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 2wtm_1_C DATA FIRST_RESID -2 DATA SEQUENCE SGAMYIDCDG IKLNAYLDMP KNNPEKCPLC IIIHGFTGHS EERHIVAVQE DATA SEQUENCE TLNEIGVATL RADMYGHGKS DGKFEDHTLF KWLTNILAVV DYAKKLDFVT DATA SEQUENCE DIYMAGHSQG GLSVMLAAAM ERDIIKALIP LSPAAMIPEI ARTGELLGLK DATA SEQUENCE FDPENIPDEL DAWDGRKLKG NYVRVAQTIR VEDFVDKYTK PVLIVHGDQD DATA SEQUENCE EAVPYEASVA FSKQYKNCKL VTIPGDTHCY DHHLELVTEA VKEFMLEQIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.609 174.600 0.015 0.000 1.055 -2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 -2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 -1 G N 0.971 109.795 108.800 0.039 0.000 2.606 -1 G HA2 0.763 4.723 3.960 -0.000 0.000 0.300 -1 G HA3 0.763 4.723 3.960 -0.000 0.000 0.300 -1 G C -1.410 173.525 174.900 0.057 0.000 1.360 -1 G CA -0.106 45.021 45.100 0.045 0.000 0.783 -1 G HN 1.165 nan 8.290 nan 0.000 0.484 0 A N -0.248 122.576 122.820 0.005 0.000 2.303 0 A HA 0.909 5.229 4.320 -0.000 0.000 0.317 0 A C 0.062 177.486 177.584 -0.267 0.000 1.149 0 A CA -0.024 51.915 52.037 -0.163 0.000 0.822 0 A CB 0.827 19.723 19.000 -0.174 0.000 1.131 0 A HN 1.787 nan 8.150 nan 0.000 0.493 1 M N 0.181 119.526 119.600 -0.424 0.000 2.721 1 M HA 0.691 5.171 4.480 -0.000 0.000 0.271 1 M C -2.202 173.726 176.300 -0.620 0.000 1.259 1 M CA -0.674 54.373 55.300 -0.422 0.000 0.835 1 M CB 1.555 34.008 32.600 -0.245 0.000 1.689 1 M HN 0.452 nan 8.290 nan 0.000 0.470 2 Y N 1.159 121.354 120.300 -0.175 0.000 2.335 2 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 2 Y C -0.524 175.248 175.900 -0.213 0.000 0.977 2 Y CA -0.792 57.200 58.100 -0.180 0.000 1.114 2 Y CB 1.542 39.928 38.460 -0.123 0.000 1.182 2 Y HN 0.497 nan 8.280 nan 0.000 0.463 3 I N 3.246 123.771 120.570 -0.076 0.000 2.321 3 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 3 I C -0.288 175.807 176.117 -0.037 0.000 0.998 3 I CA -0.600 60.610 61.300 -0.151 0.000 1.227 3 I CB 1.000 38.837 38.000 -0.273 0.000 1.368 3 I HN 0.568 nan 8.210 nan 0.000 0.466 4 D N 5.466 125.861 120.400 -0.010 0.000 2.390 4 D HA 0.090 4.730 4.640 -0.000 0.000 0.249 4 D C -0.852 175.455 176.300 0.011 0.000 1.144 4 D CA 0.085 54.086 54.000 0.001 0.000 0.880 4 D CB 0.991 41.797 40.800 0.009 0.000 1.182 4 D HN 0.525 nan 8.370 nan 0.000 0.451 5 C N 4.842 124.151 119.300 0.016 0.000 2.647 5 C HA 0.309 4.769 4.460 -0.000 0.000 0.273 5 C C -0.848 174.167 174.990 0.042 0.000 1.088 5 C CA -0.610 58.429 59.018 0.035 0.000 1.529 5 C CB -1.477 26.292 27.740 0.048 0.000 1.810 5 C HN 0.719 nan 8.230 nan 0.000 0.422 6 D N 3.660 124.080 120.400 0.033 0.000 2.697 6 D HA -0.139 4.501 4.640 -0.000 0.000 0.238 6 D C 1.274 177.590 176.300 0.028 0.000 1.152 6 D CA 2.332 56.351 54.000 0.032 0.000 0.666 6 D CB -1.127 39.698 40.800 0.041 0.000 1.037 6 D HN 1.503 nan 8.370 nan 0.000 0.423 7 G N -1.028 107.779 108.800 0.011 0.000 2.347 7 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 7 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 7 G C 0.443 175.332 174.900 -0.018 0.000 1.037 7 G CA 0.177 45.274 45.100 -0.005 0.000 0.622 7 G HN 0.491 nan 8.290 nan 0.000 0.521 8 I N 2.363 122.939 120.570 0.010 0.000 2.505 8 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 8 I C 0.807 176.897 176.117 -0.045 0.000 1.104 8 I CA 0.251 61.545 61.300 -0.011 0.000 1.387 8 I CB 0.622 38.667 38.000 0.075 0.000 1.404 8 I HN 0.171 nan 8.210 nan 0.000 0.528 9 K N 7.142 127.472 120.400 -0.116 0.000 2.297 9 K HA 0.440 4.760 4.320 -0.000 0.000 0.286 9 K C -0.619 175.949 176.600 -0.053 0.000 1.053 9 K CA -0.429 55.778 56.287 -0.134 0.000 0.940 9 K CB 1.038 33.304 32.500 -0.389 0.000 1.019 9 K HN 0.438 nan 8.250 nan 0.000 0.475 10 L N 3.318 124.554 121.223 0.021 0.000 2.265 10 L HA 0.229 4.569 4.340 -0.000 0.000 0.289 10 L C 0.080 176.996 176.870 0.076 0.000 1.033 10 L CA -0.918 53.933 54.840 0.019 0.000 0.814 10 L CB 0.933 42.972 42.059 -0.035 0.000 1.203 10 L HN 0.587 nan 8.230 nan 0.000 0.423 11 N N 2.788 121.524 118.700 0.060 0.000 2.497 11 N HA 0.522 5.262 4.740 -0.000 0.000 0.268 11 N C -0.833 174.494 175.510 -0.304 0.000 1.171 11 N CA 0.089 53.056 53.050 -0.139 0.000 0.948 11 N CB 1.041 39.448 38.487 -0.134 0.000 1.069 11 N HN 0.738 nan 8.380 nan 0.000 0.460 12 A N 2.879 125.407 122.820 -0.486 0.000 2.572 12 A HA 0.579 4.899 4.320 -0.000 0.000 0.295 12 A C -1.897 175.354 177.584 -0.556 0.000 1.072 12 A CA -0.592 51.193 52.037 -0.419 0.000 0.691 12 A CB 0.842 19.691 19.000 -0.251 0.000 1.291 12 A HN 0.653 nan 8.150 nan 0.000 0.404 13 Y N 0.480 120.748 120.300 -0.053 0.000 2.341 13 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 13 Y C -0.282 175.618 175.900 0.001 0.000 0.965 13 Y CA -0.679 57.398 58.100 -0.038 0.000 1.108 13 Y CB 1.991 40.432 38.460 -0.030 0.000 1.180 13 Y HN 0.593 nan 8.280 nan 0.000 0.458 14 L N 4.911 126.218 121.223 0.141 0.000 2.287 14 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 14 L C -1.014 175.915 176.870 0.098 0.000 1.022 14 L CA -0.231 54.691 54.840 0.137 0.000 0.814 14 L CB 0.697 42.852 42.059 0.161 0.000 1.217 14 L HN 0.587 nan 8.230 nan 0.000 0.420 15 D N 6.394 126.841 120.400 0.078 0.000 2.505 15 D HA 0.398 5.038 4.640 -0.000 0.000 0.249 15 D C -0.543 175.752 176.300 -0.009 0.000 1.082 15 D CA -0.452 53.563 54.000 0.025 0.000 0.839 15 D CB 2.049 42.859 40.800 0.017 0.000 1.317 15 D HN 0.400 nan 8.370 nan 0.000 0.497 16 M N 1.429 120.993 119.600 -0.060 0.000 2.528 16 M HA 0.396 4.876 4.480 -0.000 0.000 0.318 16 M C -2.394 173.859 176.300 -0.077 0.000 1.195 16 M CA -2.409 52.819 55.300 -0.120 0.000 1.000 16 M CB 0.624 33.106 32.600 -0.196 0.000 1.615 16 M HN -0.093 nan 8.290 nan 0.000 0.469 17 P HA 0.135 nan 4.420 nan 0.000 0.267 17 P C 0.706 177.974 177.300 -0.054 0.000 1.200 17 P CA 0.336 63.407 63.100 -0.049 0.000 0.772 17 P CB 0.274 31.950 31.700 -0.040 0.000 0.855 18 K N 2.772 123.148 120.400 -0.039 0.000 2.160 18 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 18 K C 1.186 177.764 176.600 -0.037 0.000 1.047 18 K CA 2.310 58.576 56.287 -0.036 0.000 0.930 18 K CB -1.651 30.833 32.500 -0.027 0.000 0.720 18 K HN 0.785 nan 8.250 nan 0.000 0.450 19 N N 0.220 118.899 118.700 -0.035 0.000 2.461 19 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 19 N C 0.162 175.647 175.510 -0.041 0.000 1.134 19 N CA 0.457 53.488 53.050 -0.032 0.000 0.878 19 N CB -0.301 38.172 38.487 -0.023 0.000 0.972 19 N HN 0.409 nan 8.380 nan 0.000 0.456 20 N N 1.261 119.924 118.700 -0.061 0.000 2.650 20 N HA -0.105 4.635 4.740 -0.000 0.000 0.272 20 N C -2.329 173.135 175.510 -0.077 0.000 1.058 20 N CA 0.380 53.377 53.050 -0.088 0.000 0.765 20 N CB -0.485 37.955 38.487 -0.078 0.000 0.902 20 N HN 0.445 nan 8.380 nan 0.000 0.551 21 P HA 0.195 nan 4.420 nan 0.000 0.274 21 P C 0.849 178.131 177.300 -0.030 0.000 1.231 21 P CA 0.462 63.540 63.100 -0.036 0.000 0.790 21 P CB 0.487 32.178 31.700 -0.015 0.000 0.951 22 E N 2.098 122.303 120.200 0.009 0.000 2.208 22 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 22 E C 0.763 177.427 176.600 0.107 0.000 0.988 22 E CA 1.192 57.617 56.400 0.042 0.000 0.828 22 E CB -0.147 29.574 29.700 0.036 0.000 0.763 22 E HN 0.364 nan 8.360 nan 0.000 0.478 23 K N -0.598 119.863 120.400 0.102 0.000 2.482 23 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 23 K C -0.965 175.723 176.600 0.147 0.000 0.936 23 K CA -0.239 56.139 56.287 0.151 0.000 0.791 23 K CB 1.501 34.057 32.500 0.093 0.000 1.213 23 K HN 0.582 nan 8.250 nan 0.000 0.428 24 C N -0.056 119.384 119.300 0.234 0.000 3.306 24 C HA 0.663 5.123 4.460 -0.000 0.000 0.335 24 C C -2.976 172.155 174.990 0.236 0.000 1.382 24 C CA -2.071 57.059 59.018 0.187 0.000 1.254 24 C CB 1.419 29.242 27.740 0.140 0.000 1.555 24 C HN 0.476 nan 8.230 nan 0.000 0.463 25 P HA 0.552 nan 4.420 nan 0.000 0.274 25 P C -1.142 176.322 177.300 0.273 0.000 1.256 25 P CA -0.246 63.002 63.100 0.246 0.000 0.795 25 P CB 0.517 32.419 31.700 0.337 0.000 1.038 26 L N 0.876 122.265 121.223 0.277 0.000 2.410 26 L HA 0.541 4.881 4.340 -0.000 0.000 0.270 26 L C -1.443 175.589 176.870 0.269 0.000 0.983 26 L CA -0.600 54.394 54.840 0.256 0.000 0.822 26 L CB 1.599 43.773 42.059 0.192 0.000 1.285 26 L HN 0.419 nan 8.230 nan 0.000 0.409 27 C N 6.218 125.646 119.300 0.214 0.000 2.303 27 C HA 0.615 5.075 4.460 -0.000 0.000 0.326 27 C C 0.161 175.237 174.990 0.143 0.000 1.285 27 C CA -0.852 58.284 59.018 0.196 0.000 1.675 27 C CB -0.296 27.522 27.740 0.130 0.000 2.289 27 C HN 0.767 nan 8.230 nan 0.000 0.512 28 I N 6.836 127.481 120.570 0.125 0.000 2.395 28 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 28 I C -0.066 176.091 176.117 0.066 0.000 1.023 28 I CA 0.303 61.655 61.300 0.086 0.000 1.350 28 I CB 0.758 38.797 38.000 0.065 0.000 1.409 28 I HN 0.494 nan 8.210 nan 0.000 0.507 29 I N 7.085 127.686 120.570 0.052 0.000 2.447 29 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 29 I C -0.727 175.397 176.117 0.013 0.000 1.023 29 I CA -0.625 60.701 61.300 0.043 0.000 1.083 29 I CB 1.771 39.802 38.000 0.053 0.000 1.245 29 I HN 0.281 nan 8.210 nan 0.000 0.434 30 I N 5.691 126.250 120.570 -0.018 0.000 2.389 30 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 30 I C 0.200 176.264 176.117 -0.087 0.000 0.999 30 I CA -0.584 60.636 61.300 -0.133 0.000 1.129 30 I CB 1.046 38.945 38.000 -0.167 0.000 1.288 30 I HN 0.656 nan 8.210 nan 0.000 0.444 31 H N 4.079 123.159 119.070 0.016 0.000 2.548 31 H HA 0.722 5.278 4.556 -0.000 0.000 0.366 31 H C 0.521 176.020 175.328 0.286 0.000 1.433 31 H CA -0.518 55.600 56.048 0.116 0.000 1.443 31 H CB 0.284 30.076 29.762 0.051 0.000 1.594 31 H HN 0.612 nan 8.280 nan 0.000 0.608 32 G N -1.242 107.895 108.800 0.562 0.000 2.613 32 G HA2 0.308 4.268 3.960 -0.000 0.000 0.303 32 G HA3 0.308 4.268 3.960 -0.000 0.000 0.303 32 G C -1.215 174.111 174.900 0.710 0.000 1.312 32 G CA -1.060 44.373 45.100 0.555 0.000 1.036 32 G HN 0.673 nan 8.290 nan 0.000 0.513 33 F N 1.273 121.426 119.950 0.338 0.000 2.541 33 F HA 0.293 4.820 4.527 -0.000 0.000 0.378 33 F C 1.691 177.758 175.800 0.444 0.000 1.068 33 F CA 1.282 59.482 58.000 0.334 0.000 1.199 33 F CB 0.481 39.518 39.000 0.062 0.000 1.091 33 F HN 1.034 nan 8.300 nan 0.000 0.555 34 T N 1.312 116.137 114.554 0.451 0.000 7.679 34 T HA -0.209 4.141 4.350 -0.000 0.000 0.300 34 T C 0.559 175.419 174.700 0.267 0.000 2.098 34 T CA 0.685 62.839 62.100 0.090 0.000 3.313 34 T CB -2.442 66.367 68.868 -0.098 0.000 1.898 34 T HN 1.318 nan 8.240 nan 0.000 1.144 35 G N 0.852 109.932 108.800 0.466 0.000 2.525 35 G HA2 0.678 4.638 3.960 -0.000 0.000 0.287 35 G HA3 0.678 4.638 3.960 -0.000 0.000 0.287 35 G C -0.259 174.619 174.900 -0.036 0.000 1.350 35 G CA -0.128 45.118 45.100 0.244 0.000 1.039 35 G HN 1.659 nan 8.290 nan 0.000 0.513 36 H N -5.191 113.718 119.070 -0.267 0.000 2.917 36 H HA 0.462 5.018 4.556 -0.000 0.000 0.299 36 H C 0.420 175.638 175.328 -0.182 0.000 1.418 36 H CA -0.176 55.572 56.048 -0.499 0.000 1.138 36 H CB 0.702 30.335 29.762 -0.214 0.000 1.830 36 H HN 0.180 nan 8.280 nan 0.000 0.514 37 S N -0.720 115.026 115.700 0.077 0.000 2.515 37 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 37 S C 0.703 175.316 174.600 0.020 0.000 0.987 37 S CA 1.033 59.310 58.200 0.128 0.000 0.936 37 S CB -0.166 63.238 63.200 0.341 0.000 0.766 37 S HN 0.619 nan 8.310 nan 0.000 0.528 38 E N 0.798 121.081 120.200 0.139 0.000 2.463 38 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 38 E C -0.045 176.506 176.600 -0.083 0.000 1.041 38 E CA -0.055 56.357 56.400 0.020 0.000 0.879 38 E CB 0.327 30.077 29.700 0.083 0.000 0.997 38 E HN 0.569 nan 8.360 nan 0.000 0.478 39 E N 1.272 121.249 120.200 -0.372 0.000 2.404 39 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 39 E C 1.003 177.419 176.600 -0.307 0.000 1.074 39 E CA -0.154 56.010 56.400 -0.394 0.000 0.917 39 E CB 0.993 30.333 29.700 -0.601 0.000 0.965 39 E HN 0.086 nan 8.360 nan 0.000 0.433 40 R N 2.549 122.963 120.500 -0.143 0.000 2.112 40 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 40 R C 2.206 178.463 176.300 -0.073 0.000 1.137 40 R CA 2.285 58.349 56.100 -0.061 0.000 0.944 40 R CB -0.368 29.949 30.300 0.028 0.000 0.857 40 R HN 0.719 nan 8.270 nan 0.000 0.435 41 H N -0.194 118.822 119.070 -0.089 0.000 2.423 41 H HA -0.045 4.511 4.556 0.000 0.000 0.297 41 H C 2.110 177.404 175.328 -0.056 0.000 1.075 41 H CA 1.076 57.088 56.048 -0.060 0.000 1.342 41 H CB -0.265 29.433 29.762 -0.107 0.000 1.395 41 H HN 0.223 nan 8.280 nan 0.000 0.530 42 I N 1.379 121.624 120.570 -0.541 0.000 2.202 42 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 42 I C 2.734 178.764 176.117 -0.145 0.000 1.091 42 I CA 0.655 61.783 61.300 -0.286 0.000 1.368 42 I CB -0.877 36.933 38.000 -0.318 0.000 1.058 42 I HN 0.127 nan 8.210 nan 0.000 0.410 43 V N 1.514 121.332 119.914 -0.160 0.000 2.407 43 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 43 V C 2.849 178.904 176.094 -0.065 0.000 1.055 43 V CA 1.765 64.002 62.300 -0.106 0.000 1.049 43 V CB -1.087 30.670 31.823 -0.111 0.000 0.662 43 V HN 0.454 nan 8.190 nan 0.000 0.455 44 A N -0.314 122.476 122.820 -0.049 0.000 1.933 44 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 44 A C 2.387 179.960 177.584 -0.018 0.000 1.175 44 A CA 1.982 54.005 52.037 -0.022 0.000 0.628 44 A CB -0.597 18.403 19.000 0.000 0.000 0.814 44 A HN 0.340 nan 8.150 nan 0.000 0.444 45 V N 0.369 120.273 119.914 -0.016 0.000 2.307 45 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 45 V C 2.776 178.865 176.094 -0.009 0.000 1.045 45 V CA 2.161 64.457 62.300 -0.008 0.000 1.024 45 V CB -0.758 31.071 31.823 0.010 0.000 0.651 45 V HN 0.761 nan 8.190 nan 0.000 0.449 46 Q N 0.354 120.145 119.800 -0.015 0.000 2.112 46 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 46 Q C 2.137 178.129 176.000 -0.014 0.000 0.987 46 Q CA 2.362 58.160 55.803 -0.009 0.000 0.858 46 Q CB -0.140 28.587 28.738 -0.019 0.000 0.905 46 Q HN 0.751 nan 8.270 nan 0.000 0.420 47 E N -0.615 119.571 120.200 -0.023 0.000 2.107 47 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 47 E C 2.043 178.632 176.600 -0.017 0.000 0.982 47 E CA 1.498 57.885 56.400 -0.023 0.000 0.809 47 E CB 0.058 29.742 29.700 -0.027 0.000 0.756 47 E HN 0.398 nan 8.360 nan 0.000 0.459 48 T N 1.684 116.229 114.554 -0.015 0.000 2.708 48 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 48 T C 1.970 176.661 174.700 -0.015 0.000 1.037 48 T CA 0.856 62.947 62.100 -0.013 0.000 1.146 48 T CB -0.211 68.650 68.868 -0.012 0.000 0.865 48 T HN 0.072 nan 8.240 nan 0.000 0.435 49 L N 0.978 122.193 121.223 -0.014 0.000 2.012 49 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 49 L C 2.423 179.285 176.870 -0.014 0.000 1.073 49 L CA 1.559 56.388 54.840 -0.018 0.000 0.748 49 L CB -0.759 41.294 42.059 -0.010 0.000 0.891 49 L HN 0.360 nan 8.230 nan 0.000 0.431 50 N N -0.464 118.231 118.700 -0.009 0.000 2.149 50 N HA -0.264 4.476 4.740 -0.000 0.000 0.188 50 N C 1.781 177.282 175.510 -0.015 0.000 1.019 50 N CA 1.176 54.219 53.050 -0.011 0.000 0.857 50 N CB -0.104 38.375 38.487 -0.014 0.000 0.997 50 N HN 0.373 nan 8.380 nan 0.000 0.426 51 E N 1.212 121.402 120.200 -0.016 0.000 2.153 51 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 51 E C 1.640 178.231 176.600 -0.016 0.000 0.988 51 E CA 0.765 57.156 56.400 -0.016 0.000 0.811 51 E CB 0.025 29.716 29.700 -0.014 0.000 0.746 51 E HN 0.567 nan 8.360 nan 0.000 0.466 52 I N -4.102 116.457 120.570 -0.018 0.000 3.812 52 I HA 0.405 4.575 4.170 -0.000 0.000 0.320 52 I C 1.025 177.131 176.117 -0.018 0.000 1.276 52 I CA 0.474 61.761 61.300 -0.020 0.000 1.164 52 I CB 0.474 38.456 38.000 -0.028 0.000 1.009 52 I HN 0.132 nan 8.210 nan 0.000 0.431 53 G N 1.316 110.109 108.800 -0.013 0.000 2.130 53 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.216 53 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.216 53 G C -0.100 174.807 174.900 0.013 0.000 0.999 53 G CA -0.029 45.069 45.100 -0.003 0.000 0.686 53 G HN 0.283 nan 8.290 nan 0.000 0.515 54 V N 1.251 121.170 119.914 0.008 0.000 2.347 54 V HA 0.749 4.869 4.120 -0.000 0.000 0.280 54 V C 0.986 177.111 176.094 0.052 0.000 1.021 54 V CA -0.381 61.939 62.300 0.034 0.000 0.847 54 V CB 1.102 32.914 31.823 -0.018 0.000 0.990 54 V HN 1.108 nan 8.190 nan 0.000 0.444 55 A N 4.597 127.476 122.820 0.099 0.000 2.466 55 A HA 0.584 4.904 4.320 -0.000 0.000 0.238 55 A C 0.646 178.311 177.584 0.136 0.000 1.074 55 A CA 0.359 52.462 52.037 0.110 0.000 0.774 55 A CB 0.170 19.294 19.000 0.207 0.000 1.015 55 A HN 1.010 nan 8.150 nan 0.000 0.498 56 T N -0.934 113.690 114.554 0.118 0.000 2.900 56 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 56 T C -0.931 173.854 174.700 0.140 0.000 1.044 56 T CA -0.592 61.578 62.100 0.117 0.000 0.995 56 T CB 1.329 70.242 68.868 0.075 0.000 1.072 56 T HN 0.870 nan 8.240 nan 0.000 0.473 57 L N 2.272 123.577 121.223 0.137 0.000 2.401 57 L HA 0.529 4.869 4.340 -0.000 0.000 0.263 57 L C -0.301 176.631 176.870 0.103 0.000 1.004 57 L CA -0.592 54.327 54.840 0.133 0.000 0.881 57 L CB 0.920 43.069 42.059 0.150 0.000 1.219 57 L HN 0.679 nan 8.230 nan 0.000 0.441 58 R N 3.516 124.093 120.500 0.128 0.000 2.265 58 R HA 0.789 5.129 4.340 -0.000 0.000 0.314 58 R C -0.519 175.845 176.300 0.107 0.000 1.053 58 R CA -0.241 55.941 56.100 0.138 0.000 0.931 58 R CB 1.270 31.691 30.300 0.202 0.000 1.024 58 R HN 0.694 nan 8.270 nan 0.000 0.457 59 A N 3.005 125.856 122.820 0.052 0.000 2.343 59 A HA 0.305 4.625 4.320 -0.000 0.000 0.316 59 A C -1.074 176.533 177.584 0.037 0.000 1.104 59 A CA -0.959 51.071 52.037 -0.013 0.000 0.768 59 A CB 1.101 20.057 19.000 -0.073 0.000 1.213 59 A HN 0.568 nan 8.150 nan 0.000 0.456 60 D N 3.339 123.764 120.400 0.043 0.000 2.343 60 D HA 0.298 4.938 4.640 -0.000 0.000 0.255 60 D C 0.580 176.886 176.300 0.011 0.000 1.187 60 D CA 0.248 54.326 54.000 0.131 0.000 0.875 60 D CB 0.711 41.544 40.800 0.054 0.000 1.136 60 D HN 0.383 nan 8.370 nan 0.000 0.469 61 M N 1.149 120.708 119.600 -0.068 0.000 2.114 61 M HA 0.095 4.575 4.480 -0.000 0.000 0.293 61 M C 0.422 176.684 176.300 -0.064 0.000 1.201 61 M CA -0.625 54.358 55.300 -0.527 0.000 1.107 61 M CB -0.025 31.339 32.600 -2.060 0.000 1.405 61 M HN 0.394 nan 8.290 nan 0.000 0.486 62 Y N 0.413 120.664 120.300 -0.080 0.000 2.895 62 Y HA 0.135 4.685 4.550 -0.000 0.000 0.334 62 Y C 1.253 177.418 175.900 0.442 0.000 1.261 62 Y CA 1.819 60.048 58.100 0.215 0.000 1.560 62 Y CB 0.161 38.812 38.460 0.318 0.000 1.253 62 Y HN 0.933 nan 8.280 nan 0.000 0.582 63 G N 3.018 111.907 108.800 0.148 0.000 2.162 63 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 63 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 63 G C -0.463 174.523 174.900 0.144 0.000 0.976 63 G CA 0.441 45.679 45.100 0.231 0.000 0.655 63 G HN 0.883 nan 8.290 nan 0.000 0.533 64 H N -1.177 117.971 119.070 0.131 0.000 2.747 64 H HA 0.605 5.161 4.556 -0.000 0.000 0.371 64 H C 1.012 176.333 175.328 -0.012 0.000 1.161 64 H CA 0.694 56.799 56.048 0.095 0.000 1.167 64 H CB 1.366 31.244 29.762 0.195 0.000 1.732 64 H HN 1.137 nan 8.280 nan 0.000 0.544 65 G N 1.360 110.181 108.800 0.035 0.000 2.634 65 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.309 65 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.309 65 G C 0.314 175.198 174.900 -0.027 0.000 1.265 65 G CA 0.692 45.780 45.100 -0.021 0.000 0.998 65 G HN 0.650 nan 8.290 nan 0.000 0.551 66 K N 0.750 121.147 120.400 -0.004 0.000 2.446 66 K HA 0.402 4.722 4.320 -0.000 0.000 0.203 66 K C 0.715 177.337 176.600 0.037 0.000 1.027 66 K CA 0.223 56.517 56.287 0.012 0.000 1.166 66 K CB 0.498 33.015 32.500 0.028 0.000 0.869 66 K HN 0.282 nan 8.250 nan 0.000 0.504 67 S N 1.255 116.963 115.700 0.013 0.000 2.632 67 S HA 0.115 4.585 4.470 -0.000 0.000 0.267 67 S C 0.074 174.618 174.600 -0.092 0.000 1.276 67 S CA -0.732 57.460 58.200 -0.014 0.000 0.998 67 S CB 0.820 64.013 63.200 -0.012 0.000 0.953 67 S HN 0.140 nan 8.310 nan 0.000 0.547 68 D N 0.692 120.999 120.400 -0.156 0.000 2.354 68 D HA 0.475 5.115 4.640 -0.000 0.000 0.238 68 D C 0.726 176.779 176.300 -0.413 0.000 1.250 68 D CA 1.092 54.956 54.000 -0.227 0.000 0.911 68 D CB 0.085 40.757 40.800 -0.213 0.000 1.163 68 D HN 0.826 nan 8.370 nan 0.000 0.456 69 G N 0.262 108.803 108.800 -0.432 0.000 2.705 69 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 69 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 69 G C -0.773 173.975 174.900 -0.254 0.000 1.285 69 G CA -0.760 43.944 45.100 -0.660 0.000 0.800 69 G HN 0.436 nan 8.290 nan 0.000 0.611 70 K N 0.885 121.281 120.400 -0.007 0.000 2.143 70 K HA 0.455 4.775 4.320 -0.000 0.000 0.272 70 K C 1.166 177.916 176.600 0.251 0.000 1.001 70 K CA -0.516 55.840 56.287 0.116 0.000 0.915 70 K CB 1.323 33.904 32.500 0.135 0.000 1.047 70 K HN 0.453 nan 8.250 nan 0.000 0.458 71 F N 3.562 123.548 119.950 0.061 0.000 2.087 71 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 71 F C 2.164 178.105 175.800 0.233 0.000 1.100 71 F CA 2.203 60.236 58.000 0.055 0.000 1.226 71 F CB -0.004 38.902 39.000 -0.157 0.000 0.983 71 F HN 0.746 nan 8.300 nan 0.000 0.479 72 E N -0.958 119.361 120.200 0.199 0.000 2.204 72 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 72 E C 0.966 177.578 176.600 0.021 0.000 0.990 72 E CA 1.551 58.005 56.400 0.090 0.000 0.821 72 E CB -0.603 29.198 29.700 0.167 0.000 0.750 72 E HN 0.445 nan 8.360 nan 0.000 0.477 73 D N 1.161 121.640 120.400 0.133 0.000 2.339 73 D HA -0.017 4.623 4.640 -0.000 0.000 0.217 73 D C 0.462 176.771 176.300 0.016 0.000 1.050 73 D CA 0.161 54.233 54.000 0.120 0.000 0.856 73 D CB -0.201 40.756 40.800 0.261 0.000 0.922 73 D HN 0.450 nan 8.370 nan 0.000 0.518 74 H N 0.534 119.585 119.070 -0.031 0.000 2.551 74 H HA 0.373 4.929 4.556 0.000 0.000 0.358 74 H C -0.056 175.179 175.328 -0.156 0.000 1.151 74 H CA 0.096 56.093 56.048 -0.084 0.000 1.374 74 H CB 1.159 31.065 29.762 0.240 0.000 1.473 74 H HN -0.073 nan 8.280 nan 0.000 0.574 75 T N 0.149 114.513 114.554 -0.318 0.000 2.812 75 T HA 0.290 4.640 4.350 -0.000 0.000 0.294 75 T C 1.283 175.729 174.700 -0.425 0.000 1.159 75 T CA -1.011 60.770 62.100 -0.533 0.000 1.008 75 T CB 0.988 69.573 68.868 -0.471 0.000 1.289 75 T HN 0.519 nan 8.240 nan 0.000 0.514 76 L N -0.132 120.747 121.223 -0.572 0.000 2.201 76 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 76 L C 2.196 179.111 176.870 0.076 0.000 1.105 76 L CA 0.933 55.607 54.840 -0.277 0.000 0.775 76 L CB -0.517 41.322 42.059 -0.368 0.000 0.913 76 L HN 0.551 nan 8.230 nan 0.000 0.440 77 F N 0.782 120.639 119.950 -0.155 0.000 2.113 77 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 77 F C 2.458 178.251 175.800 -0.011 0.000 1.103 77 F CA 1.024 58.981 58.000 -0.071 0.000 1.248 77 F CB -0.785 38.162 39.000 -0.089 0.000 0.999 77 F HN 0.014 nan 8.300 nan 0.000 0.475 78 K N -1.230 119.270 120.400 0.166 0.000 2.026 78 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 78 K C 2.047 178.826 176.600 0.298 0.000 1.048 78 K CA 1.741 58.112 56.287 0.140 0.000 0.929 78 K CB -0.548 31.912 32.500 -0.067 0.000 0.713 78 K HN 0.167 nan 8.250 nan 0.000 0.439 79 W N 1.567 122.894 121.300 0.045 0.000 2.338 79 W HA -0.112 4.549 4.660 0.000 0.000 0.304 79 W C 1.909 178.441 176.519 0.021 0.000 1.212 79 W CA 0.834 58.205 57.345 0.043 0.000 1.264 79 W CB -0.851 28.623 29.460 0.023 0.000 1.142 79 W HN 0.021 nan 8.180 nan 0.000 0.512 80 L N -0.844 120.527 121.223 0.246 0.000 2.056 80 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 80 L C 2.366 179.288 176.870 0.085 0.000 1.078 80 L CA 1.664 56.582 54.840 0.131 0.000 0.749 80 L CB -1.403 40.717 42.059 0.102 0.000 0.901 80 L HN -0.104 nan 8.230 nan 0.000 0.433 81 T N -0.197 114.411 114.554 0.090 0.000 2.665 81 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 81 T C 1.583 176.318 174.700 0.058 0.000 1.035 81 T CA 2.106 64.243 62.100 0.062 0.000 1.151 81 T CB -0.531 68.375 68.868 0.064 0.000 0.862 81 T HN 0.451 nan 8.240 nan 0.000 0.438 82 N N 0.552 119.294 118.700 0.069 0.000 2.084 82 N HA -0.024 4.716 4.740 -0.000 0.000 0.190 82 N C 1.903 177.410 175.510 -0.006 0.000 1.030 82 N CA 1.154 54.219 53.050 0.026 0.000 0.849 82 N CB -0.297 38.179 38.487 -0.017 0.000 1.012 82 N HN 0.320 nan 8.380 nan 0.000 0.423 83 I N 1.223 121.789 120.570 -0.007 0.000 2.286 83 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 83 I C 2.020 178.146 176.117 0.015 0.000 1.115 83 I CA 0.866 62.159 61.300 -0.012 0.000 1.392 83 I CB -0.263 37.733 38.000 -0.007 0.000 1.065 83 I HN 0.163 nan 8.210 nan 0.000 0.418 84 L N 0.619 121.858 121.223 0.026 0.000 2.079 84 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 84 L C 2.875 179.765 176.870 0.034 0.000 1.081 84 L CA 1.417 56.275 54.840 0.029 0.000 0.752 84 L CB -0.796 41.279 42.059 0.027 0.000 0.896 84 L HN 0.275 nan 8.230 nan 0.000 0.433 85 A N -0.396 122.445 122.820 0.034 0.000 1.902 85 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 85 A C 2.323 179.946 177.584 0.066 0.000 1.181 85 A CA 1.687 53.751 52.037 0.045 0.000 0.623 85 A CB -0.705 18.316 19.000 0.035 0.000 0.818 85 A HN 0.204 nan 8.150 nan 0.000 0.443 86 V N -0.508 119.432 119.914 0.044 0.000 2.358 86 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 86 V C 2.561 178.720 176.094 0.108 0.000 1.047 86 V CA 1.837 64.176 62.300 0.065 0.000 1.035 86 V CB -0.661 31.170 31.823 0.013 0.000 0.658 86 V HN 0.362 nan 8.190 nan 0.000 0.452 87 V N 0.279 120.231 119.914 0.064 0.000 2.343 87 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 87 V C 2.277 178.395 176.094 0.041 0.000 1.051 87 V CA 2.194 64.522 62.300 0.047 0.000 1.036 87 V CB -0.685 31.155 31.823 0.029 0.000 0.654 87 V HN 0.559 nan 8.190 nan 0.000 0.451 88 D N -1.201 119.230 120.400 0.051 0.000 2.144 88 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 88 D C 1.886 178.214 176.300 0.046 0.000 0.984 88 D CA 1.421 55.444 54.000 0.037 0.000 0.834 88 D CB -0.255 40.570 40.800 0.041 0.000 0.955 88 D HN 0.615 nan 8.370 nan 0.000 0.465 89 Y N 1.494 121.783 120.300 -0.018 0.000 2.163 89 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 89 Y C 2.244 178.120 175.900 -0.040 0.000 1.136 89 Y CA 1.792 59.880 58.100 -0.020 0.000 1.147 89 Y CB -0.294 38.161 38.460 -0.008 0.000 0.987 89 Y HN -0.059 nan 8.280 nan 0.000 0.509 90 A N 0.383 123.192 122.820 -0.019 0.000 1.969 90 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 90 A C 2.136 179.584 177.584 -0.227 0.000 1.169 90 A CA 1.696 53.652 52.037 -0.135 0.000 0.635 90 A CB -0.557 18.444 19.000 0.003 0.000 0.810 90 A HN 0.531 nan 8.150 nan 0.000 0.445 91 K N -0.393 119.915 120.400 -0.153 0.000 2.362 91 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 91 K C 1.353 177.845 176.600 -0.180 0.000 1.046 91 K CA 1.213 57.416 56.287 -0.140 0.000 0.952 91 K CB -0.040 32.411 32.500 -0.081 0.000 0.753 91 K HN 0.400 nan 8.250 nan 0.000 0.466 92 K N 0.341 120.599 120.400 -0.238 0.000 2.374 92 K HA 0.156 4.476 4.320 -0.000 0.000 0.196 92 K C -0.118 176.309 176.600 -0.290 0.000 1.023 92 K CA -0.114 56.036 56.287 -0.229 0.000 1.103 92 K CB 0.400 32.770 32.500 -0.216 0.000 0.848 92 K HN 0.025 nan 8.250 nan 0.000 0.528 93 L N 1.998 122.981 121.223 -0.399 0.000 2.361 93 L HA 0.009 4.349 4.340 -0.000 0.000 0.278 93 L C 0.741 177.372 176.870 -0.397 0.000 1.113 93 L CA -0.323 54.243 54.840 -0.457 0.000 0.849 93 L CB 0.698 42.332 42.059 -0.709 0.000 1.155 93 L HN 0.047 nan 8.230 nan 0.000 0.452 94 D N 2.441 122.719 120.400 -0.203 0.000 2.178 94 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 94 D C 1.774 178.028 176.300 -0.077 0.000 0.974 94 D CA 1.313 55.250 54.000 -0.106 0.000 0.841 94 D CB 0.077 40.868 40.800 -0.015 0.000 0.953 94 D HN 0.619 nan 8.370 nan 0.000 0.478 95 F N 0.162 120.097 119.950 -0.025 0.000 2.407 95 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 95 F C 0.760 176.557 175.800 -0.004 0.000 1.097 95 F CA -0.115 57.879 58.000 -0.010 0.000 1.422 95 F CB -0.901 38.098 39.000 -0.002 0.000 1.067 95 F HN -0.341 nan 8.300 nan 0.000 0.539 96 V N 2.668 122.237 119.914 -0.575 0.000 2.572 96 V HA 0.105 4.225 4.120 -0.000 0.000 0.291 96 V C 1.244 177.270 176.094 -0.114 0.000 1.039 96 V CA 0.492 62.583 62.300 -0.350 0.000 1.055 96 V CB 0.866 32.389 31.823 -0.499 0.000 0.969 96 V HN 0.610 nan 8.190 nan 0.000 0.482 97 T N 1.574 116.124 114.554 -0.006 0.000 3.523 97 T HA 0.149 4.499 4.350 -0.000 0.000 0.216 97 T C 0.277 174.961 174.700 -0.026 0.000 0.922 97 T CA -0.122 61.979 62.100 0.000 0.000 1.558 97 T CB 0.079 68.975 68.868 0.046 0.000 1.424 97 T HN 0.550 nan 8.240 nan 0.000 0.452 98 D N 1.037 121.436 120.400 -0.001 0.000 2.193 98 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 98 D C -0.515 175.727 176.300 -0.096 0.000 1.034 98 D CA -0.365 53.576 54.000 -0.098 0.000 0.902 98 D CB 1.730 42.430 40.800 -0.166 0.000 1.182 98 D HN 0.424 nan 8.370 nan 0.000 0.436 99 I N 1.681 122.137 120.570 -0.190 0.000 2.404 99 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 99 I C -0.620 175.376 176.117 -0.202 0.000 0.992 99 I CA -0.739 60.508 61.300 -0.088 0.000 1.149 99 I CB 0.851 38.823 38.000 -0.046 0.000 1.315 99 I HN 0.193 nan 8.210 nan 0.000 0.446 100 Y N 5.032 125.368 120.300 0.059 0.000 2.587 100 Y HA 0.685 5.235 4.550 -0.000 0.000 0.337 100 Y C -0.011 175.921 175.900 0.053 0.000 1.065 100 Y CA -0.878 57.266 58.100 0.073 0.000 1.126 100 Y CB 2.020 40.533 38.460 0.089 0.000 1.279 100 Y HN 0.356 nan 8.280 nan 0.000 0.489 101 M N 1.382 121.107 119.600 0.207 0.000 2.518 101 M HA 0.795 5.275 4.480 -0.000 0.000 0.300 101 M C -1.203 175.150 176.300 0.089 0.000 1.175 101 M CA -0.771 54.593 55.300 0.108 0.000 0.890 101 M CB 2.624 35.239 32.600 0.024 0.000 1.710 101 M HN 0.723 nan 8.290 nan 0.000 0.453 102 A N 1.021 123.880 122.820 0.064 0.000 2.539 102 A HA 1.026 5.346 4.320 -0.000 0.000 0.296 102 A C -0.868 176.744 177.584 0.047 0.000 1.073 102 A CA -0.547 51.520 52.037 0.050 0.000 0.700 102 A CB 2.050 21.085 19.000 0.059 0.000 1.296 102 A HN 0.950 nan 8.150 nan 0.000 0.405 103 G N 0.026 108.863 108.800 0.061 0.000 2.667 103 G HA2 0.526 4.486 3.960 -0.000 0.000 0.294 103 G HA3 0.526 4.486 3.960 -0.000 0.000 0.294 103 G C -1.777 173.216 174.900 0.154 0.000 1.467 103 G CA -0.491 44.662 45.100 0.089 0.000 0.852 103 G HN 0.945 nan 8.290 nan 0.000 0.521 104 H N 1.140 120.268 119.070 0.097 0.000 2.459 104 H HA 0.613 5.169 4.556 -0.000 0.000 0.332 104 H C 0.853 176.238 175.328 0.095 0.000 1.094 104 H CA 0.756 56.865 56.048 0.102 0.000 1.224 104 H CB 1.798 31.675 29.762 0.190 0.000 1.449 104 H HN 0.884 nan 8.280 nan 0.000 0.484 105 S N 2.720 118.145 115.700 -0.458 0.000 4.140 105 S HA -0.387 4.083 4.470 -0.000 0.000 0.618 105 S C 1.791 176.371 174.600 -0.033 0.000 1.896 105 S CA 1.896 59.928 58.200 -0.281 0.000 4.240 105 S CB -1.385 61.675 63.200 -0.234 0.000 0.208 105 S HN 0.913 nan 8.310 nan 0.000 0.487 106 Q N 0.973 120.813 119.800 0.067 0.000 2.181 106 Q HA -0.061 4.279 4.340 -0.000 0.000 0.205 106 Q C 2.103 178.191 176.000 0.146 0.000 0.980 106 Q CA 2.136 57.980 55.803 0.067 0.000 0.862 106 Q CB -1.039 27.727 28.738 0.046 0.000 0.905 106 Q HN 0.768 nan 8.270 nan 0.000 0.429 107 G N -0.504 108.433 108.800 0.228 0.000 2.422 107 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 107 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 107 G C 1.244 176.196 174.900 0.088 0.000 1.140 107 G CA 0.572 45.789 45.100 0.196 0.000 0.775 107 G HN 0.514 nan 8.290 nan 0.000 0.545 108 G N 0.861 109.689 108.800 0.047 0.000 2.403 108 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 108 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 108 G C 1.718 176.600 174.900 -0.029 0.000 1.154 108 G CA 0.971 46.074 45.100 0.004 0.000 0.784 108 G HN 0.412 nan 8.290 nan 0.000 0.538 109 L N 1.301 122.499 121.223 -0.042 0.000 2.012 109 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 109 L C 2.789 179.603 176.870 -0.093 0.000 1.073 109 L CA 2.616 57.398 54.840 -0.097 0.000 0.748 109 L CB -0.865 41.133 42.059 -0.103 0.000 0.891 109 L HN 0.150 nan 8.230 nan 0.000 0.431 110 S N -0.566 115.127 115.700 -0.012 0.000 2.370 110 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 110 S C 2.003 176.590 174.600 -0.021 0.000 1.033 110 S CA 1.657 59.870 58.200 0.022 0.000 1.011 110 S CB -0.753 62.567 63.200 0.200 0.000 0.852 110 S HN 0.585 nan 8.310 nan 0.000 0.457 111 V N -0.143 119.759 119.914 -0.021 0.000 2.515 111 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 111 V C 1.936 177.977 176.094 -0.088 0.000 1.058 111 V CA 1.461 63.733 62.300 -0.046 0.000 1.064 111 V CB -0.990 30.812 31.823 -0.035 0.000 0.675 111 V HN 0.382 nan 8.190 nan 0.000 0.461 112 M N 0.163 119.712 119.600 -0.084 0.000 2.108 112 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 112 M C 2.201 178.468 176.300 -0.056 0.000 1.066 112 M CA 2.207 57.471 55.300 -0.060 0.000 1.107 112 M CB -0.571 31.994 32.600 -0.058 0.000 1.356 112 M HN 0.346 nan 8.290 nan 0.000 0.406 113 L N -0.601 120.518 121.223 -0.173 0.000 2.044 113 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 113 L C 2.846 179.744 176.870 0.046 0.000 1.075 113 L CA 1.106 55.780 54.840 -0.276 0.000 0.747 113 L CB -1.018 40.663 42.059 -0.631 0.000 0.903 113 L HN 0.273 nan 8.230 nan 0.000 0.435 114 A N 0.167 122.985 122.820 -0.004 0.000 1.969 114 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 114 A C 2.533 180.141 177.584 0.040 0.000 1.169 114 A CA 1.516 53.578 52.037 0.041 0.000 0.635 114 A CB -0.602 18.406 19.000 0.014 0.000 0.810 114 A HN 0.386 nan 8.150 nan 0.000 0.445 115 A N 0.022 122.817 122.820 -0.042 0.000 1.902 115 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 115 A C 2.494 180.103 177.584 0.042 0.000 1.181 115 A CA 2.007 53.956 52.037 -0.147 0.000 0.623 115 A CB -0.986 17.671 19.000 -0.572 0.000 0.818 115 A HN 1.012 nan 8.150 nan 0.000 0.443 116 A N -0.327 122.587 122.820 0.156 0.000 1.883 116 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 116 A C 2.235 179.946 177.584 0.211 0.000 1.186 116 A CA 1.921 54.137 52.037 0.299 0.000 0.624 116 A CB -0.591 18.622 19.000 0.354 0.000 0.822 116 A HN 0.534 nan 8.150 nan 0.000 0.444 117 M N -0.652 119.068 119.600 0.200 0.000 2.279 117 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 117 M C 0.552 176.908 176.300 0.093 0.000 1.062 117 M CA 1.041 56.419 55.300 0.130 0.000 1.099 117 M CB -0.051 32.636 32.600 0.144 0.000 1.394 117 M HN 0.241 nan 8.290 nan 0.000 0.426 118 E N 0.236 120.499 120.200 0.104 0.000 2.609 118 E HA 0.074 4.424 4.350 -0.000 0.000 0.208 118 E C 1.112 177.789 176.600 0.129 0.000 1.013 118 E CA -0.063 56.388 56.400 0.085 0.000 1.093 118 E CB 0.122 29.857 29.700 0.059 0.000 1.129 118 E HN 0.572 nan 8.360 nan 0.000 0.450 119 R N 0.939 121.542 120.500 0.171 0.000 2.120 119 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 119 R C 1.139 177.510 176.300 0.119 0.000 1.123 119 R CA 1.662 57.908 56.100 0.243 0.000 0.975 119 R CB -0.411 30.015 30.300 0.210 0.000 0.866 119 R HN -0.027 nan 8.270 nan 0.000 0.446 120 D N 1.011 121.449 120.400 0.063 0.000 2.264 120 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 120 D C 1.649 177.955 176.300 0.011 0.000 0.966 120 D CA 0.769 54.782 54.000 0.021 0.000 0.864 120 D CB 0.032 40.837 40.800 0.008 0.000 0.933 120 D HN 0.330 nan 8.370 nan 0.000 0.499 121 I N 0.115 120.701 120.570 0.027 0.000 3.883 121 I HA 0.100 4.270 4.170 -0.000 0.000 0.305 121 I C 0.719 176.829 176.117 -0.012 0.000 1.247 121 I CA -0.209 61.089 61.300 -0.003 0.000 1.350 121 I CB 0.042 38.042 38.000 0.000 0.000 1.194 121 I HN -0.099 nan 8.210 nan 0.000 0.441 122 I N 2.280 122.883 120.570 0.055 0.000 2.312 122 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 122 I C 1.472 177.638 176.117 0.082 0.000 1.031 122 I CA 0.113 61.444 61.300 0.051 0.000 1.293 122 I CB 1.311 39.364 38.000 0.089 0.000 1.403 122 I HN 0.152 nan 8.210 nan 0.000 0.484 123 K N 5.067 125.370 120.400 -0.161 0.000 2.167 123 K HA 0.225 4.545 4.320 -0.000 0.000 0.203 123 K C 0.484 177.123 176.600 0.066 0.000 1.052 123 K CA 0.823 56.997 56.287 -0.189 0.000 0.956 123 K CB 0.505 32.666 32.500 -0.564 0.000 0.735 123 K HN 0.784 nan 8.250 nan 0.000 0.451 124 A N 0.217 123.183 122.820 0.245 0.000 2.610 124 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 124 A C -2.178 175.684 177.584 0.465 0.000 1.086 124 A CA -0.826 51.515 52.037 0.507 0.000 0.677 124 A CB 1.336 20.687 19.000 0.585 0.000 1.278 124 A HN 0.116 nan 8.150 nan 0.000 0.414 125 L N 0.489 121.933 121.223 0.368 0.000 2.431 125 L HA 0.823 5.163 4.340 -0.000 0.000 0.266 125 L C -1.651 175.213 176.870 -0.011 0.000 0.978 125 L CA -0.222 54.661 54.840 0.072 0.000 0.822 125 L CB 1.651 43.571 42.059 -0.232 0.000 1.310 125 L HN 0.569 nan 8.230 nan 0.000 0.409 126 I N 5.884 126.434 120.570 -0.035 0.000 2.623 126 I HA 0.358 4.528 4.170 -0.000 0.000 0.275 126 I C -2.423 173.660 176.117 -0.057 0.000 1.108 126 I CA -1.408 59.830 61.300 -0.104 0.000 1.120 126 I CB 1.532 39.497 38.000 -0.059 0.000 1.249 126 I HN 0.445 nan 8.210 nan 0.000 0.500 127 P HA 0.319 nan 4.420 nan 0.000 0.292 127 P C -0.703 176.605 177.300 0.013 0.000 1.326 127 P CA -0.197 62.893 63.100 -0.017 0.000 0.787 127 P CB 0.707 32.399 31.700 -0.013 0.000 0.903 128 L N 2.638 123.896 121.223 0.058 0.000 2.261 128 L HA 0.245 4.585 4.340 -0.000 0.000 0.289 128 L C 0.504 177.401 176.870 0.044 0.000 1.059 128 L CA -0.432 54.494 54.840 0.143 0.000 0.816 128 L CB 0.148 42.386 42.059 0.298 0.000 1.191 128 L HN 0.396 nan 8.230 nan 0.000 0.431 129 S N 2.392 118.075 115.700 -0.028 0.000 3.447 129 S HA -0.106 4.364 4.470 -0.000 0.000 0.371 129 S C -2.079 172.372 174.600 -0.248 0.000 0.951 129 S CA -0.260 57.717 58.200 -0.371 0.000 1.269 129 S CB -1.547 61.354 63.200 -0.498 0.000 0.919 129 S HN 0.541 nan 8.310 nan 0.000 0.516 130 P HA 0.291 nan 4.420 nan 0.000 0.271 130 P C -0.009 177.298 177.300 0.012 0.000 1.216 130 P CA -0.138 62.943 63.100 -0.032 0.000 0.771 130 P CB 0.796 32.496 31.700 -0.001 0.000 0.864 131 A N 3.338 126.147 122.820 -0.018 0.000 3.033 131 A HA 0.337 4.657 4.320 -0.000 0.000 0.250 131 A C 1.736 179.311 177.584 -0.015 0.000 1.633 131 A CA 0.201 52.237 52.037 -0.003 0.000 1.290 131 A CB -1.236 17.744 19.000 -0.034 0.000 1.048 131 A HN 0.562 nan 8.150 nan 0.000 0.648 132 A N 0.162 122.981 122.820 -0.002 0.000 2.121 132 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 132 A C 1.730 179.332 177.584 0.031 0.000 1.154 132 A CA 1.090 53.068 52.037 -0.099 0.000 0.679 132 A CB -0.267 18.557 19.000 -0.294 0.000 0.795 132 A HN 0.546 nan 8.150 nan 0.000 0.458 133 M N -0.616 119.053 119.600 0.115 0.000 2.561 133 M HA 0.209 4.688 4.480 -0.000 0.000 0.238 133 M C 1.562 177.892 176.300 0.050 0.000 1.131 133 M CA 0.152 55.524 55.300 0.121 0.000 1.046 133 M CB -1.040 31.625 32.600 0.109 0.000 1.532 133 M HN 0.401 nan 8.290 nan 0.000 0.497 134 I N 1.300 121.876 120.570 0.010 0.000 2.113 134 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 134 I C -0.512 175.614 176.117 0.015 0.000 1.064 134 I CA 2.049 63.349 61.300 0.000 0.000 1.320 134 I CB -1.576 36.409 38.000 -0.026 0.000 1.028 134 I HN 0.178 nan 8.210 nan 0.000 0.406 135 P HA -0.187 nan 4.420 nan 0.000 0.215 135 P C 1.214 178.531 177.300 0.028 0.000 1.157 135 P CA 1.518 64.614 63.100 -0.006 0.000 0.863 135 P CB -0.165 31.521 31.700 -0.023 0.000 0.787 136 E N -0.281 119.945 120.200 0.043 0.000 2.107 136 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 136 E C 1.986 178.604 176.600 0.030 0.000 0.982 136 E CA 1.019 57.445 56.400 0.043 0.000 0.809 136 E CB -1.043 28.689 29.700 0.055 0.000 0.756 136 E HN 0.246 nan 8.360 nan 0.000 0.459 137 I N 1.811 122.399 120.570 0.030 0.000 2.394 137 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 137 I C 2.642 178.774 176.117 0.024 0.000 1.136 137 I CA 0.853 62.161 61.300 0.012 0.000 1.425 137 I CB -0.271 37.736 38.000 0.011 0.000 1.079 137 I HN 0.135 nan 8.210 nan 0.000 0.425 138 A N 0.959 123.829 122.820 0.083 0.000 1.969 138 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 138 A C 2.367 180.037 177.584 0.142 0.000 1.169 138 A CA 1.243 53.395 52.037 0.192 0.000 0.635 138 A CB -0.482 18.634 19.000 0.193 0.000 0.810 138 A HN 0.316 nan 8.150 nan 0.000 0.445 139 R N -0.560 119.980 120.500 0.068 0.000 2.148 139 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 139 R C 2.026 178.331 176.300 0.010 0.000 1.103 139 R CA 1.659 57.786 56.100 0.046 0.000 0.983 139 R CB -0.421 29.898 30.300 0.031 0.000 0.874 139 R HN 0.728 nan 8.270 nan 0.000 0.451 140 T N -3.717 110.821 114.554 -0.028 0.000 3.107 140 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 140 T C 1.110 175.702 174.700 -0.180 0.000 1.096 140 T CA 0.480 62.535 62.100 -0.076 0.000 1.012 140 T CB 0.931 69.761 68.868 -0.064 0.000 0.977 140 T HN 0.336 nan 8.240 nan 0.000 0.527 141 G N 0.663 109.275 108.800 -0.312 0.000 2.173 141 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.174 141 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.174 141 G C -0.400 173.829 174.900 -1.118 0.000 1.025 141 G CA -0.007 44.585 45.100 -0.847 0.000 0.706 141 G HN 0.862 nan 8.290 nan 0.000 0.499 142 E N -0.859 118.976 120.200 -0.610 0.000 2.383 142 E HA 0.760 5.110 4.350 -0.000 0.000 0.275 142 E C -1.612 175.076 176.600 0.147 0.000 0.918 142 E CA -1.209 55.033 56.400 -0.262 0.000 0.764 142 E CB 1.854 31.476 29.700 -0.131 0.000 1.252 142 E HN 0.570 nan 8.360 nan 0.000 0.449 143 L N 5.151 126.563 121.223 0.315 0.000 2.491 143 L HA 0.380 4.720 4.340 -0.000 0.000 0.267 143 L C -0.909 176.096 176.870 0.226 0.000 0.971 143 L CA -0.229 54.766 54.840 0.259 0.000 0.857 143 L CB 1.199 43.449 42.059 0.318 0.000 1.226 143 L HN 0.904 nan 8.230 nan 0.000 0.408 144 L N 6.640 127.892 121.223 0.048 0.000 3.854 144 L HA -0.281 4.059 4.340 -0.000 0.000 0.460 144 L C 1.240 178.256 176.870 0.243 0.000 1.228 144 L CA 1.051 55.921 54.840 0.051 0.000 0.760 144 L CB -1.707 40.227 42.059 -0.209 0.000 1.597 144 L HN 1.166 nan 8.230 nan 0.000 0.852 145 G N -1.032 107.846 108.800 0.131 0.000 2.234 145 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 145 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 145 G C -0.187 174.734 174.900 0.036 0.000 0.997 145 G CA 0.120 45.264 45.100 0.073 0.000 0.623 145 G HN 0.338 nan 8.290 nan 0.000 0.514 146 L N 1.675 122.953 121.223 0.091 0.000 2.295 146 L HA 0.777 5.117 4.340 -0.000 0.000 0.285 146 L C 0.184 177.118 176.870 0.107 0.000 1.035 146 L CA -0.746 54.115 54.840 0.034 0.000 0.806 146 L CB 1.004 43.035 42.059 -0.046 0.000 1.214 146 L HN 0.140 nan 8.230 nan 0.000 0.426 147 K N 4.949 125.363 120.400 0.022 0.000 2.110 147 K HA 0.680 5.000 4.320 -0.000 0.000 0.263 147 K C -1.265 175.347 176.600 0.019 0.000 0.975 147 K CA -0.399 55.835 56.287 -0.087 0.000 0.895 147 K CB 1.407 33.847 32.500 -0.100 0.000 1.060 147 K HN 0.568 nan 8.250 nan 0.000 0.448 148 F N -1.764 118.189 119.950 0.005 0.000 2.817 148 F HA 0.267 4.794 4.527 -0.000 0.000 0.317 148 F C -1.197 174.608 175.800 0.009 0.000 1.168 148 F CA -1.532 56.472 58.000 0.007 0.000 0.911 148 F CB 0.581 39.595 39.000 0.023 0.000 1.337 148 F HN 0.270 nan 8.300 nan 0.000 0.464 149 D N 2.881 123.442 120.400 0.268 0.000 2.325 149 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 149 D C -1.765 174.701 176.300 0.277 0.000 1.196 149 D CA -2.382 51.710 54.000 0.154 0.000 0.866 149 D CB 1.512 42.385 40.800 0.121 0.000 1.101 149 D HN 0.368 nan 8.370 nan 0.000 0.476 150 P HA 0.011 nan 4.420 nan 0.000 0.245 150 P C 0.496 177.885 177.300 0.147 0.000 1.212 150 P CA 0.384 63.621 63.100 0.227 0.000 0.774 150 P CB 0.837 32.585 31.700 0.080 0.000 0.999 151 E N 0.039 120.298 120.200 0.098 0.000 2.175 151 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 151 E C 0.525 177.160 176.600 0.060 0.000 0.934 151 E CA 0.574 57.012 56.400 0.064 0.000 0.870 151 E CB -0.253 29.471 29.700 0.040 0.000 0.838 151 E HN 0.313 nan 8.360 nan 0.000 0.474 152 N N 1.783 120.524 118.700 0.068 0.000 2.949 152 N HA 0.236 4.976 4.740 -0.000 0.000 0.243 152 N C -0.262 175.290 175.510 0.070 0.000 1.113 152 N CA -0.023 53.060 53.050 0.054 0.000 0.980 152 N CB 0.926 39.439 38.487 0.043 0.000 1.256 152 N HN 0.068 nan 8.380 nan 0.000 0.508 153 I N 2.184 122.786 120.570 0.053 0.000 2.556 153 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 153 I C -1.684 174.428 176.117 -0.008 0.000 1.114 153 I CA -1.342 59.972 61.300 0.024 0.000 1.418 153 I CB 0.272 38.253 38.000 -0.031 0.000 1.394 153 I HN 0.076 nan 8.210 nan 0.000 0.552 154 P HA 0.029 nan 4.420 nan 0.000 0.269 154 P C -0.028 177.252 177.300 -0.034 0.000 1.209 154 P CA -0.165 62.925 63.100 -0.016 0.000 0.776 154 P CB 0.552 32.246 31.700 -0.010 0.000 0.876 155 D N 0.367 120.759 120.400 -0.013 0.000 2.144 155 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 155 D C 0.463 176.758 176.300 -0.009 0.000 0.984 155 D CA 1.537 55.530 54.000 -0.012 0.000 0.834 155 D CB 0.313 41.113 40.800 0.001 0.000 0.955 155 D HN 0.526 nan 8.370 nan 0.000 0.465 156 E N -0.340 119.860 120.200 0.001 0.000 2.321 156 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 156 E C -1.427 175.191 176.600 0.030 0.000 0.902 156 E CA -0.487 55.927 56.400 0.024 0.000 0.758 156 E CB 1.479 31.202 29.700 0.039 0.000 1.213 156 E HN -0.115 nan 8.360 nan 0.000 0.426 157 L N 3.340 124.606 121.223 0.070 0.000 2.296 157 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 157 L C -0.942 176.009 176.870 0.135 0.000 1.023 157 L CA -0.859 54.035 54.840 0.090 0.000 0.812 157 L CB 1.454 43.618 42.059 0.174 0.000 1.223 157 L HN 0.436 nan 8.230 nan 0.000 0.421 158 D N 3.380 123.782 120.400 0.004 0.000 2.462 158 D HA 0.758 5.398 4.640 -0.000 0.000 0.245 158 D C -0.352 175.836 176.300 -0.187 0.000 1.122 158 D CA 0.098 54.094 54.000 -0.007 0.000 0.864 158 D CB 2.055 42.855 40.800 -0.000 0.000 1.098 158 D HN 0.686 nan 8.370 nan 0.000 0.541 159 A N 1.190 123.860 122.820 -0.249 0.000 2.573 159 A HA 0.584 4.904 4.320 -0.000 0.000 0.310 159 A C -1.313 176.136 177.584 -0.223 0.000 1.142 159 A CA -0.836 50.844 52.037 -0.594 0.000 0.620 159 A CB 0.548 18.687 19.000 -1.435 0.000 1.382 159 A HN 0.405 nan 8.150 nan 0.000 0.545 160 W N 0.088 121.439 121.300 0.086 0.000 5.721 160 W HA -0.124 4.536 4.660 0.000 0.000 0.406 160 W C 0.210 176.733 176.519 0.008 0.000 1.576 160 W CA 1.627 59.026 57.345 0.090 0.000 0.977 160 W CB -1.824 27.758 29.460 0.202 0.000 2.771 160 W HN 1.520 nan 8.180 nan 0.000 1.435 161 D N -0.213 120.243 120.400 0.093 0.000 2.746 161 D HA -0.077 4.563 4.640 -0.000 0.000 0.241 161 D C 1.096 177.410 176.300 0.023 0.000 1.140 161 D CA 2.937 56.965 54.000 0.045 0.000 0.707 161 D CB -1.092 39.743 40.800 0.057 0.000 1.034 161 D HN 1.379 nan 8.370 nan 0.000 0.423 162 G N 0.086 108.895 108.800 0.015 0.000 2.132 162 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.228 162 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.228 162 G C 0.438 175.347 174.900 0.016 0.000 1.000 162 G CA 0.409 45.513 45.100 0.007 0.000 0.693 162 G HN 0.695 nan 8.290 nan 0.000 0.515 163 R N -0.437 120.102 120.500 0.065 0.000 2.782 163 R HA 0.770 5.110 4.340 -0.000 0.000 0.258 163 R C 0.037 176.483 176.300 0.244 0.000 1.055 163 R CA -0.678 55.471 56.100 0.082 0.000 1.065 163 R CB 1.074 31.316 30.300 -0.098 0.000 1.172 163 R HN 0.188 nan 8.270 nan 0.000 0.510 164 K N 1.074 121.669 120.400 0.325 0.000 2.422 164 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 164 K C -1.585 175.258 176.600 0.405 0.000 0.933 164 K CA -0.943 55.531 56.287 0.312 0.000 0.798 164 K CB 2.177 34.792 32.500 0.192 0.000 1.238 164 K HN 0.134 nan 8.250 nan 0.000 0.428 165 L N 2.117 123.525 121.223 0.307 0.000 2.476 165 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 165 L C -1.197 175.710 176.870 0.061 0.000 0.965 165 L CA -0.645 54.281 54.840 0.144 0.000 0.845 165 L CB 1.437 43.581 42.059 0.142 0.000 1.259 165 L HN 0.361 nan 8.230 nan 0.000 0.403 166 K N 2.723 123.125 120.400 0.003 0.000 2.355 166 K HA 0.298 4.618 4.320 -0.000 0.000 0.270 166 K C 1.175 177.749 176.600 -0.044 0.000 1.003 166 K CA 0.505 56.785 56.287 -0.012 0.000 0.957 166 K CB 0.843 33.332 32.500 -0.018 0.000 0.939 166 K HN 0.855 nan 8.250 nan 0.000 0.482 167 G N 2.213 110.978 108.800 -0.059 0.000 2.498 167 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 167 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 167 G C 1.131 175.969 174.900 -0.103 0.000 1.119 167 G CA 0.269 45.307 45.100 -0.103 0.000 0.766 167 G HN 0.510 nan 8.290 nan 0.000 0.552 168 N N -0.075 118.569 118.700 -0.093 0.000 2.205 168 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 168 N C 1.647 177.042 175.510 -0.191 0.000 1.015 168 N CA 0.979 53.950 53.050 -0.132 0.000 0.862 168 N CB -0.496 37.918 38.487 -0.123 0.000 0.986 168 N HN 0.577 nan 8.380 nan 0.000 0.429 169 Y N 1.403 121.525 120.300 -0.296 0.000 2.114 169 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 169 Y C 2.164 177.871 175.900 -0.322 0.000 1.165 169 Y CA 1.463 59.337 58.100 -0.376 0.000 1.148 169 Y CB -0.143 38.062 38.460 -0.425 0.000 0.972 169 Y HN -0.156 nan 8.280 nan 0.000 0.504 170 V N 0.645 120.554 119.914 -0.008 0.000 2.488 170 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 170 V C 2.256 178.268 176.094 -0.136 0.000 1.046 170 V CA 1.950 64.219 62.300 -0.051 0.000 1.053 170 V CB -0.529 31.184 31.823 -0.184 0.000 0.679 170 V HN 0.355 nan 8.190 nan 0.000 0.458 171 R N -0.324 120.079 120.500 -0.161 0.000 2.105 171 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 171 R C 2.199 178.344 176.300 -0.259 0.000 1.135 171 R CA 1.470 57.474 56.100 -0.159 0.000 0.967 171 R CB -0.557 29.663 30.300 -0.133 0.000 0.861 171 R HN 0.396 nan 8.270 nan 0.000 0.442 172 V N 0.776 120.428 119.914 -0.436 0.000 2.323 172 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 172 V C 2.443 178.176 176.094 -0.602 0.000 1.041 172 V CA 1.829 63.683 62.300 -0.743 0.000 1.025 172 V CB -0.638 30.570 31.823 -1.025 0.000 0.656 172 V HN 0.390 nan 8.190 nan 0.000 0.451 173 A N -0.746 121.758 122.820 -0.527 0.000 1.908 173 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 173 A C 2.133 179.611 177.584 -0.176 0.000 1.181 173 A CA 2.025 53.839 52.037 -0.373 0.000 0.627 173 A CB -0.573 18.218 19.000 -0.347 0.000 0.818 173 A HN 0.633 nan 8.150 nan 0.000 0.445 174 Q N -0.716 119.012 119.800 -0.120 0.000 2.297 174 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 174 Q C 2.172 178.157 176.000 -0.024 0.000 0.981 174 Q CA 1.785 57.565 55.803 -0.038 0.000 0.876 174 Q CB -0.458 28.273 28.738 -0.011 0.000 0.921 174 Q HN 0.933 nan 8.270 nan 0.000 0.446 175 T N -1.691 112.833 114.554 -0.049 0.000 2.995 175 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 175 T C 0.872 175.624 174.700 0.087 0.000 1.091 175 T CA 0.189 62.307 62.100 0.030 0.000 1.128 175 T CB -0.083 68.828 68.868 0.072 0.000 0.891 175 T HN 0.046 nan 8.240 nan 0.000 0.492 176 I N 2.628 123.234 120.570 0.060 0.000 2.416 176 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 176 I C 0.108 176.304 176.117 0.132 0.000 1.051 176 I CA -0.827 60.547 61.300 0.122 0.000 1.375 176 I CB 0.743 38.742 38.000 -0.003 0.000 1.407 176 I HN -0.039 nan 8.210 nan 0.000 0.516 177 R N 6.528 127.174 120.500 0.243 0.000 2.522 177 R HA 0.191 4.531 4.340 -0.000 0.000 0.290 177 R C 0.888 177.372 176.300 0.307 0.000 1.216 177 R CA -0.399 55.826 56.100 0.208 0.000 1.250 177 R CB 0.304 30.699 30.300 0.158 0.000 1.143 177 R HN 0.514 nan 8.270 nan 0.000 0.553 178 V N 1.749 121.773 119.914 0.182 0.000 2.317 178 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 178 V C 1.643 177.852 176.094 0.192 0.000 1.065 178 V CA 1.986 64.348 62.300 0.104 0.000 1.049 178 V CB -0.210 31.560 31.823 -0.088 0.000 0.651 178 V HN 0.507 nan 8.190 nan 0.000 0.450 179 E N 0.167 120.498 120.200 0.217 0.000 2.130 179 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 179 E C 1.895 178.567 176.600 0.121 0.000 0.998 179 E CA 1.512 58.029 56.400 0.195 0.000 0.806 179 E CB -0.437 29.363 29.700 0.167 0.000 0.738 179 E HN 0.625 nan 8.360 nan 0.000 0.459 180 D N -0.494 119.980 120.400 0.122 0.000 2.123 180 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 180 D C 1.607 177.884 176.300 -0.039 0.000 0.992 180 D CA 0.937 54.936 54.000 -0.001 0.000 0.833 180 D CB -0.303 40.434 40.800 -0.105 0.000 0.954 180 D HN 0.228 nan 8.370 nan 0.000 0.455 181 F N 0.244 120.195 119.950 0.002 0.000 2.206 181 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 181 F C 2.491 178.306 175.800 0.026 0.000 1.090 181 F CA 0.292 58.303 58.000 0.019 0.000 1.323 181 F CB -0.504 38.495 39.000 -0.002 0.000 1.028 181 F HN -0.165 nan 8.300 nan 0.000 0.492 182 V N 0.271 120.241 119.914 0.094 0.000 2.343 182 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 182 V C 1.991 178.064 176.094 -0.035 0.000 1.051 182 V CA 2.322 64.501 62.300 -0.203 0.000 1.036 182 V CB -0.634 30.920 31.823 -0.449 0.000 0.654 182 V HN 0.308 nan 8.190 nan 0.000 0.451 183 D N -0.236 120.171 120.400 0.012 0.000 2.158 183 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 183 D C 2.107 178.454 176.300 0.078 0.000 0.995 183 D CA 1.121 55.145 54.000 0.039 0.000 0.846 183 D CB 0.047 40.857 40.800 0.016 0.000 0.941 183 D HN 0.168 nan 8.370 nan 0.000 0.456 184 K N -0.768 119.691 120.400 0.097 0.000 2.305 184 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 184 K C -0.126 176.585 176.600 0.185 0.000 1.047 184 K CA 0.149 56.496 56.287 0.100 0.000 0.976 184 K CB -0.099 32.429 32.500 0.047 0.000 0.765 184 K HN 0.324 nan 8.250 nan 0.000 0.474 185 Y N 1.903 122.306 120.300 0.172 0.000 2.595 185 Y HA 0.050 4.600 4.550 -0.000 0.000 0.336 185 Y C 0.844 176.883 175.900 0.231 0.000 0.996 185 Y CA -0.436 57.788 58.100 0.206 0.000 1.260 185 Y CB 0.637 39.262 38.460 0.275 0.000 1.108 185 Y HN 0.018 nan 8.280 nan 0.000 0.509 186 T N 0.417 114.840 114.554 -0.218 0.000 3.069 186 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 186 T C 0.491 175.051 174.700 -0.234 0.000 1.053 186 T CA -0.236 61.795 62.100 -0.116 0.000 0.964 186 T CB -0.017 68.817 68.868 -0.058 0.000 1.005 186 T HN 0.365 nan 8.240 nan 0.000 0.532 187 K N 1.940 121.980 120.400 -0.600 0.000 2.118 187 K HA 0.373 4.693 4.320 -0.000 0.000 0.240 187 K C -2.742 173.820 176.600 -0.064 0.000 1.035 187 K CA -2.183 53.872 56.287 -0.387 0.000 0.899 187 K CB 0.028 32.223 32.500 -0.509 0.000 1.085 187 K HN 0.046 nan 8.250 nan 0.000 0.498 188 P HA 0.018 nan 4.420 nan 0.000 0.268 188 P C -1.189 176.346 177.300 0.392 0.000 1.205 188 P CA -0.030 63.223 63.100 0.254 0.000 0.771 188 P CB 0.638 32.489 31.700 0.251 0.000 0.858 189 V N 3.766 123.804 119.914 0.208 0.000 2.789 189 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 189 V C -0.548 175.348 176.094 -0.330 0.000 1.073 189 V CA -0.705 61.546 62.300 -0.082 0.000 0.921 189 V CB 2.104 33.657 31.823 -0.448 0.000 1.009 189 V HN 0.300 nan 8.190 nan 0.000 0.426 190 L N 5.352 126.157 121.223 -0.697 0.000 2.342 190 L HA 0.673 5.013 4.340 -0.000 0.000 0.276 190 L C -0.807 175.856 176.870 -0.346 0.000 0.997 190 L CA 0.172 54.593 54.840 -0.699 0.000 0.838 190 L CB 1.027 42.334 42.059 -1.255 0.000 1.224 190 L HN 0.571 nan 8.230 nan 0.000 0.416 191 I N 5.437 125.907 120.570 -0.167 0.000 2.359 191 I HA 0.466 4.636 4.170 -0.000 0.000 0.294 191 I C -0.611 175.506 176.117 0.000 0.000 0.987 191 I CA -0.847 60.427 61.300 -0.044 0.000 1.225 191 I CB 1.831 39.866 38.000 0.057 0.000 1.366 191 I HN 0.272 nan 8.210 nan 0.000 0.466 192 V N 5.558 125.495 119.914 0.037 0.000 2.555 192 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 192 V C -0.850 175.379 176.094 0.225 0.000 1.038 192 V CA -0.583 61.767 62.300 0.084 0.000 0.887 192 V CB 1.689 33.500 31.823 -0.021 0.000 0.991 192 V HN 0.705 nan 8.190 nan 0.000 0.434 193 H N 1.558 120.760 119.070 0.220 0.000 3.029 193 H HA 0.563 5.119 4.556 -0.000 0.000 0.358 193 H C 0.126 175.687 175.328 0.388 0.000 1.129 193 H CA -0.335 55.911 56.048 0.329 0.000 1.230 193 H CB 1.736 31.662 29.762 0.272 0.000 1.827 193 H HN 0.901 nan 8.280 nan 0.000 0.530 194 G N 1.965 111.119 108.800 0.591 0.000 2.380 194 G HA2 0.011 3.971 3.960 -0.000 0.000 0.262 194 G HA3 0.011 3.971 3.960 -0.000 0.000 0.262 194 G C 0.786 175.887 174.900 0.334 0.000 1.243 194 G CA -0.001 45.341 45.100 0.403 0.000 0.865 194 G HN 0.876 nan 8.290 nan 0.000 0.513 195 D N 1.731 122.129 120.400 -0.004 0.000 2.219 195 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 195 D C 1.109 177.373 176.300 -0.059 0.000 0.970 195 D CA 0.848 54.639 54.000 -0.349 0.000 0.851 195 D CB 0.195 40.643 40.800 -0.586 0.000 0.943 195 D HN 0.383 nan 8.370 nan 0.000 0.488 196 Q N 0.854 120.684 119.800 0.050 0.000 2.228 196 Q HA 0.053 4.393 4.340 -0.000 0.000 0.211 196 Q C -0.114 175.952 176.000 0.110 0.000 0.890 196 Q CA -0.144 55.703 55.803 0.073 0.000 0.953 196 Q CB -0.081 28.708 28.738 0.085 0.000 1.053 196 Q HN 0.347 nan 8.270 nan 0.000 0.471 197 D N 2.627 123.135 120.400 0.180 0.000 2.472 197 D HA -0.098 4.542 4.640 -0.000 0.000 0.248 197 D C 1.136 177.506 176.300 0.116 0.000 1.174 197 D CA 0.356 54.473 54.000 0.196 0.000 0.883 197 D CB 0.916 41.945 40.800 0.382 0.000 1.149 197 D HN 0.221 nan 8.370 nan 0.000 0.488 198 E N 3.377 123.607 120.200 0.050 0.000 2.478 198 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 198 E C 0.722 177.293 176.600 -0.048 0.000 1.045 198 E CA 0.169 56.575 56.400 0.010 0.000 0.868 198 E CB 0.261 29.969 29.700 0.013 0.000 0.885 198 E HN 0.378 nan 8.360 nan 0.000 0.505 199 A N 1.364 124.091 122.820 -0.155 0.000 1.970 199 A HA 0.289 4.609 4.320 -0.000 0.000 0.204 199 A C 1.068 178.524 177.584 -0.212 0.000 1.325 199 A CA 0.753 52.608 52.037 -0.303 0.000 0.767 199 A CB 0.355 18.856 19.000 -0.832 0.000 0.949 199 A HN 0.215 nan 8.150 nan 0.000 0.481 200 V N -2.113 117.722 119.914 -0.132 0.000 2.638 200 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 200 V C -3.312 172.912 176.094 0.217 0.000 1.052 200 V CA -2.689 59.635 62.300 0.040 0.000 0.885 200 V CB 2.024 33.876 31.823 0.049 0.000 0.999 200 V HN 0.181 nan 8.190 nan 0.000 0.424 201 P HA 0.099 nan 4.420 nan 0.000 0.271 201 P C 0.193 177.482 177.300 -0.019 0.000 1.226 201 P CA 0.159 63.320 63.100 0.102 0.000 0.765 201 P CB 0.794 32.523 31.700 0.047 0.000 0.835 202 Y N 3.998 124.148 120.300 -0.250 0.000 2.102 202 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 202 Y C 2.345 178.037 175.900 -0.346 0.000 1.178 202 Y CA 2.426 60.169 58.100 -0.595 0.000 1.146 202 Y CB -0.393 37.907 38.460 -0.267 0.000 0.968 202 Y HN 0.328 nan 8.280 nan 0.000 0.504 203 E N 0.343 120.440 120.200 -0.172 0.000 2.204 203 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 203 E C 2.149 178.614 176.600 -0.225 0.000 0.990 203 E CA 1.160 57.441 56.400 -0.198 0.000 0.821 203 E CB -0.501 29.176 29.700 -0.039 0.000 0.750 203 E HN 0.549 nan 8.360 nan 0.000 0.477 204 A N -0.320 122.407 122.820 -0.156 0.000 1.933 204 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 204 A C 2.393 179.966 177.584 -0.019 0.000 1.175 204 A CA 1.783 53.767 52.037 -0.087 0.000 0.628 204 A CB -0.632 18.415 19.000 0.078 0.000 0.814 204 A HN 0.271 nan 8.150 nan 0.000 0.444 205 S N -0.498 115.157 115.700 -0.075 0.000 2.402 205 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 205 S C 1.876 176.412 174.600 -0.107 0.000 1.021 205 S CA 1.278 59.480 58.200 0.003 0.000 0.974 205 S CB -0.379 62.833 63.200 0.020 0.000 0.800 205 S HN 0.357 nan 8.310 nan 0.000 0.484 206 V N 2.053 121.771 119.914 -0.326 0.000 2.295 206 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 206 V C 2.669 178.692 176.094 -0.119 0.000 1.049 206 V CA 1.794 63.955 62.300 -0.233 0.000 1.024 206 V CB -1.253 30.409 31.823 -0.269 0.000 0.648 206 V HN 0.541 nan 8.190 nan 0.000 0.447 207 A N -0.325 122.390 122.820 -0.174 0.000 1.883 207 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 207 A C 2.022 179.492 177.584 -0.190 0.000 1.186 207 A CA 2.062 53.964 52.037 -0.227 0.000 0.624 207 A CB -0.776 17.998 19.000 -0.377 0.000 0.822 207 A HN 0.469 nan 8.150 nan 0.000 0.444 208 F N 1.169 121.103 119.950 -0.028 0.000 2.234 208 F HA -0.135 4.392 4.527 0.000 0.000 0.299 208 F C 2.949 178.807 175.800 0.097 0.000 1.087 208 F CA 1.393 59.385 58.000 -0.013 0.000 1.340 208 F CB -0.568 38.434 39.000 0.004 0.000 1.031 208 F HN 0.362 nan 8.300 nan 0.000 0.500 209 S N -0.015 115.852 115.700 0.278 0.000 2.400 209 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 209 S C 1.880 176.602 174.600 0.204 0.000 1.025 209 S CA 1.174 59.531 58.200 0.263 0.000 0.993 209 S CB -0.504 62.777 63.200 0.135 0.000 0.808 209 S HN 0.421 nan 8.310 nan 0.000 0.478 210 K N 0.632 121.099 120.400 0.111 0.000 2.167 210 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 210 K C 2.560 179.208 176.600 0.080 0.000 1.052 210 K CA 1.034 57.364 56.287 0.072 0.000 0.956 210 K CB -0.182 32.327 32.500 0.015 0.000 0.735 210 K HN 0.511 nan 8.250 nan 0.000 0.451 211 Q N 0.093 119.935 119.800 0.069 0.000 2.123 211 Q HA -0.066 4.273 4.340 -0.000 0.000 0.199 211 Q C -0.100 175.949 176.000 0.081 0.000 0.966 211 Q CA 0.761 56.588 55.803 0.041 0.000 0.845 211 Q CB 0.116 28.854 28.738 0.001 0.000 0.907 211 Q HN 0.241 nan 8.270 nan 0.000 0.439 212 Y N 0.722 121.104 120.300 0.137 0.000 2.578 212 Y HA -0.147 4.403 4.550 0.000 0.000 0.339 212 Y C 1.444 177.400 175.900 0.094 0.000 1.231 212 Y CA -0.008 58.171 58.100 0.132 0.000 1.461 212 Y CB 0.565 39.114 38.460 0.147 0.000 1.323 212 Y HN 0.014 nan 8.280 nan 0.000 0.590 213 K N 1.816 122.392 120.400 0.292 0.000 2.026 213 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 213 K C 0.212 176.896 176.600 0.140 0.000 1.048 213 K CA 1.679 58.062 56.287 0.160 0.000 0.929 213 K CB 0.008 32.574 32.500 0.110 0.000 0.713 213 K HN 0.560 nan 8.250 nan 0.000 0.439 214 N N 0.099 118.888 118.700 0.148 0.000 2.752 214 N HA 0.109 4.849 4.740 -0.000 0.000 0.260 214 N C -2.102 173.465 175.510 0.094 0.000 1.562 214 N CA -0.506 52.608 53.050 0.106 0.000 0.788 214 N CB 0.281 38.815 38.487 0.078 0.000 1.192 214 N HN 0.199 nan 8.380 nan 0.000 0.503 215 C N 2.130 121.492 119.300 0.103 0.000 2.379 215 C HA 0.608 5.068 4.460 -0.000 0.000 0.323 215 C C -0.234 174.795 174.990 0.065 0.000 1.262 215 C CA -0.789 58.258 59.018 0.048 0.000 1.581 215 C CB 0.282 28.071 27.740 0.083 0.000 2.221 215 C HN 0.584 nan 8.230 nan 0.000 0.497 216 K N 4.667 125.085 120.400 0.029 0.000 2.206 216 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 216 K C -1.197 175.401 176.600 -0.003 0.000 0.967 216 K CA -0.576 55.730 56.287 0.033 0.000 0.844 216 K CB 1.163 33.697 32.500 0.057 0.000 1.099 216 K HN 0.689 nan 8.250 nan 0.000 0.441 217 L N 5.310 126.551 121.223 0.031 0.000 2.275 217 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 217 L C -1.398 175.504 176.870 0.055 0.000 1.046 217 L CA -0.335 54.528 54.840 0.039 0.000 0.805 217 L CB 1.608 43.694 42.059 0.046 0.000 1.193 217 L HN 0.391 nan 8.230 nan 0.000 0.426 218 V N 4.588 124.535 119.914 0.055 0.000 2.357 218 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 218 V C 0.138 176.310 176.094 0.129 0.000 1.018 218 V CA -0.450 61.889 62.300 0.066 0.000 0.841 218 V CB 1.599 33.434 31.823 0.020 0.000 0.991 218 V HN 0.871 nan 8.190 nan 0.000 0.437 219 T N 6.560 121.209 114.554 0.158 0.000 2.806 219 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 219 T C -0.021 174.752 174.700 0.122 0.000 0.966 219 T CA -0.238 61.993 62.100 0.219 0.000 1.060 219 T CB 0.608 69.610 68.868 0.223 0.000 0.927 219 T HN 0.293 nan 8.240 nan 0.000 0.485 220 I N 5.737 126.397 120.570 0.150 0.000 2.287 220 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 220 I C -2.361 173.813 176.117 0.095 0.000 1.069 220 I CA -3.656 57.707 61.300 0.105 0.000 1.237 220 I CB 0.159 38.250 38.000 0.153 0.000 1.418 220 I HN 0.259 nan 8.210 nan 0.000 0.481 221 P HA 0.243 nan 4.420 nan 0.000 0.271 221 P C 0.973 178.331 177.300 0.096 0.000 1.226 221 P CA 0.417 63.525 63.100 0.013 0.000 0.765 221 P CB 0.873 32.551 31.700 -0.037 0.000 0.835 222 G N 1.726 110.585 108.800 0.098 0.000 2.179 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 222 G C 0.236 175.297 174.900 0.268 0.000 0.977 222 G CA -0.017 45.185 45.100 0.169 0.000 0.641 222 G HN 0.546 nan 8.290 nan 0.000 0.533 223 D N 0.449 120.994 120.400 0.242 0.000 2.387 223 D HA 0.676 5.316 4.640 -0.000 0.000 0.255 223 D C 1.308 177.676 176.300 0.114 0.000 1.081 223 D CA 0.637 54.769 54.000 0.219 0.000 0.994 223 D CB 1.271 42.245 40.800 0.290 0.000 1.127 223 D HN 0.357 nan 8.370 nan 0.000 0.513 224 T N -1.708 112.825 114.554 -0.034 0.000 2.893 224 T HA 0.169 4.519 4.350 -0.000 0.000 0.279 224 T C 1.274 175.923 174.700 -0.086 0.000 0.991 224 T CA -0.097 61.969 62.100 -0.058 0.000 0.950 224 T CB 0.820 69.585 68.868 -0.173 0.000 1.223 224 T HN 0.400 nan 8.240 nan 0.000 0.585 225 H N -0.549 118.407 119.070 -0.191 0.000 2.352 225 H HA 0.021 4.577 4.556 0.000 0.000 0.299 225 H C 1.542 176.531 175.328 -0.566 0.000 1.097 225 H CA 1.531 57.415 56.048 -0.274 0.000 1.311 225 H CB -0.711 28.962 29.762 -0.148 0.000 1.377 225 H HN 0.608 nan 8.280 nan 0.000 0.504 226 C N 0.274 119.213 119.300 -0.602 0.000 2.688 226 C HA 0.156 4.616 4.460 -0.000 0.000 0.297 226 C C -0.581 174.020 174.990 -0.649 0.000 1.308 226 C CA -0.239 58.228 59.018 -0.919 0.000 1.726 226 C CB -2.047 25.309 27.740 -0.640 0.000 1.982 226 C HN 0.708 nan 8.230 nan 0.000 0.604 227 Y N -0.141 120.062 120.300 -0.160 0.000 3.380 227 Y HA -0.213 4.337 4.550 0.000 0.000 0.211 227 Y C 0.924 176.740 175.900 -0.139 0.000 1.394 227 Y CA 0.303 58.340 58.100 -0.105 0.000 1.479 227 Y CB -2.802 35.627 38.460 -0.052 0.000 1.483 227 Y HN 0.323 nan 8.280 nan 0.000 0.566 228 D N -0.286 120.008 120.400 -0.177 0.000 2.133 228 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 228 D C 1.820 178.058 176.300 -0.104 0.000 0.997 228 D CA 2.248 56.132 54.000 -0.193 0.000 0.840 228 D CB -0.042 40.560 40.800 -0.331 0.000 0.947 228 D HN 0.664 nan 8.370 nan 0.000 0.452 229 H N -1.513 117.537 119.070 -0.033 0.000 2.486 229 H HA 0.161 4.717 4.556 -0.000 0.000 0.287 229 H C 0.541 175.587 175.328 -0.470 0.000 1.010 229 H CA 0.761 56.657 56.048 -0.253 0.000 1.324 229 H CB 0.087 29.686 29.762 -0.271 0.000 1.446 229 H HN 0.333 nan 8.280 nan 0.000 0.537 230 H N -0.171 119.000 119.070 0.167 0.000 2.947 230 H HA 0.096 4.652 4.556 -0.000 0.000 0.222 230 H C 0.975 176.338 175.328 0.057 0.000 1.414 230 H CA -0.191 55.921 56.048 0.106 0.000 1.224 230 H CB 0.653 30.474 29.762 0.099 0.000 2.100 230 H HN -0.046 nan 8.280 nan 0.000 0.524 231 L N 1.854 123.160 121.223 0.138 0.000 2.129 231 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 231 L C 2.508 179.389 176.870 0.018 0.000 1.087 231 L CA 1.975 56.858 54.840 0.071 0.000 0.757 231 L CB -0.149 41.965 42.059 0.092 0.000 0.896 231 L HN 0.575 nan 8.230 nan 0.000 0.434 232 E N -0.400 119.834 120.200 0.057 0.000 2.204 232 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 232 E C 2.074 178.684 176.600 0.016 0.000 0.990 232 E CA 1.550 57.972 56.400 0.036 0.000 0.821 232 E CB -0.805 28.928 29.700 0.056 0.000 0.750 232 E HN 0.614 nan 8.360 nan 0.000 0.477 233 L N 0.725 121.965 121.223 0.030 0.000 2.156 233 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 233 L C 2.703 179.532 176.870 -0.068 0.000 1.095 233 L CA 0.649 55.482 54.840 -0.011 0.000 0.770 233 L CB -0.315 41.737 42.059 -0.011 0.000 0.914 233 L HN -0.017 nan 8.230 nan 0.000 0.439 234 V N 0.009 119.838 119.914 -0.142 0.000 2.270 234 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 234 V C 2.787 178.800 176.094 -0.134 0.000 1.043 234 V CA 2.434 64.587 62.300 -0.244 0.000 1.014 234 V CB -1.051 30.438 31.823 -0.557 0.000 0.645 234 V HN 0.656 nan 8.190 nan 0.000 0.447 235 T N -1.575 112.926 114.554 -0.088 0.000 2.788 235 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 235 T C 1.743 176.428 174.700 -0.025 0.000 1.044 235 T CA 1.674 63.746 62.100 -0.046 0.000 1.139 235 T CB -0.337 68.516 68.868 -0.026 0.000 0.867 235 T HN 0.385 nan 8.240 nan 0.000 0.454 236 E N 2.001 122.189 120.200 -0.020 0.000 2.110 236 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 236 E C 2.294 178.896 176.600 0.003 0.000 0.988 236 E CA 1.351 57.748 56.400 -0.005 0.000 0.804 236 E CB -0.863 28.836 29.700 -0.002 0.000 0.745 236 E HN 0.656 nan 8.360 nan 0.000 0.458 237 A N -0.208 122.605 122.820 -0.011 0.000 1.898 237 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 237 A C 2.493 180.097 177.584 0.034 0.000 1.181 237 A CA 1.445 53.485 52.037 0.004 0.000 0.620 237 A CB -0.721 18.262 19.000 -0.028 0.000 0.819 237 A HN 0.174 nan 8.150 nan 0.000 0.442 238 V N 0.429 120.347 119.914 0.006 0.000 2.287 238 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 238 V C 2.557 178.699 176.094 0.080 0.000 1.053 238 V CA 2.480 64.806 62.300 0.044 0.000 1.027 238 V CB -0.668 31.157 31.823 0.003 0.000 0.646 238 V HN 0.679 nan 8.190 nan 0.000 0.447 239 K N -0.012 120.409 120.400 0.036 0.000 2.032 239 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 239 K C 2.159 178.777 176.600 0.030 0.000 1.048 239 K CA 2.071 58.369 56.287 0.020 0.000 0.927 239 K CB -0.153 32.351 32.500 0.006 0.000 0.712 239 K HN 0.585 nan 8.250 nan 0.000 0.441 240 E N -0.387 119.844 120.200 0.051 0.000 2.077 240 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 240 E C 1.854 178.501 176.600 0.079 0.000 0.989 240 E CA 1.367 57.798 56.400 0.053 0.000 0.800 240 E CB -0.207 29.527 29.700 0.057 0.000 0.746 240 E HN 0.330 nan 8.360 nan 0.000 0.452 241 F N 0.977 120.913 119.950 -0.024 0.000 2.146 241 F HA -0.181 4.346 4.527 0.000 0.000 0.298 241 F C 2.121 177.898 175.800 -0.038 0.000 1.096 241 F CA 1.186 59.174 58.000 -0.020 0.000 1.275 241 F CB 0.051 39.042 39.000 -0.015 0.000 1.008 241 F HN -0.060 nan 8.300 nan 0.000 0.480 242 M N 0.026 119.608 119.600 -0.030 0.000 2.175 242 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 242 M C 2.340 178.523 176.300 -0.195 0.000 1.063 242 M CA 1.307 56.485 55.300 -0.204 0.000 1.119 242 M CB -1.295 31.218 32.600 -0.145 0.000 1.377 242 M HN 0.280 nan 8.290 nan 0.000 0.415 243 L N -0.208 120.951 121.223 -0.106 0.000 2.083 243 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 243 L C 2.463 179.276 176.870 -0.096 0.000 1.083 243 L CA 1.358 56.150 54.840 -0.080 0.000 0.752 243 L CB -0.571 41.463 42.059 -0.042 0.000 0.899 243 L HN 0.390 nan 8.230 nan 0.000 0.433 244 E N -0.400 119.723 120.200 -0.127 0.000 2.085 244 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 244 E C 2.135 178.638 176.600 -0.162 0.000 0.994 244 E CA 1.173 57.491 56.400 -0.137 0.000 0.801 244 E CB 0.165 29.775 29.700 -0.149 0.000 0.743 244 E HN 0.431 nan 8.360 nan 0.000 0.453 245 Q N 0.240 119.892 119.800 -0.247 0.000 2.123 245 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 245 Q C 2.415 178.404 176.000 -0.018 0.000 0.966 245 Q CA 1.357 57.071 55.803 -0.148 0.000 0.845 245 Q CB -0.232 28.411 28.738 -0.159 0.000 0.907 245 Q HN 0.648 nan 8.270 nan 0.000 0.439 246 I N -2.787 117.756 120.570 -0.044 0.000 3.603 246 I HA 0.319 4.489 4.170 -0.000 0.000 0.297 246 I C 1.079 177.198 176.117 0.003 0.000 1.269 246 I CA -0.175 61.133 61.300 0.014 0.000 1.361 246 I CB -0.097 37.894 38.000 -0.015 0.000 1.063 246 I HN -0.173 nan 8.210 nan 0.000 0.448 247 A N 0.000 122.807 122.820 -0.021 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 247 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486