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 3hhr_1_B DATA FIRST_RESID 32 DATA SEQUENCE EPKFTKcRSP ERETFScHWT DEVHHXXXXX GPIQLFYTRR NTXEWTQEWK DATA SEQUENCE EcPDYVSAGE NScYFNSSFT SIWIPYcIKL TSNGGTVDEK cFSVDEIVQP DATA SEQUENCE DPPIALNWTL LNVSLTGIHA DIQVRWEAPR NADIQKGWMV LEYELQYKEV DATA SEQUENCE NETKWKMMDP ILTTSVPVYS LKVDKEYEVR VRSKQRNSGN YGEFSEVLYV DATA SEQUENCE TLP 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.591 176.600 -0.014 0.000 1.382 32 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 32 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 33 P HA 0.145 nan 4.420 nan 0.000 0.266 33 P C -0.493 176.765 177.300 -0.070 0.000 1.180 33 P CA 0.447 63.531 63.100 -0.026 0.000 0.765 33 P CB 0.530 32.182 31.700 -0.080 0.000 0.806 34 K N 2.437 122.825 120.400 -0.021 0.000 2.523 34 K HA 0.387 4.708 4.320 0.001 0.000 0.257 34 K C -1.242 175.398 176.600 0.066 0.000 0.932 34 K CA -0.717 55.565 56.287 -0.009 0.000 0.812 34 K CB 0.919 33.453 32.500 0.056 0.000 1.326 34 K HN 0.063 nan 8.250 nan 0.000 0.433 35 F N 2.147 122.210 119.950 0.187 0.000 2.456 35 F HA 0.071 4.599 4.527 0.001 0.000 0.358 35 F C 1.811 177.707 175.800 0.159 0.000 1.095 35 F CA 0.199 58.334 58.000 0.225 0.000 1.216 35 F CB 1.516 40.634 39.000 0.197 0.000 1.125 35 F HN 0.741 nan 8.300 nan 0.000 0.549 36 T N 0.087 114.876 114.554 0.393 0.000 2.967 36 T HA 0.180 4.531 4.350 0.001 0.000 0.238 36 T C 0.052 174.844 174.700 0.154 0.000 1.024 36 T CA 0.174 62.399 62.100 0.209 0.000 1.234 36 T CB -0.058 68.888 68.868 0.131 0.000 0.931 36 T HN 0.532 nan 8.240 nan 0.000 0.417 37 K N -0.637 119.854 120.400 0.152 0.000 2.527 37 K HA 0.671 4.991 4.320 0.001 0.000 0.260 37 K C -1.808 174.873 176.600 0.135 0.000 0.937 37 K CA -1.033 55.292 56.287 0.064 0.000 0.826 37 K CB 1.631 34.124 32.500 -0.013 0.000 1.359 37 K HN 0.289 nan 8.250 nan 0.000 0.434 38 c N 1.385 119.967 118.600 -0.029 0.000 2.454 38 c HA 0.728 5.299 4.570 0.001 0.000 0.336 38 c C -0.744 173.331 174.090 -0.025 0.000 1.189 38 c CA -0.557 55.758 56.329 -0.024 0.000 1.877 38 c CB 1.169 43.465 42.510 -0.356 0.000 2.348 38 c HN 0.955 nan 8.230 nan 0.000 0.508 39 R N 1.348 121.902 120.500 0.091 0.000 2.522 39 R HA 0.410 4.751 4.340 0.001 0.000 0.273 39 R C -1.483 174.887 176.300 0.117 0.000 1.133 39 R CA 0.065 56.200 56.100 0.057 0.000 0.969 39 R CB 1.721 32.058 30.300 0.062 0.000 1.235 39 R HN 0.761 nan 8.270 nan 0.000 0.433 40 S N 4.837 120.570 115.700 0.055 0.000 2.442 40 S HA 0.424 4.894 4.470 0.001 0.000 0.297 40 S C -1.609 173.028 174.600 0.061 0.000 1.131 40 S CA -1.813 56.440 58.200 0.088 0.000 1.092 40 S CB 1.450 64.661 63.200 0.019 0.000 0.998 40 S HN 0.590 nan 8.310 nan 0.000 0.478 41 P HA 0.045 nan 4.420 nan 0.000 0.222 41 P C 0.438 177.778 177.300 0.067 0.000 1.157 41 P CA 0.802 63.945 63.100 0.070 0.000 0.816 41 P CB 0.236 31.990 31.700 0.090 0.000 0.813 42 E N -0.577 119.678 120.200 0.092 0.000 2.846 42 E HA 0.107 4.457 4.350 0.001 0.000 0.211 42 E C 0.448 177.152 176.600 0.173 0.000 0.975 42 E CA -0.566 55.903 56.400 0.116 0.000 1.211 42 E CB -0.494 29.281 29.700 0.124 0.000 1.052 42 E HN -0.063 nan 8.360 nan 0.000 0.487 43 R N 0.309 120.884 120.500 0.125 0.000 3.770 43 R HA -0.222 4.119 4.340 0.001 0.000 0.305 43 R C 0.069 176.538 176.300 0.281 0.000 1.184 43 R CA 1.652 57.844 56.100 0.155 0.000 0.823 43 R CB -1.149 29.204 30.300 0.088 0.000 1.285 43 R HN 0.390 nan 8.270 nan 0.000 0.499 44 E N -2.012 118.287 120.200 0.165 0.000 2.717 44 E HA 0.053 4.404 4.350 0.001 0.000 0.204 44 E C 0.328 176.979 176.600 0.085 0.000 0.911 44 E CA 0.701 57.153 56.400 0.087 0.000 1.370 44 E CB 0.663 30.385 29.700 0.036 0.000 1.315 44 E HN 0.473 nan 8.360 nan 0.000 0.643 45 T N -0.924 113.700 114.554 0.116 0.000 2.938 45 T HA 0.671 5.022 4.350 0.001 0.000 0.285 45 T C -0.457 174.374 174.700 0.219 0.000 1.028 45 T CA -0.849 61.309 62.100 0.096 0.000 1.005 45 T CB 1.442 70.364 68.868 0.090 0.000 1.157 45 T HN 0.104 nan 8.240 nan 0.000 0.550 46 F N -1.803 118.088 119.950 -0.099 0.000 2.779 46 F HA 0.817 5.345 4.527 0.001 0.000 0.316 46 F C -1.386 174.444 175.800 0.049 0.000 1.164 46 F CA -0.984 57.008 58.000 -0.015 0.000 0.924 46 F CB 1.121 40.076 39.000 -0.075 0.000 1.348 46 F HN 0.979 nan 8.300 nan 0.000 0.467 47 S N -0.077 115.696 115.700 0.121 0.000 2.543 47 S HA 0.685 5.155 4.470 0.001 0.000 0.273 47 S C -1.652 172.922 174.600 -0.043 0.000 1.152 47 S CA -0.759 57.407 58.200 -0.057 0.000 0.910 47 S CB 0.714 63.902 63.200 -0.020 0.000 1.105 47 S HN 1.033 nan 8.310 nan 0.000 0.465 48 c N 2.721 121.274 118.600 -0.077 0.000 2.358 48 c HA 0.858 5.429 4.570 0.001 0.000 0.342 48 c C -0.398 173.654 174.090 -0.063 0.000 1.234 48 c CA -0.312 56.065 56.329 0.081 0.000 1.969 48 c CB -0.142 42.524 42.510 0.261 0.000 2.346 48 c HN 1.017 nan 8.230 nan 0.000 0.525 49 H N 0.275 119.473 119.070 0.214 0.000 2.717 49 H HA 0.656 5.212 4.556 0.001 0.000 0.366 49 H C -0.675 174.829 175.328 0.292 0.000 1.132 49 H CA -0.401 55.658 56.048 0.018 0.000 1.180 49 H CB 0.826 30.552 29.762 -0.061 0.000 1.678 49 H HN 0.880 nan 8.280 nan 0.000 0.537 50 W N 0.124 121.589 121.300 0.276 0.000 3.040 50 W HA 0.705 5.365 4.660 0.001 0.000 0.344 50 W C -0.876 175.685 176.519 0.070 0.000 1.201 50 W CA -1.306 56.116 57.345 0.128 0.000 1.119 50 W CB 0.241 29.648 29.460 -0.089 0.000 1.478 50 W HN 0.663 nan 8.180 nan 0.000 0.586 51 T N -0.781 113.939 114.554 0.276 0.000 2.928 51 T HA 0.334 4.684 4.350 0.001 0.000 0.284 51 T C -0.693 174.139 174.700 0.219 0.000 1.008 51 T CA -0.694 61.505 62.100 0.166 0.000 1.057 51 T CB 1.429 70.365 68.868 0.114 0.000 1.018 51 T HN 0.422 nan 8.240 nan 0.000 0.493 52 D N 1.762 122.240 120.400 0.130 0.000 2.313 52 D HA 0.260 4.901 4.640 0.001 0.000 0.239 52 D C 0.350 176.691 176.300 0.069 0.000 1.142 52 D CA -0.126 53.943 54.000 0.116 0.000 0.847 52 D CB 1.237 42.083 40.800 0.076 0.000 1.082 52 D HN 0.752 nan 8.370 nan 0.000 0.480 53 E N 1.075 121.307 120.200 0.054 0.000 2.862 53 E HA 0.053 4.403 4.350 0.001 0.000 0.204 53 E C 0.577 177.184 176.600 0.012 0.000 0.966 53 E CA -0.028 56.389 56.400 0.028 0.000 1.257 53 E CB 1.576 31.292 29.700 0.026 0.000 1.053 53 E HN 0.180 nan 8.360 nan 0.000 0.487 54 V N -1.146 118.774 119.914 0.009 0.000 3.251 54 V HA 0.294 4.415 4.120 0.001 0.000 0.239 54 V C -0.089 176.006 176.094 0.002 0.000 1.332 54 V CA 1.354 63.653 62.300 -0.002 0.000 1.224 54 V CB 1.072 32.886 31.823 -0.015 0.000 1.004 54 V HN 0.329 nan 8.190 nan 0.000 0.464 55 H N -2.451 116.624 119.070 0.009 0.000 2.961 55 H HA 0.945 5.501 4.556 0.001 0.000 0.371 55 H C -0.469 174.872 175.328 0.021 0.000 1.190 55 H CA 0.729 56.783 56.048 0.009 0.000 1.138 55 H CB 1.305 31.068 29.762 0.002 0.000 1.816 55 H HN 1.457 nan 8.280 nan 0.000 0.551 63 P HA 0.474 nan 4.420 nan 0.000 0.287 63 P C -0.299 176.959 177.300 -0.071 0.000 1.281 63 P CA -0.352 62.718 63.100 -0.050 0.000 0.781 63 P CB 0.964 32.635 31.700 -0.048 0.000 0.903 64 I N 3.645 124.157 120.570 -0.097 0.000 2.325 64 I HA 0.251 4.422 4.170 0.001 0.000 0.291 64 I C 0.621 176.597 176.117 -0.236 0.000 1.019 64 I CA 0.043 61.232 61.300 -0.185 0.000 1.302 64 I CB 0.461 38.350 38.000 -0.186 0.000 1.401 64 I HN 0.251 nan 8.210 nan 0.000 0.485 65 Q N 5.403 125.046 119.800 -0.261 0.000 2.484 65 Q HA 0.644 4.984 4.340 0.001 0.000 0.285 65 Q C -1.474 174.289 176.000 -0.396 0.000 1.097 65 Q CA -0.992 54.658 55.803 -0.254 0.000 0.802 65 Q CB 3.139 31.767 28.738 -0.184 0.000 1.444 65 Q HN 0.414 nan 8.270 nan 0.000 0.429 66 L N 1.641 122.607 121.223 -0.428 0.000 2.365 66 L HA 0.643 4.984 4.340 0.001 0.000 0.273 66 L C -1.868 174.696 176.870 -0.510 0.000 1.000 66 L CA -0.392 54.266 54.840 -0.304 0.000 0.819 66 L CB 1.250 43.250 42.059 -0.098 0.000 1.284 66 L HN 0.658 nan 8.230 nan 0.000 0.418 67 F N 4.559 124.654 119.950 0.241 0.000 2.565 67 F HA 0.546 5.074 4.527 0.001 0.000 0.313 67 F C -0.323 175.814 175.800 0.560 0.000 1.091 67 F CA -0.593 57.599 58.000 0.320 0.000 0.915 67 F CB 1.869 40.927 39.000 0.096 0.000 1.208 67 F HN 0.464 nan 8.300 nan 0.000 0.453 68 Y N -0.523 120.180 120.300 0.673 0.000 2.605 68 Y HA 0.870 5.421 4.550 0.001 0.000 0.343 68 Y C -0.978 175.122 175.900 0.334 0.000 1.036 68 Y CA -1.185 57.246 58.100 0.552 0.000 1.065 68 Y CB 2.162 40.934 38.460 0.520 0.000 1.288 68 Y HN 0.633 nan 8.280 nan 0.000 0.481 69 T N 2.625 117.269 114.554 0.150 0.000 2.942 69 T HA 0.537 4.888 4.350 0.001 0.000 0.327 69 T C -1.645 173.069 174.700 0.024 0.000 1.360 69 T CA -0.982 61.002 62.100 -0.193 0.000 1.055 69 T CB 1.039 69.443 68.868 -0.772 0.000 1.261 69 T HN 1.109 nan 8.240 nan 0.000 0.485 70 R N 0.609 121.064 120.500 -0.075 0.000 2.912 70 R HA 0.871 5.212 4.340 0.001 0.000 0.262 70 R C -0.264 175.793 176.300 -0.405 0.000 1.057 70 R CA -1.016 54.861 56.100 -0.370 0.000 0.981 70 R CB 0.886 30.723 30.300 -0.772 0.000 1.201 70 R HN 0.575 nan 8.270 nan 0.000 0.484 71 R N 0.913 120.914 120.500 -0.832 0.000 3.585 71 R HA 0.175 4.516 4.340 0.001 0.000 0.324 71 R C -0.482 175.528 176.300 -0.483 0.000 1.372 71 R CA -0.134 55.409 56.100 -0.929 0.000 1.291 71 R CB -1.102 28.304 30.300 -1.491 0.000 1.470 71 R HN 0.794 nan 8.270 nan 0.000 0.633 72 N N 0.516 119.028 118.700 -0.314 0.000 2.617 72 N HA 0.601 5.342 4.740 0.001 0.000 0.263 72 N C -0.449 174.989 175.510 -0.120 0.000 1.074 72 N CA 0.721 53.659 53.050 -0.187 0.000 0.841 72 N CB 1.535 39.929 38.487 -0.154 0.000 1.221 72 N HN 0.657 nan 8.380 nan 0.000 0.529 76 W N 0.397 121.574 121.300 -0.205 0.000 2.338 76 W HA -0.389 4.272 4.660 0.001 0.000 0.294 76 W C 0.910 177.186 176.519 -0.406 0.000 1.426 76 W CA 2.321 59.504 57.345 -0.270 0.000 1.387 76 W CB -1.259 28.086 29.460 -0.193 0.000 0.897 76 W HN 0.915 nan 8.180 nan 0.000 0.509 77 T N 2.059 116.028 114.554 -0.974 0.000 3.584 77 T HA 0.256 4.606 4.350 0.001 0.000 0.252 77 T C 0.508 174.783 174.700 -0.709 0.000 1.103 77 T CA 1.528 62.894 62.100 -1.223 0.000 0.977 77 T CB -0.667 67.432 68.868 -1.281 0.000 1.044 77 T HN 0.543 nan 8.240 nan 0.000 0.589 78 Q N -0.271 119.260 119.800 -0.448 0.000 3.214 78 Q HA 0.574 4.915 4.340 0.001 0.000 0.277 78 Q C -0.177 175.763 176.000 -0.101 0.000 0.737 78 Q CA -0.024 55.699 55.803 -0.133 0.000 0.971 78 Q CB -0.585 28.118 28.738 -0.058 0.000 1.528 78 Q HN 0.586 nan 8.270 nan 0.000 0.375 79 E N -0.048 120.045 120.200 -0.179 0.000 3.887 79 E HA 0.320 4.671 4.350 0.001 0.000 0.210 79 E C -0.798 175.721 176.600 -0.135 0.000 1.087 79 E CA -0.624 55.715 56.400 -0.102 0.000 1.464 79 E CB -0.875 28.763 29.700 -0.104 0.000 1.200 79 E HN 0.621 nan 8.360 nan 0.000 0.387 80 W N 1.790 123.040 121.300 -0.083 0.000 2.251 80 W HA 0.428 5.089 4.660 0.001 0.000 0.327 80 W C 0.438 176.924 176.519 -0.054 0.000 1.361 80 W CA 0.121 57.418 57.345 -0.079 0.000 1.234 80 W CB 0.776 30.188 29.460 -0.079 0.000 1.212 80 W HN 0.249 nan 8.180 nan 0.000 0.557 81 K N 2.737 123.221 120.400 0.140 0.000 2.422 81 K HA 0.242 4.563 4.320 0.001 0.000 0.251 81 K C -0.366 176.391 176.600 0.263 0.000 0.933 81 K CA -0.965 55.364 56.287 0.071 0.000 0.798 81 K CB 2.994 35.346 32.500 -0.246 0.000 1.238 81 K HN 0.392 nan 8.250 nan 0.000 0.428 82 E N 0.912 121.315 120.200 0.339 0.000 2.392 82 E HA 0.014 4.364 4.350 0.001 0.000 0.256 82 E C -0.478 176.173 176.600 0.086 0.000 1.145 82 E CA -0.494 55.973 56.400 0.112 0.000 0.929 82 E CB 0.883 30.612 29.700 0.048 0.000 0.998 82 E HN 0.607 nan 8.360 nan 0.000 0.442 83 c N 6.127 124.608 118.600 -0.198 0.000 2.409 83 c HA 0.038 4.609 4.570 0.001 0.000 0.399 83 c C -0.877 172.874 174.090 -0.565 0.000 1.505 83 c CA -1.140 54.870 56.329 -0.532 0.000 1.435 83 c CB -0.291 41.568 42.510 -1.085 0.000 2.462 83 c HN 0.634 nan 8.230 nan 0.000 0.619 84 P HA -0.059 nan 4.420 nan 0.000 0.221 84 P C 0.127 177.180 177.300 -0.411 0.000 1.145 84 P CA 1.584 64.338 63.100 -0.576 0.000 0.795 84 P CB 0.122 31.142 31.700 -1.133 0.000 0.775 85 D N -1.857 118.246 120.400 -0.495 0.000 2.668 85 D HA 0.087 4.728 4.640 0.001 0.000 0.247 85 D C 0.244 176.420 176.300 -0.207 0.000 1.268 85 D CA -0.641 53.212 54.000 -0.245 0.000 0.842 85 D CB -0.200 40.529 40.800 -0.119 0.000 1.399 85 D HN -0.193 nan 8.370 nan 0.000 0.530 86 Y N 0.315 120.561 120.300 -0.091 0.000 2.421 86 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 86 Y C 2.346 178.208 175.900 -0.064 0.000 1.136 86 Y CA 1.300 59.368 58.100 -0.053 0.000 1.255 86 Y CB -0.034 38.420 38.460 -0.010 0.000 0.991 86 Y HN 0.350 nan 8.280 nan 0.000 0.552 87 V N -4.431 115.533 119.914 0.083 0.000 2.331 87 V HA -0.116 4.005 4.120 0.001 0.000 0.242 87 V C 2.168 178.228 176.094 -0.057 0.000 1.034 87 V CA 1.531 63.838 62.300 0.011 0.000 1.027 87 V CB -1.148 30.677 31.823 0.002 0.000 0.667 87 V HN 0.157 nan 8.190 nan 0.000 0.457 88 S N 1.592 117.237 115.700 -0.092 0.000 2.372 88 S HA -0.135 4.336 4.470 0.001 0.000 0.227 88 S C 1.780 176.204 174.600 -0.293 0.000 1.044 88 S CA 2.035 60.112 58.200 -0.205 0.000 1.050 88 S CB -0.747 62.284 63.200 -0.282 0.000 0.901 88 S HN 0.978 nan 8.310 nan 0.000 0.447 89 A N 0.868 123.524 122.820 -0.274 0.000 2.503 89 A HA 0.556 4.877 4.320 0.001 0.000 0.263 89 A C 1.052 178.554 177.584 -0.137 0.000 1.360 89 A CA 0.470 52.365 52.037 -0.236 0.000 0.969 89 A CB -1.266 17.628 19.000 -0.176 0.000 1.000 89 A HN 0.842 nan 8.150 nan 0.000 0.530 90 G N 0.303 109.034 108.800 -0.115 0.000 2.632 90 G HA2 -0.150 3.810 3.960 0.001 0.000 0.224 90 G HA3 -0.150 3.810 3.960 0.001 0.000 0.224 90 G C -0.281 174.566 174.900 -0.088 0.000 1.341 90 G CA -0.145 44.906 45.100 -0.081 0.000 0.880 90 G HN 1.187 nan 8.290 nan 0.000 0.566 91 E N -0.218 119.931 120.200 -0.085 0.000 2.319 91 E HA 0.607 4.957 4.350 0.001 0.000 0.268 91 E C 0.457 176.928 176.600 -0.215 0.000 1.050 91 E CA -0.227 56.110 56.400 -0.104 0.000 0.878 91 E CB 0.635 30.295 29.700 -0.067 0.000 1.066 91 E HN 0.764 nan 8.360 nan 0.000 0.406 92 N N -0.238 118.280 118.700 -0.304 0.000 2.735 92 N HA -0.205 4.535 4.740 0.001 0.000 0.248 92 N C -1.533 173.071 175.510 -1.510 0.000 1.083 92 N CA 1.450 54.022 53.050 -0.797 0.000 0.703 92 N CB -1.292 36.850 38.487 -0.574 0.000 1.005 92 N HN 0.681 nan 8.380 nan 0.000 0.550 93 S N -2.149 112.949 115.700 -1.004 0.000 2.599 93 S HA 0.782 5.252 4.470 0.001 0.000 0.287 93 S C -0.402 173.979 174.600 -0.365 0.000 1.105 93 S CA -0.668 57.045 58.200 -0.811 0.000 0.899 93 S CB 2.804 65.719 63.200 -0.474 0.000 1.100 93 S HN 0.386 nan 8.310 nan 0.000 0.482 94 c N 2.317 120.793 118.600 -0.206 0.000 2.563 94 c HA 0.821 5.391 4.570 0.001 0.000 0.314 94 c C -1.672 172.180 174.090 -0.398 0.000 1.199 94 c CA -0.513 55.658 56.329 -0.263 0.000 1.564 94 c CB 0.575 42.987 42.510 -0.164 0.000 2.173 94 c HN 0.958 nan 8.230 nan 0.000 0.485 95 Y N 5.166 125.056 120.300 -0.684 0.000 2.327 95 Y HA 0.652 5.203 4.550 0.001 0.000 0.325 95 Y C -1.293 174.165 175.900 -0.737 0.000 0.999 95 Y CA -0.975 56.775 58.100 -0.583 0.000 1.195 95 Y CB 0.475 38.734 38.460 -0.334 0.000 1.132 95 Y HN 0.658 nan 8.280 nan 0.000 0.455 96 F N 5.737 125.049 119.950 -1.063 0.000 2.420 96 F HA 0.317 4.844 4.527 0.001 0.000 0.352 96 F C 0.493 175.755 175.800 -0.897 0.000 1.108 96 F CA -0.439 57.043 58.000 -0.864 0.000 1.162 96 F CB 0.670 39.103 39.000 -0.945 0.000 1.118 96 F HN 0.628 nan 8.300 nan 0.000 0.510 97 N N -0.244 118.283 118.700 -0.289 0.000 2.514 97 N HA 0.242 4.982 4.740 0.001 0.000 0.299 97 N C 0.721 176.224 175.510 -0.011 0.000 1.292 97 N CA -0.487 52.425 53.050 -0.229 0.000 0.963 97 N CB -0.041 38.483 38.487 0.063 0.000 1.124 97 N HN 0.336 nan 8.380 nan 0.000 0.580 98 S N -1.164 114.543 115.700 0.011 0.000 2.419 98 S HA -0.117 4.353 4.470 0.001 0.000 0.235 98 S C 1.351 175.924 174.600 -0.044 0.000 1.019 98 S CA 1.128 59.324 58.200 -0.007 0.000 0.982 98 S CB -0.519 62.675 63.200 -0.010 0.000 0.789 98 S HN 0.559 nan 8.310 nan 0.000 0.490 99 S N 0.222 115.863 115.700 -0.097 0.000 2.517 99 S HA 0.285 4.755 4.470 0.001 0.000 0.214 99 S C 0.625 174.989 174.600 -0.394 0.000 0.991 99 S CA 0.013 58.060 58.200 -0.256 0.000 0.906 99 S CB -0.067 62.919 63.200 -0.356 0.000 0.789 99 S HN 0.496 nan 8.310 nan 0.000 0.513 100 F N 2.042 122.031 119.950 0.065 0.000 2.641 100 F HA 0.295 4.823 4.527 0.001 0.000 0.302 100 F C 0.668 176.595 175.800 0.211 0.000 1.098 100 F CA 0.023 58.110 58.000 0.145 0.000 1.318 100 F CB 0.191 39.292 39.000 0.170 0.000 1.035 100 F HN -0.096 nan 8.300 nan 0.000 0.551 101 T N -0.461 114.251 114.554 0.264 0.000 2.829 101 T HA 0.592 4.943 4.350 0.001 0.000 0.280 101 T C -0.285 174.507 174.700 0.154 0.000 0.999 101 T CA -0.577 61.676 62.100 0.256 0.000 0.983 101 T CB 1.792 70.779 68.868 0.198 0.000 0.968 101 T HN -0.154 nan 8.240 nan 0.000 0.446 102 S N 2.055 117.865 115.700 0.183 0.000 2.548 102 S HA 0.618 5.088 4.470 0.001 0.000 0.276 102 S C -0.194 174.404 174.600 -0.004 0.000 1.129 102 S CA -0.870 57.378 58.200 0.081 0.000 0.931 102 S CB 0.810 64.062 63.200 0.086 0.000 1.068 102 S HN 0.722 nan 8.310 nan 0.000 0.480 103 I N -0.739 119.739 120.570 -0.153 0.000 2.783 103 I HA 0.535 4.706 4.170 0.001 0.000 0.312 103 I C 0.052 176.003 176.117 -0.276 0.000 0.988 103 I CA -0.603 60.462 61.300 -0.392 0.000 1.182 103 I CB 0.429 37.947 38.000 -0.804 0.000 1.368 103 I HN 0.879 nan 8.210 nan 0.000 0.511 104 W N 1.393 122.685 121.300 -0.013 0.000 2.869 104 W HA -0.207 4.453 4.660 0.001 0.000 0.285 104 W C -0.708 175.768 176.519 -0.073 0.000 1.098 104 W CA -0.267 57.053 57.345 -0.042 0.000 0.571 104 W CB -1.864 27.577 29.460 -0.031 0.000 2.131 104 W HN 0.381 nan 8.180 nan 0.000 1.367 105 I N 1.966 122.554 120.570 0.030 0.000 2.433 105 I HA 0.386 4.557 4.170 0.001 0.000 0.292 105 I C -1.522 174.502 176.117 -0.154 0.000 1.001 105 I CA -2.486 58.758 61.300 -0.094 0.000 1.119 105 I CB 1.516 39.441 38.000 -0.127 0.000 1.289 105 I HN -0.359 nan 8.210 nan 0.000 0.438 106 P HA 0.147 nan 4.420 nan 0.000 0.276 106 P C -1.411 175.712 177.300 -0.295 0.000 1.243 106 P CA -0.017 62.944 63.100 -0.230 0.000 0.768 106 P CB 0.254 31.846 31.700 -0.181 0.000 0.856 107 Y N 1.542 121.555 120.300 -0.479 0.000 2.387 107 Y HA 0.356 4.907 4.550 0.001 0.000 0.336 107 Y C 0.589 176.311 175.900 -0.297 0.000 1.067 107 Y CA -0.237 57.602 58.100 -0.435 0.000 1.114 107 Y CB 1.384 39.348 38.460 -0.826 0.000 1.208 107 Y HN 0.372 nan 8.280 nan 0.000 0.458 108 c N 4.649 123.359 118.600 0.183 0.000 2.455 108 c HA 0.671 5.241 4.570 0.001 0.000 0.320 108 c C -0.725 173.622 174.090 0.429 0.000 1.226 108 c CA -0.889 55.601 56.329 0.269 0.000 1.569 108 c CB 0.559 43.212 42.510 0.239 0.000 2.200 108 c HN 0.506 nan 8.230 nan 0.000 0.491 109 I N 2.788 123.632 120.570 0.456 0.000 2.608 109 I HA 0.580 4.751 4.170 0.001 0.000 0.295 109 I C -0.282 176.129 176.117 0.491 0.000 1.049 109 I CA -0.442 61.164 61.300 0.510 0.000 1.063 109 I CB 1.907 40.160 38.000 0.421 0.000 1.248 109 I HN 0.662 nan 8.210 nan 0.000 0.424 110 K N 4.829 125.536 120.400 0.513 0.000 2.501 110 K HA 0.556 4.877 4.320 0.001 0.000 0.252 110 K C -2.062 174.735 176.600 0.328 0.000 0.934 110 K CA -0.629 55.878 56.287 0.366 0.000 0.797 110 K CB 2.659 35.237 32.500 0.130 0.000 1.270 110 K HN 0.368 nan 8.250 nan 0.000 0.431 111 L N 2.980 124.297 121.223 0.155 0.000 2.317 111 L HA 0.549 4.889 4.340 0.001 0.000 0.281 111 L C -0.940 175.851 176.870 -0.132 0.000 1.024 111 L CA 0.119 54.856 54.840 -0.172 0.000 0.810 111 L CB 1.770 43.432 42.059 -0.660 0.000 1.240 111 L HN 0.764 nan 8.230 nan 0.000 0.427 112 T N 0.371 114.852 114.554 -0.121 0.000 2.841 112 T HA 0.548 4.899 4.350 0.001 0.000 0.285 112 T C -0.466 174.179 174.700 -0.093 0.000 0.991 112 T CA -0.630 61.442 62.100 -0.048 0.000 0.966 112 T CB 1.281 70.220 68.868 0.118 0.000 0.962 112 T HN 0.548 nan 8.240 nan 0.000 0.438 113 S N 3.282 118.928 115.700 -0.090 0.000 2.474 113 S HA 0.388 4.859 4.470 0.001 0.000 0.321 113 S C 0.476 175.046 174.600 -0.049 0.000 1.080 113 S CA -0.510 57.643 58.200 -0.079 0.000 1.106 113 S CB -0.385 62.767 63.200 -0.080 0.000 0.984 113 S HN 1.026 nan 8.310 nan 0.000 0.464 114 N N 3.566 122.244 118.700 -0.037 0.000 2.707 114 N HA -0.234 4.506 4.740 0.001 0.000 0.253 114 N C 0.859 176.353 175.510 -0.026 0.000 0.998 114 N CA 1.355 54.390 53.050 -0.026 0.000 0.751 114 N CB -1.093 37.378 38.487 -0.027 0.000 0.920 114 N HN 1.231 nan 8.380 nan 0.000 0.539 115 G N -2.697 106.092 108.800 -0.018 0.000 2.253 115 G HA2 -0.215 3.746 3.960 0.001 0.000 0.251 115 G HA3 -0.215 3.746 3.960 0.001 0.000 0.251 115 G C 0.524 175.384 174.900 -0.066 0.000 0.998 115 G CA 0.294 45.372 45.100 -0.037 0.000 0.621 115 G HN 0.877 nan 8.290 nan 0.000 0.524 116 G N -0.453 108.311 108.800 -0.059 0.000 2.537 116 G HA2 0.558 4.518 3.960 0.001 0.000 0.273 116 G HA3 0.558 4.518 3.960 0.001 0.000 0.273 116 G C -0.134 174.722 174.900 -0.073 0.000 1.189 116 G CA 0.699 45.758 45.100 -0.068 0.000 0.881 116 G HN 0.513 nan 8.290 nan 0.000 0.535 117 T N -0.116 114.392 114.554 -0.076 0.000 2.829 117 T HA 0.391 4.742 4.350 0.001 0.000 0.282 117 T C 1.352 176.021 174.700 -0.051 0.000 0.990 117 T CA -0.112 61.947 62.100 -0.068 0.000 1.028 117 T CB 1.660 70.483 68.868 -0.075 0.000 0.951 117 T HN 0.627 nan 8.240 nan 0.000 0.460 118 V N -1.133 118.747 119.914 -0.056 0.000 3.219 118 V HA 0.478 4.598 4.120 0.001 0.000 0.240 118 V C 0.096 176.185 176.094 -0.008 0.000 1.222 118 V CA 0.146 62.418 62.300 -0.046 0.000 1.181 118 V CB 0.327 32.099 31.823 -0.084 0.000 0.941 118 V HN 0.599 nan 8.190 nan 0.000 0.471 119 D N 0.254 120.656 120.400 0.003 0.000 2.934 119 D HA 0.484 5.124 4.640 0.001 0.000 0.230 119 D C -1.264 175.193 176.300 0.261 0.000 1.204 119 D CA -0.179 53.907 54.000 0.143 0.000 0.873 119 D CB 3.091 44.015 40.800 0.207 0.000 1.645 119 D HN 0.464 nan 8.370 nan 0.000 0.502 120 E N 1.561 121.910 120.200 0.249 0.000 2.232 120 E HA 0.612 4.962 4.350 0.001 0.000 0.264 120 E C -1.116 175.657 176.600 0.287 0.000 0.973 120 E CA -0.742 55.819 56.400 0.268 0.000 0.849 120 E CB 1.713 31.519 29.700 0.176 0.000 1.198 120 E HN 0.211 nan 8.360 nan 0.000 0.407 121 K N 1.625 122.187 120.400 0.270 0.000 2.582 121 K HA 0.308 4.629 4.320 0.001 0.000 0.259 121 K C -2.108 174.677 176.600 0.309 0.000 0.973 121 K CA -0.446 55.977 56.287 0.226 0.000 0.880 121 K CB 0.877 33.423 32.500 0.076 0.000 1.310 121 K HN 0.533 nan 8.250 nan 0.000 0.443 122 c N 4.180 122.952 118.600 0.286 0.000 2.507 122 c HA 0.887 5.458 4.570 0.001 0.000 0.319 122 c C -0.870 173.406 174.090 0.310 0.000 1.208 122 c CA -0.710 55.777 56.329 0.263 0.000 1.619 122 c CB -0.173 42.449 42.510 0.187 0.000 2.230 122 c HN 0.816 nan 8.230 nan 0.000 0.492 123 F N -0.156 119.837 119.950 0.072 0.000 3.052 123 F HA 0.819 5.346 4.527 0.001 0.000 0.323 123 F C -0.592 175.206 175.800 -0.003 0.000 1.178 123 F CA -0.900 57.104 58.000 0.007 0.000 0.892 123 F CB 0.624 39.591 39.000 -0.056 0.000 1.416 123 F HN 0.497 nan 8.300 nan 0.000 0.488 124 S N -0.537 115.178 115.700 0.024 0.000 2.548 124 S HA 0.582 5.052 4.470 0.001 0.000 0.286 124 S C -0.183 174.395 174.600 -0.037 0.000 1.098 124 S CA -0.465 57.676 58.200 -0.098 0.000 0.930 124 S CB 1.572 64.745 63.200 -0.045 0.000 1.070 124 S HN 0.714 nan 8.310 nan 0.000 0.480 125 V N 1.736 121.513 119.914 -0.228 0.000 2.515 125 V HA -0.165 3.955 4.120 0.001 0.000 0.250 125 V C 2.414 178.372 176.094 -0.226 0.000 1.058 125 V CA 2.229 64.338 62.300 -0.318 0.000 1.064 125 V CB -0.933 30.584 31.823 -0.510 0.000 0.675 125 V HN 1.048 nan 8.190 nan 0.000 0.461 126 D N 0.283 120.537 120.400 -0.244 0.000 2.263 126 D HA -0.248 4.392 4.640 0.001 0.000 0.208 126 D C 1.596 177.825 176.300 -0.119 0.000 0.971 126 D CA 1.189 55.047 54.000 -0.237 0.000 0.867 126 D CB -0.175 40.441 40.800 -0.306 0.000 0.929 126 D HN 0.560 nan 8.370 nan 0.000 0.492 127 E N -0.638 119.521 120.200 -0.069 0.000 2.442 127 E HA 0.039 4.390 4.350 0.001 0.000 0.195 127 E C 1.039 177.608 176.600 -0.053 0.000 1.030 127 E CA -0.118 56.262 56.400 -0.033 0.000 0.869 127 E CB 0.341 30.053 29.700 0.020 0.000 0.857 127 E HN 0.166 nan 8.360 nan 0.000 0.505 128 I N 0.769 121.290 120.570 -0.082 0.000 3.927 128 I HA 0.025 4.195 4.170 0.001 0.000 0.332 128 I C -0.338 175.721 176.117 -0.097 0.000 1.485 128 I CA -0.230 61.004 61.300 -0.110 0.000 1.131 128 I CB 0.636 38.526 38.000 -0.182 0.000 1.092 128 I HN -0.283 nan 8.210 nan 0.000 0.410 129 V N 2.275 122.132 119.914 -0.095 0.000 2.585 129 V HA 0.189 4.309 4.120 0.001 0.000 0.296 129 V C 0.345 176.393 176.094 -0.077 0.000 1.035 129 V CA -0.049 62.203 62.300 -0.081 0.000 1.084 129 V CB 0.675 32.439 31.823 -0.099 0.000 0.953 129 V HN 0.397 nan 8.190 nan 0.000 0.483 130 Q N 5.202 124.971 119.800 -0.053 0.000 3.660 130 Q HA 0.306 4.647 4.340 0.001 0.000 0.194 130 Q C -2.830 173.153 176.000 -0.028 0.000 0.872 130 Q CA -1.320 54.452 55.803 -0.052 0.000 0.756 130 Q CB 2.390 31.100 28.738 -0.047 0.000 1.443 130 Q HN 0.541 nan 8.270 nan 0.000 0.460 131 P HA 0.081 nan 4.420 nan 0.000 0.272 131 P C -0.395 176.910 177.300 0.009 0.000 1.254 131 P CA -0.169 62.932 63.100 0.000 0.000 0.795 131 P CB 0.708 32.405 31.700 -0.004 0.000 1.022 132 D N 0.235 120.654 120.400 0.031 0.000 2.377 132 D HA 0.183 4.823 4.640 0.001 0.000 0.245 132 D C -1.975 174.342 176.300 0.028 0.000 1.196 132 D CA -1.209 52.808 54.000 0.028 0.000 0.962 132 D CB -0.541 40.285 40.800 0.043 0.000 1.127 132 D HN 0.264 nan 8.370 nan 0.000 0.471 133 P HA 0.246 nan 4.420 nan 0.000 0.275 133 P C -2.693 174.621 177.300 0.023 0.000 1.228 133 P CA -1.271 61.828 63.100 -0.003 0.000 0.786 133 P CB 0.246 31.937 31.700 -0.016 0.000 0.927 134 P HA 0.240 nan 4.420 nan 0.000 0.272 134 P C -0.095 177.215 177.300 0.017 0.000 1.223 134 P CA 0.100 63.202 63.100 0.003 0.000 0.784 134 P CB 0.367 31.932 31.700 -0.225 0.000 0.923 135 I N 1.036 121.651 120.570 0.075 0.000 3.237 135 I HA 0.614 4.785 4.170 0.001 0.000 0.308 135 I C -0.077 176.100 176.117 0.100 0.000 1.093 135 I CA -1.181 60.161 61.300 0.071 0.000 1.001 135 I CB 0.808 38.846 38.000 0.063 0.000 1.245 135 I HN 0.555 nan 8.210 nan 0.000 0.485 136 A N 3.527 126.396 122.820 0.081 0.000 2.822 136 A HA -0.136 4.185 4.320 0.001 0.000 0.287 136 A C -0.025 177.630 177.584 0.119 0.000 1.479 136 A CA 0.191 52.279 52.037 0.085 0.000 0.779 136 A CB -2.475 16.567 19.000 0.070 0.000 1.022 136 A HN 0.452 nan 8.150 nan 0.000 0.532 137 L N 0.814 122.114 121.223 0.127 0.000 2.654 137 L HA 0.147 4.487 4.340 0.001 0.000 0.271 137 L C 0.800 177.771 176.870 0.167 0.000 1.169 137 L CA 1.831 56.770 54.840 0.166 0.000 0.947 137 L CB -1.050 41.069 42.059 0.099 0.000 1.232 137 L HN 0.916 nan 8.230 nan 0.000 0.486 138 N N 4.231 123.043 118.700 0.187 0.000 2.629 138 N HA 0.734 5.474 4.740 0.001 0.000 0.279 138 N C -0.957 174.714 175.510 0.267 0.000 1.344 138 N CA -0.930 52.227 53.050 0.179 0.000 0.789 138 N CB 2.012 40.537 38.487 0.064 0.000 1.508 138 N HN 0.460 nan 8.380 nan 0.000 0.516 139 W N -1.157 120.160 121.300 0.028 0.000 3.038 139 W HA 0.747 5.407 4.660 0.001 0.000 0.347 139 W C -1.962 174.559 176.519 0.004 0.000 1.219 139 W CA -0.849 56.505 57.345 0.014 0.000 1.142 139 W CB 1.030 30.501 29.460 0.019 0.000 1.484 139 W HN 0.506 nan 8.180 nan 0.000 0.586 140 T N 2.012 116.672 114.554 0.177 0.000 2.982 140 T HA 0.325 4.675 4.350 0.001 0.000 0.321 140 T C -1.121 173.705 174.700 0.208 0.000 1.229 140 T CA -0.640 61.428 62.100 -0.053 0.000 1.044 140 T CB 2.348 71.182 68.868 -0.057 0.000 1.184 140 T HN 0.432 nan 8.240 nan 0.000 0.477 141 L N 3.440 124.728 121.223 0.108 0.000 2.416 141 L HA 0.396 4.736 4.340 0.001 0.000 0.272 141 L C 0.458 177.400 176.870 0.120 0.000 1.161 141 L CA 0.480 55.450 54.840 0.215 0.000 0.845 141 L CB 0.179 42.328 42.059 0.150 0.000 1.119 141 L HN 0.742 nan 8.230 nan 0.000 0.464 142 L N 3.119 124.416 121.223 0.123 0.000 2.526 142 L HA 0.331 4.671 4.340 0.001 0.000 0.210 142 L C 0.197 177.115 176.870 0.079 0.000 1.048 142 L CA 0.018 54.911 54.840 0.089 0.000 0.852 142 L CB 0.250 42.369 42.059 0.100 0.000 1.128 142 L HN 0.634 nan 8.230 nan 0.000 0.482 143 N N -0.793 117.961 118.700 0.090 0.000 2.405 143 N HA 0.417 5.158 4.740 0.001 0.000 0.274 143 N C -1.574 173.983 175.510 0.077 0.000 1.170 143 N CA -0.161 52.932 53.050 0.073 0.000 0.848 143 N CB 3.605 42.131 38.487 0.065 0.000 1.629 143 N HN -0.313 nan 8.380 nan 0.000 0.481 144 V N 0.641 120.593 119.914 0.064 0.000 2.638 144 V HA 0.362 4.482 4.120 0.001 0.000 0.306 144 V C 0.359 176.486 176.094 0.055 0.000 1.052 144 V CA -0.811 61.529 62.300 0.067 0.000 0.885 144 V CB 1.663 33.523 31.823 0.062 0.000 0.999 144 V HN 0.689 nan 8.190 nan 0.000 0.424 145 S N 2.801 118.542 115.700 0.067 0.000 2.564 145 S HA 0.287 4.758 4.470 0.001 0.000 0.278 145 S C 0.840 175.466 174.600 0.043 0.000 1.333 145 S CA -0.436 57.801 58.200 0.063 0.000 1.048 145 S CB 0.636 63.896 63.200 0.101 0.000 0.900 145 S HN 0.584 nan 8.310 nan 0.000 0.505 146 L N 4.542 125.785 121.223 0.033 0.000 2.549 146 L HA 0.020 4.360 4.340 0.001 0.000 0.229 146 L C 2.610 179.491 176.870 0.018 0.000 1.158 146 L CA 1.706 56.560 54.840 0.023 0.000 0.842 146 L CB -1.003 41.067 42.059 0.019 0.000 0.952 146 L HN 0.975 nan 8.230 nan 0.000 0.452 147 T N -4.994 109.572 114.554 0.020 0.000 3.055 147 T HA 0.146 4.497 4.350 0.001 0.000 0.265 147 T C 1.676 176.368 174.700 -0.013 0.000 1.111 147 T CA 0.527 62.629 62.100 0.003 0.000 1.118 147 T CB -0.163 68.706 68.868 0.001 0.000 0.909 147 T HN 0.381 nan 8.240 nan 0.000 0.501 148 G N 1.348 110.145 108.800 -0.005 0.000 2.168 148 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 148 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 148 G C 0.723 175.597 174.900 -0.044 0.000 0.977 148 G CA 0.517 45.611 45.100 -0.010 0.000 0.659 148 G HN 0.620 nan 8.290 nan 0.000 0.533 149 I N -0.376 120.129 120.570 -0.109 0.000 2.867 149 I HA 0.213 4.384 4.170 0.001 0.000 0.265 149 I C 0.846 176.779 176.117 -0.308 0.000 1.162 149 I CA 0.327 61.479 61.300 -0.246 0.000 1.471 149 I CB -0.034 37.725 38.000 -0.402 0.000 1.123 149 I HN 0.138 nan 8.210 nan 0.000 0.440 150 H N 1.224 120.315 119.070 0.034 0.000 2.529 150 H HA 0.707 5.263 4.556 0.001 0.000 0.348 150 H C -0.628 174.719 175.328 0.032 0.000 1.079 150 H CA -0.716 55.352 56.048 0.034 0.000 1.198 150 H CB 1.966 31.744 29.762 0.026 0.000 1.521 150 H HN 0.098 nan 8.280 nan 0.000 0.514 151 A N 2.219 125.132 122.820 0.155 0.000 2.322 151 A HA 0.540 4.860 4.320 0.001 0.000 0.327 151 A C -0.795 176.836 177.584 0.078 0.000 1.134 151 A CA -0.740 51.359 52.037 0.103 0.000 0.831 151 A CB 1.090 20.141 19.000 0.086 0.000 1.288 151 A HN 0.608 nan 8.150 nan 0.000 0.472 152 D N 0.914 121.368 120.400 0.090 0.000 2.593 152 D HA 0.516 5.156 4.640 0.001 0.000 0.251 152 D C -0.356 175.992 176.300 0.080 0.000 1.140 152 D CA 0.144 54.207 54.000 0.105 0.000 0.855 152 D CB 1.461 42.389 40.800 0.213 0.000 1.267 152 D HN 0.619 nan 8.370 nan 0.000 0.532 153 I N -1.145 119.428 120.570 0.005 0.000 2.822 153 I HA 0.634 4.804 4.170 0.001 0.000 0.312 153 I C -0.472 175.653 176.117 0.014 0.000 1.011 153 I CA -1.054 60.292 61.300 0.078 0.000 1.105 153 I CB 1.853 39.904 38.000 0.084 0.000 1.291 153 I HN -0.020 nan 8.210 nan 0.000 0.474 154 Q N 3.157 123.008 119.800 0.085 0.000 2.372 154 Q HA 0.520 4.860 4.340 0.001 0.000 0.259 154 Q C -1.581 174.474 176.000 0.091 0.000 0.993 154 Q CA -0.562 55.261 55.803 0.032 0.000 0.854 154 Q CB 1.607 30.358 28.738 0.023 0.000 1.231 154 Q HN 0.665 nan 8.270 nan 0.000 0.462 155 V N 4.572 124.531 119.914 0.075 0.000 2.644 155 V HA 0.620 4.741 4.120 0.001 0.000 0.295 155 V C 0.185 176.322 176.094 0.073 0.000 1.053 155 V CA -0.507 61.890 62.300 0.162 0.000 0.987 155 V CB 1.596 33.547 31.823 0.214 0.000 1.006 155 V HN 0.818 nan 8.190 nan 0.000 0.472 156 R N 1.749 122.295 120.500 0.077 0.000 2.855 156 R HA 0.765 5.106 4.340 0.001 0.000 0.266 156 R C -1.772 174.550 176.300 0.037 0.000 1.034 156 R CA -0.679 55.315 56.100 -0.177 0.000 0.944 156 R CB 2.551 32.757 30.300 -0.157 0.000 1.219 156 R HN 0.855 nan 8.270 nan 0.000 0.474 157 W N -0.801 120.448 121.300 -0.086 0.000 3.161 157 W HA 0.423 5.083 4.660 0.000 0.000 0.314 157 W C -1.593 174.856 176.519 -0.117 0.000 1.245 157 W CA -0.883 56.398 57.345 -0.105 0.000 1.191 157 W CB 0.432 29.795 29.460 -0.162 0.000 1.392 157 W HN 0.345 nan 8.180 nan 0.000 0.568 158 E N 1.460 121.757 120.200 0.162 0.000 2.214 158 E HA 0.620 4.971 4.350 0.001 0.000 0.274 158 E C 0.206 176.926 176.600 0.201 0.000 0.977 158 E CA -0.958 55.505 56.400 0.105 0.000 0.827 158 E CB 1.824 31.569 29.700 0.074 0.000 1.130 158 E HN 0.625 nan 8.360 nan 0.000 0.394 159 A N 3.341 126.277 122.820 0.193 0.000 2.429 159 A HA 0.242 4.563 4.320 0.001 0.000 0.242 159 A C -2.170 175.524 177.584 0.185 0.000 1.088 159 A CA -0.979 51.217 52.037 0.266 0.000 0.784 159 A CB -0.471 18.703 19.000 0.291 0.000 1.038 159 A HN 0.366 nan 8.150 nan 0.000 0.501 160 P HA 0.025 nan 4.420 nan 0.000 0.265 160 P C 0.720 178.081 177.300 0.102 0.000 1.187 160 P CA 0.011 63.181 63.100 0.118 0.000 0.766 160 P CB 0.374 32.140 31.700 0.110 0.000 0.820 161 R N 3.035 123.582 120.500 0.079 0.000 2.189 161 R HA -0.143 4.198 4.340 0.001 0.000 0.223 161 R C 0.816 177.157 176.300 0.069 0.000 1.092 161 R CA 1.719 57.860 56.100 0.069 0.000 0.989 161 R CB -0.267 30.065 30.300 0.054 0.000 0.876 161 R HN 0.561 nan 8.270 nan 0.000 0.457 162 N N -0.657 118.087 118.700 0.074 0.000 2.280 162 N HA 0.064 4.804 4.740 0.001 0.000 0.192 162 N C -0.448 175.117 175.510 0.093 0.000 1.109 162 N CA 0.142 53.237 53.050 0.076 0.000 0.855 162 N CB 0.739 39.270 38.487 0.074 0.000 0.974 162 N HN 0.052 nan 8.380 nan 0.000 0.482 163 A N 0.626 123.506 122.820 0.100 0.000 2.279 163 A HA 0.259 4.579 4.320 0.001 0.000 0.306 163 A C -0.668 176.986 177.584 0.117 0.000 1.300 163 A CA -0.584 51.520 52.037 0.112 0.000 0.925 163 A CB -0.062 19.002 19.000 0.106 0.000 1.152 163 A HN 0.275 nan 8.150 nan 0.000 0.544 164 D N 3.256 123.740 120.400 0.140 0.000 2.498 164 D HA 0.170 4.810 4.640 0.001 0.000 0.229 164 D C 1.122 177.503 176.300 0.135 0.000 1.188 164 D CA 0.002 54.085 54.000 0.138 0.000 1.028 164 D CB -0.208 40.690 40.800 0.164 0.000 1.087 164 D HN 0.522 nan 8.370 nan 0.000 0.510 165 I N -0.264 120.370 120.570 0.106 0.000 2.703 165 I HA -0.041 4.130 4.170 0.001 0.000 0.259 165 I C 2.019 178.185 176.117 0.082 0.000 1.151 165 I CA -0.093 61.261 61.300 0.090 0.000 1.470 165 I CB -0.224 37.833 38.000 0.095 0.000 1.112 165 I HN 0.240 nan 8.210 nan 0.000 0.437 166 Q N 2.580 122.427 119.800 0.079 0.000 2.077 166 Q HA -0.191 4.150 4.340 0.001 0.000 0.206 166 Q C 1.332 177.373 176.000 0.068 0.000 0.989 166 Q CA 1.937 57.779 55.803 0.065 0.000 0.853 166 Q CB 0.019 28.792 28.738 0.058 0.000 0.907 166 Q HN 0.599 nan 8.270 nan 0.000 0.418 167 K N -1.471 118.981 120.400 0.085 0.000 2.498 167 K HA 0.220 4.541 4.320 0.001 0.000 0.207 167 K C 0.539 177.214 176.600 0.125 0.000 1.033 167 K CA 0.434 56.774 56.287 0.089 0.000 1.138 167 K CB 0.670 33.216 32.500 0.077 0.000 0.860 167 K HN 0.372 nan 8.250 nan 0.000 0.490 168 G N 0.657 109.532 108.800 0.125 0.000 2.179 168 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 168 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 168 G C 0.529 175.542 174.900 0.189 0.000 0.977 168 G CA 0.165 45.341 45.100 0.127 0.000 0.641 168 G HN 0.604 nan 8.290 nan 0.000 0.533 169 W N 0.449 121.764 121.300 0.026 0.000 2.678 169 W HA 0.487 5.148 4.660 0.001 0.000 0.256 169 W C 0.715 177.242 176.519 0.013 0.000 1.280 169 W CA 0.845 58.203 57.345 0.022 0.000 1.345 169 W CB 0.056 29.522 29.460 0.009 0.000 1.118 169 W HN 0.246 nan 8.180 nan 0.000 0.629 170 M N 0.199 119.818 119.600 0.032 0.000 2.593 170 M HA 0.300 4.781 4.480 0.001 0.000 0.290 170 M C -1.362 174.920 176.300 -0.030 0.000 1.244 170 M CA -0.642 54.617 55.300 -0.067 0.000 0.857 170 M CB 2.865 35.457 32.600 -0.013 0.000 1.738 170 M HN -0.426 nan 8.290 nan 0.000 0.461 171 V N 3.611 123.482 119.914 -0.071 0.000 2.524 171 V HA 0.563 4.683 4.120 0.001 0.000 0.297 171 V C -1.955 174.076 176.094 -0.105 0.000 1.035 171 V CA -0.598 61.666 62.300 -0.061 0.000 0.867 171 V CB 1.654 33.441 31.823 -0.060 0.000 1.004 171 V HN 0.656 nan 8.190 nan 0.000 0.426 172 L N 5.241 126.389 121.223 -0.124 0.000 2.344 172 L HA 0.719 5.059 4.340 0.001 0.000 0.272 172 L C -0.014 176.592 176.870 -0.441 0.000 1.035 172 L CA -0.006 54.670 54.840 -0.273 0.000 0.807 172 L CB 1.675 43.575 42.059 -0.265 0.000 1.237 172 L HN 0.897 nan 8.230 nan 0.000 0.442 173 E N 0.911 120.789 120.200 -0.537 0.000 2.272 173 E HA 0.491 4.841 4.350 0.001 0.000 0.269 173 E C -1.812 174.512 176.600 -0.459 0.000 0.877 173 E CA -0.532 55.623 56.400 -0.409 0.000 0.755 173 E CB 1.377 30.965 29.700 -0.187 0.000 1.192 173 E HN 0.365 nan 8.360 nan 0.000 0.422 174 Y N 1.355 121.768 120.300 0.188 0.000 2.528 174 Y HA 0.417 4.967 4.550 0.001 0.000 0.335 174 Y C -0.137 175.826 175.900 0.106 0.000 1.093 174 Y CA -0.973 57.212 58.100 0.141 0.000 1.134 174 Y CB 1.854 40.418 38.460 0.173 0.000 1.253 174 Y HN 0.555 nan 8.280 nan 0.000 0.478 175 E N 2.498 122.775 120.200 0.129 0.000 2.255 175 E HA 0.408 4.758 4.350 0.001 0.000 0.256 175 E C -2.001 174.562 176.600 -0.062 0.000 0.887 175 E CA -0.619 55.775 56.400 -0.011 0.000 0.782 175 E CB 1.263 30.786 29.700 -0.295 0.000 1.214 175 E HN 0.714 nan 8.360 nan 0.000 0.417 176 L N 3.687 124.901 121.223 -0.014 0.000 2.334 176 L HA 0.422 4.762 4.340 0.001 0.000 0.277 176 L C -0.859 176.045 176.870 0.058 0.000 1.075 176 L CA -0.134 54.690 54.840 -0.027 0.000 0.804 176 L CB 1.118 43.191 42.059 0.024 0.000 1.174 176 L HN 0.608 nan 8.230 nan 0.000 0.438 177 Q N 3.960 123.780 119.800 0.033 0.000 2.323 177 Q HA 0.405 4.746 4.340 0.001 0.000 0.271 177 Q C -1.892 174.290 176.000 0.303 0.000 1.048 177 Q CA -0.689 55.159 55.803 0.074 0.000 0.792 177 Q CB 2.526 31.125 28.738 -0.232 0.000 1.280 177 Q HN 0.614 nan 8.270 nan 0.000 0.441 178 Y N -0.051 120.407 120.300 0.264 0.000 2.553 178 Y HA 0.784 5.334 4.550 0.000 0.000 0.347 178 Y C -1.167 174.830 175.900 0.161 0.000 1.019 178 Y CA -1.135 57.109 58.100 0.240 0.000 1.032 178 Y CB 1.507 40.001 38.460 0.057 0.000 1.284 178 Y HN 0.564 nan 8.280 nan 0.000 0.466 179 K N 0.460 120.873 120.400 0.022 0.000 2.607 179 K HA 0.339 4.660 4.320 0.001 0.000 0.287 179 K C -1.733 174.854 176.600 -0.021 0.000 0.996 179 K CA -0.972 55.208 56.287 -0.177 0.000 0.876 179 K CB 2.187 34.278 32.500 -0.682 0.000 1.496 179 K HN 0.808 nan 8.250 nan 0.000 0.415 180 E N 1.307 121.457 120.200 -0.083 0.000 2.338 180 E HA 0.021 4.372 4.350 0.001 0.000 0.272 180 E C 0.407 176.813 176.600 -0.324 0.000 1.029 180 E CA -0.257 55.910 56.400 -0.388 0.000 0.872 180 E CB 1.626 31.090 29.700 -0.394 0.000 1.015 180 E HN 0.501 nan 8.360 nan 0.000 0.417 181 V N 4.677 124.418 119.914 -0.289 0.000 3.140 181 V HA -0.179 3.942 4.120 0.001 0.000 0.269 181 V C 0.354 176.338 176.094 -0.183 0.000 1.149 181 V CA 1.564 63.752 62.300 -0.187 0.000 1.162 181 V CB -0.537 31.224 31.823 -0.103 0.000 0.756 181 V HN 0.528 nan 8.190 nan 0.000 0.523 182 N N 0.257 118.837 118.700 -0.200 0.000 2.235 182 N HA 0.198 4.938 4.740 0.001 0.000 0.231 182 N C 0.052 175.470 175.510 -0.154 0.000 1.177 182 N CA -0.017 52.940 53.050 -0.155 0.000 0.874 182 N CB 0.886 39.293 38.487 -0.133 0.000 1.097 182 N HN 0.620 nan 8.380 nan 0.000 0.518 183 E N 0.139 120.219 120.200 -0.201 0.000 2.221 183 E HA 0.250 4.601 4.350 0.001 0.000 0.268 183 E C 0.638 177.097 176.600 -0.235 0.000 0.933 183 E CA -0.257 56.026 56.400 -0.194 0.000 0.809 183 E CB 1.476 31.053 29.700 -0.204 0.000 1.190 183 E HN 0.121 nan 8.360 nan 0.000 0.406 184 T N 0.712 115.159 114.554 -0.178 0.000 2.983 184 T HA 0.082 4.432 4.350 0.001 0.000 0.250 184 T C 0.831 175.425 174.700 -0.176 0.000 1.037 184 T CA 0.222 62.228 62.100 -0.157 0.000 1.142 184 T CB 0.056 68.876 68.868 -0.080 0.000 0.876 184 T HN 0.244 nan 8.240 nan 0.000 0.455 185 K N 0.450 120.762 120.400 -0.146 0.000 2.276 185 K HA 0.259 4.579 4.320 0.001 0.000 0.283 185 K C -1.411 175.083 176.600 -0.176 0.000 1.044 185 K CA -0.817 55.416 56.287 -0.090 0.000 0.944 185 K CB 0.443 32.912 32.500 -0.053 0.000 1.012 185 K HN 0.351 nan 8.250 nan 0.000 0.472 186 W N 3.815 125.045 121.300 -0.118 0.000 2.316 186 W HA 0.250 4.910 4.660 0.001 0.000 0.311 186 W C 0.065 176.454 176.519 -0.217 0.000 1.217 186 W CA -0.391 56.850 57.345 -0.173 0.000 1.199 186 W CB 0.948 30.306 29.460 -0.170 0.000 1.202 186 W HN 0.371 nan 8.180 nan 0.000 0.528 187 K N 3.691 124.002 120.400 -0.148 0.000 2.258 187 K HA 0.398 4.718 4.320 0.001 0.000 0.284 187 K C -0.289 176.218 176.600 -0.155 0.000 1.051 187 K CA -0.221 55.893 56.287 -0.290 0.000 0.923 187 K CB 0.625 32.657 32.500 -0.781 0.000 1.046 187 K HN 0.315 nan 8.250 nan 0.000 0.474 188 M N 3.003 122.582 119.600 -0.035 0.000 2.472 188 M HA 0.435 4.915 4.480 0.001 0.000 0.331 188 M C -0.415 175.926 176.300 0.068 0.000 1.170 188 M CA -0.366 54.949 55.300 0.024 0.000 1.009 188 M CB 1.811 34.423 32.600 0.020 0.000 1.672 188 M HN 0.339 nan 8.290 nan 0.000 0.453 189 M N 1.314 120.969 119.600 0.092 0.000 2.311 189 M HA 0.257 4.738 4.480 0.001 0.000 0.325 189 M C -0.998 175.362 176.300 0.098 0.000 1.061 189 M CA -0.769 54.600 55.300 0.115 0.000 0.957 189 M CB 1.905 34.597 32.600 0.153 0.000 1.646 189 M HN 0.623 nan 8.290 nan 0.000 0.434 190 D N 5.242 125.701 120.400 0.098 0.000 2.426 190 D HA 0.097 4.738 4.640 0.001 0.000 0.261 190 D C -2.118 174.247 176.300 0.108 0.000 1.245 190 D CA -0.505 53.551 54.000 0.094 0.000 0.917 190 D CB 0.552 41.401 40.800 0.082 0.000 1.123 190 D HN 0.135 nan 8.370 nan 0.000 0.508 191 P HA -0.002 nan 4.420 nan 0.000 0.258 191 P C -0.597 176.790 177.300 0.145 0.000 1.172 191 P CA 0.148 63.335 63.100 0.144 0.000 0.762 191 P CB 0.320 32.106 31.700 0.143 0.000 0.764 192 I N 3.448 124.144 120.570 0.210 0.000 2.529 192 I HA 0.005 4.176 4.170 0.001 0.000 0.284 192 I C 1.551 177.823 176.117 0.257 0.000 1.082 192 I CA 0.439 61.893 61.300 0.256 0.000 1.406 192 I CB 0.382 38.621 38.000 0.398 0.000 1.405 192 I HN 0.312 nan 8.210 nan 0.000 0.548 193 L N 3.020 124.356 121.223 0.188 0.000 2.554 193 L HA 0.159 4.499 4.340 0.001 0.000 0.225 193 L C 0.975 177.975 176.870 0.216 0.000 1.104 193 L CA 0.362 55.290 54.840 0.146 0.000 0.866 193 L CB -0.263 41.840 42.059 0.074 0.000 1.047 193 L HN 0.642 nan 8.230 nan 0.000 0.468 194 T N -0.554 114.133 114.554 0.221 0.000 2.925 194 T HA 0.204 4.555 4.350 0.001 0.000 0.285 194 T C 1.233 175.936 174.700 0.005 0.000 1.021 194 T CA -0.272 61.893 62.100 0.108 0.000 1.042 194 T CB 1.615 70.493 68.868 0.017 0.000 1.037 194 T HN 0.242 nan 8.240 nan 0.000 0.481 195 T N 0.663 115.061 114.554 -0.260 0.000 3.163 195 T HA 0.137 4.488 4.350 0.001 0.000 0.260 195 T C 0.792 174.522 174.700 -1.616 0.000 1.156 195 T CA 0.139 61.635 62.100 -1.007 0.000 1.072 195 T CB -0.376 68.038 68.868 -0.757 0.000 0.937 195 T HN 0.586 nan 8.240 nan 0.000 0.528 196 S N 0.018 115.209 115.700 -0.849 0.000 2.503 196 S HA 0.762 5.233 4.470 0.001 0.000 0.301 196 S C -0.903 173.479 174.600 -0.363 0.000 1.087 196 S CA -0.839 56.968 58.200 -0.655 0.000 1.042 196 S CB 2.203 65.196 63.200 -0.345 0.000 1.043 196 S HN 0.145 nan 8.310 nan 0.000 0.489 197 V N 3.032 122.842 119.914 -0.175 0.000 2.876 197 V HA 0.791 4.911 4.120 0.001 0.000 0.312 197 V C -2.651 173.397 176.094 -0.076 0.000 1.085 197 V CA -2.238 60.051 62.300 -0.018 0.000 0.945 197 V CB 2.670 34.604 31.823 0.184 0.000 1.017 197 V HN 0.945 nan 8.190 nan 0.000 0.428 198 P HA 0.399 nan 4.420 nan 0.000 0.301 198 P C -1.373 175.625 177.300 -0.504 0.000 1.337 198 P CA -0.384 62.536 63.100 -0.299 0.000 0.889 198 P CB 2.057 33.567 31.700 -0.318 0.000 1.050 199 V N 5.037 124.671 119.914 -0.466 0.000 2.628 199 V HA 0.580 4.701 4.120 0.001 0.000 0.306 199 V C -1.506 174.313 176.094 -0.459 0.000 1.045 199 V CA -0.591 61.377 62.300 -0.553 0.000 0.905 199 V CB 1.034 32.454 31.823 -0.672 0.000 0.997 199 V HN 0.312 nan 8.190 nan 0.000 0.436 200 Y N 2.406 122.585 120.300 -0.202 0.000 2.528 200 Y HA 0.609 5.161 4.550 0.003 0.000 0.335 200 Y C 1.223 177.034 175.900 -0.148 0.000 1.093 200 Y CA -0.556 57.459 58.100 -0.141 0.000 1.134 200 Y CB 1.838 40.247 38.460 -0.085 0.000 1.253 200 Y HN 0.833 nan 8.280 nan 0.000 0.478 201 S N 0.419 116.152 115.700 0.054 0.000 3.641 201 S HA -0.166 4.304 4.470 0.001 0.000 0.346 201 S C -0.243 174.376 174.600 0.032 0.000 1.074 201 S CA -0.153 58.023 58.200 -0.041 0.000 1.026 201 S CB -1.504 61.590 63.200 -0.176 0.000 0.908 201 S HN 0.442 nan 8.310 nan 0.000 0.479 202 L N 1.485 122.675 121.223 -0.055 0.000 2.467 202 L HA 0.305 4.646 4.340 0.001 0.000 0.270 202 L C 0.872 177.800 176.870 0.098 0.000 1.205 202 L CA 1.043 55.770 54.840 -0.188 0.000 0.828 202 L CB 0.283 42.113 42.059 -0.382 0.000 1.101 202 L HN 0.195 nan 8.230 nan 0.000 0.479 203 K N 1.340 121.899 120.400 0.266 0.000 2.130 203 K HA 0.315 4.636 4.320 0.001 0.000 0.268 203 K C 0.792 177.520 176.600 0.214 0.000 0.983 203 K CA -0.683 55.745 56.287 0.235 0.000 0.893 203 K CB 1.776 34.411 32.500 0.224 0.000 1.066 203 K HN 0.349 nan 8.250 nan 0.000 0.450 204 V N 1.552 121.527 119.914 0.102 0.000 2.323 204 V HA -0.235 3.886 4.120 0.001 0.000 0.244 204 V C 1.231 177.366 176.094 0.068 0.000 1.041 204 V CA 2.023 64.374 62.300 0.084 0.000 1.025 204 V CB -0.717 31.137 31.823 0.051 0.000 0.656 204 V HN 0.872 nan 8.190 nan 0.000 0.451 205 D N -0.749 119.673 120.400 0.037 0.000 2.358 205 D HA 0.032 4.673 4.640 0.001 0.000 0.241 205 D C 0.538 176.829 176.300 -0.015 0.000 1.094 205 D CA 0.422 54.427 54.000 0.009 0.000 0.907 205 D CB -0.129 40.667 40.800 -0.007 0.000 0.893 205 D HN 0.354 nan 8.370 nan 0.000 0.528 206 K N -0.367 120.029 120.400 -0.007 0.000 2.346 206 K HA 0.453 4.773 4.320 0.001 0.000 0.238 206 K C -0.856 175.646 176.600 -0.163 0.000 1.039 206 K CA -0.898 55.305 56.287 -0.141 0.000 0.861 206 K CB 1.946 34.267 32.500 -0.299 0.000 1.278 206 K HN -0.040 nan 8.250 nan 0.000 0.460 207 E N 0.904 120.910 120.200 -0.324 0.000 2.222 207 E HA 0.327 4.677 4.350 0.001 0.000 0.267 207 E C -1.268 175.065 176.600 -0.446 0.000 0.884 207 E CA -0.563 55.706 56.400 -0.219 0.000 0.764 207 E CB 0.967 30.606 29.700 -0.101 0.000 1.169 207 E HN 0.404 nan 8.360 nan 0.000 0.413 208 Y N 0.802 121.094 120.300 -0.014 0.000 2.598 208 Y HA 0.331 4.881 4.550 0.001 0.000 0.340 208 Y C -0.154 175.763 175.900 0.029 0.000 1.038 208 Y CA -0.772 57.320 58.100 -0.013 0.000 1.100 208 Y CB 1.790 40.224 38.460 -0.044 0.000 1.281 208 Y HN 0.406 nan 8.280 nan 0.000 0.488 209 E N -0.017 120.278 120.200 0.159 0.000 2.292 209 E HA 0.703 5.054 4.350 0.001 0.000 0.272 209 E C -1.959 174.725 176.600 0.139 0.000 0.881 209 E CA -0.983 55.424 56.400 0.012 0.000 0.754 209 E CB 2.433 32.118 29.700 -0.023 0.000 1.201 209 E HN 0.252 nan 8.360 nan 0.000 0.425 210 V N 2.224 122.163 119.914 0.042 0.000 2.628 210 V HA 0.665 4.786 4.120 0.001 0.000 0.306 210 V C -0.620 175.451 176.094 -0.038 0.000 1.045 210 V CA -0.832 61.520 62.300 0.087 0.000 0.905 210 V CB 1.583 33.419 31.823 0.022 0.000 0.997 210 V HN 0.809 nan 8.190 nan 0.000 0.436 211 R N 2.616 123.033 120.500 -0.138 0.000 2.535 211 R HA 0.839 5.180 4.340 0.001 0.000 0.274 211 R C -2.026 174.167 176.300 -0.178 0.000 1.090 211 R CA -0.667 55.259 56.100 -0.289 0.000 0.930 211 R CB 1.690 31.574 30.300 -0.693 0.000 1.223 211 R HN 0.331 nan 8.270 nan 0.000 0.441 212 V N 2.529 122.430 119.914 -0.021 0.000 2.769 212 V HA 0.721 4.841 4.120 0.001 0.000 0.312 212 V C -0.387 175.687 176.094 -0.033 0.000 1.061 212 V CA -0.953 61.294 62.300 -0.089 0.000 0.931 212 V CB 1.932 33.422 31.823 -0.554 0.000 1.010 212 V HN 0.907 nan 8.190 nan 0.000 0.433 213 R N 1.231 121.623 120.500 -0.179 0.000 2.673 213 R HA 0.761 5.102 4.340 0.001 0.000 0.281 213 R C -0.846 175.473 176.300 0.031 0.000 0.991 213 R CA -0.512 55.443 56.100 -0.242 0.000 0.896 213 R CB 1.837 31.712 30.300 -0.709 0.000 1.201 213 R HN 0.496 nan 8.270 nan 0.000 0.457 214 S N 0.939 116.713 115.700 0.124 0.000 2.632 214 S HA 0.399 4.870 4.470 0.001 0.000 0.267 214 S C -0.600 174.068 174.600 0.113 0.000 1.276 214 S CA -0.611 57.683 58.200 0.157 0.000 0.998 214 S CB 0.858 64.138 63.200 0.133 0.000 0.953 214 S HN 0.518 nan 8.310 nan 0.000 0.547 215 K N 0.728 121.074 120.400 -0.090 0.000 2.551 215 K HA 0.216 4.537 4.320 0.001 0.000 0.269 215 K C -1.560 174.898 176.600 -0.237 0.000 0.949 215 K CA -0.676 55.452 56.287 -0.265 0.000 0.849 215 K CB 1.332 33.473 32.500 -0.598 0.000 1.411 215 K HN 0.415 nan 8.250 nan 0.000 0.432 216 Q N 2.868 122.535 119.800 -0.220 0.000 2.286 216 Q HA 0.161 4.502 4.340 0.001 0.000 0.257 216 Q C -0.590 175.293 176.000 -0.195 0.000 0.941 216 Q CA 0.056 55.750 55.803 -0.182 0.000 0.912 216 Q CB 0.957 29.598 28.738 -0.161 0.000 1.192 216 Q HN 0.451 nan 8.270 nan 0.000 0.410 217 R N 3.615 124.015 120.500 -0.167 0.000 2.502 217 R HA -0.052 4.289 4.340 0.001 0.000 0.292 217 R C -0.237 175.989 176.300 -0.125 0.000 0.998 217 R CA 0.231 56.246 56.100 -0.142 0.000 1.056 217 R CB 0.070 30.303 30.300 -0.111 0.000 0.939 217 R HN 0.686 nan 8.270 nan 0.000 0.411 218 N N 1.576 120.205 118.700 -0.119 0.000 2.568 218 N HA -0.185 4.556 4.740 0.001 0.000 0.277 218 N C -1.346 174.103 175.510 -0.101 0.000 1.200 218 N CA 1.066 54.058 53.050 -0.097 0.000 0.702 218 N CB -0.446 37.999 38.487 -0.070 0.000 0.889 218 N HN 0.555 nan 8.380 nan 0.000 0.546 219 S N -1.348 114.276 115.700 -0.127 0.000 2.622 219 S HA 0.581 5.052 4.470 0.001 0.000 0.275 219 S C -0.191 174.314 174.600 -0.158 0.000 1.112 219 S CA -0.360 57.765 58.200 -0.125 0.000 0.837 219 S CB 1.590 64.711 63.200 -0.132 0.000 1.082 219 S HN 0.560 nan 8.310 nan 0.000 0.456 220 G N 1.371 110.095 108.800 -0.127 0.000 2.504 220 G HA2 0.552 4.513 3.960 0.001 0.000 0.326 220 G HA3 0.552 4.513 3.960 0.001 0.000 0.326 220 G C -0.023 174.798 174.900 -0.132 0.000 1.073 220 G CA -0.392 44.632 45.100 -0.127 0.000 1.030 220 G HN 0.768 nan 8.290 nan 0.000 0.448 221 N N 0.658 119.241 118.700 -0.194 0.000 2.685 221 N HA 0.276 5.016 4.740 0.001 0.000 0.245 221 N C -0.878 174.574 175.510 -0.097 0.000 1.596 221 N CA -0.799 52.163 53.050 -0.145 0.000 1.442 221 N CB 0.799 39.198 38.487 -0.146 0.000 0.812 221 N HN 0.221 nan 8.380 nan 0.000 1.010 222 Y N 0.572 120.793 120.300 -0.132 0.000 2.572 222 Y HA 0.046 4.596 4.550 0.001 0.000 0.025 222 Y C 0.823 176.604 175.900 -0.198 0.000 1.771 222 Y CA 0.176 58.166 58.100 -0.184 0.000 1.373 222 Y CB -1.130 37.192 38.460 -0.229 0.000 2.022 222 Y HN 0.694 nan 8.280 nan 0.000 0.264 223 G N 2.354 111.152 108.800 -0.004 0.000 2.489 223 G HA2 0.372 4.332 3.960 0.001 0.000 0.271 223 G HA3 0.372 4.332 3.960 0.001 0.000 0.271 223 G C -0.060 174.722 174.900 -0.196 0.000 1.427 223 G CA -0.425 44.627 45.100 -0.080 0.000 1.057 223 G HN 0.518 nan 8.290 nan 0.000 0.532 224 E N -1.094 119.008 120.200 -0.162 0.000 2.345 224 E HA 0.293 4.643 4.350 0.001 0.000 0.259 224 E C -0.345 176.108 176.600 -0.246 0.000 1.117 224 E CA -0.430 55.854 56.400 -0.192 0.000 0.913 224 E CB 0.816 30.475 29.700 -0.070 0.000 1.057 224 E HN 0.110 nan 8.360 nan 0.000 0.432 225 F N 0.452 120.324 119.950 -0.130 0.000 2.485 225 F HA -0.022 4.506 4.527 0.001 0.000 0.327 225 F C 1.625 177.345 175.800 -0.134 0.000 1.203 225 F CA 0.042 57.939 58.000 -0.172 0.000 1.295 225 F CB 0.296 39.159 39.000 -0.229 0.000 1.191 225 F HN 0.253 nan 8.300 nan 0.000 0.588 226 S N 0.541 116.307 115.700 0.111 0.000 2.661 226 S HA 0.228 4.698 4.470 0.001 0.000 0.265 226 S C -0.351 174.251 174.600 0.003 0.000 1.225 226 S CA -1.078 57.130 58.200 0.014 0.000 0.986 226 S CB 0.563 63.733 63.200 -0.049 0.000 1.008 226 S HN 0.568 nan 8.310 nan 0.000 0.565 227 E N 0.509 120.705 120.200 -0.006 0.000 2.392 227 E HA 0.138 4.488 4.350 0.001 0.000 0.264 227 E C -0.211 176.354 176.600 -0.058 0.000 1.024 227 E CA -0.672 55.722 56.400 -0.011 0.000 0.903 227 E CB 0.657 30.364 29.700 0.012 0.000 0.963 227 E HN 0.426 nan 8.360 nan 0.000 0.432 228 V N 4.628 124.479 119.914 -0.105 0.000 2.637 228 V HA 0.139 4.260 4.120 0.001 0.000 0.296 228 V C 0.039 175.934 176.094 -0.333 0.000 1.046 228 V CA -0.440 61.713 62.300 -0.244 0.000 1.066 228 V CB 0.633 32.266 31.823 -0.317 0.000 0.968 228 V HN 0.691 nan 8.190 nan 0.000 0.483 229 L N 7.651 128.692 121.223 -0.302 0.000 2.287 229 L HA 0.524 4.865 4.340 0.001 0.000 0.287 229 L C -1.421 175.257 176.870 -0.320 0.000 1.022 229 L CA -0.648 54.079 54.840 -0.189 0.000 0.814 229 L CB 1.012 43.057 42.059 -0.023 0.000 1.217 229 L HN 0.694 nan 8.230 nan 0.000 0.420 230 Y N 4.412 124.748 120.300 0.059 0.000 2.367 230 Y HA 0.354 4.905 4.550 0.001 0.000 0.342 230 Y C 0.120 176.011 175.900 -0.014 0.000 0.979 230 Y CA -0.378 57.737 58.100 0.025 0.000 1.161 230 Y CB 1.705 40.185 38.460 0.034 0.000 1.155 230 Y HN 0.314 nan 8.280 nan 0.000 0.503 231 V N 5.185 125.084 119.914 -0.026 0.000 2.328 231 V HA 0.498 4.618 4.120 0.001 0.000 0.278 231 V C -0.474 175.546 176.094 -0.124 0.000 1.021 231 V CA -0.362 61.730 62.300 -0.347 0.000 0.838 231 V CB 0.689 31.956 31.823 -0.926 0.000 0.999 231 V HN 0.828 nan 8.190 nan 0.000 0.447 232 T N 7.487 122.043 114.554 0.004 0.000 2.743 232 T HA 0.580 4.931 4.350 0.001 0.000 0.292 232 T C -0.536 174.233 174.700 0.115 0.000 0.972 232 T CA -0.711 61.433 62.100 0.074 0.000 0.967 232 T CB 0.983 69.920 68.868 0.114 0.000 0.926 232 T HN 0.419 nan 8.240 nan 0.000 0.459 233 L N 4.347 125.623 121.223 0.089 0.000 2.275 233 L HA 0.480 4.821 4.340 0.001 0.000 0.288 233 L C -1.688 175.254 176.870 0.120 0.000 1.046 233 L CA -1.828 53.096 54.840 0.140 0.000 0.805 233 L CB -0.236 41.886 42.059 0.105 0.000 1.193 233 L HN 0.468 nan 8.230 nan 0.000 0.426 234 P HA 0.000 nan 4.420 nan 0.000 0.216 234 P CA 0.000 63.183 63.100 0.138 0.000 0.800 234 P CB 0.000 31.786 31.700 0.144 0.000 0.726