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 2ihs_1_B DATA FIRST_RESID 36 DATA SEQUENCE VKPARIDILL DMPPASRDLQ LKHSWNSEDR SLNIFVKEDD KLTFHRHPVA DATA SEQUENCE QSTDCIRGKV GLTKGLHIWE IYWPTRQRGT HAVVGVCTAD APLHSVGYQS DATA SEQUENCE LVGSTEQSWG WDLGRNKLYH DSKNCAGVTY PAILXXXXAF LVPDKFLVAL DATA SEQUENCE DMDEGTLSFI VDQQYLGIAF RGLRGKKLYP IVSAVWGHCE ITMRYIGGL 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.086 176.094 -0.013 0.000 1.182 36 V CA 0.000 62.334 62.300 0.056 0.000 1.235 36 V CB 0.000 31.866 31.823 0.072 0.000 1.184 37 K N 4.025 124.403 120.400 -0.037 0.000 2.569 37 K HA 0.146 4.466 4.320 0.001 0.000 0.280 37 K C -1.469 174.974 176.600 -0.262 0.000 0.984 37 K CA 0.021 56.218 56.287 -0.151 0.000 1.064 37 K CB 0.453 32.906 32.500 -0.079 0.000 0.866 37 K HN 0.421 nan 8.250 nan 0.000 0.492 38 P HA 0.155 nan 4.420 nan 0.000 0.312 38 P C -0.169 176.999 177.300 -0.219 0.000 1.308 38 P CA -0.371 62.504 63.100 -0.376 0.000 0.743 38 P CB 0.660 32.020 31.700 -0.565 0.000 1.364 39 A N 0.766 123.482 122.820 -0.173 0.000 1.881 39 A HA -0.153 4.167 4.320 0.001 0.000 0.208 39 A C 2.239 179.756 177.584 -0.111 0.000 1.264 39 A CA 1.555 53.521 52.037 -0.119 0.000 0.629 39 A CB -1.639 17.303 19.000 -0.096 0.000 0.906 39 A HN 0.394 nan 8.150 nan 0.000 0.476 40 R N -0.100 120.337 120.500 -0.104 0.000 2.170 40 R HA -0.077 4.263 4.340 0.001 0.000 0.242 40 R C 1.794 178.034 176.300 -0.101 0.000 1.145 40 R CA 1.390 57.434 56.100 -0.095 0.000 0.984 40 R CB -0.749 29.495 30.300 -0.093 0.000 0.869 40 R HN 0.671 nan 8.270 nan 0.000 0.455 41 I N 0.358 120.855 120.570 -0.121 0.000 2.226 41 I HA -0.301 3.869 4.170 0.001 0.000 0.245 41 I C 1.618 177.683 176.117 -0.087 0.000 1.100 41 I CA 1.418 62.652 61.300 -0.110 0.000 1.374 41 I CB -0.342 37.578 38.000 -0.133 0.000 1.057 41 I HN 0.204 nan 8.210 nan 0.000 0.413 42 D N 0.984 121.331 120.400 -0.088 0.000 2.097 42 D HA -0.138 4.502 4.640 0.001 0.000 0.195 42 D C 2.288 178.555 176.300 -0.056 0.000 0.989 42 D CA 1.363 55.325 54.000 -0.064 0.000 0.827 42 D CB -0.046 40.716 40.800 -0.063 0.000 0.966 42 D HN 0.328 nan 8.370 nan 0.000 0.456 43 I N 0.958 121.492 120.570 -0.061 0.000 2.208 43 I HA -0.244 3.927 4.170 0.001 0.000 0.245 43 I C 2.634 178.720 176.117 -0.053 0.000 1.097 43 I CA 0.648 61.917 61.300 -0.052 0.000 1.363 43 I CB -0.184 37.784 38.000 -0.053 0.000 1.051 43 I HN 0.020 nan 8.210 nan 0.000 0.413 44 L N 0.392 121.576 121.223 -0.065 0.000 2.093 44 L HA -0.164 4.176 4.340 0.001 0.000 0.208 44 L C 2.412 179.242 176.870 -0.066 0.000 1.085 44 L CA 1.281 56.077 54.840 -0.072 0.000 0.755 44 L CB 0.013 42.015 42.059 -0.095 0.000 0.904 44 L HN 0.214 nan 8.230 nan 0.000 0.435 45 L N -0.750 120.439 121.223 -0.058 0.000 2.179 45 L HA -0.159 4.182 4.340 0.001 0.000 0.208 45 L C 2.128 178.977 176.870 -0.034 0.000 1.096 45 L CA 0.625 55.438 54.840 -0.045 0.000 0.779 45 L CB -0.621 41.417 42.059 -0.035 0.000 0.922 45 L HN 0.240 nan 8.230 nan 0.000 0.443 46 D N 0.208 120.588 120.400 -0.033 0.000 2.106 46 D HA -0.144 4.496 4.640 0.001 0.000 0.191 46 D C 1.253 177.540 176.300 -0.022 0.000 0.997 46 D CA 0.986 54.970 54.000 -0.026 0.000 0.834 46 D CB -0.180 40.604 40.800 -0.027 0.000 0.956 46 D HN 0.151 nan 8.370 nan 0.000 0.448 47 M N 1.721 121.306 119.600 -0.025 0.000 2.233 47 M HA -0.004 4.476 4.480 0.001 0.000 0.307 47 M C -1.854 174.437 176.300 -0.016 0.000 1.026 47 M CA -0.442 54.847 55.300 -0.019 0.000 1.109 47 M CB -0.230 32.357 32.600 -0.021 0.000 1.463 47 M HN -0.045 nan 8.290 nan 0.000 0.436 48 P HA 0.164 nan 4.420 nan 0.000 0.272 48 P C -2.572 174.725 177.300 -0.005 0.000 1.254 48 P CA -0.805 62.292 63.100 -0.004 0.000 0.795 48 P CB -0.945 30.757 31.700 0.003 0.000 1.022 49 P HA 0.075 nan 4.420 nan 0.000 0.271 49 P C -0.451 176.859 177.300 0.016 0.000 1.233 49 P CA -0.048 63.053 63.100 0.001 0.000 0.789 49 P CB 0.180 31.884 31.700 0.008 0.000 0.951 50 A N 2.008 124.844 122.820 0.026 0.000 2.401 50 A HA 0.311 4.632 4.320 0.001 0.000 0.259 50 A C 0.625 178.263 177.584 0.090 0.000 1.103 50 A CA -0.265 51.818 52.037 0.077 0.000 0.789 50 A CB -0.547 18.532 19.000 0.131 0.000 1.035 50 A HN 0.543 nan 8.150 nan 0.000 0.491 51 S N 0.853 116.609 115.700 0.093 0.000 2.542 51 S HA -0.049 4.421 4.470 0.001 0.000 0.287 51 S C 1.537 176.183 174.600 0.076 0.000 1.315 51 S CA 0.189 58.433 58.200 0.072 0.000 1.037 51 S CB 0.286 63.527 63.200 0.067 0.000 0.822 51 S HN 0.802 nan 8.310 nan 0.000 0.513 52 R N 0.990 121.522 120.500 0.054 0.000 2.189 52 R HA -0.135 4.206 4.340 0.001 0.000 0.223 52 R C 0.669 176.997 176.300 0.046 0.000 1.092 52 R CA 1.592 57.722 56.100 0.050 0.000 0.989 52 R CB -0.250 30.071 30.300 0.036 0.000 0.876 52 R HN 0.675 nan 8.270 nan 0.000 0.457 53 D N 0.427 120.853 120.400 0.042 0.000 2.091 53 D HA -0.125 4.515 4.640 0.001 0.000 0.199 53 D C 1.895 178.209 176.300 0.022 0.000 0.980 53 D CA 1.182 55.197 54.000 0.024 0.000 0.831 53 D CB -0.096 40.714 40.800 0.017 0.000 0.987 53 D HN 0.136 nan 8.370 nan 0.000 0.460 54 L N 0.635 121.898 121.223 0.067 0.000 1.990 54 L HA -0.294 4.047 4.340 0.001 0.000 0.213 54 L C 2.498 179.430 176.870 0.103 0.000 1.072 54 L CA 1.487 56.389 54.840 0.104 0.000 0.755 54 L CB -0.647 41.575 42.059 0.272 0.000 0.889 54 L HN 0.127 nan 8.230 nan 0.000 0.432 55 Q N -0.501 119.392 119.800 0.155 0.000 2.133 55 Q HA -0.292 4.049 4.340 0.001 0.000 0.208 55 Q C 2.243 178.258 176.000 0.026 0.000 0.991 55 Q CA 1.799 57.681 55.803 0.132 0.000 0.867 55 Q CB -0.382 28.422 28.738 0.109 0.000 0.911 55 Q HN 0.353 nan 8.270 nan 0.000 0.417 56 L N 0.912 122.135 121.223 0.001 0.000 2.217 56 L HA -0.124 4.216 4.340 0.001 0.000 0.211 56 L C 1.753 178.569 176.870 -0.090 0.000 1.107 56 L CA 1.658 56.482 54.840 -0.028 0.000 0.783 56 L CB -0.065 41.987 42.059 -0.011 0.000 0.919 56 L HN 0.008 nan 8.230 nan 0.000 0.442 57 K N -1.530 118.776 120.400 -0.156 0.000 2.155 57 K HA -0.053 4.267 4.320 0.001 0.000 0.203 57 K C 1.115 177.447 176.600 -0.446 0.000 1.052 57 K CA 0.906 57.013 56.287 -0.299 0.000 0.948 57 K CB -0.119 32.146 32.500 -0.392 0.000 0.728 57 K HN 0.451 nan 8.250 nan 0.000 0.448 58 H N 0.460 119.357 119.070 -0.289 0.000 2.520 58 H HA 0.115 4.671 4.556 0.001 0.000 0.284 58 H C 0.652 175.765 175.328 -0.359 0.000 1.037 58 H CA -0.048 55.758 56.048 -0.403 0.000 1.168 58 H CB 0.216 29.574 29.762 -0.672 0.000 1.497 58 H HN 0.133 nan 8.280 nan 0.000 0.547 59 S N -0.472 115.124 115.700 -0.172 0.000 2.634 59 S HA 0.053 4.523 4.470 0.001 0.000 0.261 59 S C 0.152 174.659 174.600 -0.155 0.000 1.271 59 S CA -0.862 57.209 58.200 -0.214 0.000 0.985 59 S CB 0.688 63.845 63.200 -0.071 0.000 0.968 59 S HN 0.264 nan 8.310 nan 0.000 0.568 60 W N 1.284 122.609 121.300 0.042 0.000 2.295 60 W HA 0.150 4.810 4.660 0.001 0.000 0.335 60 W C 1.041 177.572 176.519 0.020 0.000 1.351 60 W CA -0.237 57.136 57.345 0.046 0.000 1.273 60 W CB 0.146 29.675 29.460 0.114 0.000 1.214 60 W HN 0.586 nan 8.180 nan 0.000 0.563 61 N N 2.329 121.187 118.700 0.264 0.000 2.402 61 N HA -0.038 4.703 4.740 0.001 0.000 0.252 61 N C 1.010 176.585 175.510 0.108 0.000 1.118 61 N CA 0.225 53.356 53.050 0.134 0.000 0.945 61 N CB 1.300 39.837 38.487 0.084 0.000 1.147 61 N HN 0.412 nan 8.380 nan 0.000 0.495 62 S N 2.863 118.625 115.700 0.103 0.000 2.500 62 S HA -0.041 4.430 4.470 0.001 0.000 0.239 62 S C 0.690 175.316 174.600 0.044 0.000 0.989 62 S CA 1.075 59.324 58.200 0.083 0.000 0.951 62 S CB 0.048 63.304 63.200 0.093 0.000 0.759 62 S HN 0.661 nan 8.310 nan 0.000 0.523 63 E N 0.283 120.502 120.200 0.031 0.000 2.499 63 E HA 0.179 4.529 4.350 0.001 0.000 0.199 63 E C -0.755 175.840 176.600 -0.008 0.000 1.016 63 E CA -0.074 56.332 56.400 0.010 0.000 0.933 63 E CB 0.557 30.262 29.700 0.009 0.000 1.050 63 E HN 0.177 nan 8.360 nan 0.000 0.462 64 D N 1.237 121.630 120.400 -0.012 0.000 2.823 64 D HA 0.096 4.737 4.640 0.001 0.000 0.255 64 D C -0.948 175.322 176.300 -0.051 0.000 1.257 64 D CA -0.178 53.797 54.000 -0.043 0.000 0.803 64 D CB 0.170 40.933 40.800 -0.062 0.000 1.384 64 D HN 0.132 nan 8.370 nan 0.000 0.541 65 R N -0.981 119.481 120.500 -0.064 0.000 2.766 65 R HA 0.632 4.973 4.340 0.001 0.000 0.270 65 R C -1.008 175.235 176.300 -0.095 0.000 1.035 65 R CA -0.856 55.178 56.100 -0.109 0.000 0.911 65 R CB 0.828 31.054 30.300 -0.124 0.000 1.243 65 R HN 0.012 nan 8.270 nan 0.000 0.460 66 S N 0.376 116.002 115.700 -0.124 0.000 2.545 66 S HA 0.165 4.635 4.470 0.001 0.000 0.275 66 S C 0.904 175.461 174.600 -0.072 0.000 1.299 66 S CA -0.756 57.389 58.200 -0.091 0.000 1.048 66 S CB 0.594 63.757 63.200 -0.062 0.000 0.938 66 S HN 0.499 nan 8.310 nan 0.000 0.496 67 L N 4.427 125.613 121.223 -0.063 0.000 2.549 67 L HA 0.056 4.397 4.340 0.001 0.000 0.230 67 L C 1.613 178.534 176.870 0.084 0.000 1.162 67 L CA 1.166 56.006 54.840 -0.001 0.000 0.834 67 L CB -0.895 41.146 42.059 -0.030 0.000 0.947 67 L HN 0.640 nan 8.230 nan 0.000 0.452 68 N N -0.862 117.872 118.700 0.056 0.000 2.398 68 N HA 0.168 4.908 4.740 0.001 0.000 0.188 68 N C 0.296 175.893 175.510 0.145 0.000 1.122 68 N CA 0.293 53.452 53.050 0.181 0.000 0.866 68 N CB 0.989 39.535 38.487 0.099 0.000 0.970 68 N HN 0.275 nan 8.380 nan 0.000 0.462 69 I N 0.669 121.247 120.570 0.012 0.000 2.608 69 I HA 0.380 4.551 4.170 0.001 0.000 0.295 69 I C -1.187 174.909 176.117 -0.036 0.000 1.049 69 I CA -1.127 60.070 61.300 -0.173 0.000 1.063 69 I CB 1.723 39.470 38.000 -0.421 0.000 1.248 69 I HN -0.171 nan 8.210 nan 0.000 0.424 70 F N 4.203 124.118 119.950 -0.060 0.000 2.599 70 F HA 0.742 5.269 4.527 0.001 0.000 0.311 70 F C -1.301 174.544 175.800 0.074 0.000 1.076 70 F CA -1.202 56.797 58.000 -0.001 0.000 0.937 70 F CB 0.703 39.706 39.000 0.006 0.000 1.282 70 F HN -0.026 nan 8.300 nan 0.000 0.460 71 V N 2.719 122.845 119.914 0.354 0.000 2.498 71 V HA 0.236 4.357 4.120 0.001 0.000 0.279 71 V C 0.081 176.419 176.094 0.406 0.000 1.048 71 V CA -0.957 61.526 62.300 0.304 0.000 0.967 71 V CB 1.086 33.060 31.823 0.251 0.000 0.988 71 V HN 0.697 nan 8.190 nan 0.000 0.473 72 K N 4.294 124.890 120.400 0.327 0.000 2.416 72 K HA 0.110 4.431 4.320 0.001 0.000 0.283 72 K C 1.014 177.732 176.600 0.196 0.000 1.037 72 K CA -0.056 56.416 56.287 0.309 0.000 0.995 72 K CB 0.897 33.529 32.500 0.220 0.000 0.938 72 K HN 0.638 nan 8.250 nan 0.000 0.475 73 E N 1.937 122.224 120.200 0.145 0.000 2.110 73 E HA -0.213 4.138 4.350 0.001 0.000 0.193 73 E C 1.096 177.743 176.600 0.078 0.000 0.988 73 E CA 1.455 57.909 56.400 0.089 0.000 0.804 73 E CB 0.103 29.830 29.700 0.045 0.000 0.745 73 E HN 0.666 nan 8.360 nan 0.000 0.458 74 D N 0.163 120.611 120.400 0.080 0.000 2.363 74 D HA -0.100 4.541 4.640 0.001 0.000 0.226 74 D C 0.208 176.554 176.300 0.076 0.000 1.020 74 D CA 0.555 54.595 54.000 0.067 0.000 0.892 74 D CB 0.208 41.044 40.800 0.060 0.000 0.900 74 D HN -0.065 nan 8.370 nan 0.000 0.531 75 D N 0.343 120.802 120.400 0.098 0.000 2.445 75 D HA 0.039 4.679 4.640 0.001 0.000 0.236 75 D C 0.570 176.949 176.300 0.133 0.000 1.315 75 D CA -0.413 53.650 54.000 0.104 0.000 0.924 75 D CB 0.923 41.785 40.800 0.104 0.000 1.447 75 D HN -0.322 nan 8.370 nan 0.000 0.532 76 K N 1.728 122.200 120.400 0.119 0.000 2.519 76 K HA -0.004 4.317 4.320 0.001 0.000 0.196 76 K C 1.237 177.940 176.600 0.173 0.000 1.041 76 K CA 0.356 56.727 56.287 0.140 0.000 0.954 76 K CB 0.384 32.942 32.500 0.097 0.000 0.774 76 K HN 0.365 nan 8.250 nan 0.000 0.480 77 L N 0.010 121.328 121.223 0.159 0.000 2.607 77 L HA 0.095 4.435 4.340 0.001 0.000 0.228 77 L C 0.242 177.297 176.870 0.308 0.000 1.123 77 L CA 0.613 55.547 54.840 0.156 0.000 0.890 77 L CB 0.198 42.307 42.059 0.084 0.000 1.103 77 L HN -0.161 nan 8.230 nan 0.000 0.468 78 T N 0.138 114.876 114.554 0.307 0.000 2.861 78 T HA 0.535 4.886 4.350 0.001 0.000 0.287 78 T C -0.632 174.167 174.700 0.165 0.000 1.003 78 T CA -0.389 61.845 62.100 0.224 0.000 0.977 78 T CB 1.731 70.651 68.868 0.087 0.000 0.996 78 T HN -0.027 nan 8.240 nan 0.000 0.448 79 F N 0.959 120.854 119.950 -0.092 0.000 2.483 79 F HA 0.823 5.350 4.527 0.001 0.000 0.329 79 F C -0.411 175.161 175.800 -0.380 0.000 1.064 79 F CA -1.402 56.416 58.000 -0.303 0.000 0.986 79 F CB 0.910 39.562 39.000 -0.581 0.000 1.218 79 F HN 0.662 nan 8.300 nan 0.000 0.484 80 H N 1.211 120.039 119.070 -0.404 0.000 2.589 80 H HA 0.471 5.028 4.556 0.001 0.000 0.351 80 H C -1.120 173.838 175.328 -0.616 0.000 1.074 80 H CA -0.955 54.717 56.048 -0.626 0.000 1.203 80 H CB 1.322 30.479 29.762 -1.009 0.000 1.558 80 H HN 0.879 nan 8.280 nan 0.000 0.522 81 R N 4.308 124.494 120.500 -0.523 0.000 2.294 81 R HA 0.214 4.555 4.340 0.001 0.000 0.319 81 R C -0.556 175.551 176.300 -0.323 0.000 0.984 81 R CA -0.681 55.229 56.100 -0.317 0.000 0.861 81 R CB 0.324 30.556 30.300 -0.113 0.000 1.104 81 R HN 0.717 nan 8.270 nan 0.000 0.451 82 H N 4.319 123.378 119.070 -0.020 0.000 2.852 82 H HA 0.033 4.589 4.556 0.001 0.000 0.362 82 H C -1.741 173.471 175.328 -0.194 0.000 1.122 82 H CA -1.419 54.625 56.048 -0.007 0.000 1.419 82 H CB 0.911 30.732 29.762 0.098 0.000 1.401 82 H HN 0.491 nan 8.280 nan 0.000 0.609 83 P HA -0.001 nan 4.420 nan 0.000 0.237 83 P C -0.279 176.986 177.300 -0.057 0.000 1.723 83 P CA -0.040 62.922 63.100 -0.230 0.000 0.882 83 P CB -0.523 30.994 31.700 -0.304 0.000 1.810 84 V N 1.091 121.013 119.914 0.013 0.000 2.521 84 V HA 0.204 4.324 4.120 0.001 0.000 0.286 84 V C 1.297 177.431 176.094 0.067 0.000 1.034 84 V CA -0.433 61.891 62.300 0.041 0.000 1.045 84 V CB 0.046 31.911 31.823 0.070 0.000 0.974 84 V HN 0.333 nan 8.190 nan 0.000 0.480 85 A N 4.954 127.799 122.820 0.042 0.000 2.407 85 A HA 0.397 4.718 4.320 0.001 0.000 0.248 85 A C 0.799 178.342 177.584 -0.069 0.000 1.082 85 A CA -0.272 51.798 52.037 0.054 0.000 0.785 85 A CB 0.062 19.073 19.000 0.018 0.000 1.020 85 A HN 0.920 nan 8.150 nan 0.000 0.489 86 Q N -0.573 119.036 119.800 -0.318 0.000 2.423 86 Q HA -0.159 4.182 4.340 0.001 0.000 0.332 86 Q C -0.082 175.628 176.000 -0.483 0.000 1.355 86 Q CA 1.500 56.833 55.803 -0.784 0.000 0.947 86 Q CB -1.704 26.786 28.738 -0.413 0.000 1.189 86 Q HN 0.913 nan 8.270 nan 0.000 0.418 87 S N -0.949 114.576 115.700 -0.291 0.000 2.540 87 S HA 0.706 5.177 4.470 0.001 0.000 0.275 87 S C -0.807 173.835 174.600 0.070 0.000 1.123 87 S CA -0.261 57.901 58.200 -0.064 0.000 0.907 87 S CB 1.977 65.248 63.200 0.118 0.000 1.081 87 S HN 0.136 nan 8.310 nan 0.000 0.476 88 T N 3.796 118.314 114.554 -0.061 0.000 2.812 88 T HA 0.567 4.917 4.350 0.001 0.000 0.282 88 T C -1.632 173.069 174.700 0.002 0.000 0.990 88 T CA -0.731 61.379 62.100 0.016 0.000 0.960 88 T CB 1.097 69.938 68.868 -0.045 0.000 0.948 88 T HN 0.611 nan 8.240 nan 0.000 0.438 89 D N 1.297 121.732 120.400 0.059 0.000 2.671 89 D HA 0.580 5.221 4.640 0.001 0.000 0.232 89 D C -0.666 175.587 176.300 -0.079 0.000 1.114 89 D CA -0.319 53.699 54.000 0.030 0.000 0.858 89 D CB 2.203 43.019 40.800 0.027 0.000 1.544 89 D HN 0.489 nan 8.370 nan 0.000 0.471 90 C N 0.721 119.946 119.300 -0.126 0.000 3.028 90 C HA 0.809 5.270 4.460 0.001 0.000 0.338 90 C C -0.360 174.426 174.990 -0.340 0.000 1.366 90 C CA -0.712 58.182 59.018 -0.207 0.000 1.610 90 C CB 2.018 29.722 27.740 -0.061 0.000 2.063 90 C HN 0.692 nan 8.230 nan 0.000 0.463 91 I N 0.472 120.824 120.570 -0.363 0.000 2.753 91 I HA 0.403 4.574 4.170 0.001 0.000 0.291 91 I C -0.986 175.116 176.117 -0.025 0.000 1.425 91 I CA -0.242 60.867 61.300 -0.319 0.000 1.039 91 I CB 1.205 38.800 38.000 -0.675 0.000 1.349 91 I HN 0.735 nan 8.210 nan 0.000 0.430 92 R N 3.602 124.156 120.500 0.090 0.000 2.573 92 R HA 0.599 4.940 4.340 0.001 0.000 0.272 92 R C 0.262 176.763 176.300 0.334 0.000 1.009 92 R CA -0.319 55.907 56.100 0.210 0.000 1.059 92 R CB 1.574 31.873 30.300 -0.000 0.000 1.112 92 R HN 0.784 nan 8.270 nan 0.000 0.517 93 G N 0.564 109.520 108.800 0.259 0.000 2.651 93 G HA2 0.010 3.970 3.960 0.001 0.000 0.260 93 G HA3 0.010 3.970 3.960 0.001 0.000 0.260 93 G C 0.176 175.145 174.900 0.115 0.000 1.216 93 G CA -0.321 44.812 45.100 0.055 0.000 0.913 93 G HN 0.547 nan 8.290 nan 0.000 0.535 94 K N -1.399 119.011 120.400 0.017 0.000 2.186 94 K HA 0.080 4.400 4.320 0.001 0.000 0.202 94 K C 0.391 177.022 176.600 0.051 0.000 1.052 94 K CA 0.413 56.718 56.287 0.031 0.000 0.965 94 K CB 0.234 32.700 32.500 -0.057 0.000 0.746 94 K HN 0.162 nan 8.250 nan 0.000 0.457 95 V N 1.723 121.606 119.914 -0.052 0.000 2.347 95 V HA 0.283 4.404 4.120 0.001 0.000 0.280 95 V C 0.247 176.120 176.094 -0.368 0.000 1.021 95 V CA -1.069 61.137 62.300 -0.158 0.000 0.847 95 V CB 1.106 32.792 31.823 -0.229 0.000 0.990 95 V HN 0.223 nan 8.190 nan 0.000 0.444 96 G N 5.567 113.917 108.800 -0.749 0.000 2.360 96 G HA2 0.481 4.441 3.960 0.001 0.000 0.279 96 G HA3 0.481 4.441 3.960 0.001 0.000 0.279 96 G C -0.330 174.194 174.900 -0.627 0.000 1.189 96 G CA -0.426 43.781 45.100 -1.490 0.000 0.941 96 G HN 0.638 nan 8.290 nan 0.000 0.445 97 L N 2.260 123.205 121.223 -0.464 0.000 2.331 97 L HA 0.301 4.641 4.340 0.001 0.000 0.278 97 L C 1.399 178.179 176.870 -0.150 0.000 1.106 97 L CA -0.362 54.317 54.840 -0.268 0.000 0.824 97 L CB 1.593 43.524 42.059 -0.214 0.000 1.142 97 L HN 0.593 nan 8.230 nan 0.000 0.443 98 T N 1.357 115.867 114.554 -0.074 0.000 2.958 98 T HA 0.149 4.500 4.350 0.001 0.000 0.256 98 T C -0.024 174.688 174.700 0.019 0.000 0.983 98 T CA 0.096 62.177 62.100 -0.032 0.000 0.924 98 T CB 0.270 69.116 68.868 -0.037 0.000 1.136 98 T HN 0.718 nan 8.240 nan 0.000 0.506 99 K N -0.790 119.658 120.400 0.081 0.000 2.615 99 K HA 0.605 4.925 4.320 0.001 0.000 0.291 99 K C -0.213 176.491 176.600 0.173 0.000 1.017 99 K CA -0.566 55.776 56.287 0.091 0.000 0.882 99 K CB 0.966 33.498 32.500 0.053 0.000 1.522 99 K HN 0.148 nan 8.250 nan 0.000 0.412 100 G N -0.053 108.765 108.800 0.030 0.000 2.795 100 G HA2 -0.047 3.914 3.960 0.001 0.000 0.664 100 G HA3 -0.047 3.914 3.960 0.001 0.000 0.664 100 G C -1.668 173.055 174.900 -0.296 0.000 1.381 100 G CA -0.321 44.699 45.100 -0.134 0.000 0.853 100 G HN 0.726 nan 8.290 nan 0.000 0.545 101 L N 1.606 122.567 121.223 -0.438 0.000 2.282 101 L HA 0.789 5.129 4.340 0.001 0.000 0.288 101 L C -0.131 176.413 176.870 -0.544 0.000 1.033 101 L CA -0.802 53.836 54.840 -0.337 0.000 0.807 101 L CB 1.090 43.031 42.059 -0.197 0.000 1.209 101 L HN 0.723 nan 8.230 nan 0.000 0.423 102 H N 6.391 125.499 119.070 0.062 0.000 2.667 102 H HA 0.534 5.091 4.556 0.001 0.000 0.353 102 H C -0.976 174.398 175.328 0.077 0.000 1.072 102 H CA -0.493 55.639 56.048 0.140 0.000 1.214 102 H CB 2.077 32.047 29.762 0.346 0.000 1.600 102 H HN 0.532 nan 8.280 nan 0.000 0.527 103 I N 3.148 123.745 120.570 0.045 0.000 2.466 103 I HA 0.241 4.412 4.170 0.001 0.000 0.289 103 I C -0.942 175.180 176.117 0.010 0.000 1.026 103 I CA -0.849 60.399 61.300 -0.086 0.000 1.078 103 I CB 1.600 39.514 38.000 -0.143 0.000 1.249 103 I HN 0.531 nan 8.210 nan 0.000 0.429 104 W N 4.414 125.680 121.300 -0.056 0.000 2.962 104 W HA 0.695 5.355 4.660 0.000 0.000 0.341 104 W C -1.041 175.479 176.519 0.001 0.000 1.155 104 W CA -0.910 56.414 57.345 -0.035 0.000 1.165 104 W CB 0.716 30.206 29.460 0.050 0.000 1.435 104 W HN 0.373 nan 8.180 nan 0.000 0.546 105 E N 2.243 122.567 120.200 0.206 0.000 2.175 105 E HA 0.371 4.722 4.350 0.001 0.000 0.278 105 E C -1.074 175.592 176.600 0.109 0.000 0.969 105 E CA -0.713 55.736 56.400 0.081 0.000 0.796 105 E CB 1.021 30.754 29.700 0.055 0.000 1.104 105 E HN 0.435 nan 8.360 nan 0.000 0.395 106 I N 4.749 125.264 120.570 -0.093 0.000 2.404 106 I HA 0.190 4.360 4.170 0.001 0.000 0.293 106 I C -1.013 175.017 176.117 -0.145 0.000 0.992 106 I CA -0.689 60.556 61.300 -0.091 0.000 1.149 106 I CB 1.126 39.007 38.000 -0.199 0.000 1.315 106 I HN 0.587 nan 8.210 nan 0.000 0.446 107 Y N 7.400 127.675 120.300 -0.042 0.000 2.376 107 Y HA 0.369 4.920 4.550 0.001 0.000 0.326 107 Y C -1.521 174.450 175.900 0.118 0.000 0.970 107 Y CA -1.088 57.023 58.100 0.018 0.000 1.248 107 Y CB 0.904 39.377 38.460 0.022 0.000 1.117 107 Y HN 0.546 nan 8.280 nan 0.000 0.476 108 W N 10.683 131.752 121.300 -0.386 0.000 2.391 108 W HA 0.478 5.139 4.660 0.001 0.000 0.312 108 W C -2.982 173.263 176.519 -0.457 0.000 1.003 108 W CA -3.253 53.859 57.345 -0.387 0.000 1.375 108 W CB 1.495 30.901 29.460 -0.090 0.000 1.253 108 W HN 0.510 nan 8.180 nan 0.000 0.416 109 P HA -0.079 nan 4.420 nan 0.000 0.255 109 P C 1.150 178.388 177.300 -0.103 0.000 1.161 109 P CA 1.290 64.275 63.100 -0.191 0.000 0.768 109 P CB 0.591 32.190 31.700 -0.167 0.000 0.746 110 T N 3.440 117.920 114.554 -0.124 0.000 2.649 110 T HA -0.259 4.091 4.350 0.001 0.000 0.268 110 T C 1.409 175.929 174.700 -0.301 0.000 1.036 110 T CA 1.521 63.499 62.100 -0.203 0.000 1.157 110 T CB -0.385 68.404 68.868 -0.131 0.000 0.861 110 T HN 0.492 nan 8.240 nan 0.000 0.445 111 R N 0.936 121.274 120.500 -0.271 0.000 2.323 111 R HA 0.099 4.439 4.340 0.001 0.000 0.198 111 R C 1.283 177.131 176.300 -0.754 0.000 0.988 111 R CA 0.475 56.340 56.100 -0.392 0.000 1.041 111 R CB 0.048 30.218 30.300 -0.217 0.000 0.926 111 R HN 0.545 nan 8.270 nan 0.000 0.476 112 Q N -0.503 118.897 119.800 -0.667 0.000 2.182 112 Q HA 0.199 4.540 4.340 0.001 0.000 0.270 112 Q C 0.749 176.460 176.000 -0.483 0.000 0.861 112 Q CA -0.154 55.053 55.803 -0.994 0.000 1.098 112 Q CB 1.071 29.655 28.738 -0.257 0.000 1.188 112 Q HN 0.177 nan 8.270 nan 0.000 0.464 113 R N -0.048 120.091 120.500 -0.603 0.000 2.195 113 R HA 0.171 4.511 4.340 0.001 0.000 0.197 113 R C 1.056 177.243 176.300 -0.188 0.000 0.990 113 R CA 0.645 56.487 56.100 -0.431 0.000 1.048 113 R CB 0.338 30.183 30.300 -0.758 0.000 0.997 113 R HN 0.342 nan 8.270 nan 0.000 0.502 114 G N 0.836 109.489 108.800 -0.245 0.000 2.578 114 G HA2 -0.424 3.536 3.960 0.001 0.000 0.275 114 G HA3 -0.424 3.536 3.960 0.001 0.000 0.275 114 G C 0.893 175.787 174.900 -0.011 0.000 1.271 114 G CA 0.671 45.841 45.100 0.118 0.000 0.941 114 G HN 0.332 nan 8.290 nan 0.000 0.564 115 T N -3.039 111.541 114.554 0.045 0.000 2.821 115 T HA 0.108 4.458 4.350 0.001 0.000 0.267 115 T C 0.973 175.544 174.700 -0.215 0.000 1.046 115 T CA 2.184 64.263 62.100 -0.036 0.000 1.139 115 T CB -0.097 68.856 68.868 0.141 0.000 0.871 115 T HN 0.991 nan 8.240 nan 0.000 0.454 116 H N 0.685 119.751 119.070 -0.006 0.000 3.078 116 H HA 0.732 5.288 4.556 0.001 0.000 0.319 116 H C -0.834 174.509 175.328 0.026 0.000 0.995 116 H CA -0.606 55.454 56.048 0.020 0.000 1.417 116 H CB 1.333 31.146 29.762 0.085 0.000 1.598 116 H HN 0.454 nan 8.280 nan 0.000 0.515 117 A N 3.262 126.053 122.820 -0.049 0.000 2.340 117 A HA 0.681 5.002 4.320 0.001 0.000 0.297 117 A C -1.061 176.436 177.584 -0.145 0.000 1.195 117 A CA -0.628 51.256 52.037 -0.254 0.000 0.769 117 A CB 0.541 18.935 19.000 -1.011 0.000 1.163 117 A HN 0.419 nan 8.150 nan 0.000 0.472 118 V N 2.444 122.470 119.914 0.187 0.000 2.789 118 V HA 0.667 4.787 4.120 0.001 0.000 0.311 118 V C -0.444 175.909 176.094 0.433 0.000 1.073 118 V CA -0.665 61.773 62.300 0.229 0.000 0.921 118 V CB 1.815 33.810 31.823 0.287 0.000 1.009 118 V HN 0.645 nan 8.190 nan 0.000 0.426 119 V N 2.502 122.676 119.914 0.433 0.000 2.656 119 V HA 1.042 5.163 4.120 0.001 0.000 0.307 119 V C 0.510 177.013 176.094 0.681 0.000 1.051 119 V CA 0.503 63.181 62.300 0.630 0.000 0.893 119 V CB 1.389 33.681 31.823 0.781 0.000 0.999 119 V HN 1.230 nan 8.190 nan 0.000 0.426 120 G N 2.574 111.780 108.800 0.677 0.000 2.512 120 G HA2 0.647 4.607 3.960 0.001 0.000 0.186 120 G HA3 0.647 4.607 3.960 0.001 0.000 0.186 120 G C -1.070 174.171 174.900 0.568 0.000 1.189 120 G CA 0.342 45.819 45.100 0.627 0.000 0.994 120 G HN 1.438 nan 8.290 nan 0.000 0.506 121 V N -2.470 117.721 119.914 0.462 0.000 3.167 121 V HA 0.922 5.043 4.120 0.001 0.000 0.310 121 V C 0.125 176.505 176.094 0.476 0.000 1.207 121 V CA -0.297 62.264 62.300 0.435 0.000 1.059 121 V CB 1.004 33.022 31.823 0.325 0.000 1.079 121 V HN 2.407 nan 8.190 nan 0.000 0.446 122 C N -0.875 118.697 119.300 0.454 0.000 3.259 122 C HA 0.862 5.322 4.460 0.001 0.000 0.344 122 C C 0.186 175.447 174.990 0.452 0.000 1.401 122 C CA 0.183 59.492 59.018 0.486 0.000 1.219 122 C CB 0.754 28.677 27.740 0.304 0.000 1.521 122 C HN 1.743 nan 8.230 nan 0.000 0.455 123 T N -0.821 113.970 114.554 0.395 0.000 2.824 123 T HA 0.590 4.940 4.350 0.001 0.000 0.277 123 T C 1.206 176.009 174.700 0.173 0.000 0.975 123 T CA 0.207 62.507 62.100 0.333 0.000 0.966 123 T CB 1.064 70.094 68.868 0.271 0.000 1.054 123 T HN 2.119 nan 8.240 nan 0.000 0.533 124 A N -0.073 122.822 122.820 0.126 0.000 2.168 124 A HA 0.028 4.349 4.320 0.001 0.000 0.215 124 A C 1.797 179.349 177.584 -0.054 0.000 1.152 124 A CA 0.881 52.846 52.037 -0.119 0.000 0.716 124 A CB -0.663 18.308 19.000 -0.049 0.000 0.794 124 A HN 0.873 nan 8.150 nan 0.000 0.465 125 D N 0.170 120.582 120.400 0.020 0.000 2.346 125 D HA 0.194 4.834 4.640 0.001 0.000 0.206 125 D C 0.980 177.282 176.300 0.003 0.000 1.001 125 D CA 0.706 54.713 54.000 0.012 0.000 0.871 125 D CB -0.105 40.715 40.800 0.033 0.000 0.943 125 D HN 0.400 nan 8.370 nan 0.000 0.518 126 A N 3.177 126.007 122.820 0.016 0.000 2.546 126 A HA 0.204 4.525 4.320 0.001 0.000 0.243 126 A C -2.007 175.573 177.584 -0.006 0.000 1.063 126 A CA -0.707 51.335 52.037 0.009 0.000 0.757 126 A CB -0.096 18.928 19.000 0.041 0.000 0.991 126 A HN -0.025 nan 8.150 nan 0.000 0.503 127 P HA 0.169 nan 4.420 nan 0.000 0.271 127 P C -0.068 177.234 177.300 0.004 0.000 1.218 127 P CA -0.067 63.030 63.100 -0.005 0.000 0.780 127 P CB 0.750 32.445 31.700 -0.007 0.000 0.901 128 L N 0.984 122.215 121.223 0.013 0.000 2.700 128 L HA 0.300 4.641 4.340 0.001 0.000 0.234 128 L C 0.654 177.571 176.870 0.078 0.000 1.156 128 L CA 0.073 54.921 54.840 0.013 0.000 0.946 128 L CB -0.627 41.417 42.059 -0.025 0.000 1.216 128 L HN 0.601 nan 8.230 nan 0.000 0.493 129 H N -0.335 118.708 119.070 -0.045 0.000 3.060 129 H HA 0.482 5.038 4.556 0.001 0.000 0.330 129 H C -1.180 174.123 175.328 -0.042 0.000 1.305 129 H CA -0.569 55.453 56.048 -0.043 0.000 1.209 129 H CB 1.696 31.430 29.762 -0.047 0.000 1.913 129 H HN -0.023 nan 8.280 nan 0.000 0.534 130 S N 2.661 117.831 115.700 -0.883 0.000 2.550 130 S HA 0.544 5.015 4.470 0.001 0.000 0.270 130 S C -1.559 172.616 174.600 -0.708 0.000 1.145 130 S CA -0.750 57.098 58.200 -0.586 0.000 0.852 130 S CB 1.291 64.321 63.200 -0.284 0.000 1.119 130 S HN 0.513 nan 8.310 nan 0.000 0.465 131 V N 2.587 122.282 119.914 -0.365 0.000 2.614 131 V HA 0.690 4.811 4.120 0.001 0.000 0.291 131 V C 1.299 177.234 176.094 -0.266 0.000 1.049 131 V CA 1.342 63.494 62.300 -0.247 0.000 1.038 131 V CB 0.051 31.797 31.823 -0.128 0.000 0.980 131 V HN 1.838 nan 8.190 nan 0.000 0.481 132 G N 4.250 112.852 108.800 -0.330 0.000 2.756 132 G HA2 -0.212 3.749 3.960 0.001 0.000 0.678 132 G HA3 -0.212 3.749 3.960 0.001 0.000 0.678 132 G C -0.953 173.705 174.900 -0.403 0.000 1.349 132 G CA -0.662 44.186 45.100 -0.419 0.000 0.847 132 G HN 0.658 nan 8.290 nan 0.000 0.548 133 Y N 1.488 121.685 120.300 -0.171 0.000 2.341 133 Y HA 0.568 5.119 4.550 0.001 0.000 0.340 133 Y C 1.036 176.585 175.900 -0.585 0.000 0.997 133 Y CA 0.067 58.005 58.100 -0.270 0.000 1.149 133 Y CB 1.396 39.771 38.460 -0.142 0.000 1.171 133 Y HN 0.894 nan 8.280 nan 0.000 0.494 134 Q N -0.238 119.262 119.800 -0.499 0.000 2.685 134 Q HA 0.480 4.820 4.340 0.001 0.000 0.301 134 Q C -1.479 174.405 176.000 -0.193 0.000 0.924 134 Q CA -1.207 54.249 55.803 -0.578 0.000 0.755 134 Q CB 1.271 29.864 28.738 -0.241 0.000 1.470 134 Q HN 0.375 nan 8.270 nan 0.000 0.434 135 S N 1.378 117.122 115.700 0.074 0.000 3.483 135 S HA 0.186 4.656 4.470 0.001 0.000 0.274 135 S C 0.792 175.439 174.600 0.078 0.000 1.289 135 S CA -0.442 57.876 58.200 0.197 0.000 0.938 135 S CB -0.254 63.115 63.200 0.281 0.000 1.453 135 S HN 0.535 nan 8.310 nan 0.000 0.494 136 L N 2.364 123.625 121.223 0.064 0.000 2.017 136 L HA -0.030 4.310 4.340 0.001 0.000 0.208 136 L C 0.582 177.490 176.870 0.062 0.000 1.073 136 L CA 1.165 56.020 54.840 0.025 0.000 0.745 136 L CB -0.039 42.028 42.059 0.013 0.000 0.894 136 L HN 0.335 nan 8.230 nan 0.000 0.432 137 V N 0.756 120.753 119.914 0.138 0.000 2.485 137 V HA 0.211 4.332 4.120 0.001 0.000 0.287 137 V C 1.101 177.308 176.094 0.188 0.000 1.022 137 V CA 1.077 63.479 62.300 0.171 0.000 1.067 137 V CB 0.287 32.265 31.823 0.258 0.000 0.967 137 V HN 0.688 nan 8.190 nan 0.000 0.479 138 G N 3.972 112.831 108.800 0.099 0.000 2.159 138 G HA2 -0.257 3.704 3.960 0.001 0.000 0.227 138 G HA3 -0.257 3.704 3.960 0.001 0.000 0.227 138 G C 0.952 175.842 174.900 -0.017 0.000 0.986 138 G CA 0.363 45.520 45.100 0.094 0.000 0.651 138 G HN 0.669 nan 8.290 nan 0.000 0.523 139 S N -0.316 115.346 115.700 -0.065 0.000 2.387 139 S HA 0.195 4.666 4.470 0.001 0.000 0.226 139 S C 1.518 176.022 174.600 -0.160 0.000 1.026 139 S CA 1.973 60.102 58.200 -0.118 0.000 0.972 139 S CB 0.025 63.168 63.200 -0.094 0.000 0.814 139 S HN 1.552 nan 8.310 nan 0.000 0.477 140 T N -0.527 113.910 114.554 -0.195 0.000 2.742 140 T HA 0.355 4.705 4.350 0.001 0.000 0.282 140 T C 0.467 174.928 174.700 -0.397 0.000 1.025 140 T CA -0.671 61.286 62.100 -0.238 0.000 1.020 140 T CB 1.298 70.071 68.868 -0.159 0.000 1.317 140 T HN 0.039 nan 8.240 nan 0.000 0.538 141 E N 0.097 120.073 120.200 -0.374 0.000 2.516 141 E HA -0.125 4.225 4.350 0.001 0.000 0.199 141 E C 1.203 177.595 176.600 -0.346 0.000 1.069 141 E CA 0.790 56.922 56.400 -0.445 0.000 0.876 141 E CB -0.323 29.260 29.700 -0.195 0.000 0.843 141 E HN 0.804 nan 8.360 nan 0.000 0.530 142 Q N 0.728 120.360 119.800 -0.281 0.000 2.424 142 Q HA 0.059 4.399 4.340 0.001 0.000 0.204 142 Q C 0.460 176.328 176.000 -0.220 0.000 0.933 142 Q CA 0.693 56.403 55.803 -0.155 0.000 0.929 142 Q CB 0.408 29.117 28.738 -0.047 0.000 1.037 142 Q HN 0.354 nan 8.270 nan 0.000 0.511 143 S N -1.207 114.207 115.700 -0.476 0.000 2.618 143 S HA 0.571 5.041 4.470 0.001 0.000 0.277 143 S C -1.707 172.578 174.600 -0.524 0.000 1.138 143 S CA -0.988 57.058 58.200 -0.257 0.000 0.844 143 S CB 1.327 64.535 63.200 0.013 0.000 1.127 143 S HN 0.235 nan 8.310 nan 0.000 0.474 144 W N 0.530 121.808 121.300 -0.038 0.000 2.715 144 W HA 0.622 5.282 4.660 0.001 0.000 0.331 144 W C -0.076 176.345 176.519 -0.163 0.000 1.031 144 W CA -0.869 56.235 57.345 -0.402 0.000 1.237 144 W CB 2.246 31.106 29.460 -1.000 0.000 1.378 144 W HN 1.185 nan 8.180 nan 0.000 0.454 145 G N 1.428 110.376 108.800 0.247 0.000 2.660 145 G HA2 0.520 4.480 3.960 0.001 0.000 0.294 145 G HA3 0.520 4.480 3.960 0.001 0.000 0.294 145 G C -2.675 172.575 174.900 0.582 0.000 1.369 145 G CA -0.630 44.750 45.100 0.467 0.000 0.912 145 G HN 0.320 nan 8.290 nan 0.000 0.479 146 W N 2.549 123.972 121.300 0.206 0.000 2.362 146 W HA 0.487 5.148 4.660 0.000 0.000 0.316 146 W C -0.713 175.721 176.519 -0.142 0.000 1.024 146 W CA -1.851 55.421 57.345 -0.121 0.000 1.270 146 W CB 1.399 30.501 29.460 -0.596 0.000 1.273 146 W HN 0.413 nan 8.180 nan 0.000 0.424 147 D N 5.360 125.667 120.400 -0.155 0.000 2.342 147 D HA -0.054 4.587 4.640 0.001 0.000 0.260 147 D C 1.097 177.011 176.300 -0.643 0.000 1.278 147 D CA 0.128 53.967 54.000 -0.268 0.000 0.910 147 D CB 1.040 41.765 40.800 -0.126 0.000 1.079 147 D HN 0.375 nan 8.370 nan 0.000 0.496 148 L N 4.092 124.842 121.223 -0.789 0.000 2.261 148 L HA -0.034 4.307 4.340 0.001 0.000 0.216 148 L C 2.428 178.908 176.870 -0.651 0.000 1.114 148 L CA 1.582 55.833 54.840 -0.982 0.000 0.777 148 L CB -0.662 40.870 42.059 -0.880 0.000 0.910 148 L HN 0.598 nan 8.230 nan 0.000 0.440 149 G N -1.717 106.802 108.800 -0.469 0.000 2.595 149 G HA2 -0.061 3.899 3.960 0.001 0.000 0.213 149 G HA3 -0.061 3.899 3.960 0.001 0.000 0.213 149 G C 1.693 176.446 174.900 -0.245 0.000 1.141 149 G CA -0.136 44.761 45.100 -0.337 0.000 0.806 149 G HN 0.316 nan 8.290 nan 0.000 0.530 150 R N 0.094 120.457 120.500 -0.228 0.000 2.397 150 R HA 0.143 4.484 4.340 0.001 0.000 0.241 150 R C 0.156 176.387 176.300 -0.114 0.000 0.914 150 R CA -0.207 55.810 56.100 -0.139 0.000 1.071 150 R CB 0.252 30.504 30.300 -0.080 0.000 1.116 150 R HN 0.055 nan 8.270 nan 0.000 0.524 151 N N 1.648 120.261 118.700 -0.146 0.000 2.705 151 N HA -0.189 4.552 4.740 0.001 0.000 0.255 151 N C -0.891 174.659 175.510 0.067 0.000 1.008 151 N CA 1.247 54.324 53.050 0.046 0.000 0.742 151 N CB -0.745 37.748 38.487 0.009 0.000 0.906 151 N HN 0.131 nan 8.380 nan 0.000 0.541 152 K N 0.133 120.518 120.400 -0.025 0.000 2.371 152 K HA 0.593 4.913 4.320 0.001 0.000 0.251 152 K C -0.260 176.158 176.600 -0.303 0.000 0.934 152 K CA -0.448 55.716 56.287 -0.204 0.000 0.798 152 K CB 1.558 33.826 32.500 -0.387 0.000 1.204 152 K HN 0.099 nan 8.250 nan 0.000 0.427 153 L N 3.888 124.951 121.223 -0.267 0.000 2.322 153 L HA 0.516 4.857 4.340 0.001 0.000 0.279 153 L C -0.784 176.071 176.870 -0.025 0.000 1.036 153 L CA -0.814 53.952 54.840 -0.123 0.000 0.807 153 L CB 0.826 42.689 42.059 -0.327 0.000 1.226 153 L HN 0.598 nan 8.230 nan 0.000 0.433 154 Y N 0.718 121.290 120.300 0.453 0.000 2.442 154 Y HA 0.472 5.022 4.550 0.001 0.000 0.344 154 Y C -0.595 175.518 175.900 0.354 0.000 0.976 154 Y CA -1.013 57.283 58.100 0.327 0.000 1.040 154 Y CB 2.187 40.766 38.460 0.198 0.000 1.228 154 Y HN 0.512 nan 8.280 nan 0.000 0.451 155 H N 2.487 121.726 119.070 0.280 0.000 3.179 155 H HA 0.207 4.764 4.556 0.001 0.000 0.331 155 H C -0.830 174.463 175.328 -0.059 0.000 1.013 155 H CA -1.240 54.781 56.048 -0.044 0.000 1.430 155 H CB 1.161 30.933 29.762 0.018 0.000 1.895 155 H HN 0.648 nan 8.280 nan 0.000 0.468 156 D N 2.794 122.854 120.400 -0.567 0.000 2.689 156 D HA -0.209 4.431 4.640 0.001 0.000 0.237 156 D C 0.695 176.872 176.300 -0.205 0.000 1.148 156 D CA 1.291 55.033 54.000 -0.429 0.000 0.656 156 D CB -1.005 39.484 40.800 -0.518 0.000 1.050 156 D HN 0.481 nan 8.370 nan 0.000 0.426 157 S N -0.265 115.347 115.700 -0.146 0.000 2.441 157 S HA -0.271 4.199 4.470 0.001 0.000 0.242 157 S C 1.841 176.361 174.600 -0.134 0.000 1.018 157 S CA 1.770 59.889 58.200 -0.135 0.000 0.988 157 S CB -0.080 62.954 63.200 -0.276 0.000 0.778 157 S HN 0.687 nan 8.310 nan 0.000 0.498 158 K N -0.142 120.181 120.400 -0.129 0.000 2.362 158 K HA 0.022 4.342 4.320 0.001 0.000 0.200 158 K C 1.082 177.637 176.600 -0.075 0.000 1.046 158 K CA 1.302 57.528 56.287 -0.102 0.000 0.952 158 K CB -0.110 32.332 32.500 -0.097 0.000 0.753 158 K HN 0.314 nan 8.250 nan 0.000 0.466 159 N N -0.239 118.418 118.700 -0.072 0.000 2.325 159 N HA 0.089 4.830 4.740 0.001 0.000 0.220 159 N C -0.408 175.089 175.510 -0.022 0.000 1.176 159 N CA -0.025 52.998 53.050 -0.045 0.000 0.861 159 N CB 0.728 39.187 38.487 -0.048 0.000 1.230 159 N HN 0.096 nan 8.380 nan 0.000 0.479 160 C N 1.795 121.084 119.300 -0.019 0.000 2.376 160 C HA 0.806 5.267 4.460 0.001 0.000 0.335 160 C C 0.949 175.981 174.990 0.070 0.000 1.229 160 C CA -1.476 57.560 59.018 0.031 0.000 1.867 160 C CB 0.768 28.538 27.740 0.050 0.000 2.319 160 C HN 0.337 nan 8.230 nan 0.000 0.515 161 A N 2.095 124.968 122.820 0.088 0.000 2.445 161 A HA 0.554 4.875 4.320 0.001 0.000 0.242 161 A C 0.779 178.481 177.584 0.196 0.000 1.075 161 A CA 0.440 52.547 52.037 0.118 0.000 0.777 161 A CB -0.144 18.908 19.000 0.087 0.000 1.013 161 A HN 1.228 nan 8.150 nan 0.000 0.493 162 G N -0.710 108.255 108.800 0.276 0.000 2.599 162 G HA2 0.492 4.453 3.960 0.001 0.000 0.264 162 G HA3 0.492 4.453 3.960 0.001 0.000 0.264 162 G C -0.700 174.276 174.900 0.127 0.000 1.200 162 G CA -0.268 45.027 45.100 0.325 0.000 0.896 162 G HN 0.927 nan 8.290 nan 0.000 0.536 163 V N 0.285 120.219 119.914 0.034 0.000 2.577 163 V HA 0.292 4.413 4.120 0.001 0.000 0.303 163 V C 0.363 176.431 176.094 -0.043 0.000 1.042 163 V CA -0.737 61.560 62.300 -0.006 0.000 0.872 163 V CB 1.794 33.601 31.823 -0.027 0.000 0.998 163 V HN 0.873 nan 8.190 nan 0.000 0.423 164 T N 4.862 119.399 114.554 -0.029 0.000 2.933 164 T HA 0.208 4.558 4.350 0.001 0.000 0.306 164 T C -0.790 173.889 174.700 -0.036 0.000 1.045 164 T CA 0.927 63.005 62.100 -0.036 0.000 1.143 164 T CB -0.158 68.684 68.868 -0.043 0.000 1.003 164 T HN 0.626 nan 8.240 nan 0.000 0.540 165 Y N 4.847 125.017 120.300 -0.216 0.000 2.390 165 Y HA 0.383 4.934 4.550 0.001 0.000 0.324 165 Y C -2.729 172.934 175.900 -0.394 0.000 1.151 165 Y CA -2.206 55.663 58.100 -0.386 0.000 1.053 165 Y CB 1.941 40.044 38.460 -0.594 0.000 1.277 165 Y HN 0.404 nan 8.280 nan 0.000 0.432 166 P HA 0.285 nan 4.420 nan 0.000 0.276 166 P C -0.844 176.125 177.300 -0.551 0.000 1.261 166 P CA -0.301 62.035 63.100 -1.274 0.000 0.800 166 P CB 0.963 31.894 31.700 -1.282 0.000 1.066 167 A N 2.109 124.687 122.820 -0.404 0.000 2.561 167 A HA 0.086 4.407 4.320 0.001 0.000 0.251 167 A C 0.776 178.273 177.584 -0.145 0.000 1.062 167 A CA 0.044 51.959 52.037 -0.203 0.000 0.761 167 A CB -1.264 17.645 19.000 -0.152 0.000 0.986 167 A HN 0.414 nan 8.150 nan 0.000 0.510 168 I N 2.897 123.411 120.570 -0.094 0.000 2.556 168 I HA 0.411 4.581 4.170 0.001 0.000 0.284 168 I C 0.461 176.562 176.117 -0.027 0.000 1.114 168 I CA 0.525 61.800 61.300 -0.042 0.000 1.418 168 I CB 0.106 38.090 38.000 -0.028 0.000 1.394 168 I HN 0.749 nan 8.210 nan 0.000 0.552 175 F N -0.531 119.388 119.950 -0.052 0.000 2.688 175 F HA -0.077 4.450 4.527 0.001 0.000 0.276 175 F C -0.704 175.056 175.800 -0.066 0.000 1.034 175 F CA -0.193 57.777 58.000 -0.049 0.000 0.991 175 F CB -1.013 37.959 39.000 -0.046 0.000 1.119 175 F HN 0.351 nan 8.300 nan 0.000 0.837 176 L N 2.977 124.259 121.223 0.097 0.000 2.315 176 L HA 0.285 4.625 4.340 0.001 0.000 0.283 176 L C 0.266 177.171 176.870 0.058 0.000 1.089 176 L CA -0.247 54.607 54.840 0.023 0.000 0.833 176 L CB 0.604 42.641 42.059 -0.036 0.000 1.170 176 L HN 0.091 nan 8.230 nan 0.000 0.442 177 V N 7.043 126.945 119.914 -0.020 0.000 2.493 177 V HA 0.092 4.212 4.120 0.001 0.000 0.292 177 V C -1.374 174.701 176.094 -0.032 0.000 1.016 177 V CA -0.976 61.273 62.300 -0.084 0.000 1.097 177 V CB -0.064 31.428 31.823 -0.552 0.000 0.947 177 V HN 0.703 nan 8.190 nan 0.000 0.479 178 P HA 0.222 nan 4.420 nan 0.000 0.279 178 P C 0.363 177.799 177.300 0.226 0.000 1.282 178 P CA -0.404 62.776 63.100 0.133 0.000 0.788 178 P CB 1.002 32.797 31.700 0.157 0.000 1.139 179 D N -0.644 119.886 120.400 0.217 0.000 2.106 179 D HA -0.114 4.526 4.640 0.001 0.000 0.191 179 D C 0.654 177.200 176.300 0.409 0.000 0.997 179 D CA 1.779 55.947 54.000 0.280 0.000 0.834 179 D CB -0.029 41.012 40.800 0.402 0.000 0.956 179 D HN 0.381 nan 8.370 nan 0.000 0.448 180 K N -0.883 119.759 120.400 0.403 0.000 2.238 180 K HA 0.571 4.891 4.320 0.001 0.000 0.239 180 K C -0.538 176.302 176.600 0.401 0.000 0.987 180 K CA -0.735 55.727 56.287 0.291 0.000 0.857 180 K CB 2.224 34.846 32.500 0.202 0.000 1.154 180 K HN 0.020 nan 8.250 nan 0.000 0.439 181 F N -1.953 118.145 119.950 0.247 0.000 2.944 181 F HA 0.412 4.939 4.527 0.001 0.000 0.324 181 F C -2.173 173.767 175.800 0.235 0.000 1.151 181 F CA -1.454 56.698 58.000 0.253 0.000 0.883 181 F CB 0.610 39.806 39.000 0.328 0.000 1.341 181 F HN 0.178 nan 8.300 nan 0.000 0.456 182 L N 2.125 123.611 121.223 0.439 0.000 2.342 182 L HA 0.852 5.192 4.340 0.001 0.000 0.271 182 L C -0.958 176.022 176.870 0.184 0.000 1.008 182 L CA -1.507 53.443 54.840 0.183 0.000 0.818 182 L CB 2.008 44.116 42.059 0.082 0.000 1.296 182 L HN 0.571 nan 8.230 nan 0.000 0.427 183 V N 1.366 121.135 119.914 -0.241 0.000 2.435 183 V HA 0.691 4.811 4.120 0.001 0.000 0.290 183 V C 0.089 175.701 176.094 -0.803 0.000 1.030 183 V CA -0.540 61.387 62.300 -0.622 0.000 0.881 183 V CB 1.485 32.682 31.823 -1.043 0.000 0.983 183 V HN 0.838 nan 8.190 nan 0.000 0.445 184 A N 5.858 128.299 122.820 -0.631 0.000 2.310 184 A HA 0.729 5.050 4.320 0.001 0.000 0.304 184 A C -0.836 176.543 177.584 -0.343 0.000 1.231 184 A CA -0.407 51.391 52.037 -0.399 0.000 0.799 184 A CB 0.761 19.650 19.000 -0.185 0.000 1.162 184 A HN 0.819 nan 8.150 nan 0.000 0.486 185 L N 3.214 124.307 121.223 -0.216 0.000 2.276 185 L HA 0.391 4.731 4.340 0.001 0.000 0.286 185 L C -1.120 175.758 176.870 0.014 0.000 1.024 185 L CA -0.379 54.434 54.840 -0.044 0.000 0.826 185 L CB 1.290 43.468 42.059 0.199 0.000 1.211 185 L HN 0.698 nan 8.230 nan 0.000 0.422 186 D N 5.729 126.108 120.400 -0.036 0.000 2.485 186 D HA 0.125 4.766 4.640 0.001 0.000 0.229 186 D C 0.912 177.195 176.300 -0.029 0.000 1.101 186 D CA -0.458 53.518 54.000 -0.040 0.000 0.906 186 D CB 1.094 41.861 40.800 -0.055 0.000 1.019 186 D HN 0.450 nan 8.370 nan 0.000 0.516 187 M N 1.471 121.075 119.600 0.005 0.000 2.476 187 M HA -0.055 4.425 4.480 0.001 0.000 0.262 187 M C 0.846 177.136 176.300 -0.016 0.000 1.079 187 M CA 0.713 56.012 55.300 -0.001 0.000 1.104 187 M CB -0.209 32.419 32.600 0.046 0.000 1.409 187 M HN 0.333 nan 8.290 nan 0.000 0.467 188 D N -0.218 120.167 120.400 -0.024 0.000 2.137 188 D HA -0.117 4.523 4.640 0.001 0.000 0.202 188 D C 1.845 178.128 176.300 -0.029 0.000 0.970 188 D CA 1.013 54.998 54.000 -0.026 0.000 0.837 188 D CB 0.038 40.817 40.800 -0.035 0.000 0.981 188 D HN 0.377 nan 8.370 nan 0.000 0.475 189 E N -0.125 120.054 120.200 -0.035 0.000 2.122 189 E HA 0.083 4.434 4.350 0.001 0.000 0.190 189 E C 0.915 177.494 176.600 -0.036 0.000 0.977 189 E CA 0.902 57.283 56.400 -0.033 0.000 0.820 189 E CB 0.197 29.876 29.700 -0.034 0.000 0.770 189 E HN 0.254 nan 8.360 nan 0.000 0.462 190 G N 0.819 109.589 108.800 -0.050 0.000 2.164 190 G HA2 -0.230 3.731 3.960 0.001 0.000 0.212 190 G HA3 -0.230 3.731 3.960 0.001 0.000 0.212 190 G C 0.206 175.051 174.900 -0.092 0.000 1.031 190 G CA 0.413 45.468 45.100 -0.075 0.000 0.730 190 G HN 0.488 nan 8.290 nan 0.000 0.501 191 T N -2.358 112.149 114.554 -0.079 0.000 2.916 191 T HA 0.827 5.177 4.350 0.001 0.000 0.292 191 T C -0.670 173.974 174.700 -0.095 0.000 1.064 191 T CA -1.049 61.008 62.100 -0.071 0.000 1.011 191 T CB 2.876 71.725 68.868 -0.032 0.000 1.152 191 T HN 0.998 nan 8.240 nan 0.000 0.510 192 L N 2.219 123.390 121.223 -0.086 0.000 2.408 192 L HA 0.796 5.136 4.340 0.001 0.000 0.268 192 L C -0.919 175.799 176.870 -0.252 0.000 0.986 192 L CA -0.177 54.567 54.840 -0.161 0.000 0.820 192 L CB 1.762 43.781 42.059 -0.066 0.000 1.303 192 L HN 1.265 nan 8.230 nan 0.000 0.411 193 S N 2.710 118.134 115.700 -0.460 0.000 2.570 193 S HA 0.774 5.245 4.470 0.001 0.000 0.270 193 S C -1.200 172.997 174.600 -0.672 0.000 1.149 193 S CA -0.660 57.263 58.200 -0.461 0.000 0.837 193 S CB 1.922 65.001 63.200 -0.202 0.000 1.124 193 S HN 0.316 nan 8.310 nan 0.000 0.465 194 F N 0.225 120.073 119.950 -0.169 0.000 2.538 194 F HA 0.727 5.255 4.527 0.001 0.000 0.325 194 F C -0.153 175.651 175.800 0.007 0.000 1.066 194 F CA -1.111 56.864 58.000 -0.042 0.000 0.946 194 F CB 1.467 40.415 39.000 -0.087 0.000 1.199 194 F HN 0.491 nan 8.300 nan 0.000 0.473 195 I N 2.561 123.326 120.570 0.324 0.000 2.447 195 I HA 0.512 4.682 4.170 0.001 0.000 0.287 195 I C -1.294 175.036 176.117 0.356 0.000 1.023 195 I CA -0.836 60.629 61.300 0.275 0.000 1.083 195 I CB 1.938 40.065 38.000 0.213 0.000 1.245 195 I HN 0.198 nan 8.210 nan 0.000 0.434 196 V N 4.280 124.390 119.914 0.326 0.000 2.487 196 V HA 0.267 4.387 4.120 0.001 0.000 0.298 196 V C -0.524 175.705 176.094 0.225 0.000 1.028 196 V CA -0.589 61.921 62.300 0.349 0.000 0.860 196 V CB 1.513 33.614 31.823 0.463 0.000 0.991 196 V HN 0.869 nan 8.190 nan 0.000 0.427 197 D N 3.663 124.171 120.400 0.180 0.000 2.697 197 D HA -0.206 4.434 4.640 0.001 0.000 0.235 197 D C 0.597 176.952 176.300 0.092 0.000 1.167 197 D CA 1.079 55.143 54.000 0.106 0.000 0.656 197 D CB -0.725 40.107 40.800 0.054 0.000 1.025 197 D HN 0.873 nan 8.370 nan 0.000 0.419 198 Q N -2.033 117.832 119.800 0.108 0.000 2.453 198 Q HA -0.298 4.042 4.340 0.001 0.000 0.294 198 Q C -0.635 175.426 176.000 0.101 0.000 1.295 198 Q CA 0.917 56.774 55.803 0.090 0.000 0.853 198 Q CB -1.249 27.523 28.738 0.056 0.000 1.193 198 Q HN 0.651 nan 8.270 nan 0.000 0.461 199 Q N 0.254 120.138 119.800 0.140 0.000 2.292 199 Q HA 0.382 4.722 4.340 0.001 0.000 0.270 199 Q C -1.226 174.892 176.000 0.197 0.000 1.024 199 Q CA -0.744 55.149 55.803 0.151 0.000 0.768 199 Q CB 1.383 30.205 28.738 0.141 0.000 1.250 199 Q HN 0.252 nan 8.270 nan 0.000 0.447 200 Y N 3.768 124.096 120.300 0.046 0.000 2.585 200 Y HA 0.116 4.667 4.550 0.001 0.000 0.354 200 Y C 0.366 176.270 175.900 0.008 0.000 1.024 200 Y CA -0.115 58.002 58.100 0.029 0.000 1.321 200 Y CB 0.280 38.742 38.460 0.003 0.000 1.151 200 Y HN 0.732 nan 8.280 nan 0.000 0.525 201 L N 5.701 126.751 121.223 -0.289 0.000 2.551 201 L HA 0.130 4.471 4.340 0.001 0.000 0.228 201 L C 1.275 177.795 176.870 -0.584 0.000 1.153 201 L CA 0.651 55.230 54.840 -0.435 0.000 0.851 201 L CB -1.212 40.511 42.059 -0.560 0.000 0.959 201 L HN 0.969 nan 8.230 nan 0.000 0.451 202 G N 0.448 108.659 108.800 -0.981 0.000 2.661 202 G HA2 -0.182 3.778 3.960 0.001 0.000 0.685 202 G HA3 -0.182 3.778 3.960 0.001 0.000 0.685 202 G C -0.492 174.128 174.900 -0.468 0.000 1.298 202 G CA -0.925 43.710 45.100 -0.774 0.000 0.855 202 G HN 0.019 nan 8.290 nan 0.000 0.560 203 I N 1.759 122.215 120.570 -0.189 0.000 2.587 203 I HA 0.284 4.455 4.170 0.001 0.000 0.284 203 I C 1.722 177.733 176.117 -0.176 0.000 1.134 203 I CA 0.574 61.810 61.300 -0.107 0.000 1.410 203 I CB 0.935 38.923 38.000 -0.020 0.000 1.392 203 I HN 0.885 nan 8.210 nan 0.000 0.545 204 A N 7.323 129.940 122.820 -0.339 0.000 1.871 204 A HA 0.214 4.535 4.320 0.001 0.000 0.211 204 A C 0.461 177.572 177.584 -0.789 0.000 1.207 204 A CA 0.990 52.569 52.037 -0.763 0.000 0.620 204 A CB 0.086 18.606 19.000 -0.800 0.000 0.860 204 A HN 0.561 nan 8.150 nan 0.000 0.450 205 F N -1.634 118.228 119.950 -0.148 0.000 2.603 205 F HA 0.704 5.231 4.527 0.000 0.000 0.317 205 F C 0.407 176.127 175.800 -0.133 0.000 1.066 205 F CA -0.830 57.113 58.000 -0.096 0.000 0.941 205 F CB 1.757 40.709 39.000 -0.079 0.000 1.291 205 F HN -0.011 nan 8.300 nan 0.000 0.472 206 R N -0.797 119.759 120.500 0.093 0.000 2.922 206 R HA 0.663 5.003 4.340 0.001 0.000 0.256 206 R C 0.090 176.378 176.300 -0.019 0.000 1.138 206 R CA -0.766 55.339 56.100 0.008 0.000 0.995 206 R CB 1.600 31.912 30.300 0.021 0.000 1.226 206 R HN 0.892 nan 8.270 nan 0.000 0.481 207 G N 0.521 109.305 108.800 -0.027 0.000 2.160 207 G HA2 -0.242 3.718 3.960 0.001 0.000 0.251 207 G HA3 -0.242 3.718 3.960 0.001 0.000 0.251 207 G C 0.382 175.232 174.900 -0.083 0.000 1.008 207 G CA 0.367 45.456 45.100 -0.019 0.000 0.724 207 G HN 0.407 nan 8.290 nan 0.000 0.514 208 L N -0.700 120.419 121.223 -0.173 0.000 2.558 208 L HA 0.212 4.552 4.340 0.001 0.000 0.225 208 L C 2.010 178.792 176.870 -0.147 0.000 1.128 208 L CA -0.151 54.525 54.840 -0.273 0.000 0.868 208 L CB -0.139 41.678 42.059 -0.404 0.000 1.006 208 L HN 0.223 nan 8.230 nan 0.000 0.454 209 R N 0.448 120.898 120.500 -0.082 0.000 2.698 209 R HA 0.185 4.526 4.340 0.001 0.000 0.266 209 R C 1.258 177.543 176.300 -0.024 0.000 1.026 209 R CA 0.810 56.883 56.100 -0.044 0.000 1.102 209 R CB 0.026 30.310 30.300 -0.025 0.000 0.978 209 R HN 0.264 nan 8.270 nan 0.000 0.436 210 G N 1.027 109.819 108.800 -0.013 0.000 2.199 210 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 210 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 210 G C 0.006 174.913 174.900 0.011 0.000 0.982 210 G CA 0.302 45.404 45.100 0.004 0.000 0.632 210 G HN 0.504 nan 8.290 nan 0.000 0.529 211 K N -0.280 120.117 120.400 -0.005 0.000 2.245 211 K HA 0.642 4.963 4.320 0.001 0.000 0.234 211 K C -0.238 176.359 176.600 -0.006 0.000 1.021 211 K CA -0.822 55.473 56.287 0.012 0.000 0.898 211 K CB 1.525 34.027 32.500 0.002 0.000 1.163 211 K HN 0.052 nan 8.250 nan 0.000 0.459 212 K N 2.386 122.799 120.400 0.020 0.000 2.521 212 K HA 0.311 4.631 4.320 0.001 0.000 0.248 212 K C -1.328 175.258 176.600 -0.022 0.000 0.978 212 K CA -0.292 55.970 56.287 -0.043 0.000 0.947 212 K CB 0.365 32.851 32.500 -0.024 0.000 1.165 212 K HN 0.437 nan 8.250 nan 0.000 0.445 213 L N 4.572 125.741 121.223 -0.090 0.000 2.325 213 L HA 0.514 4.854 4.340 0.001 0.000 0.278 213 L C -0.856 175.963 176.870 -0.085 0.000 1.023 213 L CA -1.207 53.651 54.840 0.030 0.000 0.811 213 L CB 0.867 42.937 42.059 0.018 0.000 1.249 213 L HN 0.489 nan 8.230 nan 0.000 0.431 214 Y N 1.397 121.733 120.300 0.061 0.000 2.487 214 Y HA 0.515 5.066 4.550 0.001 0.000 0.337 214 Y C -2.274 173.655 175.900 0.050 0.000 1.076 214 Y CA -3.092 55.010 58.100 0.004 0.000 1.115 214 Y CB 0.870 39.345 38.460 0.024 0.000 1.235 214 Y HN 0.359 nan 8.280 nan 0.000 0.468 215 P HA 0.356 nan 4.420 nan 0.000 0.275 215 P C -0.873 176.645 177.300 0.364 0.000 1.228 215 P CA -0.009 63.157 63.100 0.110 0.000 0.786 215 P CB 1.053 32.424 31.700 -0.549 0.000 0.927 216 I N 0.969 121.848 120.570 0.516 0.000 3.093 216 I HA 0.554 4.725 4.170 0.001 0.000 0.308 216 I C -1.755 174.671 176.117 0.515 0.000 1.303 216 I CA -1.020 60.571 61.300 0.486 0.000 0.975 216 I CB 2.068 40.260 38.000 0.320 0.000 1.286 216 I HN 0.014 nan 8.210 nan 0.000 0.459 217 V N 3.191 123.309 119.914 0.340 0.000 3.087 217 V HA 0.605 4.725 4.120 0.001 0.000 0.306 217 V C -0.923 175.282 176.094 0.185 0.000 1.187 217 V CA -0.437 62.068 62.300 0.341 0.000 0.999 217 V CB 2.480 34.494 31.823 0.319 0.000 1.049 217 V HN 0.804 nan 8.190 nan 0.000 0.431 218 S N 2.396 118.274 115.700 0.296 0.000 2.561 218 S HA 0.953 5.423 4.470 0.001 0.000 0.303 218 S C -0.643 174.176 174.600 0.365 0.000 1.110 218 S CA -0.137 58.194 58.200 0.219 0.000 1.034 218 S CB 1.869 65.186 63.200 0.194 0.000 1.010 218 S HN 1.562 nan 8.310 nan 0.000 0.482 219 A N 1.824 124.803 122.820 0.265 0.000 2.469 219 A HA 0.855 5.176 4.320 0.001 0.000 0.299 219 A C 0.411 178.159 177.584 0.273 0.000 1.098 219 A CA -0.424 51.846 52.037 0.388 0.000 0.737 219 A CB 1.501 20.687 19.000 0.310 0.000 1.312 219 A HN 1.867 nan 8.150 nan 0.000 0.414 220 V N -3.406 116.693 119.914 0.310 0.000 3.382 220 V HA 0.322 4.442 4.120 0.001 0.000 0.296 220 V C 0.218 176.408 176.094 0.161 0.000 1.529 220 V CA -0.320 62.114 62.300 0.223 0.000 1.048 220 V CB -0.557 31.356 31.823 0.150 0.000 0.878 220 V HN 0.815 nan 8.190 nan 0.000 0.442 221 W N 2.641 123.973 121.300 0.053 0.000 2.287 221 W HA 0.650 5.310 4.660 0.001 0.000 0.313 221 W C 0.575 177.075 176.519 -0.032 0.000 1.267 221 W CA 0.281 57.631 57.345 0.008 0.000 1.201 221 W CB 1.638 31.144 29.460 0.076 0.000 1.196 221 W HN 0.353 nan 8.180 nan 0.000 0.536 222 G N 5.046 113.488 108.800 -0.595 0.000 2.343 222 G HA2 0.013 3.974 3.960 0.001 0.000 0.254 222 G HA3 0.013 3.974 3.960 0.001 0.000 0.254 222 G C 0.139 174.844 174.900 -0.325 0.000 1.277 222 G CA 0.228 45.028 45.100 -0.501 0.000 0.909 222 G HN 0.842 nan 8.290 nan 0.000 0.502 223 H N -1.177 117.785 119.070 -0.178 0.000 2.992 223 H HA -0.210 4.346 4.556 0.001 0.000 0.266 223 H C 1.342 176.527 175.328 -0.237 0.000 1.200 223 H CA 0.798 56.651 56.048 -0.325 0.000 1.135 223 H CB -2.304 27.473 29.762 0.025 0.000 1.282 223 H HN 0.984 nan 8.280 nan 0.000 0.351 224 C N 0.340 119.653 119.300 0.021 0.000 2.644 224 C HA 0.620 5.081 4.460 0.001 0.000 0.417 224 C C 0.810 175.600 174.990 -0.333 0.000 1.304 224 C CA -0.505 58.540 59.018 0.045 0.000 2.035 224 C CB 0.849 28.707 27.740 0.197 0.000 2.673 224 C HN 0.456 nan 8.230 nan 0.000 0.602 225 E N 1.790 121.765 120.200 -0.376 0.000 2.224 225 E HA 0.625 4.976 4.350 0.001 0.000 0.265 225 E C -0.922 175.240 176.600 -0.729 0.000 0.878 225 E CA -0.302 55.781 56.400 -0.530 0.000 0.759 225 E CB 1.733 31.306 29.700 -0.212 0.000 1.164 225 E HN 0.706 nan 8.360 nan 0.000 0.414 226 I N 2.327 122.198 120.570 -1.165 0.000 2.406 226 I HA 0.304 4.474 4.170 0.001 0.000 0.290 226 I C -0.351 175.559 176.117 -0.345 0.000 0.999 226 I CA -0.561 60.176 61.300 -0.938 0.000 1.124 226 I CB 2.119 39.297 38.000 -1.370 0.000 1.289 226 I HN 0.345 nan 8.210 nan 0.000 0.441 227 T N 7.158 121.720 114.554 0.013 0.000 2.797 227 T HA 0.520 4.871 4.350 0.001 0.000 0.279 227 T C -0.461 174.401 174.700 0.271 0.000 0.991 227 T CA -0.496 61.742 62.100 0.231 0.000 0.979 227 T CB 1.425 70.441 68.868 0.246 0.000 0.943 227 T HN 0.526 nan 8.240 nan 0.000 0.444 228 M N 4.698 124.414 119.600 0.193 0.000 2.142 228 M HA 0.487 4.967 4.480 0.001 0.000 0.299 228 M C -1.162 175.111 176.300 -0.044 0.000 0.960 228 M CA -0.722 54.592 55.300 0.023 0.000 0.920 228 M CB 1.088 33.460 32.600 -0.379 0.000 1.541 228 M HN 0.614 nan 8.290 nan 0.000 0.429 229 R N 3.732 124.277 120.500 0.075 0.000 2.439 229 R HA 0.376 4.716 4.340 0.001 0.000 0.310 229 R C -1.348 175.054 176.300 0.169 0.000 0.955 229 R CA -0.799 55.353 56.100 0.087 0.000 0.853 229 R CB 1.060 31.405 30.300 0.075 0.000 1.171 229 R HN 0.609 nan 8.270 nan 0.000 0.449 230 Y N 3.104 123.423 120.300 0.032 0.000 2.652 230 Y HA -0.018 4.533 4.550 0.001 0.000 0.344 230 Y C 0.665 176.613 175.900 0.079 0.000 1.254 230 Y CA 0.295 58.433 58.100 0.064 0.000 1.480 230 Y CB 0.620 39.083 38.460 0.006 0.000 1.345 230 Y HN 0.695 nan 8.280 nan 0.000 0.617 231 I N 1.853 122.126 120.570 -0.495 0.000 4.197 231 I HA 0.355 4.525 4.170 0.001 0.000 0.307 231 I C 0.833 176.695 176.117 -0.425 0.000 1.236 231 I CA 0.538 61.642 61.300 -0.326 0.000 1.321 231 I CB 0.766 38.656 38.000 -0.183 0.000 1.309 231 I HN 0.723 nan 8.210 nan 0.000 0.450 232 G N -0.036 108.284 108.800 -0.800 0.000 2.328 232 G HA2 0.506 4.466 3.960 0.001 0.000 0.295 232 G HA3 0.506 4.466 3.960 0.001 0.000 0.295 232 G C -1.547 173.214 174.900 -0.233 0.000 1.413 232 G CA -0.005 44.865 45.100 -0.383 0.000 0.817 232 G HN 0.236 nan 8.290 nan 0.000 0.546 233 G N -1.528 107.272 108.800 0.001 0.000 2.733 233 G HA2 0.821 4.781 3.960 0.001 0.000 0.288 233 G HA3 0.821 4.781 3.960 0.001 0.000 0.288 233 G C -0.038 174.804 174.900 -0.097 0.000 1.373 233 G CA -0.156 44.945 45.100 0.001 0.000 0.895 233 G HN 1.786 nan 8.290 nan 0.000 0.479 234 L N 0.000 121.091 121.223 -0.220 0.000 2.949 234 L HA 0.000 4.340 4.340 0.001 0.000 0.249 234 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 234 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502