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 3egk_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.049 0.000 1.063 16 I CA 0.000 61.324 61.300 0.040 0.000 1.566 16 I CB 0.000 38.032 38.000 0.054 0.000 1.214 17 V N 5.273 125.224 119.914 0.062 0.000 2.304 17 V HA 0.250 4.343 4.120 -0.044 0.000 0.262 17 V C 0.355 176.482 176.094 0.055 0.000 1.061 17 V CA -0.367 61.966 62.300 0.055 0.000 0.872 17 V CB -0.078 31.780 31.823 0.058 0.000 1.077 17 V HN 0.614 nan 8.190 nan 0.000 0.480 18 E N 3.632 123.857 120.200 0.041 0.000 2.452 18 E HA -0.133 4.190 4.350 -0.044 0.000 0.155 18 E C 0.236 176.862 176.600 0.043 0.000 1.746 18 E CA 0.516 56.936 56.400 0.034 0.000 0.636 18 E CB -1.637 28.079 29.700 0.027 0.000 1.069 18 E HN 1.626 nan 8.360 nan 0.000 0.335 19 G N 0.469 109.292 108.800 0.039 0.000 3.190 19 G HA2 0.167 4.100 3.960 -0.044 0.000 0.686 19 G HA3 0.167 4.100 3.960 -0.044 0.000 0.686 19 G C -0.256 174.649 174.900 0.009 0.000 1.033 19 G CA -0.079 45.034 45.100 0.021 0.000 0.797 19 G HN 1.637 nan 8.290 nan 0.000 0.567 20 S N 1.471 117.168 115.700 -0.005 0.000 2.569 20 S HA 0.714 5.157 4.470 -0.044 0.000 0.280 20 S C -0.473 174.112 174.600 -0.026 0.000 1.111 20 S CA -0.635 57.560 58.200 -0.007 0.000 0.887 20 S CB 2.269 65.469 63.200 -0.000 0.000 1.095 20 S HN 0.695 nan 8.310 nan 0.000 0.476 21 D N 2.240 122.631 120.400 -0.016 0.000 2.525 21 D HA 0.418 5.032 4.640 -0.044 0.000 0.235 21 D C 0.863 177.157 176.300 -0.010 0.000 1.137 21 D CA 0.647 54.634 54.000 -0.021 0.000 0.868 21 D CB 0.818 41.630 40.800 0.021 0.000 1.180 21 D HN 0.862 nan 8.370 nan 0.000 0.465 22 A N 2.904 125.704 122.820 -0.033 0.000 2.366 22 A HA 0.110 4.404 4.320 -0.044 0.000 0.250 22 A C 0.601 178.248 177.584 0.105 0.000 1.099 22 A CA -0.141 51.898 52.037 0.002 0.000 0.794 22 A CB 0.298 19.266 19.000 -0.053 0.000 1.056 22 A HN 0.581 nan 8.150 nan 0.000 0.499 23 E N -0.058 120.153 120.200 0.020 0.000 2.277 23 E HA 0.321 4.645 4.350 -0.044 0.000 0.274 23 E C -0.355 176.210 176.600 -0.058 0.000 1.022 23 E CA -0.725 55.665 56.400 -0.016 0.000 0.853 23 E CB 0.706 30.378 29.700 -0.046 0.000 1.086 23 E HN 0.456 nan 8.360 nan 0.000 0.397 24 I N 1.966 122.451 120.570 -0.142 0.000 2.710 24 I HA -0.038 4.105 4.170 -0.044 0.000 0.286 24 I C 1.550 177.612 176.117 -0.091 0.000 1.181 24 I CA 0.934 62.133 61.300 -0.168 0.000 1.430 24 I CB -0.316 37.591 38.000 -0.155 0.000 1.367 24 I HN 0.924 nan 8.210 nan 0.000 0.577 25 G N 5.400 114.173 108.800 -0.045 0.000 2.212 25 G HA2 -0.365 3.568 3.960 -0.044 0.000 0.267 25 G HA3 -0.365 3.568 3.960 -0.044 0.000 0.267 25 G C 1.036 175.768 174.900 -0.281 0.000 1.002 25 G CA 0.858 45.864 45.100 -0.156 0.000 0.729 25 G HN 0.703 nan 8.290 nan 0.000 0.517 26 M N -0.170 119.273 119.600 -0.262 0.000 2.394 26 M HA 0.211 4.664 4.480 -0.044 0.000 0.264 26 M C 1.390 177.329 176.300 -0.601 0.000 1.073 26 M CA 1.790 56.886 55.300 -0.339 0.000 1.111 26 M CB 0.327 32.794 32.600 -0.222 0.000 1.401 26 M HN 0.395 nan 8.290 nan 0.000 0.448 27 S N 0.553 115.852 115.700 -0.669 0.000 2.216 27 S HA 0.368 4.812 4.470 -0.044 0.000 0.156 27 S C -2.177 171.785 174.600 -1.064 0.000 1.665 27 S CA -1.304 56.230 58.200 -1.110 0.000 1.262 27 S CB 0.694 63.503 63.200 -0.652 0.000 1.207 27 S HN 0.184 nan 8.310 nan 0.000 0.427 28 P HA 0.104 nan 4.420 nan 0.000 0.237 28 P C 0.628 177.762 177.300 -0.277 0.000 1.178 28 P CA 0.264 63.058 63.100 -0.510 0.000 0.766 28 P CB -0.360 31.121 31.700 -0.366 0.000 0.876 29 W N -0.661 120.637 121.300 -0.003 0.000 3.290 29 W HA 0.390 5.029 4.660 -0.036 0.000 0.287 29 W C 0.551 177.111 176.519 0.067 0.000 1.288 29 W CA -0.608 56.755 57.345 0.030 0.000 1.725 29 W CB -1.394 28.072 29.460 0.009 0.000 1.103 29 W HN -0.137 nan 8.180 nan 0.000 0.670 30 Q N 2.418 122.252 119.800 0.056 0.000 2.286 30 Q HA 0.315 4.628 4.340 -0.044 0.000 0.267 30 Q C -0.631 175.529 176.000 0.267 0.000 1.028 30 Q CA 0.089 55.985 55.803 0.155 0.000 0.901 30 Q CB 0.899 29.604 28.738 -0.056 0.000 1.183 30 Q HN 0.123 nan 8.270 nan 0.000 0.392 31 V N 5.331 125.431 119.914 0.311 0.000 2.732 31 V HA 0.496 4.589 4.120 -0.044 0.000 0.310 31 V C -0.162 176.152 176.094 0.366 0.000 1.053 31 V CA -0.940 61.541 62.300 0.301 0.000 0.957 31 V CB 1.784 33.747 31.823 0.234 0.000 1.018 31 V HN 0.955 nan 8.190 nan 0.000 0.452 32 M N 3.894 123.637 119.600 0.238 0.000 2.243 32 M HA 0.495 4.948 4.480 -0.044 0.000 0.324 32 M C -1.450 174.924 176.300 0.123 0.000 1.031 32 M CA -0.612 54.775 55.300 0.145 0.000 0.949 32 M CB 1.299 33.778 32.600 -0.202 0.000 1.615 32 M HN 0.531 nan 8.290 nan 0.000 0.430 33 L N 5.996 127.306 121.223 0.146 0.000 2.363 33 L HA 0.287 4.600 4.340 -0.044 0.000 0.286 33 L C -1.342 175.623 176.870 0.160 0.000 1.106 33 L CA 0.108 55.027 54.840 0.131 0.000 0.859 33 L CB 0.044 42.161 42.059 0.097 0.000 1.223 33 L HN 0.718 nan 8.230 nan 0.000 0.446 34 F N 4.762 124.701 119.950 -0.018 0.000 2.458 34 F HA 0.429 4.941 4.527 -0.024 0.000 0.336 34 F C 0.622 176.406 175.800 -0.027 0.000 1.114 34 F CA -0.655 57.323 58.000 -0.037 0.000 0.987 34 F CB 1.218 40.185 39.000 -0.055 0.000 1.130 34 F HN 0.422 nan 8.300 nan 0.000 0.458 35 R N 2.025 122.148 120.500 -0.629 0.000 2.611 35 R HA 0.334 4.648 4.340 -0.044 0.000 0.243 35 R C -0.257 175.607 176.300 -0.727 0.000 1.260 35 R CA -0.563 55.221 56.100 -0.527 0.000 1.095 35 R CB 0.745 30.818 30.300 -0.378 0.000 1.259 35 R HN 0.679 nan 8.270 nan 0.000 0.575 36 S N 1.916 117.514 115.700 -0.170 0.000 2.515 36 S HA 0.116 4.559 4.470 -0.044 0.000 0.285 36 S C -2.008 172.518 174.600 -0.122 0.000 1.265 36 S CA -1.012 57.112 58.200 -0.126 0.000 1.079 36 S CB 0.487 63.642 63.200 -0.076 0.000 0.877 36 S HN 0.325 nan 8.310 nan 0.000 0.493 37 P HA 0.114 nan 4.420 nan 0.000 0.276 37 P C -0.763 176.410 177.300 -0.211 0.000 1.243 37 P CA -0.445 62.583 63.100 -0.120 0.000 0.768 37 P CB 0.419 32.070 31.700 -0.082 0.000 0.856 38 Q N 2.674 122.345 119.800 -0.216 0.000 2.557 38 Q HA -0.048 4.266 4.340 -0.044 0.000 0.316 38 Q C 0.406 176.220 176.000 -0.310 0.000 1.130 38 Q CA 1.210 56.790 55.803 -0.372 0.000 1.065 38 Q CB -0.129 28.663 28.738 0.090 0.000 1.014 38 Q HN 0.588 nan 8.270 nan 0.000 0.397 39 E N 1.488 121.296 120.200 -0.652 0.000 2.401 39 E HA 0.384 4.707 4.350 -0.044 0.000 0.280 39 E C -1.567 174.963 176.600 -0.116 0.000 1.039 39 E CA -0.997 55.290 56.400 -0.188 0.000 0.814 39 E CB 0.671 30.291 29.700 -0.135 0.000 1.275 39 E HN 0.328 nan 8.360 nan 0.000 0.448 40 L N 2.301 123.566 121.223 0.070 0.000 2.380 40 L HA 0.300 4.614 4.340 -0.044 0.000 0.273 40 L C -0.442 176.455 176.870 0.045 0.000 1.138 40 L CA -0.034 54.868 54.840 0.104 0.000 0.832 40 L CB 0.764 42.878 42.059 0.091 0.000 1.124 40 L HN 0.880 nan 8.230 nan 0.000 0.454 41 L N 3.629 124.886 121.223 0.055 0.000 2.526 41 L HA 0.346 4.659 4.340 -0.044 0.000 0.210 41 L C -0.005 176.904 176.870 0.064 0.000 1.048 41 L CA 0.267 55.126 54.840 0.032 0.000 0.852 41 L CB 0.684 42.744 42.059 0.003 0.000 1.128 41 L HN 0.774 nan 8.230 nan 0.000 0.482 42 c N -2.356 116.301 118.600 0.095 0.000 3.216 42 c HA 0.546 5.090 4.570 -0.044 0.000 0.346 42 c C 0.181 174.370 174.090 0.166 0.000 1.384 42 c CA -0.839 55.552 56.329 0.104 0.000 1.208 42 c CB 0.792 43.324 42.510 0.035 0.000 1.483 42 c HN 0.441 nan 8.230 nan 0.000 0.453 43 G N 0.199 109.103 108.800 0.174 0.000 2.522 43 G HA2 0.898 4.831 3.960 -0.044 0.000 0.304 43 G HA3 0.898 4.831 3.960 -0.044 0.000 0.304 43 G C -0.538 174.474 174.900 0.187 0.000 1.210 43 G CA 0.471 45.708 45.100 0.228 0.000 0.960 43 G HN 1.788 nan 8.290 nan 0.000 0.497 44 A N -0.995 121.957 122.820 0.219 0.000 2.483 44 A HA 0.835 5.129 4.320 -0.044 0.000 0.294 44 A C -0.420 177.305 177.584 0.236 0.000 1.077 44 A CA 0.208 52.366 52.037 0.202 0.000 0.633 44 A CB 0.933 20.043 19.000 0.183 0.000 1.318 44 A HN 2.173 nan 8.150 nan 0.000 0.455 45 S N -0.734 115.107 115.700 0.234 0.000 2.564 45 S HA 0.712 5.155 4.470 -0.044 0.000 0.274 45 S C -1.391 173.359 174.600 0.250 0.000 1.124 45 S CA -0.554 57.804 58.200 0.263 0.000 0.869 45 S CB 1.473 64.814 63.200 0.235 0.000 1.105 45 S HN 1.885 nan 8.310 nan 0.000 0.472 46 L N 2.769 124.158 121.223 0.276 0.000 2.264 46 L HA 0.612 4.925 4.340 -0.044 0.000 0.289 46 L C 0.185 177.180 176.870 0.208 0.000 1.044 46 L CA -0.457 54.534 54.840 0.250 0.000 0.807 46 L CB 0.718 42.931 42.059 0.256 0.000 1.192 46 L HN 0.849 nan 8.230 nan 0.000 0.425 47 I N 1.592 122.288 120.570 0.210 0.000 4.154 47 I HA 0.504 4.647 4.170 -0.044 0.000 0.334 47 I C 0.345 176.560 176.117 0.163 0.000 1.371 47 I CA 0.159 61.547 61.300 0.146 0.000 1.110 47 I CB 0.138 38.218 38.000 0.133 0.000 1.085 47 I HN 0.540 nan 8.210 nan 0.000 0.398 48 S N 0.546 116.393 115.700 0.245 0.000 2.656 48 S HA 0.147 4.590 4.470 -0.044 0.000 0.265 48 S C -0.214 174.595 174.600 0.349 0.000 1.132 48 S CA -0.013 58.363 58.200 0.292 0.000 0.819 48 S CB 0.486 63.887 63.200 0.335 0.000 1.119 48 S HN 0.296 nan 8.310 nan 0.000 0.476 49 D N 0.377 120.973 120.400 0.327 0.000 2.264 49 D HA 0.018 4.631 4.640 -0.044 0.000 0.208 49 D C 1.358 177.705 176.300 0.077 0.000 0.966 49 D CA 1.551 55.651 54.000 0.165 0.000 0.864 49 D CB -0.463 40.284 40.800 -0.088 0.000 0.933 49 D HN 0.806 nan 8.370 nan 0.000 0.499 50 R N -0.590 119.949 120.500 0.065 0.000 2.600 50 R HA 0.393 4.707 4.340 -0.044 0.000 0.392 50 R C -0.723 175.348 176.300 -0.382 0.000 1.032 50 R CA -0.483 55.522 56.100 -0.158 0.000 1.139 50 R CB -1.043 29.105 30.300 -0.253 0.000 1.400 50 R HN 0.167 nan 8.270 nan 0.000 0.566 51 W N -0.579 120.779 121.300 0.096 0.000 2.683 51 W HA 0.648 5.282 4.660 -0.044 0.000 0.329 51 W C -0.648 175.940 176.519 0.115 0.000 1.037 51 W CA -0.994 56.408 57.345 0.095 0.000 1.232 51 W CB 2.388 31.889 29.460 0.068 0.000 1.390 51 W HN -0.094 nan 8.180 nan 0.000 0.465 52 V N 4.754 124.881 119.914 0.355 0.000 2.513 52 V HA 0.456 4.549 4.120 -0.044 0.000 0.299 52 V C -0.787 175.490 176.094 0.304 0.000 1.035 52 V CA -1.064 61.404 62.300 0.280 0.000 0.889 52 V CB 1.572 33.518 31.823 0.205 0.000 0.988 52 V HN 0.338 nan 8.190 nan 0.000 0.440 53 L N 4.176 125.554 121.223 0.258 0.000 2.307 53 L HA 0.855 5.168 4.340 -0.044 0.000 0.284 53 L C -0.058 176.939 176.870 0.210 0.000 1.023 53 L CA 0.934 55.921 54.840 0.245 0.000 0.810 53 L CB 1.729 43.919 42.059 0.219 0.000 1.231 53 L HN 0.861 nan 8.230 nan 0.000 0.423 54 T N 2.831 117.500 114.554 0.192 0.000 2.647 54 T HA 0.826 5.149 4.350 -0.044 0.000 0.295 54 T C -1.479 173.272 174.700 0.085 0.000 1.126 54 T CA -0.056 62.123 62.100 0.132 0.000 1.040 54 T CB 1.306 70.238 68.868 0.107 0.000 1.472 54 T HN 0.821 nan 8.240 nan 0.000 0.500 55 A N 0.713 123.533 122.820 -0.001 0.000 2.290 55 A HA 0.730 5.023 4.320 -0.044 0.000 0.310 55 A C 1.438 178.922 177.584 -0.167 0.000 1.202 55 A CA 0.223 52.221 52.037 -0.065 0.000 0.837 55 A CB 0.432 19.371 19.000 -0.102 0.000 1.139 55 A HN 1.165 nan 8.150 nan 0.000 0.509 56 A N 1.726 124.399 122.820 -0.244 0.000 1.927 56 A HA -0.253 4.040 4.320 -0.044 0.000 0.220 56 A C 1.875 179.258 177.584 -0.334 0.000 1.185 56 A CA 2.123 53.881 52.037 -0.465 0.000 0.639 56 A CB -1.233 17.058 19.000 -1.182 0.000 0.820 56 A HN 1.175 nan 8.150 nan 0.000 0.451 57 H N -1.641 117.313 119.070 -0.194 0.000 2.518 57 H HA -0.117 4.412 4.556 -0.044 0.000 0.292 57 H C 1.752 177.102 175.328 0.036 0.000 1.068 57 H CA 1.453 57.537 56.048 0.060 0.000 1.275 57 H CB -0.683 29.178 29.762 0.165 0.000 1.375 57 H HN 0.441 nan 8.280 nan 0.000 0.563 58 c N 1.107 119.530 118.600 -0.295 0.000 2.481 58 c HA 0.240 4.784 4.570 -0.044 0.000 0.275 58 c C 1.391 175.442 174.090 -0.065 0.000 1.419 58 c CA -0.171 56.037 56.329 -0.201 0.000 1.773 58 c CB -0.800 41.585 42.510 -0.209 0.000 1.862 58 c HN 0.344 nan 8.230 nan 0.000 0.530 59 L N -0.977 120.215 121.223 -0.052 0.000 2.286 59 L HA 0.465 4.778 4.340 -0.044 0.000 0.265 59 L C 0.284 177.142 176.870 -0.019 0.000 1.012 59 L CA -0.106 54.717 54.840 -0.029 0.000 0.818 59 L CB 1.100 43.145 42.059 -0.024 0.000 1.337 59 L HN -0.159 nan 8.230 nan 0.000 0.438 60 T N -1.372 113.157 114.554 -0.041 0.000 2.943 60 T HA 0.191 4.515 4.350 -0.044 0.000 0.284 60 T C 0.763 175.438 174.700 -0.043 0.000 1.015 60 T CA -0.331 61.742 62.100 -0.045 0.000 1.042 60 T CB 1.335 70.176 68.868 -0.046 0.000 1.055 60 T HN 0.643 nan 8.240 nan 0.000 0.500 61 E N 1.889 122.060 120.200 -0.050 0.000 2.068 61 E HA -0.181 4.142 4.350 -0.044 0.000 0.207 61 E C 1.794 178.375 176.600 -0.033 0.000 1.032 61 E CA 1.936 58.310 56.400 -0.043 0.000 0.839 61 E CB -0.139 29.526 29.700 -0.058 0.000 0.758 61 E HN 0.532 nan 8.360 nan 0.000 0.457 62 N N 0.837 119.516 118.700 -0.035 0.000 2.585 62 N HA -0.112 4.601 4.740 -0.044 0.000 0.188 62 N C 0.455 175.947 175.510 -0.030 0.000 1.102 62 N CA 0.863 53.895 53.050 -0.029 0.000 0.920 62 N CB -0.098 38.371 38.487 -0.030 0.000 0.963 62 N HN 0.185 nan 8.380 nan 0.000 0.447 63 D N -0.181 120.198 120.400 -0.035 0.000 2.347 63 D HA 0.136 4.749 4.640 -0.044 0.000 0.213 63 D C 0.318 176.592 176.300 -0.045 0.000 0.985 63 D CA 0.369 54.343 54.000 -0.044 0.000 0.879 63 D CB 0.409 41.179 40.800 -0.050 0.000 0.919 63 D HN 0.219 nan 8.370 nan 0.000 0.526 64 L N -0.171 121.038 121.223 -0.023 0.000 2.301 64 L HA 0.531 4.844 4.340 -0.044 0.000 0.264 64 L C -0.455 176.436 176.870 0.036 0.000 1.016 64 L CA -0.883 53.954 54.840 -0.004 0.000 0.821 64 L CB 2.221 44.283 42.059 0.006 0.000 1.346 64 L HN -0.299 nan 8.230 nan 0.000 0.429 65 L N 0.980 122.257 121.223 0.091 0.000 2.388 65 L HA 0.600 4.914 4.340 -0.044 0.000 0.264 65 L C -1.049 175.899 176.870 0.130 0.000 0.998 65 L CA -0.929 53.985 54.840 0.124 0.000 0.817 65 L CB 2.716 44.895 42.059 0.199 0.000 1.338 65 L HN 0.217 nan 8.230 nan 0.000 0.414 66 V N 2.912 122.880 119.914 0.089 0.000 2.370 66 V HA 0.443 4.536 4.120 -0.044 0.000 0.283 66 V C -0.265 175.866 176.094 0.062 0.000 1.023 66 V CA -0.449 61.902 62.300 0.085 0.000 0.857 66 V CB 1.638 33.506 31.823 0.075 0.000 0.985 66 V HN 0.652 nan 8.190 nan 0.000 0.443 67 R N 6.280 126.807 120.500 0.045 0.000 2.360 67 R HA 0.664 4.978 4.340 -0.044 0.000 0.318 67 R C -1.160 175.165 176.300 0.042 0.000 0.950 67 R CA -0.444 55.653 56.100 -0.005 0.000 0.837 67 R CB 1.712 31.934 30.300 -0.129 0.000 1.165 67 R HN 0.589 nan 8.270 nan 0.000 0.458 68 I N 0.651 121.261 120.570 0.066 0.000 2.433 68 I HA 0.472 4.615 4.170 -0.044 0.000 0.292 68 I C 0.859 177.038 176.117 0.103 0.000 1.001 68 I CA -0.674 60.696 61.300 0.117 0.000 1.119 68 I CB 2.105 40.189 38.000 0.139 0.000 1.289 68 I HN 0.888 nan 8.210 nan 0.000 0.438 69 G N 3.778 112.661 108.800 0.138 0.000 2.131 69 G HA2 -0.179 3.754 3.960 -0.044 0.000 0.201 69 G HA3 -0.179 3.754 3.960 -0.044 0.000 0.201 69 G C -0.052 174.914 174.900 0.111 0.000 1.000 69 G CA -0.613 44.567 45.100 0.133 0.000 0.680 69 G HN 0.580 nan 8.290 nan 0.000 0.514 70 K N -0.930 119.583 120.400 0.188 0.000 2.144 70 K HA 0.564 4.857 4.320 -0.044 0.000 0.270 70 K C 0.717 177.575 176.600 0.429 0.000 1.005 70 K CA -0.472 55.928 56.287 0.188 0.000 0.932 70 K CB 1.445 33.947 32.500 0.004 0.000 1.021 70 K HN 0.302 nan 8.250 nan 0.000 0.462 71 H N -0.013 119.185 119.070 0.213 0.000 2.326 71 H HA 0.107 4.623 4.556 -0.066 0.000 0.272 71 H C 0.226 175.755 175.328 0.335 0.000 0.949 71 H CA 0.418 56.605 56.048 0.231 0.000 1.175 71 H CB 0.625 30.425 29.762 0.064 0.000 1.462 71 H HN 0.482 nan 8.280 nan 0.000 0.514 72 S N 0.373 116.177 115.700 0.172 0.000 2.565 72 S HA 0.140 4.584 4.470 -0.044 0.000 0.274 72 S C 1.414 175.985 174.600 -0.048 0.000 1.309 72 S CA -0.411 57.833 58.200 0.073 0.000 1.043 72 S CB 0.995 64.210 63.200 0.024 0.000 0.939 72 S HN 0.534 nan 8.310 nan 0.000 0.504 73 R N 1.938 122.406 120.500 -0.054 0.000 2.070 73 R HA -0.093 4.220 4.340 -0.044 0.000 0.233 73 R C 1.987 178.104 176.300 -0.306 0.000 1.137 73 R CA 2.422 58.307 56.100 -0.359 0.000 0.945 73 R CB -0.690 29.591 30.300 -0.030 0.000 0.845 73 R HN 0.834 nan 8.270 nan 0.000 0.430 74 T N -3.108 111.365 114.554 -0.136 0.000 2.990 74 T HA 0.303 4.626 4.350 -0.044 0.000 0.249 74 T C 0.996 175.646 174.700 -0.084 0.000 1.039 74 T CA 0.189 62.232 62.100 -0.094 0.000 1.036 74 T CB -0.129 68.723 68.868 -0.026 0.000 0.994 74 T HN 0.314 nan 8.240 nan 0.000 0.489 75 R N 0.474 120.931 120.500 -0.071 0.000 2.641 75 R HA 0.596 4.909 4.340 -0.044 0.000 0.269 75 R C -0.090 176.180 176.300 -0.051 0.000 1.074 75 R CA -0.448 55.628 56.100 -0.041 0.000 1.133 75 R CB -0.560 29.721 30.300 -0.032 0.000 1.029 75 R HN 0.597 nan 8.270 nan 0.000 0.488 76 Y N 0.831 121.054 120.300 -0.128 0.000 2.540 76 Y HA 0.691 5.221 4.550 -0.034 0.000 0.371 76 Y C 0.481 176.314 175.900 -0.111 0.000 1.337 76 Y CA -0.940 57.072 58.100 -0.146 0.000 1.590 76 Y CB 1.116 39.495 38.460 -0.135 0.000 1.676 76 Y HN 0.892 nan 8.280 nan 0.000 0.614 77 R N 1.348 121.456 120.500 -0.654 0.000 2.633 77 R HA 0.214 4.527 4.340 -0.044 0.000 0.255 77 R C -1.097 175.042 176.300 -0.269 0.000 1.106 77 R CA -0.107 55.696 56.100 -0.494 0.000 0.959 77 R CB 0.514 30.689 30.300 -0.208 0.000 1.259 77 R HN 0.857 nan 8.270 nan 0.000 0.453 78 N N 1.908 120.495 118.700 -0.188 0.000 2.936 78 N HA -0.207 4.507 4.740 -0.044 0.000 0.236 78 N C 0.161 175.579 175.510 -0.153 0.000 0.930 78 N CA 2.154 55.132 53.050 -0.120 0.000 0.966 78 N CB -1.119 37.314 38.487 -0.090 0.000 1.090 78 N HN 0.663 nan 8.380 nan 0.000 0.592 79 I N -0.273 120.153 120.570 -0.241 0.000 3.746 79 I HA 0.032 4.176 4.170 -0.044 0.000 0.262 79 I C 0.995 176.995 176.117 -0.195 0.000 1.153 79 I CA -0.195 60.922 61.300 -0.306 0.000 1.395 79 I CB 0.113 37.807 38.000 -0.511 0.000 1.589 79 I HN 0.136 nan 8.210 nan 0.000 0.441 80 E N 3.011 123.080 120.200 -0.219 0.000 2.374 80 E HA 0.467 4.791 4.350 -0.044 0.000 0.260 80 E C -0.386 176.170 176.600 -0.073 0.000 1.101 80 E CA -0.446 55.877 56.400 -0.128 0.000 0.907 80 E CB 0.772 30.371 29.700 -0.169 0.000 1.014 80 E HN 0.107 nan 8.360 nan 0.000 0.427 81 K N 3.181 123.581 120.400 -0.000 0.000 2.443 81 K HA 0.439 4.732 4.320 -0.044 0.000 0.252 81 K C -0.734 175.893 176.600 0.045 0.000 0.933 81 K CA -0.688 55.621 56.287 0.036 0.000 0.792 81 K CB 1.058 33.590 32.500 0.054 0.000 1.185 81 K HN 0.545 nan 8.250 nan 0.000 0.425 82 I N 1.781 122.385 120.570 0.055 0.000 2.336 82 I HA 0.468 4.611 4.170 -0.044 0.000 0.292 82 I C 0.155 176.294 176.117 0.037 0.000 0.991 82 I CA -0.910 60.415 61.300 0.042 0.000 1.227 82 I CB 1.635 39.658 38.000 0.039 0.000 1.366 82 I HN 0.589 nan 8.210 nan 0.000 0.466 83 S N 6.210 121.932 115.700 0.037 0.000 2.638 83 S HA 0.704 5.147 4.470 -0.044 0.000 0.302 83 S C -0.394 174.217 174.600 0.019 0.000 1.096 83 S CA -0.763 57.451 58.200 0.024 0.000 0.953 83 S CB 1.935 65.149 63.200 0.022 0.000 1.107 83 S HN 0.462 nan 8.310 nan 0.000 0.503 84 M N 2.519 122.120 119.600 0.001 0.000 2.423 84 M HA 0.438 4.892 4.480 -0.044 0.000 0.335 84 M C -1.373 174.914 176.300 -0.022 0.000 1.177 84 M CA -0.891 54.406 55.300 -0.005 0.000 1.038 84 M CB 1.142 33.736 32.600 -0.011 0.000 1.641 84 M HN 0.296 nan 8.290 nan 0.000 0.455 85 L N 2.169 123.379 121.223 -0.021 0.000 2.261 85 L HA 0.146 4.460 4.340 -0.044 0.000 0.289 85 L C 1.236 178.074 176.870 -0.054 0.000 1.059 85 L CA 0.522 55.340 54.840 -0.037 0.000 0.816 85 L CB 0.562 42.608 42.059 -0.022 0.000 1.191 85 L HN 0.754 nan 8.230 nan 0.000 0.431 86 E N 2.789 122.943 120.200 -0.076 0.000 2.107 86 E HA -0.093 4.230 4.350 -0.044 0.000 0.191 86 E C 0.090 176.638 176.600 -0.088 0.000 0.982 86 E CA 0.887 57.242 56.400 -0.075 0.000 0.809 86 E CB 0.457 30.107 29.700 -0.084 0.000 0.756 86 E HN 0.398 nan 8.360 nan 0.000 0.459 87 K N 0.049 120.388 120.400 -0.101 0.000 2.589 87 K HA 0.295 4.588 4.320 -0.044 0.000 0.265 87 K C -1.789 174.713 176.600 -0.163 0.000 0.935 87 K CA -0.401 55.779 56.287 -0.179 0.000 0.850 87 K CB 1.173 33.536 32.500 -0.228 0.000 1.372 87 K HN 0.001 nan 8.250 nan 0.000 0.420 88 I N 4.194 124.609 120.570 -0.259 0.000 2.437 88 I HA 0.367 4.511 4.170 -0.044 0.000 0.298 88 I C -0.742 175.172 176.117 -0.338 0.000 0.984 88 I CA -0.774 60.443 61.300 -0.138 0.000 1.214 88 I CB 1.145 39.103 38.000 -0.071 0.000 1.365 88 I HN 0.603 nan 8.210 nan 0.000 0.469 89 Y N 5.575 125.962 120.300 0.144 0.000 2.333 89 Y HA 0.464 4.987 4.550 -0.045 0.000 0.324 89 Y C -0.182 175.932 175.900 0.356 0.000 1.033 89 Y CA -0.493 57.734 58.100 0.211 0.000 1.224 89 Y CB 1.546 40.130 38.460 0.206 0.000 1.120 89 Y HN 0.349 nan 8.280 nan 0.000 0.457 90 I N 2.320 123.108 120.570 0.363 0.000 2.385 90 I HA 0.197 4.341 4.170 -0.044 0.000 0.294 90 I C 0.385 176.619 176.117 0.195 0.000 0.988 90 I CA -0.676 60.764 61.300 0.232 0.000 1.265 90 I CB 0.782 38.859 38.000 0.130 0.000 1.388 90 I HN 0.592 nan 8.210 nan 0.000 0.480 91 H N 8.024 126.893 119.070 -0.335 0.000 3.140 91 H HA -0.026 4.503 4.556 -0.045 0.000 0.316 91 H C -1.495 173.741 175.328 -0.153 0.000 0.986 91 H CA -0.474 55.152 56.048 -0.704 0.000 1.397 91 H CB 0.883 30.102 29.762 -0.905 0.000 1.377 91 H HN 0.348 nan 8.280 nan 0.000 0.585 92 P HA -0.135 nan 4.420 nan 0.000 0.218 92 P C 0.309 177.706 177.300 0.161 0.000 1.149 92 P CA 1.400 64.542 63.100 0.070 0.000 0.817 92 P CB 0.343 32.059 31.700 0.027 0.000 0.785 93 R N -1.313 119.368 120.500 0.302 0.000 2.694 93 R HA 0.136 4.449 4.340 -0.044 0.000 0.334 93 R C 0.008 176.384 176.300 0.128 0.000 1.143 93 R CA -0.738 55.474 56.100 0.186 0.000 1.073 93 R CB -0.605 29.774 30.300 0.132 0.000 1.366 93 R HN 0.113 nan 8.270 nan 0.000 0.577 94 Y N 1.969 122.294 120.300 0.042 0.000 2.745 94 Y HA -0.058 4.466 4.550 -0.043 0.000 0.335 94 Y C 0.043 175.935 175.900 -0.012 0.000 1.212 94 Y CA -0.533 57.563 58.100 -0.007 0.000 1.535 94 Y CB 0.011 38.518 38.460 0.079 0.000 1.220 94 Y HN -0.016 nan 8.280 nan 0.000 0.531 95 N N 8.638 127.139 118.700 -0.330 0.000 3.083 95 N HA 0.004 4.717 4.740 -0.044 0.000 0.260 95 N C -0.115 174.995 175.510 -0.667 0.000 1.163 95 N CA -0.479 52.257 53.050 -0.524 0.000 1.060 95 N CB -0.232 38.070 38.487 -0.308 0.000 1.345 95 N HN 0.827 nan 8.380 nan 0.000 0.515 96 W N 3.325 124.057 121.300 -0.946 0.000 2.888 96 W HA 0.133 4.767 4.660 -0.044 0.000 0.412 96 W C 0.904 177.221 176.519 -0.337 0.000 0.916 96 W CA -0.555 56.400 57.345 -0.651 0.000 2.070 96 W CB -0.864 28.241 29.460 -0.592 0.000 0.838 96 W HN 0.514 nan 8.180 nan 0.000 0.717 97 E N 3.187 123.159 120.200 -0.380 0.000 2.246 97 E HA -0.367 3.957 4.350 -0.044 0.000 0.232 97 E C 0.979 177.390 176.600 -0.316 0.000 1.087 97 E CA 3.022 59.246 56.400 -0.294 0.000 0.964 97 E CB -0.198 29.344 29.700 -0.264 0.000 0.827 97 E HN 0.465 nan 8.360 nan 0.000 0.476 98 N N -1.393 117.114 118.700 -0.323 0.000 2.193 98 N HA 0.040 4.753 4.740 -0.044 0.000 0.236 98 N C -0.188 175.105 175.510 -0.361 0.000 1.347 98 N CA 0.149 52.945 53.050 -0.423 0.000 0.812 98 N CB 0.460 38.754 38.487 -0.322 0.000 1.297 98 N HN 0.172 nan 8.380 nan 0.000 0.499 99 L N 0.447 121.550 121.223 -0.200 0.000 4.040 99 L HA -0.197 4.116 4.340 -0.044 0.000 0.410 99 L C -0.402 176.547 176.870 0.132 0.000 1.187 99 L CA 0.300 55.170 54.840 0.049 0.000 0.956 99 L CB -2.553 39.549 42.059 0.072 0.000 2.022 99 L HN 0.426 nan 8.230 nan 0.000 0.897 100 D N 1.527 121.942 120.400 0.024 0.000 2.488 100 D HA 0.184 4.797 4.640 -0.044 0.000 0.238 100 D C 0.920 177.244 176.300 0.039 0.000 1.138 100 D CA 0.522 54.542 54.000 0.034 0.000 0.873 100 D CB 0.347 41.125 40.800 -0.037 0.000 1.183 100 D HN 0.291 nan 8.370 nan 0.000 0.458 101 R N 1.785 122.272 120.500 -0.021 0.000 3.261 101 R HA -0.204 4.109 4.340 -0.044 0.000 0.257 101 R C -0.809 175.473 176.300 -0.031 0.000 1.014 101 R CA 0.385 56.374 56.100 -0.185 0.000 0.681 101 R CB -1.860 28.143 30.300 -0.496 0.000 1.155 101 R HN 0.436 nan 8.270 nan 0.000 0.424 102 D N 1.410 121.855 120.400 0.076 0.000 2.551 102 D HA 0.390 5.003 4.640 -0.044 0.000 0.223 102 D C -0.210 176.083 176.300 -0.013 0.000 1.144 102 D CA 0.066 54.111 54.000 0.075 0.000 1.025 102 D CB 0.139 41.084 40.800 0.242 0.000 1.085 102 D HN 0.387 nan 8.370 nan 0.000 0.506 103 I N 0.924 121.423 120.570 -0.119 0.000 2.827 103 I HA 0.708 4.852 4.170 -0.044 0.000 0.298 103 I C -1.816 174.289 176.117 -0.020 0.000 1.235 103 I CA -0.591 60.696 61.300 -0.022 0.000 1.021 103 I CB 1.799 39.817 38.000 0.030 0.000 1.259 103 I HN 0.252 nan 8.210 nan 0.000 0.427 104 A N 6.612 129.537 122.820 0.174 0.000 2.594 104 A HA 0.717 5.011 4.320 -0.044 0.000 0.296 104 A C -2.118 175.717 177.584 0.420 0.000 1.061 104 A CA -0.513 51.721 52.037 0.327 0.000 0.689 104 A CB 1.372 20.464 19.000 0.154 0.000 1.280 104 A HN 0.611 nan 8.150 nan 0.000 0.406 105 L N 1.623 123.169 121.223 0.540 0.000 2.334 105 L HA 0.702 5.015 4.340 -0.044 0.000 0.275 105 L C -0.240 176.947 176.870 0.529 0.000 1.036 105 L CA -0.332 54.802 54.840 0.491 0.000 0.807 105 L CB 1.671 43.937 42.059 0.346 0.000 1.231 105 L HN 0.725 nan 8.230 nan 0.000 0.438 106 M N 2.646 122.543 119.600 0.495 0.000 2.151 106 M HA 0.344 4.797 4.480 -0.044 0.000 0.290 106 M C -0.335 175.989 176.300 0.040 0.000 0.965 106 M CA -0.662 54.805 55.300 0.279 0.000 0.930 106 M CB 1.630 34.329 32.600 0.166 0.000 1.560 106 M HN 0.535 nan 8.290 nan 0.000 0.438 107 K N 4.356 124.617 120.400 -0.231 0.000 2.258 107 K HA 0.709 5.003 4.320 -0.044 0.000 0.284 107 K C -0.657 175.734 176.600 -0.349 0.000 1.051 107 K CA -0.383 55.444 56.287 -0.766 0.000 0.923 107 K CB 0.162 32.142 32.500 -0.867 0.000 1.046 107 K HN 0.769 nan 8.250 nan 0.000 0.474 108 L N 1.818 122.849 121.223 -0.319 0.000 2.418 108 L HA 0.295 4.609 4.340 -0.044 0.000 0.265 108 L C 1.806 178.584 176.870 -0.154 0.000 1.143 108 L CA -0.797 53.945 54.840 -0.163 0.000 0.809 108 L CB 0.790 42.788 42.059 -0.101 0.000 1.124 108 L HN 0.773 nan 8.230 nan 0.000 0.456 109 K N 1.192 121.536 120.400 -0.093 0.000 2.057 109 K HA -0.092 4.201 4.320 -0.044 0.000 0.207 109 K C 0.705 177.264 176.600 -0.068 0.000 1.049 109 K CA 1.693 57.937 56.287 -0.073 0.000 0.931 109 K CB -0.068 32.404 32.500 -0.046 0.000 0.714 109 K HN 0.665 nan 8.250 nan 0.000 0.440 110 K N 1.686 122.049 120.400 -0.062 0.000 2.350 110 K HA 0.351 4.645 4.320 -0.044 0.000 0.241 110 K C -2.854 173.707 176.600 -0.065 0.000 0.994 110 K CA -1.908 54.346 56.287 -0.055 0.000 0.839 110 K CB 0.630 33.107 32.500 -0.038 0.000 1.244 110 K HN -0.125 nan 8.250 nan 0.000 0.443 111 P HA 0.336 nan 4.420 nan 0.000 0.280 111 P C -0.320 176.930 177.300 -0.084 0.000 1.244 111 P CA -0.400 62.650 63.100 -0.084 0.000 0.784 111 P CB 1.328 32.970 31.700 -0.097 0.000 0.913 112 V N 2.668 122.540 119.914 -0.070 0.000 2.785 112 V HA 0.569 4.663 4.120 -0.044 0.000 0.300 112 V C -0.074 175.936 176.094 -0.140 0.000 1.062 112 V CA -0.600 61.679 62.300 -0.035 0.000 1.029 112 V CB 0.890 32.752 31.823 0.065 0.000 1.024 112 V HN 0.758 nan 8.190 nan 0.000 0.477 113 A N 6.117 128.897 122.820 -0.068 0.000 2.320 113 A HA 0.660 4.954 4.320 -0.044 0.000 0.287 113 A C -0.428 177.219 177.584 0.106 0.000 1.181 113 A CA -0.445 51.539 52.037 -0.088 0.000 0.831 113 A CB -0.100 18.890 19.000 -0.017 0.000 1.102 113 A HN 0.692 nan 8.150 nan 0.000 0.513 114 F N 1.832 121.823 119.950 0.068 0.000 2.450 114 F HA 0.467 4.966 4.527 -0.048 0.000 0.339 114 F C 1.330 177.186 175.800 0.094 0.000 1.146 114 F CA 0.033 58.092 58.000 0.099 0.000 1.267 114 F CB 0.796 39.868 39.000 0.121 0.000 1.178 114 F HN 0.746 nan 8.300 nan 0.000 0.585 115 S N -0.375 115.508 115.700 0.305 0.000 2.727 115 S HA 0.342 4.786 4.470 -0.044 0.000 0.278 115 S C -0.002 174.591 174.600 -0.013 0.000 1.186 115 S CA -0.822 57.469 58.200 0.152 0.000 0.836 115 S CB 1.368 64.695 63.200 0.210 0.000 1.186 115 S HN 0.352 nan 8.310 nan 0.000 0.499 116 D N 0.115 120.365 120.400 -0.250 0.000 2.263 116 D HA 0.005 4.618 4.640 -0.044 0.000 0.208 116 D C 0.856 176.791 176.300 -0.608 0.000 0.971 116 D CA 1.539 55.217 54.000 -0.536 0.000 0.867 116 D CB -0.345 39.967 40.800 -0.814 0.000 0.929 116 D HN 0.631 nan 8.370 nan 0.000 0.492 117 Y N -0.409 119.872 120.300 -0.032 0.000 2.449 117 Y HA 0.308 4.850 4.550 -0.014 0.000 0.254 117 Y C 0.907 176.791 175.900 -0.026 0.000 1.140 117 Y CA -0.139 57.930 58.100 -0.052 0.000 1.272 117 Y CB 0.728 39.168 38.460 -0.033 0.000 1.114 117 Y HN -0.179 nan 8.280 nan 0.000 0.525 118 I N 0.687 121.340 120.570 0.138 0.000 2.468 118 I HA 0.350 4.494 4.170 -0.044 0.000 0.284 118 I C -1.327 174.878 176.117 0.147 0.000 1.038 118 I CA -0.434 60.971 61.300 0.177 0.000 1.083 118 I CB 1.447 39.605 38.000 0.263 0.000 1.223 118 I HN 0.085 nan 8.210 nan 0.000 0.443 119 H N 7.004 126.019 119.070 -0.092 0.000 3.140 119 H HA 0.359 4.888 4.556 -0.046 0.000 0.336 119 H C -2.942 172.364 175.328 -0.037 0.000 1.142 119 H CA -0.592 55.273 56.048 -0.305 0.000 1.308 119 H CB 3.004 32.645 29.762 -0.201 0.000 1.970 119 H HN 0.243 nan 8.280 nan 0.000 0.521 120 P HA 0.134 nan 4.420 nan 0.000 0.274 120 P C -0.641 176.713 177.300 0.089 0.000 1.246 120 P CA -0.384 62.699 63.100 -0.028 0.000 0.795 120 P CB 1.472 33.085 31.700 -0.146 0.000 1.006 121 V N 1.441 121.305 119.914 -0.084 0.000 2.837 121 V HA 0.261 4.355 4.120 -0.044 0.000 0.310 121 V C 0.013 175.913 176.094 -0.323 0.000 1.059 121 V CA -0.486 61.499 62.300 -0.525 0.000 1.004 121 V CB 1.246 32.459 31.823 -1.016 0.000 1.045 121 V HN 0.705 nan 8.190 nan 0.000 0.465 122 C N 5.103 124.158 119.300 -0.409 0.000 2.500 122 C HA 0.490 4.923 4.460 -0.044 0.000 0.367 122 C C 0.203 175.134 174.990 -0.099 0.000 1.283 122 C CA -0.913 57.914 59.018 -0.318 0.000 2.456 122 C CB -0.097 27.223 27.740 -0.701 0.000 2.457 122 C HN 0.706 nan 8.230 nan 0.000 0.632 123 L N 3.388 124.647 121.223 0.060 0.000 2.325 123 L HA 0.420 4.733 4.340 -0.044 0.000 0.279 123 L C -1.836 175.245 176.870 0.352 0.000 1.054 123 L CA -1.382 53.572 54.840 0.189 0.000 0.804 123 L CB 1.000 43.146 42.059 0.145 0.000 1.200 123 L HN 0.465 nan 8.230 nan 0.000 0.436 124 P HA 0.104 nan 4.420 nan 0.000 0.272 124 P C -1.543 175.843 177.300 0.143 0.000 1.240 124 P CA -0.363 62.845 63.100 0.180 0.000 0.791 124 P CB 0.682 32.424 31.700 0.070 0.000 0.978 125 D N -1.146 119.211 120.400 -0.071 0.000 2.384 125 D HA 0.276 4.889 4.640 -0.044 0.000 0.250 125 D C 1.288 177.285 176.300 -0.505 0.000 1.029 125 D CA -0.967 52.975 54.000 -0.096 0.000 0.990 125 D CB 0.890 41.660 40.800 -0.049 0.000 1.175 125 D HN 0.228 nan 8.370 nan 0.000 0.532 126 R N -0.178 119.964 120.500 -0.598 0.000 2.117 126 R HA -0.183 4.130 4.340 -0.044 0.000 0.243 126 R C 1.386 177.373 176.300 -0.521 0.000 1.143 126 R CA 1.630 57.184 56.100 -0.910 0.000 0.968 126 R CB -0.045 30.068 30.300 -0.312 0.000 0.863 126 R HN 0.602 nan 8.270 nan 0.000 0.444 127 E N -0.109 119.899 120.200 -0.320 0.000 2.051 127 E HA -0.040 4.283 4.350 -0.044 0.000 0.189 127 E C 0.449 176.888 176.600 -0.267 0.000 0.979 127 E CA 0.654 56.915 56.400 -0.232 0.000 0.803 127 E CB -0.765 28.843 29.700 -0.152 0.000 0.761 127 E HN 0.095 nan 8.360 nan 0.000 0.451 128 T N 2.723 117.081 114.554 -0.326 0.000 2.829 128 T HA 0.221 4.544 4.350 -0.044 0.000 0.293 128 T C 1.065 175.555 174.700 -0.352 0.000 0.970 128 T CA 0.518 62.386 62.100 -0.387 0.000 1.168 128 T CB 0.249 68.726 68.868 -0.652 0.000 0.911 128 T HN 0.287 nan 8.240 nan 0.000 0.535 129 L N 1.076 122.232 121.223 -0.112 0.000 3.558 129 L HA -0.137 4.176 4.340 -0.044 0.000 0.422 129 L C 0.725 177.518 176.870 -0.128 0.000 0.740 129 L CA 0.309 55.145 54.840 -0.006 0.000 2.578 129 L CB -1.099 40.943 42.059 -0.028 0.000 1.116 129 L HN 0.563 nan 8.230 nan 0.000 0.626 130 L N 2.854 123.927 121.223 -0.250 0.000 2.384 130 L HA 0.169 4.482 4.340 -0.044 0.000 0.258 130 L C 0.237 176.882 176.870 -0.375 0.000 1.266 130 L CA 0.717 55.342 54.840 -0.358 0.000 1.162 130 L CB -0.008 41.809 42.059 -0.403 0.000 1.375 130 L HN 0.235 nan 8.230 nan 0.000 0.420 131 Q N 1.899 121.416 119.800 -0.471 0.000 2.337 131 Q HA 0.454 4.767 4.340 -0.044 0.000 0.270 131 Q C -0.104 175.643 176.000 -0.421 0.000 1.043 131 Q CA -0.812 54.641 55.803 -0.583 0.000 0.794 131 Q CB 2.579 30.652 28.738 -1.108 0.000 1.281 131 Q HN 0.533 nan 8.270 nan 0.000 0.446 132 A N 1.388 124.040 122.820 -0.280 0.000 2.572 132 A HA 0.276 4.570 4.320 -0.044 0.000 0.256 132 A C 1.284 178.811 177.584 -0.095 0.000 1.041 132 A CA 1.468 53.403 52.037 -0.169 0.000 0.790 132 A CB -0.875 18.041 19.000 -0.140 0.000 0.947 132 A HN 1.118 nan 8.150 nan 0.000 0.518 133 G N 1.553 110.340 108.800 -0.021 0.000 2.313 133 G HA2 -0.216 3.717 3.960 -0.044 0.000 0.215 133 G HA3 -0.216 3.717 3.960 -0.044 0.000 0.215 133 G C 0.104 175.123 174.900 0.199 0.000 1.023 133 G CA 0.134 45.280 45.100 0.077 0.000 0.626 133 G HN 0.803 nan 8.290 nan 0.000 0.503 134 Y N 2.693 122.949 120.300 -0.074 0.000 2.526 134 Y HA 0.492 5.015 4.550 -0.045 0.000 0.330 134 Y C 1.238 177.106 175.900 -0.053 0.000 1.156 134 Y CA -0.504 57.554 58.100 -0.069 0.000 1.419 134 Y CB 0.491 38.897 38.460 -0.090 0.000 1.250 134 Y HN 0.167 nan 8.280 nan 0.000 0.540 135 K N 2.055 122.487 120.400 0.054 0.000 2.174 135 K HA 0.606 4.899 4.320 -0.044 0.000 0.275 135 K C 0.458 177.030 176.600 -0.046 0.000 1.015 135 K CA -0.472 55.817 56.287 0.003 0.000 0.933 135 K CB 1.193 33.682 32.500 -0.020 0.000 1.025 135 K HN 0.849 nan 8.250 nan 0.000 0.463 136 G N 1.099 109.786 108.800 -0.188 0.000 2.735 136 G HA2 0.512 4.446 3.960 -0.044 0.000 0.301 136 G HA3 0.512 4.446 3.960 -0.044 0.000 0.301 136 G C -1.301 173.216 174.900 -0.638 0.000 1.279 136 G CA -0.635 44.075 45.100 -0.650 0.000 1.019 136 G HN 0.516 nan 8.290 nan 0.000 0.497 137 R N -1.065 119.070 120.500 -0.609 0.000 2.599 137 R HA 0.624 4.938 4.340 -0.044 0.000 0.295 137 R C -1.370 174.768 176.300 -0.270 0.000 0.963 137 R CA -0.631 55.301 56.100 -0.279 0.000 0.883 137 R CB 2.097 32.374 30.300 -0.040 0.000 1.171 137 R HN 0.640 nan 8.270 nan 0.000 0.450 138 V N 1.802 121.659 119.914 -0.096 0.000 2.709 138 V HA 0.738 4.831 4.120 -0.044 0.000 0.308 138 V C -0.877 175.232 176.094 0.026 0.000 1.062 138 V CA -0.181 62.146 62.300 0.046 0.000 0.901 138 V CB 1.996 33.959 31.823 0.233 0.000 1.003 138 V HN 0.981 nan 8.190 nan 0.000 0.425 139 T N 1.893 116.458 114.554 0.018 0.000 2.908 139 T HA 1.006 5.330 4.350 -0.044 0.000 0.290 139 T C 0.020 174.651 174.700 -0.116 0.000 1.034 139 T CA -0.267 61.777 62.100 -0.092 0.000 1.010 139 T CB 1.547 70.319 68.868 -0.161 0.000 1.068 139 T HN 2.143 nan 8.240 nan 0.000 0.481 140 G N -0.211 108.439 108.800 -0.250 0.000 2.338 140 G HA2 0.396 4.329 3.960 -0.044 0.000 0.295 140 G HA3 0.396 4.329 3.960 -0.044 0.000 0.295 140 G C -1.148 173.608 174.900 -0.240 0.000 1.461 140 G CA -0.835 44.146 45.100 -0.200 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.556 141 W N 1.260 122.582 121.300 0.036 0.000 3.223 141 W HA 0.378 5.010 4.660 -0.046 0.000 0.389 141 W C 1.053 177.594 176.519 0.036 0.000 1.118 141 W CA -0.071 57.287 57.345 0.022 0.000 1.902 141 W CB 0.800 30.273 29.460 0.021 0.000 1.094 141 W HN 0.801 nan 8.180 nan 0.000 0.666 142 G N 1.203 110.122 108.800 0.199 0.000 2.553 142 G HA2 0.026 3.960 3.960 -0.044 0.000 0.278 142 G HA3 0.026 3.960 3.960 -0.044 0.000 0.278 142 G C 0.354 175.325 174.900 0.117 0.000 1.349 142 G CA -0.575 44.618 45.100 0.155 0.000 1.037 142 G HN -0.111 nan 8.290 nan 0.000 0.508 143 N N -0.573 118.186 118.700 0.098 0.000 2.345 143 N HA -0.026 4.688 4.740 -0.044 0.000 0.243 143 N C 1.169 176.720 175.510 0.067 0.000 1.246 143 N CA 0.047 53.144 53.050 0.078 0.000 0.863 143 N CB 1.170 39.699 38.487 0.069 0.000 1.096 143 N HN 0.307 nan 8.380 nan 0.000 0.446 144 L N 0.157 121.414 121.223 0.057 0.000 2.558 144 L HA 0.115 4.428 4.340 -0.044 0.000 0.225 144 L C 1.113 178.009 176.870 0.043 0.000 1.128 144 L CA 0.466 55.334 54.840 0.047 0.000 0.868 144 L CB -0.458 41.625 42.059 0.041 0.000 1.006 144 L HN 0.669 nan 8.230 nan 0.000 0.454 145 K N -0.060 120.367 120.400 0.045 0.000 2.672 145 K HA 0.438 4.731 4.320 -0.044 0.000 0.295 145 K C -0.510 176.116 176.600 0.043 0.000 1.042 145 K CA -0.765 55.547 56.287 0.041 0.000 0.869 145 K CB 0.644 33.164 32.500 0.034 0.000 1.541 145 K HN -0.023 nan 8.250 nan 0.000 0.396 152 P HA 0.140 nan 4.420 nan 0.000 0.279 152 P C 0.038 177.393 177.300 0.092 0.000 1.252 152 P CA -0.394 62.753 63.100 0.080 0.000 0.811 152 P CB 1.973 33.723 31.700 0.083 0.000 1.035 153 S N 0.475 116.212 115.700 0.062 0.000 2.456 153 S HA 0.101 4.544 4.470 -0.044 0.000 0.224 153 S C 0.792 175.425 174.600 0.056 0.000 1.035 153 S CA 0.582 58.816 58.200 0.056 0.000 0.940 153 S CB -0.409 62.813 63.200 0.036 0.000 0.799 153 S HN 0.439 nan 8.310 nan 0.000 0.508 154 V N -0.712 119.209 119.914 0.010 0.000 3.141 154 V HA 0.682 4.776 4.120 -0.044 0.000 0.312 154 V C -0.303 175.704 176.094 -0.145 0.000 1.157 154 V CA -1.491 60.746 62.300 -0.105 0.000 1.041 154 V CB 1.029 32.622 31.823 -0.383 0.000 1.071 154 V HN 0.228 nan 8.190 nan 0.000 0.441 155 L N 2.596 123.604 121.223 -0.359 0.000 2.601 155 L HA 0.226 4.539 4.340 -0.044 0.000 0.277 155 L C 0.266 176.880 176.870 -0.426 0.000 1.219 155 L CA 1.158 55.544 54.840 -0.757 0.000 0.915 155 L CB -0.182 41.360 42.059 -0.863 0.000 1.160 155 L HN 0.811 nan 8.230 nan 0.000 0.494 156 Q N 3.922 123.508 119.800 -0.356 0.000 2.214 156 Q HA 0.560 4.873 4.340 -0.044 0.000 0.251 156 Q C -0.821 175.081 176.000 -0.163 0.000 0.936 156 Q CA -0.432 55.261 55.803 -0.182 0.000 0.894 156 Q CB 2.210 30.888 28.738 -0.100 0.000 1.252 156 Q HN 0.583 nan 8.270 nan 0.000 0.448 157 V N 0.970 120.827 119.914 -0.094 0.000 2.876 157 V HA 0.809 4.902 4.120 -0.044 0.000 0.312 157 V C -1.504 174.579 176.094 -0.019 0.000 1.085 157 V CA -0.682 61.576 62.300 -0.071 0.000 0.945 157 V CB 2.364 34.138 31.823 -0.081 0.000 1.017 157 V HN 0.512 nan 8.190 nan 0.000 0.428 158 V N 5.669 125.583 119.914 0.000 0.000 2.852 158 V HA 0.596 4.690 4.120 -0.044 0.000 0.300 158 V C -1.433 174.679 176.094 0.030 0.000 1.205 158 V CA -0.693 61.631 62.300 0.040 0.000 0.940 158 V CB 2.577 34.444 31.823 0.074 0.000 1.047 158 V HN 1.017 nan 8.190 nan 0.000 0.429 159 N N 6.587 125.320 118.700 0.055 0.000 2.419 159 N HA 0.697 5.410 4.740 -0.044 0.000 0.277 159 N C -1.106 174.439 175.510 0.059 0.000 1.006 159 N CA -0.204 52.860 53.050 0.024 0.000 0.923 159 N CB 2.043 40.558 38.487 0.046 0.000 1.140 159 N HN 0.569 nan 8.380 nan 0.000 0.488 160 L N 2.612 123.819 121.223 -0.027 0.000 2.401 160 L HA 0.573 4.887 4.340 -0.044 0.000 0.266 160 L C -2.388 174.430 176.870 -0.087 0.000 0.991 160 L CA -1.932 52.862 54.840 -0.076 0.000 0.818 160 L CB 3.016 45.117 42.059 0.070 0.000 1.321 160 L HN 0.258 nan 8.230 nan 0.000 0.413 161 P HA 0.304 nan 4.420 nan 0.000 0.288 161 P C -0.492 176.778 177.300 -0.051 0.000 1.267 161 P CA -0.381 62.643 63.100 -0.127 0.000 0.815 161 P CB 1.344 32.903 31.700 -0.235 0.000 0.989 162 I N 1.703 122.271 120.570 -0.004 0.000 2.754 162 I HA 0.099 4.242 4.170 -0.044 0.000 0.285 162 I C 0.617 176.657 176.117 -0.129 0.000 1.166 162 I CA -0.134 61.124 61.300 -0.069 0.000 1.417 162 I CB 0.518 38.423 38.000 -0.158 0.000 1.382 162 I HN 0.056 nan 8.210 nan 0.000 0.588 163 V N 4.636 124.439 119.914 -0.185 0.000 2.667 163 V HA 0.189 4.283 4.120 -0.044 0.000 0.308 163 V C -0.249 175.711 176.094 -0.222 0.000 1.048 163 V CA -0.909 61.233 62.300 -0.264 0.000 0.928 163 V CB 1.845 33.351 31.823 -0.528 0.000 1.004 163 V HN 0.662 nan 8.190 nan 0.000 0.444 164 E N 2.111 122.201 120.200 -0.185 0.000 2.529 164 E HA -0.019 4.304 4.350 -0.044 0.000 0.259 164 E C 1.190 177.715 176.600 -0.124 0.000 0.966 164 E CA 0.263 56.584 56.400 -0.132 0.000 0.937 164 E CB 0.264 29.906 29.700 -0.097 0.000 0.923 164 E HN 0.572 nan 8.360 nan 0.000 0.468 165 R N 5.278 125.735 120.500 -0.073 0.000 2.113 165 R HA -0.191 4.122 4.340 -0.044 0.000 0.244 165 R C -0.925 175.367 176.300 -0.012 0.000 1.142 165 R CA 1.964 58.048 56.100 -0.027 0.000 0.953 165 R CB -1.056 29.248 30.300 0.007 0.000 0.860 165 R HN 0.450 nan 8.270 nan 0.000 0.438 166 P HA -0.158 nan 4.420 nan 0.000 0.213 166 P C 1.501 178.803 177.300 0.004 0.000 1.170 166 P CA 1.426 64.528 63.100 0.004 0.000 0.902 166 P CB -0.113 31.586 31.700 -0.002 0.000 0.789 167 V N -0.538 119.353 119.914 -0.037 0.000 2.317 167 V HA -0.338 3.755 4.120 -0.044 0.000 0.251 167 V C 2.634 178.695 176.094 -0.054 0.000 1.065 167 V CA 2.105 64.374 62.300 -0.053 0.000 1.049 167 V CB -1.595 30.141 31.823 -0.145 0.000 0.651 167 V HN 0.225 nan 8.190 nan 0.000 0.450 168 c N -0.432 118.102 118.600 -0.109 0.000 2.442 168 c HA -0.152 4.392 4.570 -0.044 0.000 0.279 168 c C 2.781 177.006 174.090 0.225 0.000 1.237 168 c CA 1.124 57.440 56.329 -0.021 0.000 1.722 168 c CB -0.936 41.530 42.510 -0.073 0.000 2.056 168 c HN 0.538 nan 8.230 nan 0.000 0.469 169 K N 0.473 120.971 120.400 0.162 0.000 2.063 169 K HA -0.161 4.132 4.320 -0.044 0.000 0.208 169 K C 1.234 177.923 176.600 0.150 0.000 1.048 169 K CA 1.609 57.996 56.287 0.166 0.000 0.928 169 K CB -0.330 32.234 32.500 0.108 0.000 0.713 169 K HN 0.452 nan 8.250 nan 0.000 0.442 170 D N -0.094 120.380 120.400 0.123 0.000 2.378 170 D HA -0.056 4.558 4.640 -0.044 0.000 0.227 170 D C 1.475 177.867 176.300 0.154 0.000 1.012 170 D CA 0.694 54.763 54.000 0.115 0.000 0.905 170 D CB 0.152 41.005 40.800 0.088 0.000 0.895 170 D HN 0.196 nan 8.370 nan 0.000 0.532 171 S N -2.021 113.813 115.700 0.223 0.000 2.535 171 S HA 0.101 4.545 4.470 -0.044 0.000 0.214 171 S C 0.920 175.656 174.600 0.228 0.000 0.980 171 S CA -0.243 58.118 58.200 0.268 0.000 0.907 171 S CB 0.733 64.206 63.200 0.454 0.000 0.790 171 S HN 0.074 nan 8.310 nan 0.000 0.510 172 T N 0.148 114.825 114.554 0.204 0.000 2.841 172 T HA 0.507 4.831 4.350 -0.044 0.000 0.296 172 T C -0.235 174.524 174.700 0.098 0.000 1.166 172 T CA -0.806 61.390 62.100 0.159 0.000 1.007 172 T CB 1.673 70.654 68.868 0.188 0.000 1.253 172 T HN 0.113 nan 8.240 nan 0.000 0.511 173 R N 0.909 121.442 120.500 0.055 0.000 2.312 173 R HA 0.396 4.710 4.340 -0.044 0.000 0.205 173 R C 0.401 176.693 176.300 -0.015 0.000 0.904 173 R CA -0.020 56.091 56.100 0.019 0.000 1.052 173 R CB 0.164 30.467 30.300 0.004 0.000 1.014 173 R HN 0.503 nan 8.270 nan 0.000 0.503 174 I N 1.703 122.254 120.570 -0.033 0.000 2.519 174 I HA 0.062 4.206 4.170 -0.044 0.000 0.287 174 I C 0.691 176.780 176.117 -0.048 0.000 1.047 174 I CA -0.450 60.784 61.300 -0.110 0.000 1.381 174 I CB 0.832 38.661 38.000 -0.284 0.000 1.417 174 I HN -0.049 nan 8.210 nan 0.000 0.540 175 R N 6.396 126.856 120.500 -0.067 0.000 2.404 175 R HA 0.197 4.510 4.340 -0.044 0.000 0.315 175 R C -0.728 175.586 176.300 0.023 0.000 1.032 175 R CA -0.420 55.668 56.100 -0.021 0.000 0.992 175 R CB 0.220 30.492 30.300 -0.045 0.000 0.959 175 R HN 0.398 nan 8.270 nan 0.000 0.428 176 I N 4.157 124.780 120.570 0.089 0.000 2.440 176 I HA 0.163 4.306 4.170 -0.044 0.000 0.294 176 I C 1.045 177.236 176.117 0.123 0.000 0.995 176 I CA -0.141 61.257 61.300 0.163 0.000 1.306 176 I CB 1.162 39.310 38.000 0.248 0.000 1.407 176 I HN 0.728 nan 8.210 nan 0.000 0.501 177 T N 0.039 114.676 114.554 0.139 0.000 2.938 177 T HA 0.363 4.687 4.350 -0.044 0.000 0.285 177 T C 0.620 175.382 174.700 0.103 0.000 1.028 177 T CA -0.633 61.521 62.100 0.090 0.000 1.005 177 T CB 1.697 70.598 68.868 0.056 0.000 1.157 177 T HN 0.433 nan 8.240 nan 0.000 0.550 178 D N 0.465 120.897 120.400 0.055 0.000 2.264 178 D HA -0.047 4.566 4.640 -0.044 0.000 0.208 178 D C 1.173 177.484 176.300 0.018 0.000 0.966 178 D CA 0.782 54.802 54.000 0.033 0.000 0.864 178 D CB -0.141 40.648 40.800 -0.017 0.000 0.933 178 D HN 0.473 nan 8.370 nan 0.000 0.499 179 N N 0.160 118.882 118.700 0.036 0.000 2.370 179 N HA 0.048 4.761 4.740 -0.044 0.000 0.198 179 N C 0.302 175.928 175.510 0.193 0.000 1.156 179 N CA 0.255 53.339 53.050 0.056 0.000 0.839 179 N CB 0.331 38.820 38.487 0.004 0.000 0.989 179 N HN 0.358 nan 8.380 nan 0.000 0.468 180 M N -0.260 119.482 119.600 0.237 0.000 2.658 180 M HA 0.563 5.016 4.480 -0.044 0.000 0.295 180 M C -0.906 175.569 176.300 0.292 0.000 1.248 180 M CA -1.160 54.282 55.300 0.237 0.000 0.843 180 M CB 2.304 35.062 32.600 0.263 0.000 1.749 180 M HN -0.097 nan 8.290 nan 0.000 0.464 181 F N -0.794 119.196 119.950 0.067 0.000 2.664 181 F HA 0.941 5.441 4.527 -0.045 0.000 0.317 181 F C -1.452 174.198 175.800 -0.251 0.000 1.108 181 F CA -1.319 56.622 58.000 -0.098 0.000 0.957 181 F CB 1.016 39.899 39.000 -0.195 0.000 1.365 181 F HN 0.777 nan 8.300 nan 0.000 0.475 182 c N 1.167 119.618 118.600 -0.247 0.000 2.707 182 c HA 1.009 5.552 4.570 -0.044 0.000 0.313 182 c C -0.254 173.724 174.090 -0.188 0.000 1.209 182 c CA -0.689 55.332 56.329 -0.514 0.000 1.635 182 c CB 0.669 42.541 42.510 -1.063 0.000 2.206 182 c HN 1.221 nan 8.230 nan 0.000 0.485 183 A N 0.688 123.463 122.820 -0.075 0.000 2.422 183 A HA 0.777 5.071 4.320 -0.044 0.000 0.302 183 A C -1.477 176.209 177.584 0.170 0.000 1.041 183 A CA -0.387 51.672 52.037 0.038 0.000 0.708 183 A CB 0.607 19.648 19.000 0.068 0.000 1.257 183 A HN 0.777 nan 8.150 nan 0.000 0.414 184 Y N 1.054 121.465 120.300 0.184 0.000 2.301 184 Y HA 0.269 4.792 4.550 -0.045 0.000 0.328 184 Y C 1.455 177.469 175.900 0.191 0.000 1.242 184 Y CA 0.222 58.419 58.100 0.161 0.000 1.323 184 Y CB 1.176 39.690 38.460 0.089 0.000 1.266 184 Y HN 0.798 nan 8.280 nan 0.000 0.527 185 K N 0.994 121.611 120.400 0.362 0.000 2.365 185 K HA -0.075 4.219 4.320 -0.044 0.000 0.199 185 K C -0.147 176.548 176.600 0.157 0.000 1.045 185 K CA 0.406 56.856 56.287 0.271 0.000 0.962 185 K CB -0.203 32.435 32.500 0.230 0.000 0.759 185 K HN 0.544 nan 8.250 nan 0.000 0.469 186 K N 1.143 121.328 120.400 -0.359 0.000 2.362 186 K HA -0.292 4.002 4.320 -0.044 0.000 0.241 186 K C 0.125 176.490 176.600 -0.392 0.000 1.168 186 K CA 1.240 57.212 56.287 -0.525 0.000 1.153 186 K CB -0.235 31.674 32.500 -0.985 0.000 0.650 186 K HN 0.320 nan 8.250 nan 0.000 0.383 187 R N 0.088 120.499 120.500 -0.147 0.000 3.121 187 R HA 0.837 5.150 4.340 -0.044 0.000 0.242 187 R C -0.299 176.092 176.300 0.152 0.000 1.402 187 R CA -0.923 55.221 56.100 0.073 0.000 1.042 187 R CB 1.495 31.820 30.300 0.042 0.000 1.410 187 R HN 1.018 nan 8.270 nan 0.000 0.494 188 G N 0.241 109.132 108.800 0.153 0.000 2.535 188 G HA2 0.256 4.190 3.960 -0.044 0.000 0.662 188 G HA3 0.256 4.190 3.960 -0.044 0.000 0.662 188 G C -2.056 172.938 174.900 0.157 0.000 1.417 188 G CA -0.206 44.981 45.100 0.146 0.000 0.866 188 G HN 0.774 nan 8.290 nan 0.000 0.647 189 D N -0.350 120.127 120.400 0.130 0.000 2.671 189 D HA 0.781 5.394 4.640 -0.044 0.000 0.273 189 D C 0.419 176.799 176.300 0.134 0.000 1.264 189 D CA 0.601 54.685 54.000 0.140 0.000 0.788 189 D CB 1.617 42.479 40.800 0.103 0.000 1.324 189 D HN 1.262 nan 8.370 nan 0.000 0.424 190 A N 0.081 122.991 122.820 0.151 0.000 2.296 190 A HA 0.653 4.947 4.320 -0.044 0.000 0.264 190 A C 0.099 177.735 177.584 0.086 0.000 1.097 190 A CA -0.105 52.004 52.037 0.121 0.000 0.811 190 A CB 0.416 19.484 19.000 0.112 0.000 1.072 190 A HN 0.680 nan 8.150 nan 0.000 0.495 191 c N -2.192 116.459 118.600 0.086 0.000 3.316 191 c HA 0.683 5.227 4.570 -0.044 0.000 0.360 191 c C 0.443 174.592 174.090 0.097 0.000 1.560 191 c CA 0.314 56.693 56.329 0.083 0.000 1.229 191 c CB 0.642 43.197 42.510 0.076 0.000 1.823 191 c HN 1.407 nan 8.230 nan 0.000 0.440 192 E N -0.013 120.244 120.200 0.096 0.000 2.558 192 E HA 0.377 4.701 4.350 -0.044 0.000 0.255 192 E C 1.253 177.923 176.600 0.116 0.000 0.968 192 E CA 0.984 57.449 56.400 0.108 0.000 0.939 192 E CB -0.623 29.131 29.700 0.090 0.000 0.921 192 E HN 2.511 nan 8.360 nan 0.000 0.477 193 G N 1.814 110.695 108.800 0.134 0.000 2.307 193 G HA2 -0.233 3.700 3.960 -0.044 0.000 0.210 193 G HA3 -0.233 3.700 3.960 -0.044 0.000 0.210 193 G C 0.936 175.935 174.900 0.166 0.000 1.005 193 G CA 0.561 45.748 45.100 0.145 0.000 0.634 193 G HN 0.601 nan 8.290 nan 0.000 0.496 194 D N 1.147 121.638 120.400 0.151 0.000 2.333 194 D HA 0.191 4.804 4.640 -0.044 0.000 0.208 194 D C 1.304 177.693 176.300 0.148 0.000 0.984 194 D CA 0.709 54.800 54.000 0.150 0.000 0.873 194 D CB 0.079 40.955 40.800 0.126 0.000 0.935 194 D HN 0.325 nan 8.370 nan 0.000 0.521 195 S N -0.215 115.573 115.700 0.147 0.000 2.715 195 S HA 0.159 4.603 4.470 -0.044 0.000 0.318 195 S C 1.580 176.221 174.600 0.068 0.000 1.242 195 S CA 1.046 59.327 58.200 0.135 0.000 1.044 195 S CB 0.423 63.730 63.200 0.178 0.000 0.760 195 S HN 0.540 nan 8.310 nan 0.000 0.501 196 G N 2.598 111.436 108.800 0.063 0.000 2.253 196 G HA2 -0.214 3.719 3.960 -0.044 0.000 0.251 196 G HA3 -0.214 3.719 3.960 -0.044 0.000 0.251 196 G C 0.452 175.440 174.900 0.147 0.000 0.998 196 G CA 0.108 45.251 45.100 0.072 0.000 0.621 196 G HN 1.187 nan 8.290 nan 0.000 0.524 197 G N 1.152 110.053 108.800 0.169 0.000 2.594 197 G HA2 0.540 4.474 3.960 -0.044 0.000 0.243 197 G HA3 0.540 4.474 3.960 -0.044 0.000 0.243 197 G C -1.751 173.294 174.900 0.242 0.000 1.229 197 G CA -0.091 45.129 45.100 0.199 0.000 0.843 197 G HN 0.372 nan 8.290 nan 0.000 0.578 198 P HA 0.231 nan 4.420 nan 0.000 0.279 198 P C -1.216 176.281 177.300 0.329 0.000 1.239 198 P CA -0.424 62.840 63.100 0.275 0.000 0.789 198 P CB 1.278 33.122 31.700 0.240 0.000 0.933 199 F N 4.902 124.970 119.950 0.196 0.000 2.385 199 F HA 0.407 4.907 4.527 -0.044 0.000 0.360 199 F C -0.506 175.375 175.800 0.136 0.000 1.122 199 F CA -0.575 57.506 58.000 0.135 0.000 1.090 199 F CB 0.792 39.809 39.000 0.029 0.000 1.150 199 F HN 0.188 nan 8.300 nan 0.000 0.472 200 V N 4.542 124.446 119.914 -0.017 0.000 2.960 200 V HA 0.729 4.823 4.120 -0.044 0.000 0.315 200 V C -0.776 175.376 176.094 0.097 0.000 1.087 200 V CA -1.029 61.345 62.300 0.123 0.000 0.982 200 V CB 2.098 34.025 31.823 0.173 0.000 1.039 200 V HN 0.841 nan 8.190 nan 0.000 0.437 201 M N 2.184 121.911 119.600 0.211 0.000 2.518 201 M HA 0.561 5.014 4.480 -0.044 0.000 0.300 201 M C -0.889 175.401 176.300 -0.017 0.000 1.175 201 M CA -0.607 54.754 55.300 0.101 0.000 0.890 201 M CB 2.720 35.338 32.600 0.031 0.000 1.710 201 M HN 0.768 nan 8.290 nan 0.000 0.453 202 K N 1.072 121.216 120.400 -0.427 0.000 2.253 202 K HA 0.369 4.662 4.320 -0.044 0.000 0.277 202 K C 0.212 176.591 176.600 -0.367 0.000 1.053 202 K CA -0.176 55.646 56.287 -0.774 0.000 0.892 202 K CB 1.497 33.154 32.500 -1.405 0.000 1.102 202 K HN 0.737 nan 8.250 nan 0.000 0.469 203 S N 3.783 119.368 115.700 -0.191 0.000 2.110 203 S HA -0.164 4.279 4.470 -0.044 0.000 0.152 203 S C 0.791 175.298 174.600 -0.155 0.000 1.404 203 S CA 1.236 59.360 58.200 -0.127 0.000 2.390 203 S CB -0.409 62.777 63.200 -0.025 0.000 0.276 203 S HN 1.028 nan 8.310 nan 0.000 0.349 204 N N 1.145 119.833 118.700 -0.020 0.000 2.048 204 N HA -0.370 4.343 4.740 -0.044 0.000 0.229 204 N C -0.138 175.363 175.510 -0.014 0.000 1.384 204 N CA 1.149 54.200 53.050 0.002 0.000 0.812 204 N CB -1.496 37.017 38.487 0.044 0.000 1.303 204 N HN 0.676 nan 8.380 nan 0.000 0.639 205 N N -1.629 117.036 118.700 -0.058 0.000 2.800 205 N HA -0.163 4.551 4.740 -0.044 0.000 0.250 205 N C -0.789 174.641 175.510 -0.133 0.000 1.078 205 N CA 1.161 54.144 53.050 -0.112 0.000 0.804 205 N CB -0.808 37.639 38.487 -0.067 0.000 1.135 205 N HN 0.617 nan 8.380 nan 0.000 0.565 206 R N -0.622 119.830 120.500 -0.080 0.000 2.598 206 R HA 0.375 4.688 4.340 -0.044 0.000 0.279 206 R C -0.372 175.824 176.300 -0.174 0.000 0.984 206 R CA -0.445 55.598 56.100 -0.095 0.000 0.999 206 R CB 0.684 30.912 30.300 -0.120 0.000 1.114 206 R HN 0.031 nan 8.270 nan 0.000 0.493 207 W N 1.773 122.976 121.300 -0.162 0.000 2.338 207 W HA 0.300 4.937 4.660 -0.038 0.000 0.307 207 W C -0.583 175.656 176.519 -0.467 0.000 1.167 207 W CA -0.104 57.116 57.345 -0.208 0.000 1.208 207 W CB 0.544 29.861 29.460 -0.238 0.000 1.228 207 W HN 0.402 nan 8.180 nan 0.000 0.499 208 Y N 1.363 121.662 120.300 -0.001 0.000 2.393 208 Y HA 0.223 4.747 4.550 -0.043 0.000 0.341 208 Y C 0.292 176.176 175.900 -0.027 0.000 0.988 208 Y CA -1.307 56.762 58.100 -0.052 0.000 1.078 208 Y CB 1.736 40.178 38.460 -0.030 0.000 1.203 208 Y HN 0.300 nan 8.280 nan 0.000 0.453 209 Q N 3.412 123.263 119.800 0.086 0.000 2.344 209 Q HA 0.154 4.467 4.340 -0.044 0.000 0.253 209 Q C 0.133 176.271 176.000 0.229 0.000 1.050 209 Q CA -0.340 55.539 55.803 0.126 0.000 0.912 209 Q CB 0.604 29.381 28.738 0.064 0.000 1.258 209 Q HN 0.779 nan 8.270 nan 0.000 0.443 210 M N 1.914 121.692 119.600 0.297 0.000 2.394 210 M HA 0.241 4.694 4.480 -0.044 0.000 0.266 210 M C 0.772 177.285 176.300 0.354 0.000 1.098 210 M CA 0.652 56.103 55.300 0.252 0.000 1.149 210 M CB -0.091 32.615 32.600 0.175 0.000 1.369 210 M HN 0.563 nan 8.290 nan 0.000 0.450 211 G N 0.076 109.163 108.800 0.479 0.000 2.660 211 G HA2 0.704 4.637 3.960 -0.044 0.000 0.294 211 G HA3 0.704 4.637 3.960 -0.044 0.000 0.294 211 G C -1.418 173.702 174.900 0.368 0.000 1.369 211 G CA -0.601 44.739 45.100 0.401 0.000 0.912 211 G HN 0.128 nan 8.290 nan 0.000 0.479 212 I N 0.953 121.691 120.570 0.280 0.000 2.406 212 I HA 0.249 4.392 4.170 -0.044 0.000 0.290 212 I C 0.131 176.379 176.117 0.218 0.000 0.999 212 I CA -1.089 60.365 61.300 0.256 0.000 1.124 212 I CB 2.209 40.322 38.000 0.188 0.000 1.289 212 I HN 0.113 nan 8.210 nan 0.000 0.441 213 V N 5.252 125.299 119.914 0.221 0.000 2.475 213 V HA -0.051 4.042 4.120 -0.044 0.000 0.292 213 V C 0.863 176.959 176.094 0.005 0.000 1.003 213 V CA 0.729 63.018 62.300 -0.018 0.000 1.120 213 V CB 0.563 32.447 31.823 0.101 0.000 0.937 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 4.968 120.590 115.700 -0.131 0.000 3.066 214 S HA 0.349 4.793 4.470 -0.044 0.000 0.235 214 S C -0.112 174.636 174.600 0.246 0.000 0.995 214 S CA -0.036 58.263 58.200 0.164 0.000 0.835 214 S CB 0.590 63.886 63.200 0.160 0.000 0.814 214 S HN 0.886 nan 8.310 nan 0.000 0.594 215 W N 0.122 121.375 121.300 -0.079 0.000 3.146 215 W HA 0.661 5.294 4.660 -0.045 0.000 0.319 215 W C -0.734 175.781 176.519 -0.008 0.000 1.258 215 W CA -0.788 56.507 57.345 -0.082 0.000 1.189 215 W CB 0.400 29.778 29.460 -0.136 0.000 1.412 215 W HN 0.447 nan 8.180 nan 0.000 0.567 216 G N 0.613 109.570 108.800 0.261 0.000 2.692 216 G HA2 0.541 4.475 3.960 -0.044 0.000 0.291 216 G HA3 0.541 4.475 3.960 -0.044 0.000 0.291 216 G C -1.718 173.352 174.900 0.283 0.000 1.423 216 G CA -0.825 44.397 45.100 0.204 0.000 0.843 216 G HN 0.485 nan 8.290 nan 0.000 0.486 220 c N 0.610 119.241 118.600 0.052 0.000 3.246 220 c HA 0.799 5.343 4.570 -0.044 0.000 0.204 220 c C 0.071 174.184 174.090 0.040 0.000 1.879 220 c CA -0.665 55.695 56.329 0.052 0.000 1.318 220 c CB -1.296 41.248 42.510 0.057 0.000 2.288 220 c HN 0.612 nan 8.230 nan 0.000 0.530 221 R N 0.527 121.021 120.500 -0.010 0.000 3.513 221 R HA 0.129 4.443 4.340 -0.044 0.000 0.243 221 R C -2.019 174.241 176.300 -0.066 0.000 1.033 221 R CA -0.560 55.528 56.100 -0.020 0.000 1.083 221 R CB 0.901 31.199 30.300 -0.003 0.000 1.246 221 R HN 0.278 nan 8.270 nan 0.000 0.526 222 D N 0.669 121.040 120.400 -0.049 0.000 2.488 222 D HA 0.144 4.757 4.640 -0.044 0.000 0.238 222 D C 1.425 177.664 176.300 -0.101 0.000 1.138 222 D CA 2.156 56.116 54.000 -0.068 0.000 0.873 222 D CB 0.926 41.711 40.800 -0.024 0.000 1.183 222 D HN 0.790 nan 8.370 nan 0.000 0.458 223 G N 1.656 110.350 108.800 -0.177 0.000 2.184 223 G HA2 -0.262 3.672 3.960 -0.044 0.000 0.264 223 G HA3 -0.262 3.672 3.960 -0.044 0.000 0.264 223 G C 0.415 175.157 174.900 -0.263 0.000 0.975 223 G CA 0.366 45.374 45.100 -0.154 0.000 0.642 223 G HN 0.425 nan 8.290 nan 0.000 0.536 224 K N -0.588 119.585 120.400 -0.379 0.000 2.221 224 K HA 0.763 5.056 4.320 -0.044 0.000 0.243 224 K C -0.772 175.508 176.600 -0.533 0.000 0.968 224 K CA -0.613 55.534 56.287 -0.235 0.000 0.846 224 K CB 1.603 34.087 32.500 -0.027 0.000 1.141 224 K HN 0.212 nan 8.250 nan 0.000 0.434 225 Y N -1.534 118.816 120.300 0.084 0.000 2.576 225 Y HA 0.429 4.952 4.550 -0.045 0.000 0.346 225 Y C 0.785 176.630 175.900 -0.093 0.000 1.018 225 Y CA -1.140 56.927 58.100 -0.054 0.000 1.050 225 Y CB 1.784 40.105 38.460 -0.231 0.000 1.280 225 Y HN 0.684 nan 8.280 nan 0.000 0.474 226 G N 0.796 109.618 108.800 0.036 0.000 2.415 226 G HA2 0.461 4.394 3.960 -0.044 0.000 0.269 226 G HA3 0.461 4.394 3.960 -0.044 0.000 0.269 226 G C -1.525 173.111 174.900 -0.439 0.000 1.209 226 G CA -0.149 44.873 45.100 -0.131 0.000 0.835 226 G HN 0.299 nan 8.290 nan 0.000 0.534 227 F N 0.485 119.945 119.950 -0.818 0.000 2.458 227 F HA 0.505 5.005 4.527 -0.045 0.000 0.336 227 F C -0.462 174.766 175.800 -0.952 0.000 1.114 227 F CA -0.597 56.867 58.000 -0.895 0.000 0.987 227 F CB 1.939 40.037 39.000 -1.504 0.000 1.130 227 F HN 0.317 nan 8.300 nan 0.000 0.458 228 Y N 0.285 120.201 120.300 -0.639 0.000 2.429 228 Y HA 0.414 4.937 4.550 -0.046 0.000 0.342 228 Y C 0.347 175.959 175.900 -0.479 0.000 1.004 228 Y CA -1.342 56.359 58.100 -0.665 0.000 1.075 228 Y CB 1.627 39.310 38.460 -1.294 0.000 1.214 228 Y HN 0.436 nan 8.280 nan 0.000 0.455 229 T N 2.879 117.411 114.554 -0.038 0.000 2.888 229 T HA -0.058 4.266 4.350 -0.044 0.000 0.301 229 T C -0.105 174.701 174.700 0.177 0.000 1.001 229 T CA -0.069 62.083 62.100 0.086 0.000 1.147 229 T CB -0.177 68.766 68.868 0.125 0.000 0.931 229 T HN 0.465 nan 8.240 nan 0.000 0.541 230 H N 4.472 123.639 119.070 0.162 0.000 3.205 230 H HA 0.151 4.680 4.556 -0.044 0.000 0.262 230 H C 0.989 176.449 175.328 0.219 0.000 1.333 230 H CA -0.597 55.626 56.048 0.291 0.000 1.499 230 H CB -0.209 29.712 29.762 0.266 0.000 1.609 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 V N 5.894 126.043 119.914 0.390 0.000 2.343 231 V HA -0.286 3.807 4.120 -0.044 0.000 0.247 231 V C 2.234 178.530 176.094 0.337 0.000 1.051 231 V CA 1.851 64.343 62.300 0.319 0.000 1.036 231 V CB -0.917 31.075 31.823 0.282 0.000 0.654 231 V HN 0.611 nan 8.190 nan 0.000 0.451 232 F N 1.270 121.412 119.950 0.321 0.000 2.171 232 F HA -0.146 4.354 4.527 -0.045 0.000 0.300 232 F C 2.532 178.466 175.800 0.223 0.000 1.090 232 F CA 1.594 59.745 58.000 0.252 0.000 1.293 232 F CB -0.384 38.753 39.000 0.228 0.000 1.013 232 F HN -0.045 nan 8.300 nan 0.000 0.486 233 R N 0.323 120.819 120.500 -0.008 0.000 2.096 233 R HA -0.081 4.233 4.340 -0.044 0.000 0.235 233 R C 1.781 177.962 176.300 -0.199 0.000 1.127 233 R CA 1.596 57.512 56.100 -0.307 0.000 0.968 233 R CB -0.606 29.516 30.300 -0.296 0.000 0.861 233 R HN 0.367 nan 8.270 nan 0.000 0.440 234 L N 0.614 121.830 121.223 -0.012 0.000 2.685 234 L HA 0.119 4.433 4.340 -0.044 0.000 0.233 234 L C 1.808 178.785 176.870 0.178 0.000 1.173 234 L CA -0.151 54.760 54.840 0.119 0.000 0.961 234 L CB 0.057 42.218 42.059 0.169 0.000 1.217 234 L HN -0.094 nan 8.230 nan 0.000 0.478 235 K N 2.001 122.397 120.400 -0.006 0.000 2.063 235 K HA -0.197 4.097 4.320 -0.044 0.000 0.208 235 K C 2.433 179.041 176.600 0.013 0.000 1.048 235 K CA 2.220 58.511 56.287 0.005 0.000 0.928 235 K CB -0.167 32.279 32.500 -0.091 0.000 0.713 235 K HN 0.193 nan 8.250 nan 0.000 0.442 236 K N -0.152 120.240 120.400 -0.013 0.000 2.103 236 K HA -0.171 4.122 4.320 -0.044 0.000 0.207 236 K C 1.974 178.601 176.600 0.045 0.000 1.048 236 K CA 1.736 58.025 56.287 0.004 0.000 0.930 236 K CB -1.485 31.015 32.500 0.001 0.000 0.716 236 K HN 0.612 nan 8.250 nan 0.000 0.444 237 W N 0.650 121.931 121.300 -0.031 0.000 2.381 237 W HA -0.041 4.592 4.660 -0.046 0.000 0.301 237 W C 1.667 178.151 176.519 -0.059 0.000 1.205 237 W CA 1.539 58.863 57.345 -0.036 0.000 1.285 237 W CB -0.011 29.458 29.460 0.015 0.000 1.133 237 W HN 0.228 nan 8.180 nan 0.000 0.521 238 I N 0.899 121.431 120.570 -0.064 0.000 2.179 238 I HA -0.354 3.789 4.170 -0.044 0.000 0.242 238 I C 2.981 178.832 176.117 -0.444 0.000 1.088 238 I CA 2.048 63.140 61.300 -0.346 0.000 1.357 238 I CB -1.520 36.448 38.000 -0.054 0.000 1.051 238 I HN 0.257 nan 8.210 nan 0.000 0.409 239 Q N 1.328 120.973 119.800 -0.259 0.000 2.002 239 Q HA -0.312 4.002 4.340 -0.044 0.000 0.204 239 Q C 2.579 178.399 176.000 -0.300 0.000 0.988 239 Q CA 3.003 58.665 55.803 -0.236 0.000 0.843 239 Q CB -1.416 27.247 28.738 -0.125 0.000 0.908 239 Q HN 0.593 nan 8.270 nan 0.000 0.420 240 K N 0.018 120.248 120.400 -0.283 0.000 2.001 240 K HA -0.036 4.257 4.320 -0.044 0.000 0.214 240 K C 2.511 178.878 176.600 -0.387 0.000 1.050 240 K CA 1.761 57.882 56.287 -0.278 0.000 0.934 240 K CB -1.437 30.942 32.500 -0.202 0.000 0.718 240 K HN 0.534 nan 8.250 nan 0.000 0.443 241 V N 0.815 120.377 119.914 -0.587 0.000 2.324 241 V HA -0.253 3.840 4.120 -0.044 0.000 0.250 241 V C 2.509 178.280 176.094 -0.537 0.000 1.060 241 V CA 2.221 64.158 62.300 -0.605 0.000 1.042 241 V CB -0.325 30.856 31.823 -1.070 0.000 0.650 241 V HN 0.559 nan 8.190 nan 0.000 0.450 242 I N -0.388 119.775 120.570 -0.678 0.000 2.500 242 I HA -0.129 4.015 4.170 -0.044 0.000 0.252 242 I C 1.834 177.754 176.117 -0.329 0.000 1.142 242 I CA 1.072 61.947 61.300 -0.708 0.000 1.451 242 I CB -0.231 37.216 38.000 -0.921 0.000 1.093 242 I HN 0.281 nan 8.210 nan 0.000 0.430 243 D N 0.036 120.262 120.400 -0.289 0.000 2.371 243 D HA -0.161 4.452 4.640 -0.044 0.000 0.221 243 D C 1.877 178.068 176.300 -0.181 0.000 0.986 243 D CA 0.705 54.595 54.000 -0.184 0.000 0.899 243 D CB 0.159 40.862 40.800 -0.162 0.000 0.902 243 D HN 0.519 nan 8.370 nan 0.000 0.530 244 Q N -0.934 118.705 119.800 -0.268 0.000 2.581 244 Q HA 0.097 4.410 4.340 -0.044 0.000 0.222 244 Q C 1.227 177.014 176.000 -0.354 0.000 0.904 244 Q CA 0.483 56.059 55.803 -0.378 0.000 0.923 244 Q CB -0.813 27.570 28.738 -0.591 0.000 1.117 244 Q HN 0.130 nan 8.270 nan 0.000 0.618 245 F N 1.558 121.481 119.950 -0.046 0.000 2.802 245 F HA 0.364 4.864 4.527 -0.044 0.000 0.300 245 F C 1.227 177.132 175.800 0.175 0.000 1.168 245 F CA 0.215 58.261 58.000 0.078 0.000 1.433 245 F CB 0.254 39.295 39.000 0.068 0.000 1.115 245 F HN 0.243 nan 8.300 nan 0.000 0.582 246 G N 0.000 108.955 108.800 0.258 0.000 5.446 246 G HA2 0.000 3.933 3.960 -0.044 0.000 0.244 246 G HA3 0.000 3.933 3.960 -0.044 0.000 0.244 246 G CA 0.000 45.256 45.100 0.260 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925