 176.600 0.068 0.000 1.048 221 K CA 1.782 58.109 56.287 0.066 0.000 0.928 221 K CB -1.221 31.315 32.500 0.060 0.000 0.713 221 K HN 0.819 nan 8.250 nan 0.000 0.442 222 A N 0.849 123.709 122.820 0.068 0.000 1.917 222 A HA -0.261 4.059 4.320 0.000 0.000 0.219 222 A C 2.146 179.782 177.584 0.087 0.000 1.182 222 A CA 2.049 54.120 52.037 0.056 0.000 0.633 222 A CB -0.910 18.110 19.000 0.033 0.000 0.819 222 A HN 0.524 nan 8.150 nan 0.000 0.448 223 H N -1.557 117.509 119.070 -0.007 0.000 2.321 223 H HA -0.105 4.451 4.556 0.000 0.000 0.300 223 H C 2.044 177.339 175.328 -0.055 0.000 1.087 223 H CA 1.293 57.329 56.048 -0.020 0.000 1.319 223 H CB -0.046 29.715 29.762 -0.001 0.000 1.379 223 H HN 0.376 nan 8.280 nan 0.000 0.501 224 L N 0.512 121.768 121.223 0.055 0.000 2.042 224 L HA -0.180 4.160 4.340 0.000 0.000 0.210 224 L C 2.236 179.050 176.870 -0.093 0.000 1.076 224 L CA 2.039 56.822 54.840 -0.095 0.000 0.749 224 L CB -0.802 41.231 42.059 -0.043 0.000 0.893 224 L HN 0.278 nan 8.230 nan 0.000 0.432 225 T N -0.215 114.331 114.554 -0.014 0.000 2.674 225 T HA -0.145 4.205 4.350 0.000 0.000 0.265 225 T C 1.913 176.602 174.700 -0.019 0.000 1.039 225 T CA 1.397 63.489 62.100 -0.013 0.000 1.150 225 T CB -0.652 68.225 68.868 0.015 0.000 0.864 225 T HN 0.529 nan 8.240 nan 0.000 0.427 226 A N 2.255 125.081 122.820 0.011 0.000 1.851 226 A HA -0.061 4.259 4.320 0.000 0.000 0.216 226 A C 2.305 179.885 177.584 -0.007 0.000 1.195 226 A CA 1.334 53.379 52.037 0.013 0.000 0.622 226 A CB -1.085 17.934 19.000 0.033 0.000 0.831 226 A HN 0.401 nan 8.150 nan 0.000 0.444 227 L N -0.314 120.904 121.223 -0.008 0.000 1.990 227 L HA -0.244 4.096 4.340 0.000 0.000 0.213 227 L C 2.766 179.533 176.870 -0.172 0.000 1.072 227 L CA 2.818 57.601 54.840 -0.095 0.000 0.755 227 L CB -1.387 40.548 42.059 -0.206 0.000 0.889 227 L HN 0.444 nan 8.230 nan 0.000 0.432 228 A N -0.120 122.563 122.820 -0.229 0.000 1.908 228 A HA -0.223 4.097 4.320 0.000 0.000 0.218 228 A C 2.233 179.777 177.584 -0.067 0.000 1.181 228 A CA 1.931 53.856 52.037 -0.187 0.000 0.627 228 A CB -0.614 18.289 19.000 -0.162 0.000 0.818 228 A HN 0.541 nan 8.150 nan 0.000 0.445 229 I N -1.214 119.328 120.570 -0.046 0.000 2.163 229 I HA -0.243 3.927 4.170 0.000 0.000 0.240 229 I C 2.776 178.889 176.117 -0.006 0.000 1.081 229 I CA 1.363 62.654 61.300 -0.016 0.000 1.353 229 I CB -0.324 37.668 38.000 -0.013 0.000 1.054 229 I HN 0.270 nan 8.210 nan 0.000 0.407 230 R N 0.516 121.009 120.500 -0.012 0.000 2.105 230 R HA -0.116 4.224 4.340 0.000 0.000 0.239 230 R C 1.698 178.001 176.300 0.004 0.000 1.135 230 R CA 1.121 57.220 56.100 -0.002 0.000 0.967 230 R CB -0.192 30.108 30.300 -0.001 0.000 0.861 230 R HN 0.334 nan 8.270 nan 0.000 0.442 231 R N 0.901 121.400 120.500 -0.002 0.000 2.449 231 R HA 0.093 4.433 4.340 0.000 0.000 0.262 231 R C -0.213 176.117 176.300 0.050 0.000 1.006 231 R CA -0.015 56.093 56.100 0.014 0.000 1.104 231 R CB 0.181 30.485 30.300 0.006 0.000 1.206 231 R HN 0.093 nan 8.270 nan 0.000 0.538 232 K N 0.553 120.989 120.400 0.060 0.000 3.071 232 K HA -0.213 4.107 4.320 0.000 0.000 0.262 232 K C 0.526 177.258 176.600 0.219 0.000 0.977 232 K CA 0.315 56.669 56.287 0.111 0.000 0.721 232 K CB -1.264 31.307 32.500 0.118 0.000 1.293 232 K HN 0.348 nan 8.250 nan 0.000 0.475 233 L N -0.294 121.032 121.223 0.172 0.000 2.298 233 L HA 0.201 4.541 4.340 0.000 0.000 0.209 233 L C 1.478 178.433 176.870 0.142 0.000 1.084 233 L CA 0.552 55.546 54.840 0.257 0.000 0.816 233 L CB 0.041 42.201 42.059 0.168 0.000 0.967 233 L HN 0.381 nan 8.230 nan 0.000 0.460 234 I N 0.000 120.603 120.570 0.055 0.000 2.984 234 I HA 0.000 4.170 4.170 0.000 0.000 0.288 234 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 234 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494