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 1fmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.062 176.117 -0.091 0.000 1.063 1 I CA 0.000 61.236 61.300 -0.107 0.000 1.566 1 I CB 0.000 37.913 38.000 -0.146 0.000 1.214 2 F N 6.533 126.288 119.950 -0.325 0.000 2.533 2 F HA 0.382 4.909 4.527 0.000 0.000 0.378 2 F C -1.452 174.252 175.800 -0.159 0.000 1.070 2 F CA -0.873 56.989 58.000 -0.229 0.000 1.172 2 F CB 0.053 38.904 39.000 -0.248 0.000 1.085 2 F HN 0.061 nan 8.300 nan 0.000 0.552 3 P HA 0.258 nan 4.420 nan 0.000 0.299 3 P C 0.116 176.742 177.300 -1.124 0.000 1.363 3 P CA 0.348 63.004 63.100 -0.741 0.000 0.837 3 P CB 0.381 31.867 31.700 -0.357 0.000 2.115 4 K N -2.366 117.674 120.400 -0.601 0.000 8.623 4 K HA -0.222 4.099 4.320 0.000 0.000 0.494 4 K C -0.439 175.965 176.600 -0.327 0.000 0.366 4 K CA 2.343 58.373 56.287 -0.428 0.000 1.954 4 K CB -1.414 30.881 32.500 -0.342 0.000 0.699 4 K HN 0.573 nan 8.250 nan 0.000 0.968 5 Q N -2.195 117.354 119.800 -0.418 0.000 2.892 5 Q HA -0.154 4.186 4.340 0.000 0.000 0.141 5 Q C -1.166 174.872 176.000 0.064 0.000 1.497 5 Q CA 1.119 56.877 55.803 -0.075 0.000 0.364 5 Q CB -1.564 27.167 28.738 -0.013 0.000 0.582 5 Q HN 0.390 nan 8.270 nan 0.000 0.321 6 Y N 2.173 122.670 120.300 0.329 0.000 2.326 6 Y HA 0.333 4.883 4.550 0.000 0.000 0.333 6 Y C -1.283 174.707 175.900 0.150 0.000 1.240 6 Y CA -1.664 56.566 58.100 0.217 0.000 1.365 6 Y CB -0.061 38.490 38.460 0.151 0.000 1.289 6 Y HN 0.357 nan 8.280 nan 0.000 0.548 7 P HA 0.167 nan 4.420 nan 0.000 0.268 7 P C -0.885 176.532 177.300 0.194 0.000 1.205 7 P CA 0.308 63.528 63.100 0.200 0.000 0.771 7 P CB 0.420 32.217 31.700 0.162 0.000 0.858 8 I N 3.674 124.345 120.570 0.169 0.000 2.448 8 I HA 0.280 4.451 4.170 0.000 0.000 0.281 8 I C -0.389 175.829 176.117 0.168 0.000 1.027 8 I CA -0.562 60.844 61.300 0.177 0.000 1.111 8 I CB 1.001 39.105 38.000 0.174 0.000 1.236 8 I HN 0.139 nan 8.210 nan 0.000 0.452 9 I N 6.644 127.330 120.570 0.193 0.000 2.353 9 I HA 0.309 4.479 4.170 0.000 0.000 0.293 9 I C -0.253 176.021 176.117 0.262 0.000 0.992 9 I CA -0.178 61.259 61.300 0.228 0.000 1.268 9 I CB 1.025 39.176 38.000 0.253 0.000 1.387 9 I HN 0.559 nan 8.210 nan 0.000 0.478 10 N N 5.748 124.575 118.700 0.211 0.000 2.238 10 N HA 0.612 5.352 4.740 0.000 0.000 0.302 10 N C -1.263 174.276 175.510 0.048 0.000 1.072 10 N CA -0.736 52.392 53.050 0.131 0.000 0.792 10 N CB 1.626 40.166 38.487 0.087 0.000 1.425 10 N HN 0.401 nan 8.380 nan 0.000 0.478 11 F N 0.106 119.846 119.950 -0.351 0.000 2.546 11 F HA 0.737 5.264 4.527 0.000 0.000 0.320 11 F C -0.607 175.014 175.800 -0.298 0.000 1.076 11 F CA -0.570 57.107 58.000 -0.537 0.000 0.928 11 F CB 2.441 40.602 39.000 -1.397 0.000 1.189 11 F HN 0.527 nan 8.300 nan 0.000 0.465 12 T N 2.367 116.372 114.554 -0.914 0.000 2.841 12 T HA 0.301 4.651 4.350 0.000 0.000 0.283 12 T C 0.883 174.870 174.700 -1.189 0.000 1.000 12 T CA 0.194 61.839 62.100 -0.758 0.000 0.977 12 T CB 1.207 69.829 68.868 -0.412 0.000 0.979 12 T HN 0.835 nan 8.240 nan 0.000 0.446 13 T N 2.465 116.593 114.554 -0.709 0.000 2.867 13 T HA 0.032 4.382 4.350 0.000 0.000 0.268 13 T C 2.134 176.637 174.700 -0.327 0.000 1.057 13 T CA 1.023 62.858 62.100 -0.442 0.000 1.136 13 T CB -0.578 68.199 68.868 -0.152 0.000 0.874 13 T HN 0.751 nan 8.240 nan 0.000 0.466 14 A N 2.492 125.125 122.820 -0.312 0.000 2.371 14 A HA -0.010 4.310 4.320 0.000 0.000 0.222 14 A C 2.300 179.719 177.584 -0.274 0.000 1.456 14 A CA 1.964 53.825 52.037 -0.294 0.000 0.945 14 A CB -1.599 17.062 19.000 -0.565 0.000 0.769 14 A HN 0.835 nan 8.150 nan 0.000 0.531 15 G N -0.993 107.617 108.800 -0.317 0.000 3.562 15 G HA2 0.500 4.460 3.960 0.000 0.000 0.279 15 G HA3 0.500 4.460 3.960 0.000 0.000 0.279 15 G C 0.312 175.127 174.900 -0.142 0.000 1.314 15 G CA 0.613 45.598 45.100 -0.193 0.000 1.189 15 G HN 1.076 nan 8.290 nan 0.000 0.562 16 A N 0.350 123.076 122.820 -0.156 0.000 2.548 16 A HA 0.532 4.852 4.320 0.000 0.000 0.247 16 A C 0.554 178.156 177.584 0.029 0.000 1.067 16 A CA 0.549 52.554 52.037 -0.054 0.000 0.757 16 A CB 0.371 19.374 19.000 0.004 0.000 0.996 16 A HN 0.268 nan 8.150 nan 0.000 0.504 17 T N 0.781 115.386 114.554 0.085 0.000 2.916 17 T HA 0.411 4.762 4.350 0.000 0.000 0.292 17 T C 1.498 176.265 174.700 0.111 0.000 1.064 17 T CA 0.047 62.182 62.100 0.060 0.000 1.011 17 T CB 1.315 70.201 68.868 0.030 0.000 1.152 17 T HN 1.259 nan 8.240 nan 0.000 0.510 18 V N 1.734 121.682 119.914 0.058 0.000 2.332 18 V HA -0.166 3.954 4.120 0.000 0.000 0.248 18 V C 2.121 178.298 176.094 0.137 0.000 1.055 18 V CA 1.736 64.083 62.300 0.079 0.000 1.038 18 V CB -1.152 30.672 31.823 0.002 0.000 0.651 18 V HN 0.772 nan 8.190 nan 0.000 0.450 19 Q N 1.882 121.742 119.800 0.099 0.000 2.084 19 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 19 Q C 2.522 178.608 176.000 0.143 0.000 0.978 19 Q CA 2.371 58.233 55.803 0.099 0.000 0.844 19 Q CB -0.526 28.252 28.738 0.067 0.000 0.898 19 Q HN 0.939 nan 8.270 nan 0.000 0.426 20 S N -0.981 114.833 115.700 0.191 0.000 2.453 20 S HA -0.120 4.350 4.470 0.000 0.000 0.231 20 S C 1.655 176.492 174.600 0.395 0.000 1.005 20 S CA 0.543 58.903 58.200 0.268 0.000 0.949 20 S CB -0.436 62.919 63.200 0.259 0.000 0.774 20 S HN 0.418 nan 8.310 nan 0.000 0.510 21 Y N 3.097 123.532 120.300 0.225 0.000 2.133 21 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 21 Y C 2.626 178.552 175.900 0.044 0.000 1.134 21 Y CA 1.847 59.975 58.100 0.047 0.000 1.133 21 Y CB -1.058 37.413 38.460 0.019 0.000 0.987 21 Y HN 0.220 nan 8.280 nan 0.000 0.502 22 T N 0.970 115.570 114.554 0.075 0.000 2.684 22 T HA -0.200 4.150 4.350 0.000 0.000 0.267 22 T C 1.587 176.253 174.700 -0.055 0.000 1.036 22 T CA 1.734 63.820 62.100 -0.024 0.000 1.148 22 T CB -0.395 68.507 68.868 0.058 0.000 0.863 22 T HN 0.336 nan 8.240 nan 0.000 0.436 23 N N 0.740 119.457 118.700 0.029 0.000 2.289 23 N HA -0.024 4.716 4.740 0.000 0.000 0.184 23 N C 1.418 176.962 175.510 0.057 0.000 1.016 23 N CA 0.529 53.605 53.050 0.045 0.000 0.872 23 N CB -0.486 38.053 38.487 0.086 0.000 0.973 23 N HN 0.357 nan 8.380 nan 0.000 0.433 24 F N 1.702 121.570 119.950 -0.137 0.000 2.113 24 F HA -0.012 4.515 4.527 0.000 0.000 0.297 24 F C 1.854 177.513 175.800 -0.235 0.000 1.103 24 F CA 0.856 58.749 58.000 -0.177 0.000 1.248 24 F CB -0.247 38.544 39.000 -0.348 0.000 0.999 24 F HN -0.144 nan 8.300 nan 0.000 0.475 25 I N 0.660 120.886 120.570 -0.574 0.000 2.252 25 I HA -0.203 3.967 4.170 0.000 0.000 0.245 25 I C 2.426 178.352 176.117 -0.318 0.000 1.102 25 I CA 1.151 62.093 61.300 -0.596 0.000 1.385 25 I CB -1.354 36.297 38.000 -0.582 0.000 1.064 25 I HN 0.165 nan 8.210 nan 0.000 0.414 26 R N 1.016 121.404 120.500 -0.186 0.000 2.091 26 R HA -0.145 4.195 4.340 0.000 0.000 0.238 26 R C 2.432 178.682 176.300 -0.084 0.000 1.136 26 R CA 1.695 57.734 56.100 -0.100 0.000 0.959 26 R CB -0.511 29.761 30.300 -0.047 0.000 0.856 26 R HN 0.379 nan 8.270 nan 0.000 0.437 27 A N 0.531 123.306 122.820 -0.076 0.000 1.902 27 A HA -0.120 4.200 4.320 0.000 0.000 0.217 27 A C 2.369 179.914 177.584 -0.066 0.000 1.181 27 A CA 1.468 53.486 52.037 -0.032 0.000 0.623 27 A CB -0.561 18.462 19.000 0.038 0.000 0.818 27 A HN 0.130 nan 8.150 nan 0.000 0.443 28 V N -0.429 119.377 119.914 -0.178 0.000 2.307 28 V HA -0.245 3.875 4.120 0.000 0.000 0.245 28 V C 2.645 178.667 176.094 -0.121 0.000 1.045 28 V CA 2.347 64.533 62.300 -0.189 0.000 1.024 28 V CB -0.752 30.825 31.823 -0.410 0.000 0.651 28 V HN 0.550 nan 8.190 nan 0.000 0.449 29 R N 0.246 120.667 120.500 -0.132 0.000 2.083 29 R HA -0.141 4.199 4.340 0.000 0.000 0.237 29 R C 2.369 178.647 176.300 -0.037 0.000 1.137 29 R CA 1.745 57.798 56.100 -0.079 0.000 0.951 29 R CB -1.003 29.248 30.300 -0.082 0.000 0.851 29 R HN 0.573 nan 8.270 nan 0.000 0.434 30 G N -0.674 108.107 108.800 -0.032 0.000 2.470 30 G HA2 -0.272 3.689 3.960 0.000 0.000 0.220 30 G HA3 -0.272 3.689 3.960 0.000 0.000 0.220 30 G C 1.514 176.418 174.900 0.007 0.000 1.121 30 G CA 0.585 45.681 45.100 -0.006 0.000 0.766 30 G HN 0.166 nan 8.290 nan 0.000 0.553 31 R N -0.659 119.843 120.500 0.003 0.000 2.237 31 R HA 0.390 4.730 4.340 0.000 0.000 0.195 31 R C 2.386 178.698 176.300 0.020 0.000 0.956 31 R CA 0.182 56.296 56.100 0.023 0.000 1.029 31 R CB -0.273 30.047 30.300 0.033 0.000 0.972 31 R HN 0.360 nan 8.270 nan 0.000 0.493 32 L N -0.203 121.023 121.223 0.005 0.000 2.095 32 L HA 0.047 4.387 4.340 0.000 0.000 0.204 32 L C 0.700 177.582 176.870 0.019 0.000 1.080 32 L CA 1.150 55.996 54.840 0.010 0.000 0.759 32 L CB -0.381 41.679 42.059 0.002 0.000 0.914 32 L HN 0.179 nan 8.230 nan 0.000 0.439 33 T N -4.049 110.517 114.554 0.020 0.000 2.943 33 T HA 0.284 4.634 4.350 0.000 0.000 0.284 33 T C 0.696 175.411 174.700 0.025 0.000 1.015 33 T CA -0.238 61.878 62.100 0.027 0.000 1.042 33 T CB 1.565 70.452 68.868 0.032 0.000 1.055 33 T HN 0.131 nan 8.240 nan 0.000 0.500 34 T N -2.712 111.859 114.554 0.028 0.000 3.092 34 T HA 0.470 4.820 4.350 0.000 0.000 0.258 34 T C 1.768 176.485 174.700 0.027 0.000 1.031 34 T CA 0.069 62.185 62.100 0.026 0.000 0.925 34 T CB -0.232 68.650 68.868 0.024 0.000 1.036 34 T HN 1.451 nan 8.240 nan 0.000 0.544 35 G N 1.394 110.212 108.800 0.030 0.000 2.284 35 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 35 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 35 G C 1.312 176.232 174.900 0.034 0.000 0.997 35 G CA 0.203 45.321 45.100 0.030 0.000 0.621 35 G HN 1.005 nan 8.290 nan 0.000 0.534 36 A N -0.401 122.441 122.820 0.036 0.000 2.019 36 A HA 0.309 4.629 4.320 0.000 0.000 0.219 36 A C 1.157 178.770 177.584 0.048 0.000 1.164 36 A CA 2.113 54.173 52.037 0.038 0.000 0.644 36 A CB -0.014 19.009 19.000 0.037 0.000 0.805 36 A HN 0.692 nan 8.150 nan 0.000 0.449 37 D N -0.689 119.747 120.400 0.061 0.000 2.473 37 D HA 0.468 5.108 4.640 0.000 0.000 0.253 37 D C -1.597 174.746 176.300 0.071 0.000 1.233 37 D CA -0.236 53.808 54.000 0.074 0.000 0.908 37 D CB 1.459 42.322 40.800 0.105 0.000 1.170 37 D HN -0.103 nan 8.370 nan 0.000 0.558 38 V N 4.990 124.946 119.914 0.070 0.000 2.487 38 V HA 0.564 4.684 4.120 0.000 0.000 0.298 38 V C 0.014 176.163 176.094 0.092 0.000 1.028 38 V CA -0.709 61.631 62.300 0.066 0.000 0.860 38 V CB 1.880 33.735 31.823 0.054 0.000 0.991 38 V HN 0.389 nan 8.190 nan 0.000 0.427 39 R N 3.679 124.224 120.500 0.075 0.000 2.451 39 R HA 0.510 4.851 4.340 0.000 0.000 0.307 39 R C -0.305 175.987 176.300 -0.013 0.000 0.965 39 R CA -0.745 55.384 56.100 0.049 0.000 0.865 39 R CB 0.879 31.201 30.300 0.036 0.000 1.174 39 R HN 0.917 nan 8.270 nan 0.000 0.455 40 H N 2.472 121.472 119.070 -0.117 0.000 2.839 40 H HA -0.194 4.362 4.556 0.000 0.000 0.298 40 H C -0.088 175.215 175.328 -0.040 0.000 1.224 40 H CA 1.188 57.163 56.048 -0.123 0.000 1.144 40 H CB -0.903 28.713 29.762 -0.243 0.000 1.372 40 H HN 0.969 nan 8.280 nan 0.000 0.408 41 E N -2.733 117.509 120.200 0.070 0.000 4.086 41 E HA -0.239 4.111 4.350 0.000 0.000 0.363 41 E C 0.049 176.679 176.600 0.050 0.000 0.616 41 E CA 1.276 57.710 56.400 0.058 0.000 1.293 41 E CB -0.955 28.780 29.700 0.058 0.000 1.747 41 E HN 0.477 nan 8.360 nan 0.000 0.405 42 I N 1.879 122.477 120.570 0.047 0.000 2.385 42 I HA 0.236 4.406 4.170 0.000 0.000 0.294 42 I C -2.276 173.862 176.117 0.035 0.000 0.988 42 I CA -2.073 59.248 61.300 0.035 0.000 1.265 42 I CB 0.848 38.860 38.000 0.020 0.000 1.388 42 I HN -0.244 nan 8.210 nan 0.000 0.480 43 P HA 0.082 nan 4.420 nan 0.000 0.268 43 P C -0.959 176.370 177.300 0.048 0.000 1.205 43 P CA -0.055 63.071 63.100 0.043 0.000 0.771 43 P CB 0.606 32.329 31.700 0.039 0.000 0.858 44 V N 4.330 124.280 119.914 0.060 0.000 2.513 44 V HA 0.293 4.413 4.120 0.000 0.000 0.299 44 V C 0.563 176.715 176.094 0.096 0.000 1.035 44 V CA -0.756 61.587 62.300 0.072 0.000 0.889 44 V CB 1.368 33.239 31.823 0.080 0.000 0.988 44 V HN 0.386 nan 8.190 nan 0.000 0.440 45 L N 4.662 125.947 121.223 0.104 0.000 2.472 45 L HA 0.330 4.670 4.340 0.000 0.000 0.260 45 L C -2.120 174.791 176.870 0.068 0.000 1.209 45 L CA -1.457 53.436 54.840 0.090 0.000 0.817 45 L CB 0.350 42.480 42.059 0.119 0.000 1.106 45 L HN 0.400 nan 8.230 nan 0.000 0.479 46 P HA 0.001 nan 4.420 nan 0.000 0.270 46 P C -0.954 176.238 177.300 -0.180 0.000 1.223 46 P CA -0.232 62.825 63.100 -0.070 0.000 0.785 46 P CB 0.374 32.031 31.700 -0.073 0.000 0.923 47 N N 2.172 120.637 118.700 -0.391 0.000 2.458 47 N HA 0.012 4.752 4.740 0.000 0.000 0.270 47 N C 1.195 176.513 175.510 -0.320 0.000 1.102 47 N CA -0.317 52.366 53.050 -0.611 0.000 0.967 47 N CB 0.445 38.255 38.487 -1.128 0.000 1.078 47 N HN 0.227 nan 8.380 nan 0.000 0.471 48 R N 3.342 123.703 120.500 -0.231 0.000 2.285 48 R HA -0.019 4.321 4.340 0.000 0.000 0.213 48 R C 0.469 176.681 176.300 -0.147 0.000 1.068 48 R CA 0.793 56.791 56.100 -0.169 0.000 1.004 48 R CB -1.076 29.142 30.300 -0.136 0.000 0.873 48 R HN 0.401 nan 8.270 nan 0.000 0.467 49 V N 1.167 120.985 119.914 -0.161 0.000 2.239 49 V HA -0.008 4.112 4.120 0.000 0.000 0.242 49 V C 1.600 177.629 176.094 -0.108 0.000 1.038 49 V CA 1.867 64.097 62.300 -0.117 0.000 1.002 49 V CB -0.901 30.854 31.823 -0.113 0.000 0.641 49 V HN 0.511 nan 8.190 nan 0.000 0.449 50 G N 1.193 109.913 108.800 -0.133 0.000 2.770 50 G HA2 0.518 4.478 3.960 0.000 0.000 0.307 50 G HA3 0.518 4.478 3.960 0.000 0.000 0.307 50 G C -0.772 174.066 174.900 -0.104 0.000 0.863 50 G CA 0.035 45.075 45.100 -0.101 0.000 1.595 50 G HN 0.227 nan 8.290 nan 0.000 0.496 51 L N 3.106 124.278 121.223 -0.084 0.000 2.639 51 L HA 0.265 4.606 4.340 0.000 0.000 0.264 51 L C -2.432 174.410 176.870 -0.047 0.000 0.948 51 L CA -1.473 53.322 54.840 -0.076 0.000 0.912 51 L CB 3.220 45.212 42.059 -0.111 0.000 1.294 51 L HN 0.320 nan 8.230 nan 0.000 0.412 52 P HA 0.140 nan 4.420 nan 0.000 0.268 52 P C 0.901 178.225 177.300 0.040 0.000 1.204 52 P CA -0.511 62.596 63.100 0.012 0.000 0.768 52 P CB 0.585 32.297 31.700 0.021 0.000 0.842 53 I N 0.606 121.223 120.570 0.079 0.000 2.530 53 I HA -0.247 3.923 4.170 0.000 0.000 0.257 53 I C 1.547 177.845 176.117 0.302 0.000 1.179 53 I CA 1.258 62.654 61.300 0.161 0.000 1.440 53 I CB -1.546 36.616 38.000 0.270 0.000 1.087 53 I HN 0.279 nan 8.210 nan 0.000 0.440 54 N N 1.169 120.039 118.700 0.284 0.000 2.309 54 N HA -0.208 4.532 4.740 0.000 0.000 0.182 54 N C 1.599 177.314 175.510 0.342 0.000 1.018 54 N CA 1.096 54.360 53.050 0.358 0.000 0.876 54 N CB -0.432 38.164 38.487 0.182 0.000 0.972 54 N HN 0.498 nan 8.380 nan 0.000 0.434 55 Q N 0.017 119.934 119.800 0.194 0.000 2.408 55 Q HA 0.183 4.523 4.340 0.000 0.000 0.205 55 Q C 1.809 177.827 176.000 0.030 0.000 0.919 55 Q CA 0.127 56.004 55.803 0.123 0.000 0.932 55 Q CB 0.118 28.883 28.738 0.045 0.000 1.058 55 Q HN 0.160 nan 8.270 nan 0.000 0.517 56 R N -0.480 119.982 120.500 -0.065 0.000 2.120 56 R HA -0.010 4.330 4.340 0.000 0.000 0.234 56 R C -0.623 175.213 176.300 -0.774 0.000 1.123 56 R CA 1.072 56.897 56.100 -0.458 0.000 0.975 56 R CB 0.166 30.081 30.300 -0.643 0.000 0.866 56 R HN 0.039 nan 8.270 nan 0.000 0.446 57 F N -0.576 119.153 119.950 -0.368 0.000 2.576 57 F HA 0.409 4.936 4.527 0.000 0.000 0.313 57 F C -0.149 175.403 175.800 -0.413 0.000 1.078 57 F CA -1.549 56.163 58.000 -0.479 0.000 0.921 57 F CB 1.517 40.063 39.000 -0.757 0.000 1.232 57 F HN -0.196 nan 8.300 nan 0.000 0.459 58 I N 0.392 120.963 120.570 0.002 0.000 2.693 58 I HA 0.726 4.896 4.170 0.000 0.000 0.303 58 I C -1.484 174.679 176.117 0.076 0.000 1.025 58 I CA -1.163 60.170 61.300 0.056 0.000 1.086 58 I CB 1.722 39.769 38.000 0.079 0.000 1.268 58 I HN 0.211 nan 8.210 nan 0.000 0.440 59 L N 5.072 126.375 121.223 0.134 0.000 2.296 59 L HA 0.532 4.872 4.340 0.000 0.000 0.286 59 L C -0.282 176.719 176.870 0.219 0.000 1.023 59 L CA -0.542 54.408 54.840 0.182 0.000 0.812 59 L CB 1.671 43.859 42.059 0.215 0.000 1.223 59 L HN 0.420 nan 8.230 nan 0.000 0.421 60 V N 3.105 123.169 119.914 0.250 0.000 2.357 60 V HA 0.336 4.457 4.120 0.000 0.000 0.284 60 V C 0.112 176.362 176.094 0.260 0.000 1.018 60 V CA -0.752 61.719 62.300 0.285 0.000 0.841 60 V CB 1.520 33.532 31.823 0.315 0.000 0.991 60 V HN 0.725 nan 8.190 nan 0.000 0.437 61 E N 5.411 125.742 120.200 0.219 0.000 2.046 61 E HA 0.346 4.696 4.350 0.000 0.000 0.279 61 E C -1.447 175.217 176.600 0.107 0.000 0.989 61 E CA -0.723 55.776 56.400 0.165 0.000 0.798 61 E CB 0.905 30.690 29.700 0.142 0.000 1.086 61 E HN 0.355 nan 8.360 nan 0.000 0.399 62 L N 3.319 124.598 121.223 0.093 0.000 2.322 62 L HA 0.419 4.759 4.340 0.000 0.000 0.279 62 L C 0.360 177.226 176.870 -0.007 0.000 1.036 62 L CA -0.423 54.440 54.840 0.038 0.000 0.807 62 L CB 1.127 43.228 42.059 0.070 0.000 1.226 62 L HN 0.611 nan 8.230 nan 0.000 0.433 63 S N 1.800 117.459 115.700 -0.067 0.000 2.697 63 S HA 0.700 5.170 4.470 0.000 0.000 0.289 63 S C -0.793 173.750 174.600 -0.095 0.000 1.149 63 S CA -1.013 57.143 58.200 -0.073 0.000 0.850 63 S CB 2.359 65.529 63.200 -0.052 0.000 1.151 63 S HN 0.493 nan 8.310 nan 0.000 0.491 64 N N 0.410 119.071 118.700 -0.065 0.000 2.361 64 N HA 0.379 5.120 4.740 0.000 0.000 0.302 64 N C -1.667 173.880 175.510 0.062 0.000 1.074 64 N CA -0.350 52.675 53.050 -0.041 0.000 0.850 64 N CB 1.148 39.595 38.487 -0.067 0.000 1.228 64 N HN 0.648 nan 8.380 nan 0.000 0.491 65 H N 0.904 119.907 119.070 -0.111 0.000 2.638 65 H HA 0.563 5.119 4.556 0.000 0.000 0.242 65 H C -0.435 174.850 175.328 -0.071 0.000 1.610 65 H CA -0.510 55.484 56.048 -0.090 0.000 1.275 65 H CB 0.125 29.837 29.762 -0.083 0.000 1.583 65 H HN 0.676 nan 8.280 nan 0.000 0.556 66 A N 2.451 125.260 122.820 -0.019 0.000 1.990 66 A HA 0.180 4.500 4.320 0.000 0.000 0.232 66 A C 0.839 178.376 177.584 -0.079 0.000 2.680 66 A CA 0.226 52.238 52.037 -0.042 0.000 2.041 66 A CB -0.646 18.344 19.000 -0.017 0.000 0.411 66 A HN 0.520 nan 8.150 nan 0.000 0.918 67 E N -1.245 118.881 120.200 -0.124 0.000 4.079 67 E HA -0.253 4.097 4.350 0.000 0.000 0.188 67 E C 0.363 176.836 176.600 -0.211 0.000 1.200 67 E CA 1.903 58.209 56.400 -0.158 0.000 2.371 67 E CB -1.331 28.290 29.700 -0.131 0.000 1.792 67 E HN 0.757 nan 8.360 nan 0.000 0.412 68 L N 0.923 121.986 121.223 -0.266 0.000 2.472 68 L HA 0.381 4.721 4.340 0.000 0.000 0.260 68 L C 0.681 177.396 176.870 -0.258 0.000 1.209 68 L CA 0.259 54.849 54.840 -0.417 0.000 0.817 68 L CB 0.882 42.630 42.059 -0.517 0.000 1.106 68 L HN 0.215 nan 8.230 nan 0.000 0.479 69 S N 0.214 115.771 115.700 -0.238 0.000 2.537 69 S HA 0.714 5.184 4.470 0.000 0.000 0.270 69 S C -1.488 173.154 174.600 0.069 0.000 1.142 69 S CA -0.562 57.601 58.200 -0.062 0.000 0.870 69 S CB 1.911 65.087 63.200 -0.041 0.000 1.112 69 S HN 0.341 nan 8.310 nan 0.000 0.466 70 V N 2.527 122.499 119.914 0.097 0.000 2.971 70 V HA 0.715 4.836 4.120 0.000 0.000 0.309 70 V C -0.889 175.303 176.094 0.163 0.000 1.130 70 V CA -0.326 62.072 62.300 0.162 0.000 0.964 70 V CB 2.673 34.564 31.823 0.114 0.000 1.029 70 V HN 0.989 nan 8.190 nan 0.000 0.427 71 T N 6.175 120.849 114.554 0.199 0.000 2.833 71 T HA 0.552 4.902 4.350 0.000 0.000 0.297 71 T C -0.567 174.357 174.700 0.373 0.000 1.015 71 T CA -0.226 62.032 62.100 0.263 0.000 0.963 71 T CB 0.562 69.607 68.868 0.294 0.000 0.955 71 T HN 0.397 nan 8.240 nan 0.000 0.449 72 L N 2.732 124.163 121.223 0.348 0.000 2.305 72 L HA 0.657 4.997 4.340 0.000 0.000 0.281 72 L C 0.644 177.732 176.870 0.364 0.000 1.085 72 L CA -0.955 54.110 54.840 0.375 0.000 0.813 72 L CB 0.835 43.067 42.059 0.288 0.000 1.157 72 L HN 0.601 nan 8.230 nan 0.000 0.436 73 A N 4.835 127.879 122.820 0.373 0.000 2.260 73 A HA 0.600 4.920 4.320 0.000 0.000 0.312 73 A C -0.618 177.083 177.584 0.194 0.000 1.321 73 A CA -0.439 51.708 52.037 0.184 0.000 0.928 73 A CB 0.244 19.251 19.000 0.012 0.000 1.158 73 A HN 0.499 nan 8.150 nan 0.000 0.542 74 L N 2.396 123.727 121.223 0.180 0.000 2.289 74 L HA 0.342 4.682 4.340 0.000 0.000 0.285 74 L C 0.067 177.085 176.870 0.247 0.000 1.049 74 L CA -0.087 54.869 54.840 0.193 0.000 0.804 74 L CB 1.488 43.621 42.059 0.123 0.000 1.195 74 L HN 0.685 nan 8.230 nan 0.000 0.428 75 D N 2.188 122.761 120.400 0.288 0.000 2.317 75 D HA 0.093 4.733 4.640 0.000 0.000 0.252 75 D C 1.031 177.355 176.300 0.040 0.000 1.174 75 D CA -0.109 54.001 54.000 0.182 0.000 0.866 75 D CB 1.498 42.413 40.800 0.191 0.000 1.127 75 D HN 0.284 nan 8.370 nan 0.000 0.467 76 V N 3.473 123.346 119.914 -0.069 0.000 2.380 76 V HA -0.276 3.844 4.120 0.000 0.000 0.251 76 V C 2.442 178.529 176.094 -0.012 0.000 1.063 76 V CA 2.521 64.796 62.300 -0.042 0.000 1.055 76 V CB -0.886 30.885 31.823 -0.086 0.000 0.657 76 V HN 0.841 nan 8.190 nan 0.000 0.455 77 T N -0.982 113.544 114.554 -0.046 0.000 3.035 77 T HA -0.070 4.280 4.350 0.000 0.000 0.268 77 T C 0.978 175.736 174.700 0.096 0.000 1.109 77 T CA 1.259 63.353 62.100 -0.010 0.000 1.119 77 T CB -0.276 68.544 68.868 -0.079 0.000 0.900 77 T HN 0.685 nan 8.240 nan 0.000 0.503 78 N N -0.144 118.654 118.700 0.163 0.000 2.261 78 N HA 0.343 5.083 4.740 0.000 0.000 0.241 78 N C 0.608 176.276 175.510 0.262 0.000 1.374 78 N CA 0.093 53.353 53.050 0.350 0.000 0.802 78 N CB -0.245 38.425 38.487 0.306 0.000 1.339 78 N HN 0.449 nan 8.380 nan 0.000 0.498 79 A N -0.258 122.646 122.820 0.139 0.000 2.744 79 A HA -0.294 4.026 4.320 0.000 0.000 0.300 79 A C -0.430 177.205 177.584 0.085 0.000 1.512 79 A CA 0.761 52.827 52.037 0.048 0.000 0.851 79 A CB -2.711 16.232 19.000 -0.095 0.000 0.987 79 A HN 0.641 nan 8.150 nan 0.000 0.507 80 Y N -0.605 119.717 120.300 0.036 0.000 2.336 80 Y HA 0.427 4.977 4.550 0.000 0.000 0.335 80 Y C 0.580 176.546 175.900 0.110 0.000 1.046 80 Y CA -0.028 58.097 58.100 0.041 0.000 1.198 80 Y CB 1.075 39.565 38.460 0.051 0.000 1.182 80 Y HN 0.206 nan 8.280 nan 0.000 0.502 81 V N 8.367 128.284 119.914 0.005 0.000 2.403 81 V HA -0.048 4.072 4.120 0.000 0.000 0.265 81 V C 0.835 177.161 176.094 0.386 0.000 1.034 81 V CA 0.430 62.840 62.300 0.185 0.000 1.036 81 V CB 0.111 32.031 31.823 0.162 0.000 1.032 81 V HN 0.859 nan 8.190 nan 0.000 0.478 82 V N 2.480 122.676 119.914 0.470 0.000 3.506 82 V HA 0.667 4.787 4.120 0.000 0.000 0.263 82 V C 0.890 177.288 176.094 0.506 0.000 1.203 82 V CA 1.013 63.629 62.300 0.526 0.000 1.133 82 V CB -0.518 31.480 31.823 0.292 0.000 0.802 82 V HN 0.979 nan 8.190 nan 0.000 0.459 83 G N -0.326 108.751 108.800 0.463 0.000 2.333 83 G HA2 0.475 4.435 3.960 0.000 0.000 0.288 83 G HA3 0.475 4.435 3.960 0.000 0.000 0.288 83 G C -1.563 173.672 174.900 0.558 0.000 1.286 83 G CA -0.135 45.227 45.100 0.438 0.000 0.865 83 G HN 1.133 nan 8.290 nan 0.000 0.506 84 Y N -1.295 119.093 120.300 0.147 0.000 2.656 84 Y HA 0.872 5.422 4.550 0.000 0.000 0.334 84 Y C -0.911 174.740 175.900 -0.416 0.000 1.179 84 Y CA -1.496 56.632 58.100 0.046 0.000 1.050 84 Y CB 1.356 39.876 38.460 0.101 0.000 1.308 84 Y HN 0.756 nan 8.280 nan 0.000 0.456 85 R N 2.191 122.325 120.500 -0.610 0.000 2.562 85 R HA 0.916 5.256 4.340 0.000 0.000 0.298 85 R C -1.761 174.408 176.300 -0.218 0.000 0.961 85 R CA -0.795 54.827 56.100 -0.796 0.000 0.881 85 R CB 1.567 31.191 30.300 -1.127 0.000 1.159 85 R HN 1.151 nan 8.270 nan 0.000 0.450 86 A N 3.252 125.957 122.820 -0.193 0.000 2.414 86 A HA 0.593 4.913 4.320 0.000 0.000 0.286 86 A C 0.383 177.911 177.584 -0.093 0.000 1.073 86 A CA -0.002 52.026 52.037 -0.016 0.000 0.727 86 A CB 1.236 20.211 19.000 -0.041 0.000 1.215 86 A HN 1.074 nan 8.150 nan 0.000 0.430 87 G N 2.959 111.806 108.800 0.079 0.000 2.629 87 G HA2 -0.398 3.562 3.960 0.000 0.000 0.313 87 G HA3 -0.398 3.562 3.960 0.000 0.000 0.313 87 G C 0.898 175.785 174.900 -0.023 0.000 1.217 87 G CA 0.871 46.016 45.100 0.075 0.000 0.994 87 G HN 1.775 nan 8.290 nan 0.000 0.549 88 N N 1.131 119.804 118.700 -0.045 0.000 2.322 88 N HA 0.230 4.971 4.740 0.000 0.000 0.194 88 N C 0.261 175.690 175.510 -0.136 0.000 1.126 88 N CA 1.115 54.126 53.050 -0.065 0.000 0.845 88 N CB 0.442 38.909 38.487 -0.033 0.000 0.976 88 N HN 0.505 nan 8.380 nan 0.000 0.475 89 S N -0.140 115.442 115.700 -0.196 0.000 2.548 89 S HA 0.762 5.232 4.470 0.000 0.000 0.286 89 S C -1.078 173.178 174.600 -0.574 0.000 1.098 89 S CA -0.793 57.204 58.200 -0.338 0.000 0.930 89 S CB 2.086 65.157 63.200 -0.215 0.000 1.070 89 S HN 0.428 nan 8.310 nan 0.000 0.480 90 A N 2.123 124.460 122.820 -0.805 0.000 2.335 90 A HA 0.761 5.082 4.320 0.000 0.000 0.304 90 A C -1.770 175.061 177.584 -1.254 0.000 1.118 90 A CA -0.535 50.903 52.037 -0.999 0.000 0.757 90 A CB 0.434 18.959 19.000 -0.793 0.000 1.188 90 A HN 0.720 nan 8.150 nan 0.000 0.460 91 Y N 1.423 121.063 120.300 -1.099 0.000 2.335 91 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 91 Y C -0.662 174.678 175.900 -0.934 0.000 0.977 91 Y CA -0.569 56.929 58.100 -1.002 0.000 1.114 91 Y CB 1.570 39.498 38.460 -0.887 0.000 1.182 91 Y HN 0.574 nan 8.280 nan 0.000 0.463 92 F N 2.248 121.946 119.950 -0.419 0.000 2.522 92 F HA 0.513 5.040 4.527 0.000 0.000 0.324 92 F C -0.510 175.197 175.800 -0.156 0.000 1.077 92 F CA -1.659 56.211 58.000 -0.218 0.000 0.944 92 F CB 0.836 39.766 39.000 -0.116 0.000 1.175 92 F HN 0.250 nan 8.300 nan 0.000 0.468 93 F N 1.138 121.298 119.950 0.351 0.000 2.459 93 F HA 0.092 4.619 4.527 0.000 0.000 0.346 93 F C 1.184 177.108 175.800 0.206 0.000 1.128 93 F CA -0.309 57.866 58.000 0.291 0.000 1.268 93 F CB 0.154 39.277 39.000 0.205 0.000 1.161 93 F HN 0.419 nan 8.300 nan 0.000 0.583 94 H N 5.668 124.926 119.070 0.314 0.000 3.191 94 H HA 0.046 4.602 4.556 0.000 0.000 0.261 94 H C -2.130 173.272 175.328 0.124 0.000 1.013 94 H CA -1.510 54.638 56.048 0.167 0.000 1.457 94 H CB 0.287 30.129 29.762 0.134 0.000 1.535 94 H HN 0.251 nan 8.280 nan 0.000 0.518 95 P HA -0.079 nan 4.420 nan 0.000 0.264 95 P C -0.345 176.718 177.300 -0.395 0.000 1.183 95 P CA 0.090 63.034 63.100 -0.261 0.000 0.763 95 P CB 0.840 32.406 31.700 -0.223 0.000 0.807 96 D N 1.424 121.699 120.400 -0.207 0.000 2.463 96 D HA 0.102 4.742 4.640 0.000 0.000 0.224 96 D C 0.266 176.506 176.300 -0.100 0.000 1.174 96 D CA 0.351 54.269 54.000 -0.136 0.000 0.829 96 D CB -0.191 40.575 40.800 -0.056 0.000 0.993 96 D HN 0.553 nan 8.370 nan 0.000 0.497 97 N N -1.808 116.822 118.700 -0.116 0.000 2.745 97 N HA 0.005 4.745 4.740 0.000 0.000 0.256 97 N C 0.379 175.838 175.510 -0.086 0.000 1.268 97 N CA -0.694 52.308 53.050 -0.081 0.000 0.887 97 N CB 1.330 39.775 38.487 -0.070 0.000 1.575 97 N HN -0.265 nan 8.380 nan 0.000 0.496 98 Q N 0.117 119.881 119.800 -0.061 0.000 2.135 98 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 98 Q C 1.054 177.018 176.000 -0.059 0.000 0.981 98 Q CA 1.858 57.629 55.803 -0.055 0.000 0.856 98 Q CB 0.010 28.727 28.738 -0.034 0.000 0.902 98 Q HN 0.780 nan 8.270 nan 0.000 0.425 99 E N -0.237 119.929 120.200 -0.056 0.000 2.051 99 E HA -0.197 4.153 4.350 0.000 0.000 0.192 99 E C 1.516 178.078 176.600 -0.064 0.000 0.991 99 E CA 1.353 57.722 56.400 -0.052 0.000 0.799 99 E CB 0.096 29.765 29.700 -0.051 0.000 0.748 99 E HN 0.453 nan 8.360 nan 0.000 0.449 100 D N 0.061 120.415 120.400 -0.076 0.000 2.144 100 D HA -0.138 4.502 4.640 0.000 0.000 0.199 100 D C 1.774 178.005 176.300 -0.116 0.000 0.984 100 D CA 1.142 55.096 54.000 -0.077 0.000 0.834 100 D CB -0.314 40.434 40.800 -0.087 0.000 0.955 100 D HN 0.214 nan 8.370 nan 0.000 0.465 101 A N 1.187 123.929 122.820 -0.129 0.000 1.917 101 A HA -0.273 4.047 4.320 0.000 0.000 0.219 101 A C 2.121 179.603 177.584 -0.170 0.000 1.182 101 A CA 2.100 54.046 52.037 -0.152 0.000 0.633 101 A CB -0.683 18.247 19.000 -0.116 0.000 0.819 101 A HN 0.383 nan 8.150 nan 0.000 0.448 102 E N 0.069 120.192 120.200 -0.129 0.000 2.031 102 E HA -0.154 4.196 4.350 0.000 0.000 0.193 102 E C 2.129 178.557 176.600 -0.286 0.000 0.994 102 E CA 1.333 57.654 56.400 -0.131 0.000 0.800 102 E CB -0.380 29.294 29.700 -0.043 0.000 0.752 102 E HN 0.488 nan 8.360 nan 0.000 0.447 103 A N 1.212 123.910 122.820 -0.202 0.000 1.908 103 A HA -0.169 4.151 4.320 0.000 0.000 0.218 103 A C 2.262 179.620 177.584 -0.375 0.000 1.181 103 A CA 1.447 53.371 52.037 -0.188 0.000 0.627 103 A CB -0.717 18.333 19.000 0.082 0.000 0.818 103 A HN 0.431 nan 8.150 nan 0.000 0.445 104 I N -0.298 120.026 120.570 -0.410 0.000 2.361 104 I HA -0.212 3.959 4.170 0.000 0.000 0.251 104 I C 2.252 177.935 176.117 -0.724 0.000 1.133 104 I CA 1.616 62.494 61.300 -0.704 0.000 1.413 104 I CB -0.169 37.403 38.000 -0.712 0.000 1.073 104 I HN 0.278 nan 8.210 nan 0.000 0.424 105 T N -0.195 114.026 114.554 -0.555 0.000 2.882 105 T HA -0.232 4.118 4.350 0.000 0.000 0.268 105 T C 1.248 175.843 174.700 -0.175 0.000 1.104 105 T CA 1.331 63.229 62.100 -0.337 0.000 1.118 105 T CB -0.439 68.261 68.868 -0.281 0.000 0.831 105 T HN 0.418 nan 8.240 nan 0.000 0.529 106 H N -0.796 118.183 119.070 -0.151 0.000 2.586 106 H HA 0.323 4.879 4.556 0.000 0.000 0.273 106 H C 1.687 176.844 175.328 -0.285 0.000 0.997 106 H CA -0.550 55.396 56.048 -0.170 0.000 1.177 106 H CB -0.041 29.609 29.762 -0.186 0.000 1.471 106 H HN 0.208 nan 8.280 nan 0.000 0.538 107 L N -0.065 121.014 121.223 -0.241 0.000 1.960 107 L HA 0.012 4.352 4.340 0.000 0.000 0.209 107 L C 0.503 177.218 176.870 -0.259 0.000 1.090 107 L CA 1.563 56.170 54.840 -0.389 0.000 0.759 107 L CB -0.867 40.831 42.059 -0.601 0.000 0.892 107 L HN 0.081 nan 8.230 nan 0.000 0.436 108 F N -0.465 119.582 119.950 0.162 0.000 2.438 108 F HA 0.246 4.773 4.527 0.000 0.000 0.315 108 F C 1.614 177.475 175.800 0.102 0.000 1.258 108 F CA -0.292 57.785 58.000 0.129 0.000 1.180 108 F CB -0.083 38.956 39.000 0.066 0.000 1.412 108 F HN -0.078 nan 8.300 nan 0.000 0.544 109 T N -0.454 114.246 114.554 0.243 0.000 2.869 109 T HA -0.187 4.163 4.350 0.000 0.000 0.270 109 T C 1.609 176.393 174.700 0.140 0.000 1.082 109 T CA 1.738 63.948 62.100 0.183 0.000 1.123 109 T CB -0.115 68.879 68.868 0.211 0.000 0.856 109 T HN 0.409 nan 8.240 nan 0.000 0.499 110 D N 1.203 121.693 120.400 0.151 0.000 2.144 110 D HA -0.045 4.595 4.640 0.000 0.000 0.199 110 D C 1.337 177.668 176.300 0.052 0.000 0.984 110 D CA 0.600 54.659 54.000 0.098 0.000 0.834 110 D CB -0.714 40.149 40.800 0.105 0.000 0.955 110 D HN 0.408 nan 8.370 nan 0.000 0.465 111 V N -0.082 119.856 119.914 0.040 0.000 2.999 111 V HA -0.058 4.062 4.120 0.000 0.000 0.307 111 V C 1.466 177.520 176.094 -0.066 0.000 1.084 111 V CA -0.362 61.916 62.300 -0.038 0.000 1.155 111 V CB 0.675 32.426 31.823 -0.119 0.000 0.975 111 V HN -0.170 nan 8.190 nan 0.000 0.490 112 Q N 1.586 121.334 119.800 -0.087 0.000 2.045 112 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 112 Q C 0.816 176.727 176.000 -0.148 0.000 0.991 112 Q CA 2.285 58.032 55.803 -0.093 0.000 0.851 112 Q CB -0.138 28.550 28.738 -0.083 0.000 0.911 112 Q HN 0.945 nan 8.270 nan 0.000 0.418 113 N N -1.043 117.509 118.700 -0.246 0.000 2.647 113 N HA 0.098 4.838 4.740 0.000 0.000 0.259 113 N C -1.660 173.481 175.510 -0.615 0.000 1.098 113 N CA -0.382 52.453 53.050 -0.357 0.000 0.984 113 N CB 1.272 39.537 38.487 -0.370 0.000 1.683 113 N HN 0.074 nan 8.380 nan 0.000 0.501 114 R N 1.490 121.709 120.500 -0.468 0.000 2.490 114 R HA 0.337 4.677 4.340 0.000 0.000 0.280 114 R C -0.914 175.045 176.300 -0.568 0.000 1.077 114 R CA -0.031 55.790 56.100 -0.464 0.000 1.065 114 R CB 0.253 30.503 30.300 -0.083 0.000 1.003 114 R HN 0.383 nan 8.270 nan 0.000 0.470 115 Y N 0.508 120.525 120.300 -0.472 0.000 2.328 115 Y HA 0.263 4.813 4.550 0.000 0.000 0.336 115 Y C -0.031 175.686 175.900 -0.305 0.000 0.960 115 Y CA -0.690 57.196 58.100 -0.357 0.000 1.134 115 Y CB 2.481 40.677 38.460 -0.440 0.000 1.166 115 Y HN 0.544 nan 8.280 nan 0.000 0.464 116 T N 4.771 119.330 114.554 0.010 0.000 2.794 116 T HA 0.433 4.783 4.350 0.000 0.000 0.280 116 T C -0.280 174.426 174.700 0.010 0.000 0.987 116 T CA -0.628 61.481 62.100 0.014 0.000 0.993 116 T CB 0.223 69.171 68.868 0.132 0.000 0.939 116 T HN 0.171 nan 8.240 nan 0.000 0.449 117 F N 1.186 121.136 119.950 -0.001 0.000 2.485 117 F HA 0.395 4.922 4.527 0.000 0.000 0.327 117 F C 1.595 177.311 175.800 -0.140 0.000 1.203 117 F CA -0.922 56.945 58.000 -0.222 0.000 1.295 117 F CB 0.245 38.754 39.000 -0.818 0.000 1.191 117 F HN 0.662 nan 8.300 nan 0.000 0.588 118 A N 1.283 124.142 122.820 0.065 0.000 2.132 118 A HA 0.161 4.481 4.320 0.000 0.000 0.213 118 A C 0.314 177.922 177.584 0.040 0.000 1.154 118 A CA 0.270 52.316 52.037 0.015 0.000 0.753 118 A CB -0.931 18.140 19.000 0.118 0.000 0.826 118 A HN 0.533 nan 8.150 nan 0.000 0.469 119 F N -2.229 117.821 119.950 0.167 0.000 2.457 119 F HA 0.782 5.309 4.527 0.000 0.000 0.330 119 F C 0.627 176.573 175.800 0.243 0.000 1.069 119 F CA -1.284 56.792 58.000 0.127 0.000 1.009 119 F CB 0.128 39.151 39.000 0.039 0.000 1.276 119 F HN -0.001 nan 8.300 nan 0.000 0.492 120 G N -0.946 108.087 108.800 0.390 0.000 2.502 120 G HA2 0.434 4.394 3.960 0.000 0.000 0.305 120 G HA3 0.434 4.394 3.960 0.000 0.000 0.305 120 G C 0.480 175.353 174.900 -0.045 0.000 1.190 120 G CA -0.648 44.578 45.100 0.209 0.000 0.933 120 G HN 1.092 nan 8.290 nan 0.000 0.503 121 G N -0.184 108.342 108.800 -0.458 0.000 2.939 121 G HA2 -0.002 3.958 3.960 0.000 0.000 0.210 121 G HA3 -0.002 3.958 3.960 0.000 0.000 0.210 121 G C 0.675 175.174 174.900 -0.669 0.000 1.160 121 G CA -0.288 43.991 45.100 -1.369 0.000 0.770 121 G HN 0.724 nan 8.290 nan 0.000 0.543 122 N N 0.475 119.033 118.700 -0.238 0.000 2.454 122 N HA -0.043 4.697 4.740 0.000 0.000 0.260 122 N C 0.540 175.974 175.510 -0.128 0.000 1.218 122 N CA -0.332 52.632 53.050 -0.143 0.000 0.904 122 N CB 0.943 39.433 38.487 0.004 0.000 1.065 122 N HN 0.084 nan 8.380 nan 0.000 0.462 123 Y N 1.076 121.332 120.300 -0.074 0.000 2.096 123 Y HA -0.271 4.279 4.550 0.000 0.000 0.278 123 Y C 1.881 177.753 175.900 -0.047 0.000 1.192 123 Y CA 1.678 59.740 58.100 -0.063 0.000 1.143 123 Y CB -0.557 37.880 38.460 -0.038 0.000 0.963 123 Y HN 0.528 nan 8.280 nan 0.000 0.505 124 D N -0.411 120.073 120.400 0.139 0.000 2.160 124 D HA -0.243 4.397 4.640 0.000 0.000 0.189 124 D C 2.384 178.701 176.300 0.029 0.000 1.003 124 D CA 1.885 55.925 54.000 0.067 0.000 0.846 124 D CB -0.292 40.540 40.800 0.054 0.000 0.949 124 D HN 0.169 nan 8.370 nan 0.000 0.446 125 R N -0.223 120.287 120.500 0.016 0.000 2.075 125 R HA -0.042 4.298 4.340 0.000 0.000 0.232 125 R C 2.285 178.543 176.300 -0.070 0.000 1.126 125 R CA 0.658 56.748 56.100 -0.016 0.000 0.963 125 R CB -0.628 29.684 30.300 0.019 0.000 0.858 125 R HN 0.084 nan 8.270 nan 0.000 0.435 126 L N 0.943 122.137 121.223 -0.048 0.000 2.046 126 L HA -0.114 4.226 4.340 0.000 0.000 0.208 126 L C 1.915 178.766 176.870 -0.033 0.000 1.077 126 L CA 1.851 56.657 54.840 -0.055 0.000 0.747 126 L CB -0.518 41.555 42.059 0.023 0.000 0.896 126 L HN 0.280 nan 8.230 nan 0.000 0.432 127 E N -1.401 118.801 120.200 0.005 0.000 2.152 127 E HA -0.238 4.112 4.350 0.000 0.000 0.192 127 E C 2.059 178.639 176.600 -0.034 0.000 0.983 127 E CA 0.682 57.075 56.400 -0.010 0.000 0.818 127 E CB -0.051 29.645 29.700 -0.007 0.000 0.758 127 E HN 0.533 nan 8.360 nan 0.000 0.467 128 Q N 0.538 120.313 119.800 -0.042 0.000 2.020 128 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 128 Q C 1.959 177.912 176.000 -0.079 0.000 0.982 128 Q CA 1.094 56.867 55.803 -0.050 0.000 0.838 128 Q CB 0.110 28.821 28.738 -0.045 0.000 0.899 128 Q HN 0.182 nan 8.270 nan 0.000 0.423 129 L N 0.409 121.552 121.223 -0.133 0.000 2.141 129 L HA -0.043 4.297 4.340 0.000 0.000 0.209 129 L C 2.276 179.070 176.870 -0.127 0.000 1.094 129 L CA 1.706 56.437 54.840 -0.181 0.000 0.763 129 L CB -1.210 40.629 42.059 -0.368 0.000 0.908 129 L HN 0.268 nan 8.230 nan 0.000 0.437 130 A N -0.778 121.986 122.820 -0.093 0.000 2.168 130 A HA 0.251 4.571 4.320 0.000 0.000 0.215 130 A C 1.837 179.396 177.584 -0.042 0.000 1.152 130 A CA 0.789 52.792 52.037 -0.056 0.000 0.716 130 A CB -0.835 18.146 19.000 -0.031 0.000 0.794 130 A HN 0.498 nan 8.150 nan 0.000 0.465 131 G N -0.809 107.965 108.800 -0.043 0.000 2.283 131 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 131 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 131 G C -0.129 174.755 174.900 -0.026 0.000 1.029 131 G CA 0.535 45.616 45.100 -0.032 0.000 0.840 131 G HN 0.563 nan 8.290 nan 0.000 0.505 132 N N -1.194 117.490 118.700 -0.027 0.000 2.452 132 N HA 0.390 5.130 4.740 0.000 0.000 0.277 132 N C -0.790 174.703 175.510 -0.030 0.000 1.078 132 N CA -0.689 52.346 53.050 -0.026 0.000 0.947 132 N CB 1.513 39.986 38.487 -0.023 0.000 1.655 132 N HN 0.017 nan 8.380 nan 0.000 0.490 133 L N 2.440 123.642 121.223 -0.034 0.000 2.395 133 L HA 0.384 4.724 4.340 0.000 0.000 0.269 133 L C 2.112 178.944 176.870 -0.063 0.000 1.133 133 L CA 0.243 55.054 54.840 -0.048 0.000 0.812 133 L CB 0.470 42.502 42.059 -0.045 0.000 1.125 133 L HN 0.496 nan 8.230 nan 0.000 0.452 134 R N 1.011 121.450 120.500 -0.102 0.000 2.228 134 R HA -0.246 4.094 4.340 0.000 0.000 0.259 134 R C 0.828 177.071 176.300 -0.095 0.000 1.183 134 R CA 1.778 57.800 56.100 -0.131 0.000 1.002 134 R CB -0.015 30.136 30.300 -0.248 0.000 0.879 134 R HN 0.634 nan 8.270 nan 0.000 0.467 135 E N -0.822 119.332 120.200 -0.077 0.000 2.502 135 E HA -0.028 4.322 4.350 0.000 0.000 0.194 135 E C 0.661 177.237 176.600 -0.040 0.000 1.062 135 E CA 0.579 56.946 56.400 -0.055 0.000 0.867 135 E CB 0.158 29.830 29.700 -0.047 0.000 0.888 135 E HN 0.467 nan 8.360 nan 0.000 0.510 136 N N -0.429 118.248 118.700 -0.039 0.000 2.348 136 N HA 0.183 4.923 4.740 0.000 0.000 0.183 136 N C -0.136 175.359 175.510 -0.025 0.000 1.094 136 N CA -0.154 52.879 53.050 -0.028 0.000 0.885 136 N CB 0.816 39.288 38.487 -0.026 0.000 1.065 136 N HN 0.024 nan 8.380 nan 0.000 0.472 137 I N 1.909 122.461 120.570 -0.029 0.000 2.441 137 I HA 0.060 4.230 4.170 0.000 0.000 0.287 137 I C 0.130 176.234 176.117 -0.021 0.000 1.049 137 I CA -0.009 61.278 61.300 -0.022 0.000 1.381 137 I CB 0.854 38.842 38.000 -0.020 0.000 1.409 137 I HN 0.044 nan 8.210 nan 0.000 0.523 138 E N 6.276 126.467 120.200 -0.015 0.000 2.283 138 E HA 0.621 4.971 4.350 0.000 0.000 0.271 138 E C -0.956 175.637 176.600 -0.011 0.000 1.031 138 E CA -0.663 55.728 56.400 -0.015 0.000 0.868 138 E CB 1.787 31.480 29.700 -0.012 0.000 1.094 138 E HN 0.402 nan 8.360 nan 0.000 0.401 139 L N 0.489 121.703 121.223 -0.015 0.000 2.301 139 L HA 0.836 5.176 4.340 0.000 0.000 0.264 139 L C 0.285 177.141 176.870 -0.024 0.000 1.016 139 L CA -0.710 54.121 54.840 -0.014 0.000 0.821 139 L CB 2.117 44.165 42.059 -0.018 0.000 1.346 139 L HN 0.791 nan 8.230 nan 0.000 0.429 140 G N 0.342 109.124 108.800 -0.030 0.000 2.361 140 G HA2 -0.119 3.841 3.960 0.000 0.000 0.331 140 G HA3 -0.119 3.841 3.960 0.000 0.000 0.331 140 G C -0.406 174.479 174.900 -0.025 0.000 1.324 140 G CA -0.252 44.821 45.100 -0.045 0.000 0.984 140 G HN 0.522 nan 8.290 nan 0.000 0.586 141 N N -0.267 118.419 118.700 -0.024 0.000 2.120 141 N HA -0.040 4.700 4.740 0.000 0.000 0.188 141 N C 2.518 178.036 175.510 0.014 0.000 1.024 141 N CA 3.024 56.082 53.050 0.014 0.000 0.852 141 N CB -0.668 37.824 38.487 0.010 0.000 1.003 141 N HN 0.967 nan 8.380 nan 0.000 0.424 142 G N 0.821 109.621 108.800 0.001 0.000 2.491 142 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 142 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 142 G C -0.670 174.231 174.900 0.002 0.000 1.180 142 G CA 0.738 45.837 45.100 -0.001 0.000 0.774 142 G HN 0.380 nan 8.290 nan 0.000 0.562 143 P HA -0.083 nan 4.420 nan 0.000 0.217 143 P C 1.923 179.228 177.300 0.009 0.000 1.148 143 P CA 0.566 63.667 63.100 0.003 0.000 0.828 143 P CB -0.033 31.668 31.700 0.002 0.000 0.783 144 L N -0.145 121.093 121.223 0.026 0.000 2.131 144 L HA -0.089 4.252 4.340 0.000 0.000 0.206 144 L C 2.064 178.943 176.870 0.016 0.000 1.087 144 L CA 1.754 56.619 54.840 0.041 0.000 0.767 144 L CB -1.151 40.972 42.059 0.106 0.000 0.917 144 L HN -0.066 nan 8.230 nan 0.000 0.441 145 E N -0.293 119.911 120.200 0.007 0.000 2.049 145 E HA -0.295 4.055 4.350 0.000 0.000 0.198 145 E C 1.959 178.545 176.600 -0.023 0.000 1.007 145 E CA 1.808 58.198 56.400 -0.016 0.000 0.809 145 E CB -0.311 29.379 29.700 -0.017 0.000 0.749 145 E HN 0.621 nan 8.360 nan 0.000 0.450 146 E N 0.721 120.913 120.200 -0.013 0.000 2.085 146 E HA -0.197 4.153 4.350 0.000 0.000 0.194 146 E C 2.045 178.628 176.600 -0.029 0.000 0.994 146 E CA 1.138 57.532 56.400 -0.011 0.000 0.801 146 E CB -0.144 29.553 29.700 -0.004 0.000 0.743 146 E HN 0.271 nan 8.360 nan 0.000 0.453 147 A N 0.669 123.464 122.820 -0.042 0.000 1.968 147 A HA -0.090 4.231 4.320 0.000 0.000 0.217 147 A C 2.103 179.612 177.584 -0.123 0.000 1.169 147 A CA 0.736 52.723 52.037 -0.085 0.000 0.638 147 A CB -0.371 18.585 19.000 -0.072 0.000 0.812 147 A HN 0.130 nan 8.150 nan 0.000 0.446 148 I N -0.426 120.091 120.570 -0.087 0.000 2.315 148 I HA -0.182 3.989 4.170 0.000 0.000 0.248 148 I C 2.587 178.644 176.117 -0.099 0.000 1.117 148 I CA 1.197 62.441 61.300 -0.093 0.000 1.404 148 I CB -0.233 37.732 38.000 -0.059 0.000 1.071 148 I HN 0.189 nan 8.210 nan 0.000 0.419 149 S N 0.863 116.507 115.700 -0.094 0.000 2.356 149 S HA -0.138 4.332 4.470 0.000 0.000 0.223 149 S C 2.293 176.842 174.600 -0.085 0.000 1.032 149 S CA 1.371 59.497 58.200 -0.123 0.000 1.005 149 S CB -0.349 62.825 63.200 -0.043 0.000 0.867 149 S HN 0.534 nan 8.310 nan 0.000 0.449 150 A N 1.102 123.900 122.820 -0.037 0.000 1.972 150 A HA -0.020 4.300 4.320 0.000 0.000 0.219 150 A C 1.993 179.539 177.584 -0.062 0.000 1.169 150 A CA 1.066 53.099 52.037 -0.007 0.000 0.635 150 A CB -0.543 18.435 19.000 -0.037 0.000 0.810 150 A HN 0.357 nan 8.150 nan 0.000 0.446 151 L N -2.031 119.084 121.223 -0.180 0.000 2.027 151 L HA -0.110 4.231 4.340 0.000 0.000 0.206 151 L C 2.318 179.182 176.870 -0.009 0.000 1.074 151 L CA 1.825 56.497 54.840 -0.281 0.000 0.745 151 L CB -1.367 40.386 42.059 -0.510 0.000 0.898 151 L HN 0.576 nan 8.230 nan 0.000 0.433 152 Y N -1.296 118.923 120.300 -0.134 0.000 2.145 152 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 152 Y C 2.296 178.135 175.900 -0.103 0.000 1.145 152 Y CA 1.658 59.666 58.100 -0.152 0.000 1.148 152 Y CB -0.310 37.911 38.460 -0.398 0.000 0.981 152 Y HN 0.169 nan 8.280 nan 0.000 0.507 153 Y N -1.704 118.654 120.300 0.098 0.000 2.616 153 Y HA -0.147 4.403 4.550 0.000 0.000 0.296 153 Y C 1.959 177.839 175.900 -0.034 0.000 1.154 153 Y CA 0.247 58.360 58.100 0.021 0.000 1.325 153 Y CB -1.272 37.230 38.460 0.071 0.000 1.007 153 Y HN 0.309 nan 8.280 nan 0.000 0.542 154 Y N 0.671 120.957 120.300 -0.024 0.000 2.421 154 Y HA -0.215 4.335 4.550 0.000 0.000 0.292 154 Y C 2.522 178.302 175.900 -0.200 0.000 1.136 154 Y CA 1.133 59.152 58.100 -0.134 0.000 1.255 154 Y CB -0.129 38.200 38.460 -0.218 0.000 0.991 154 Y HN 0.163 nan 8.280 nan 0.000 0.552 155 S N -1.709 113.927 115.700 -0.106 0.000 2.387 155 S HA -0.172 4.298 4.470 0.000 0.000 0.226 155 S C 1.965 176.520 174.600 -0.076 0.000 1.026 155 S CA 1.355 59.539 58.200 -0.026 0.000 0.972 155 S CB -1.217 61.914 63.200 -0.114 0.000 0.814 155 S HN 0.599 nan 8.310 nan 0.000 0.477 156 T N -1.466 113.047 114.554 -0.068 0.000 2.739 156 T HA 0.497 4.847 4.350 0.000 0.000 0.249 156 T C 1.738 176.395 174.700 -0.072 0.000 1.050 156 T CA 1.085 63.170 62.100 -0.024 0.000 1.165 156 T CB -0.737 68.180 68.868 0.082 0.000 0.872 156 T HN 0.657 nan 8.240 nan 0.000 0.411 157 G N -0.588 108.162 108.800 -0.083 0.000 4.094 157 G HA2 0.297 4.257 3.960 0.000 0.000 0.177 157 G HA3 0.297 4.257 3.960 0.000 0.000 0.177 157 G C 1.433 176.272 174.900 -0.102 0.000 1.135 157 G CA 0.476 45.507 45.100 -0.115 0.000 0.922 157 G HN 0.703 nan 8.290 nan 0.000 0.533 158 G N 0.880 109.646 108.800 -0.056 0.000 2.649 158 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 158 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 158 G C 1.468 176.370 174.900 0.004 0.000 1.189 158 G CA 2.760 47.849 45.100 -0.019 0.000 0.777 158 G HN 1.270 nan 8.290 nan 0.000 0.602 159 T N -1.168 113.403 114.554 0.029 0.000 14.015 159 T HA -0.367 3.983 4.350 0.000 0.000 0.419 159 T C 0.582 175.390 174.700 0.181 0.000 1.441 159 T CA 2.408 64.569 62.100 0.102 0.000 2.337 159 T CB -1.000 67.787 68.868 -0.135 0.000 2.767 159 T HN 1.349 nan 8.240 nan 0.000 0.341 160 Q N 0.512 120.394 119.800 0.136 0.000 2.387 160 Q HA -0.102 4.238 4.340 0.000 0.000 0.342 160 Q C 0.334 176.398 176.000 0.106 0.000 1.318 160 Q CA 0.731 56.595 55.803 0.101 0.000 0.909 160 Q CB -0.937 27.837 28.738 0.060 0.000 1.032 160 Q HN 0.545 nan 8.270 nan 0.000 0.308 161 L N 5.255 126.542 121.223 0.106 0.000 2.021 161 L HA -0.125 4.215 4.340 0.000 0.000 0.215 161 L C -0.794 176.044 176.870 -0.054 0.000 1.074 161 L CA 2.756 57.613 54.840 0.029 0.000 0.760 161 L CB -0.856 41.214 42.059 0.018 0.000 0.889 161 L HN 0.594 nan 8.230 nan 0.000 0.433 162 P HA -0.157 nan 4.420 nan 0.000 0.216 162 P C 1.586 178.867 177.300 -0.032 0.000 1.157 162 P CA 2.157 65.227 63.100 -0.049 0.000 0.880 162 P CB -0.146 31.536 31.700 -0.030 0.000 0.791 163 T N -0.190 114.357 114.554 -0.012 0.000 2.812 163 T HA -0.072 4.278 4.350 0.000 0.000 0.264 163 T C 1.703 176.386 174.700 -0.030 0.000 1.042 163 T CA 0.588 62.682 62.100 -0.009 0.000 1.140 163 T CB -0.855 68.019 68.868 0.010 0.000 0.870 163 T HN 0.016 nan 8.240 nan 0.000 0.445 164 L N 1.311 122.511 121.223 -0.038 0.000 1.989 164 L HA -0.146 4.195 4.340 0.000 0.000 0.211 164 L C 2.804 179.666 176.870 -0.013 0.000 1.071 164 L CA 2.270 57.048 54.840 -0.103 0.000 0.749 164 L CB -1.145 40.821 42.059 -0.154 0.000 0.890 164 L HN 0.300 nan 8.230 nan 0.000 0.431 165 A N 0.088 122.924 122.820 0.026 0.000 1.908 165 A HA -0.300 4.021 4.320 0.000 0.000 0.218 165 A C 2.378 180.022 177.584 0.100 0.000 1.181 165 A CA 1.996 54.087 52.037 0.089 0.000 0.627 165 A CB -0.701 18.241 19.000 -0.097 0.000 0.818 165 A HN 0.545 nan 8.150 nan 0.000 0.445 166 R N -0.220 120.298 120.500 0.029 0.000 2.105 166 R HA -0.113 4.228 4.340 0.000 0.000 0.239 166 R C 2.220 178.540 176.300 0.033 0.000 1.135 166 R CA 1.886 58.002 56.100 0.026 0.000 0.967 166 R CB -0.304 29.995 30.300 -0.001 0.000 0.861 166 R HN 0.479 nan 8.270 nan 0.000 0.442 167 S N -0.010 115.682 115.700 -0.013 0.000 2.368 167 S HA -0.074 4.396 4.470 0.000 0.000 0.224 167 S C 1.470 176.039 174.600 -0.053 0.000 1.029 167 S CA 1.043 59.194 58.200 -0.082 0.000 0.988 167 S CB -0.299 62.777 63.200 -0.207 0.000 0.838 167 S HN 0.227 nan 8.310 nan 0.000 0.462 168 F N 1.883 121.833 119.950 -0.000 0.000 2.069 168 F HA -0.050 4.477 4.527 0.000 0.000 0.298 168 F C 2.097 177.948 175.800 0.085 0.000 1.113 168 F CA 0.597 58.635 58.000 0.063 0.000 1.214 168 F CB -0.787 38.318 39.000 0.176 0.000 0.978 168 F HN 0.118 nan 8.300 nan 0.000 0.474 169 I N -0.228 120.523 120.570 0.303 0.000 2.236 169 I HA -0.363 3.807 4.170 0.000 0.000 0.249 169 I C 2.232 178.463 176.117 0.189 0.000 1.102 169 I CA 1.435 62.896 61.300 0.269 0.000 1.365 169 I CB -0.487 37.621 38.000 0.180 0.000 1.051 169 I HN 0.138 nan 8.210 nan 0.000 0.420 170 I N -0.482 120.161 120.570 0.120 0.000 2.233 170 I HA -0.277 3.893 4.170 0.000 0.000 0.243 170 I C 2.647 178.826 176.117 0.104 0.000 1.093 170 I CA 1.027 62.376 61.300 0.081 0.000 1.380 170 I CB -0.501 37.523 38.000 0.040 0.000 1.067 170 I HN 0.299 nan 8.210 nan 0.000 0.413 171 C N 0.934 120.298 119.300 0.108 0.000 2.429 171 C HA -0.135 4.325 4.460 0.000 0.000 0.277 171 C C 2.780 177.858 174.990 0.146 0.000 1.262 171 C CA 0.677 59.769 59.018 0.123 0.000 1.733 171 C CB -0.850 26.948 27.740 0.097 0.000 2.010 171 C HN 0.426 nan 8.230 nan 0.000 0.483 172 I N 0.206 120.872 120.570 0.159 0.000 2.179 172 I HA -0.261 3.909 4.170 0.000 0.000 0.242 172 I C 2.720 178.903 176.117 0.111 0.000 1.088 172 I CA 1.587 62.945 61.300 0.097 0.000 1.357 172 I CB -0.574 37.444 38.000 0.031 0.000 1.051 172 I HN 0.422 nan 8.210 nan 0.000 0.409 173 Q N -0.109 119.785 119.800 0.157 0.000 2.167 173 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 173 Q C 2.217 178.277 176.000 0.099 0.000 0.970 173 Q CA 1.278 57.156 55.803 0.125 0.000 0.855 173 Q CB 0.056 28.849 28.738 0.093 0.000 0.911 173 Q HN 0.533 nan 8.270 nan 0.000 0.438 174 M N -0.938 118.732 119.600 0.116 0.000 2.514 174 M HA 0.046 4.526 4.480 0.000 0.000 0.258 174 M C 1.301 177.706 176.300 0.174 0.000 1.119 174 M CA 0.754 56.148 55.300 0.157 0.000 1.111 174 M CB 0.425 33.122 32.600 0.163 0.000 1.390 174 M HN 0.198 nan 8.290 nan 0.000 0.475 175 I N -1.663 118.972 120.570 0.107 0.000 3.744 175 I HA -0.016 4.154 4.170 0.000 0.000 0.240 175 I C 2.251 178.330 176.117 -0.064 0.000 1.096 175 I CA 0.277 61.585 61.300 0.013 0.000 1.558 175 I CB -0.327 37.734 38.000 0.102 0.000 1.531 175 I HN -0.023 nan 8.210 nan 0.000 0.459 176 S N 0.829 116.506 115.700 -0.039 0.000 2.353 176 S HA -0.157 4.313 4.470 0.000 0.000 0.222 176 S C 1.824 176.356 174.600 -0.114 0.000 1.035 176 S CA 1.396 59.539 58.200 -0.096 0.000 1.025 176 S CB -0.275 62.857 63.200 -0.115 0.000 0.902 176 S HN 0.343 nan 8.310 nan 0.000 0.440 177 E N 1.300 121.480 120.200 -0.034 0.000 2.204 177 E HA 0.025 4.375 4.350 0.000 0.000 0.194 177 E C 2.201 178.854 176.600 0.089 0.000 0.989 177 E CA 0.868 57.288 56.400 0.034 0.000 0.824 177 E CB -0.372 29.378 29.700 0.082 0.000 0.756 177 E HN 0.502 nan 8.360 nan 0.000 0.477 178 A N 1.294 124.139 122.820 0.042 0.000 1.929 178 A HA 0.054 4.374 4.320 0.000 0.000 0.216 178 A C 2.387 179.954 177.584 -0.028 0.000 1.176 178 A CA 1.481 53.544 52.037 0.045 0.000 0.628 178 A CB -0.330 18.700 19.000 0.049 0.000 0.816 178 A HN 0.246 nan 8.150 nan 0.000 0.444 179 A N 0.103 122.858 122.820 -0.108 0.000 1.873 179 A HA -0.140 4.180 4.320 0.000 0.000 0.215 179 A C 2.223 179.740 177.584 -0.112 0.000 1.186 179 A CA 1.477 53.426 52.037 -0.146 0.000 0.616 179 A CB -0.455 18.436 19.000 -0.181 0.000 0.823 179 A HN 0.521 nan 8.150 nan 0.000 0.442 180 R N -2.099 118.307 120.500 -0.156 0.000 2.096 180 R HA -0.033 4.307 4.340 0.000 0.000 0.235 180 R C -0.660 175.480 176.300 -0.267 0.000 1.127 180 R CA 0.920 56.837 56.100 -0.306 0.000 0.968 180 R CB -0.140 29.796 30.300 -0.608 0.000 0.861 180 R HN 0.481 nan 8.270 nan 0.000 0.440 181 F N -0.665 119.279 119.950 -0.010 0.000 2.562 181 F HA 0.207 4.734 4.527 0.000 0.000 0.319 181 F C 0.545 176.397 175.800 0.085 0.000 1.154 181 F CA -0.954 57.091 58.000 0.075 0.000 0.931 181 F CB 2.051 41.124 39.000 0.123 0.000 1.198 181 F HN -0.323 nan 8.300 nan 0.000 0.444 182 Q N 1.161 121.116 119.800 0.258 0.000 2.197 182 Q HA -0.233 4.108 4.340 0.000 0.000 0.207 182 Q C 1.740 177.855 176.000 0.192 0.000 0.984 182 Q CA 1.749 57.658 55.803 0.176 0.000 0.869 182 Q CB -0.355 28.469 28.738 0.143 0.000 0.906 182 Q HN 0.790 nan 8.270 nan 0.000 0.426 183 Y N 0.408 120.803 120.300 0.160 0.000 2.114 183 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 183 Y C 1.723 177.665 175.900 0.070 0.000 1.143 183 Y CA 1.558 59.719 58.100 0.101 0.000 1.135 183 Y CB -0.072 38.441 38.460 0.088 0.000 0.980 183 Y HN 0.056 nan 8.280 nan 0.000 0.499 184 I N 0.116 120.766 120.570 0.132 0.000 2.252 184 I HA -0.255 3.915 4.170 0.000 0.000 0.245 184 I C 2.535 178.668 176.117 0.027 0.000 1.102 184 I CA 1.686 63.003 61.300 0.028 0.000 1.385 184 I CB -0.565 37.492 38.000 0.094 0.000 1.064 184 I HN 0.336 nan 8.210 nan 0.000 0.414 185 E N 1.503 121.761 120.200 0.096 0.000 2.097 185 E HA -0.250 4.100 4.350 0.000 0.000 0.196 185 E C 2.186 178.862 176.600 0.125 0.000 1.000 185 E CA 1.746 58.242 56.400 0.160 0.000 0.804 185 E CB -0.247 29.510 29.700 0.095 0.000 0.740 185 E HN 0.523 nan 8.360 nan 0.000 0.454 186 G N 0.482 109.289 108.800 0.010 0.000 2.484 186 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 186 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 186 G C 1.447 176.270 174.900 -0.129 0.000 1.130 186 G CA 0.278 45.347 45.100 -0.051 0.000 0.784 186 G HN 0.182 nan 8.290 nan 0.000 0.543 187 E N 0.180 120.265 120.200 -0.192 0.000 2.072 187 E HA -0.044 4.306 4.350 0.000 0.000 0.190 187 E C 2.636 179.153 176.600 -0.138 0.000 0.982 187 E CA 0.630 56.913 56.400 -0.195 0.000 0.803 187 E CB -0.167 29.395 29.700 -0.230 0.000 0.755 187 E HN 0.282 nan 8.360 nan 0.000 0.453 188 M N -0.040 119.481 119.600 -0.132 0.000 2.132 188 M HA -0.085 4.395 4.480 0.000 0.000 0.263 188 M C 2.247 178.326 176.300 -0.367 0.000 1.065 188 M CA 1.159 56.316 55.300 -0.239 0.000 1.122 188 M CB -1.120 31.319 32.600 -0.267 0.000 1.365 188 M HN 0.005 nan 8.290 nan 0.000 0.411 189 R N -0.213 120.114 120.500 -0.288 0.000 2.127 189 R HA -0.123 4.217 4.340 0.000 0.000 0.238 189 R C 2.048 178.225 176.300 -0.205 0.000 1.134 189 R CA 1.834 57.803 56.100 -0.218 0.000 0.975 189 R CB -0.160 30.115 30.300 -0.041 0.000 0.865 189 R HN 0.305 nan 8.270 nan 0.000 0.447 190 T N 0.171 114.626 114.554 -0.165 0.000 2.746 190 T HA -0.089 4.261 4.350 0.000 0.000 0.267 190 T C 1.671 176.292 174.700 -0.132 0.000 1.039 190 T CA 1.412 63.424 62.100 -0.147 0.000 1.142 190 T CB -0.068 68.777 68.868 -0.040 0.000 0.866 190 T HN 0.349 nan 8.240 nan 0.000 0.444 191 R N 0.196 120.631 120.500 -0.107 0.000 2.070 191 R HA -0.053 4.288 4.340 0.000 0.000 0.233 191 R C 2.281 178.519 176.300 -0.103 0.000 1.137 191 R CA 1.297 57.353 56.100 -0.074 0.000 0.945 191 R CB -0.523 29.720 30.300 -0.095 0.000 0.845 191 R HN 0.258 nan 8.270 nan 0.000 0.430 192 I N 0.887 121.354 120.570 -0.173 0.000 2.099 192 I HA -0.311 3.859 4.170 0.000 0.000 0.239 192 I C 2.523 178.551 176.117 -0.148 0.000 1.066 192 I CA 1.501 62.715 61.300 -0.143 0.000 1.324 192 I CB -0.828 37.073 38.000 -0.165 0.000 1.037 192 I HN 0.150 nan 8.210 nan 0.000 0.401 193 R N -0.391 119.957 120.500 -0.253 0.000 2.154 193 R HA -0.242 4.098 4.340 0.000 0.000 0.248 193 R C 1.403 177.481 176.300 -0.369 0.000 1.155 193 R CA 1.955 57.822 56.100 -0.388 0.000 0.979 193 R CB -0.238 29.684 30.300 -0.629 0.000 0.869 193 R HN 0.368 nan 8.270 nan 0.000 0.452 194 Y N -0.543 119.738 120.300 -0.032 0.000 2.500 194 Y HA 0.238 4.788 4.550 0.000 0.000 0.246 194 Y C -0.019 175.865 175.900 -0.026 0.000 1.146 194 Y CA -0.656 57.428 58.100 -0.026 0.000 1.230 194 Y CB 0.092 38.535 38.460 -0.028 0.000 1.214 194 Y HN 0.148 nan 8.280 nan 0.000 0.526 195 N N 1.744 120.489 118.700 0.076 0.000 2.681 195 N HA -0.238 4.502 4.740 0.000 0.000 0.259 195 N C -0.842 174.695 175.510 0.045 0.000 1.066 195 N CA 0.333 53.407 53.050 0.039 0.000 0.717 195 N CB -0.645 37.862 38.487 0.034 0.000 0.885 195 N HN 0.326 nan 8.380 nan 0.000 0.547 196 R N 1.356 121.882 120.500 0.043 0.000 2.460 196 R HA 0.437 4.777 4.340 0.000 0.000 0.303 196 R C -0.062 176.241 176.300 0.005 0.000 0.968 196 R CA -0.748 55.371 56.100 0.032 0.000 0.889 196 R CB 1.196 31.524 30.300 0.047 0.000 1.123 196 R HN 0.218 nan 8.270 nan 0.000 0.455 197 R N 1.511 122.012 120.500 0.001 0.000 2.295 197 R HA 0.415 4.755 4.340 0.000 0.000 0.324 197 R C -0.736 175.560 176.300 -0.008 0.000 0.968 197 R CA -0.527 55.569 56.100 -0.007 0.000 0.837 197 R CB 1.984 32.281 30.300 -0.005 0.000 1.133 197 R HN 0.410 nan 8.270 nan 0.000 0.450 198 S N 0.879 116.572 115.700 -0.013 0.000 2.543 198 S HA 0.475 4.945 4.470 0.000 0.000 0.271 198 S C -0.867 173.722 174.600 -0.019 0.000 1.148 198 S CA -0.634 57.557 58.200 -0.014 0.000 0.914 198 S CB 1.923 65.116 63.200 -0.012 0.000 1.096 198 S HN 0.730 nan 8.310 nan 0.000 0.471 199 A N 4.499 127.307 122.820 -0.019 0.000 2.407 199 A HA 0.628 4.948 4.320 0.000 0.000 0.248 199 A C -2.373 175.195 177.584 -0.026 0.000 1.082 199 A CA -1.002 51.020 52.037 -0.025 0.000 0.785 199 A CB -0.392 18.593 19.000 -0.025 0.000 1.020 199 A HN 0.512 nan 8.150 nan 0.000 0.489 200 P HA 0.216 nan 4.420 nan 0.000 0.275 200 P C -0.938 176.350 177.300 -0.020 0.000 1.227 200 P CA -0.195 62.888 63.100 -0.030 0.000 0.781 200 P CB 0.514 32.188 31.700 -0.044 0.000 0.906 201 D N 3.830 124.230 120.400 0.001 0.000 2.360 201 D HA 0.078 4.718 4.640 0.000 0.000 0.242 201 D C -1.452 174.855 176.300 0.012 0.000 1.184 201 D CA -1.178 52.831 54.000 0.016 0.000 0.930 201 D CB -0.756 40.072 40.800 0.047 0.000 1.161 201 D HN 0.218 nan 8.370 nan 0.000 0.447 202 P HA -0.218 nan 4.420 nan 0.000 0.216 202 P C 1.264 178.565 177.300 0.003 0.000 1.150 202 P CA 1.609 64.708 63.100 -0.001 0.000 0.843 202 P CB -0.006 31.697 31.700 0.006 0.000 0.787 203 S N -0.997 114.724 115.700 0.036 0.000 2.372 203 S HA -0.196 4.274 4.470 0.000 0.000 0.227 203 S C 1.994 176.582 174.600 -0.020 0.000 1.044 203 S CA 1.971 60.183 58.200 0.020 0.000 1.050 203 S CB -1.878 61.379 63.200 0.094 0.000 0.901 203 S HN -0.016 nan 8.310 nan 0.000 0.447 204 V N 2.222 122.173 119.914 0.062 0.000 2.323 204 V HA -0.095 4.025 4.120 0.000 0.000 0.244 204 V C 2.572 178.617 176.094 -0.082 0.000 1.041 204 V CA 1.394 63.709 62.300 0.024 0.000 1.025 204 V CB -0.747 31.104 31.823 0.047 0.000 0.656 204 V HN 0.435 nan 8.190 nan 0.000 0.451 205 I N 0.470 120.997 120.570 -0.072 0.000 2.127 205 I HA -0.238 3.932 4.170 0.000 0.000 0.241 205 I C 2.546 178.609 176.117 -0.090 0.000 1.075 205 I CA 2.132 63.373 61.300 -0.098 0.000 1.334 205 I CB -1.732 36.217 38.000 -0.085 0.000 1.040 205 I HN 0.331 nan 8.210 nan 0.000 0.405 206 T N 1.638 116.143 114.554 -0.082 0.000 2.788 206 T HA -0.084 4.267 4.350 0.000 0.000 0.268 206 T C 2.156 176.793 174.700 -0.105 0.000 1.044 206 T CA 0.958 63.009 62.100 -0.082 0.000 1.139 206 T CB -0.276 68.543 68.868 -0.081 0.000 0.867 206 T HN 0.225 nan 8.240 nan 0.000 0.454 207 L N 0.597 121.700 121.223 -0.200 0.000 2.083 207 L HA -0.105 4.236 4.340 0.000 0.000 0.209 207 L C 2.678 179.395 176.870 -0.255 0.000 1.083 207 L CA 1.435 56.067 54.840 -0.347 0.000 0.752 207 L CB -0.505 41.075 42.059 -0.799 0.000 0.899 207 L HN 0.356 nan 8.230 nan 0.000 0.433 208 E N 0.154 120.240 120.200 -0.190 0.000 2.072 208 E HA -0.202 4.148 4.350 0.000 0.000 0.191 208 E C 1.765 178.471 176.600 0.177 0.000 0.985 208 E CA 1.466 57.890 56.400 0.040 0.000 0.801 208 E CB -0.190 29.526 29.700 0.027 0.000 0.750 208 E HN 0.555 nan 8.360 nan 0.000 0.452 209 N N -0.053 118.703 118.700 0.093 0.000 2.396 209 N HA -0.038 4.703 4.740 0.000 0.000 0.180 209 N C 1.158 176.745 175.510 0.128 0.000 1.028 209 N CA 0.671 53.789 53.050 0.113 0.000 0.893 209 N CB 0.247 38.760 38.487 0.044 0.000 0.967 209 N HN -0.083 nan 8.380 nan 0.000 0.440 210 S N -0.747 115.034 115.700 0.136 0.000 2.556 210 S HA 0.016 4.486 4.470 0.000 0.000 0.216 210 S C 0.918 175.669 174.600 0.252 0.000 0.970 210 S CA -0.565 57.711 58.200 0.127 0.000 0.912 210 S CB -0.015 63.214 63.200 0.049 0.000 0.790 210 S HN 0.450 nan 8.310 nan 0.000 0.504 211 W N 3.211 124.642 121.300 0.218 0.000 2.298 211 W HA -0.211 4.449 4.660 0.000 0.000 0.328 211 W C 2.211 178.761 176.519 0.051 0.000 1.259 211 W CA 1.881 59.355 57.345 0.215 0.000 1.251 211 W CB -1.117 28.486 29.460 0.238 0.000 1.161 211 W HN 0.282 nan 8.180 nan 0.000 0.466 212 G N -0.112 108.688 108.800 0.000 0.000 2.469 212 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 212 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 212 G C 1.620 176.390 174.900 -0.218 0.000 1.150 212 G CA 1.247 46.200 45.100 -0.246 0.000 0.763 212 G HN 0.321 nan 8.290 nan 0.000 0.561 213 R N -0.367 120.063 120.500 -0.117 0.000 2.096 213 R HA 0.104 4.444 4.340 0.000 0.000 0.235 213 R C 2.622 178.787 176.300 -0.226 0.000 1.127 213 R CA 0.870 56.880 56.100 -0.150 0.000 0.968 213 R CB -0.358 29.879 30.300 -0.105 0.000 0.861 213 R HN 0.345 nan 8.270 nan 0.000 0.440 214 L N -0.277 120.833 121.223 -0.189 0.000 2.093 214 L HA -0.119 4.221 4.340 0.000 0.000 0.208 214 L C 2.252 178.945 176.870 -0.296 0.000 1.085 214 L CA 0.973 55.678 54.840 -0.225 0.000 0.755 214 L CB -0.287 41.738 42.059 -0.058 0.000 0.904 214 L HN 0.143 nan 8.230 nan 0.000 0.435 215 S N -0.689 114.790 115.700 -0.368 0.000 2.368 215 S HA -0.160 4.310 4.470 0.000 0.000 0.225 215 S C 2.023 176.444 174.600 -0.299 0.000 1.030 215 S CA 1.808 59.776 58.200 -0.387 0.000 0.999 215 S CB -0.245 62.609 63.200 -0.575 0.000 0.844 215 S HN 0.449 nan 8.310 nan 0.000 0.459 216 T N 2.508 116.893 114.554 -0.282 0.000 2.701 216 T HA -0.026 4.324 4.350 0.000 0.000 0.263 216 T C 2.205 176.739 174.700 -0.277 0.000 1.040 216 T CA 1.210 63.169 62.100 -0.234 0.000 1.147 216 T CB -0.648 68.101 68.868 -0.199 0.000 0.865 216 T HN 0.445 nan 8.240 nan 0.000 0.426 217 A N 1.167 123.741 122.820 -0.411 0.000 1.927 217 A HA -0.115 4.205 4.320 0.000 0.000 0.220 217 A C 2.282 179.527 177.584 -0.565 0.000 1.185 217 A CA 1.593 53.221 52.037 -0.682 0.000 0.639 217 A CB -0.876 17.388 19.000 -1.227 0.000 0.820 217 A HN 0.565 nan 8.150 nan 0.000 0.451 218 I N -1.471 118.873 120.570 -0.377 0.000 2.584 218 I HA -0.192 3.978 4.170 0.000 0.000 0.255 218 I C 2.700 178.700 176.117 -0.195 0.000 1.145 218 I CA 1.006 62.195 61.300 -0.185 0.000 1.462 218 I CB -0.270 37.627 38.000 -0.170 0.000 1.102 218 I HN 0.409 nan 8.210 nan 0.000 0.433 219 Q N 0.919 120.625 119.800 -0.157 0.000 2.137 219 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 219 Q C 0.621 176.620 176.000 -0.001 0.000 0.960 219 Q CA 0.883 56.638 55.803 -0.080 0.000 0.847 219 Q CB 0.184 28.852 28.738 -0.118 0.000 0.915 219 Q HN 0.550 nan 8.270 nan 0.000 0.448 220 E N 0.272 120.452 120.200 -0.033 0.000 2.674 220 E HA 0.128 4.478 4.350 0.000 0.000 0.240 220 E C 0.361 176.989 176.600 0.046 0.000 1.213 220 E CA 0.026 56.436 56.400 0.017 0.000 1.357 220 E CB 0.722 30.410 29.700 -0.019 0.000 1.467 220 E HN 0.086 nan 8.360 nan 0.000 0.448 221 S N 1.231 116.986 115.700 0.091 0.000 2.468 221 S HA 0.061 4.531 4.470 0.000 0.000 0.226 221 S C 0.665 175.354 174.600 0.148 0.000 1.051 221 S CA 0.649 58.940 58.200 0.151 0.000 0.943 221 S CB -0.326 62.936 63.200 0.104 0.000 0.810 221 S HN 0.615 nan 8.310 nan 0.000 0.509 222 N N -0.345 118.465 118.700 0.183 0.000 6.966 222 N HA -0.151 4.589 4.740 0.000 0.000 0.424 222 N C -1.732 173.937 175.510 0.265 0.000 0.938 222 N CA 0.188 53.343 53.050 0.175 0.000 1.144 222 N CB -0.786 37.766 38.487 0.107 0.000 0.869 222 N HN 0.578 nan 8.380 nan 0.000 0.196 223 Q N 0.922 120.851 119.800 0.215 0.000 2.227 223 Q HA 0.514 4.854 4.340 0.000 0.000 0.245 223 Q C 0.866 176.953 176.000 0.145 0.000 0.926 223 Q CA 0.009 55.965 55.803 0.256 0.000 0.895 223 Q CB 1.794 30.635 28.738 0.172 0.000 1.230 223 Q HN 1.006 nan 8.270 nan 0.000 0.450 224 G N 1.181 110.053 108.800 0.121 0.000 2.536 224 G HA2 -0.026 3.934 3.960 0.000 0.000 0.280 224 G HA3 -0.026 3.934 3.960 0.000 0.000 0.280 224 G C -0.402 174.439 174.900 -0.100 0.000 1.152 224 G CA 0.556 45.654 45.100 -0.003 0.000 0.970 224 G HN 1.709 nan 8.290 nan 0.000 0.549 225 A N -2.157 120.571 122.820 -0.154 0.000 2.590 225 A HA 0.749 5.069 4.320 0.000 0.000 0.294 225 A C -0.274 177.221 177.584 -0.148 0.000 1.046 225 A CA 0.377 52.258 52.037 -0.259 0.000 0.684 225 A CB 0.464 18.972 19.000 -0.821 0.000 1.279 225 A HN 2.315 nan 8.150 nan 0.000 0.415 226 F N -1.401 118.532 119.950 -0.028 0.000 1.978 226 F HA -0.149 4.379 4.527 0.000 0.000 0.329 226 F C 1.424 177.238 175.800 0.024 0.000 1.098 226 F CA 0.244 58.235 58.000 -0.015 0.000 1.079 226 F CB -1.450 37.528 39.000 -0.037 0.000 1.701 226 F HN 1.470 nan 8.300 nan 0.000 0.732 227 A N 1.599 124.548 122.820 0.215 0.000 1.898 227 A HA 0.172 4.492 4.320 0.000 0.000 0.216 227 A C 1.059 178.718 177.584 0.125 0.000 1.181 227 A CA 1.844 53.956 52.037 0.126 0.000 0.620 227 A CB -0.081 18.959 19.000 0.066 0.000 0.819 227 A HN 0.650 nan 8.150 nan 0.000 0.442 228 S N -0.080 115.685 115.700 0.107 0.000 2.542 228 S HA 0.581 5.051 4.470 0.000 0.000 0.293 228 S C -2.949 171.671 174.600 0.034 0.000 1.089 228 S CA -1.166 57.067 58.200 0.056 0.000 0.961 228 S CB 2.125 65.314 63.200 -0.017 0.000 1.062 228 S HN 0.257 nan 8.310 nan 0.000 0.483 229 P HA 0.412 nan 4.420 nan 0.000 0.275 229 P C -1.110 176.055 177.300 -0.225 0.000 1.228 229 P CA -0.415 62.487 63.100 -0.331 0.000 0.786 229 P CB 0.453 31.696 31.700 -0.762 0.000 0.927 230 I N 1.794 122.234 120.570 -0.217 0.000 2.377 230 I HA 0.242 4.412 4.170 0.000 0.000 0.293 230 I C 0.682 176.639 176.117 -0.266 0.000 0.987 230 I CA -0.329 60.843 61.300 -0.214 0.000 1.185 230 I CB 1.310 39.187 38.000 -0.205 0.000 1.341 230 I HN 0.313 nan 8.210 nan 0.000 0.455 231 Q N 5.697 125.351 119.800 -0.243 0.000 2.257 231 Q HA 0.548 4.888 4.340 0.000 0.000 0.255 231 Q C -1.510 174.286 176.000 -0.340 0.000 0.920 231 Q CA -0.599 55.032 55.803 -0.287 0.000 0.927 231 Q CB 1.066 29.697 28.738 -0.179 0.000 1.229 231 Q HN 0.415 nan 8.270 nan 0.000 0.433 232 L N 2.054 122.930 121.223 -0.579 0.000 2.257 232 L HA 0.510 4.850 4.340 0.000 0.000 0.257 232 L C -0.424 176.242 176.870 -0.340 0.000 1.033 232 L CA -0.636 53.877 54.840 -0.545 0.000 0.835 232 L CB 1.850 43.431 42.059 -0.796 0.000 1.398 232 L HN 0.731 nan 8.230 nan 0.000 0.429 233 Q N -0.133 119.635 119.800 -0.054 0.000 2.301 233 Q HA 0.552 4.892 4.340 0.000 0.000 0.267 233 Q C -0.694 175.491 176.000 0.309 0.000 1.035 233 Q CA -0.729 55.160 55.803 0.143 0.000 0.856 233 Q CB 2.642 31.406 28.738 0.044 0.000 1.337 233 Q HN 0.393 nan 8.270 nan 0.000 0.450 234 R N 0.500 121.139 120.500 0.232 0.000 2.553 234 R HA 0.287 4.627 4.340 0.000 0.000 0.263 234 R C 0.974 177.314 176.300 0.066 0.000 1.066 234 R CA -0.513 55.643 56.100 0.094 0.000 1.135 234 R CB 0.565 30.868 30.300 0.005 0.000 1.148 234 R HN 0.545 nan 8.270 nan 0.000 0.558 235 R N 1.004 121.542 120.500 0.063 0.000 2.113 235 R HA -0.209 4.131 4.340 0.000 0.000 0.244 235 R C 0.446 176.772 176.300 0.042 0.000 1.142 235 R CA 2.227 58.371 56.100 0.074 0.000 0.953 235 R CB -0.425 29.920 30.300 0.075 0.000 0.860 235 R HN 0.692 nan 8.270 nan 0.000 0.438 236 N N -1.547 117.170 118.700 0.028 0.000 2.518 236 N HA 0.103 4.844 4.740 0.000 0.000 0.283 236 N C 0.791 176.317 175.510 0.028 0.000 1.119 236 N CA 0.131 53.193 53.050 0.020 0.000 0.983 236 N CB 1.578 40.071 38.487 0.011 0.000 1.139 236 N HN 0.095 nan 8.380 nan 0.000 0.465 237 G N 1.306 110.120 108.800 0.024 0.000 2.621 237 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 237 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 237 G C 0.543 175.468 174.900 0.041 0.000 1.127 237 G CA 0.058 45.174 45.100 0.027 0.000 0.747 237 G HN 0.608 nan 8.290 nan 0.000 0.561 238 S N -0.437 115.294 115.700 0.051 0.000 2.564 238 S HA 0.104 4.574 4.470 0.000 0.000 0.263 238 S C 1.737 176.418 174.600 0.134 0.000 1.378 238 S CA 0.172 58.415 58.200 0.072 0.000 0.996 238 S CB 0.496 63.729 63.200 0.055 0.000 0.881 238 S HN 0.486 nan 8.310 nan 0.000 0.555 239 K N 0.733 121.211 120.400 0.130 0.000 2.342 239 K HA -0.270 4.050 4.320 0.000 0.000 0.205 239 K C 0.726 177.452 176.600 0.211 0.000 0.693 239 K CA 2.353 58.736 56.287 0.161 0.000 0.967 239 K CB -1.423 31.163 32.500 0.142 0.000 0.535 239 K HN 0.620 nan 8.250 nan 0.000 0.902 240 F N 0.521 120.466 119.950 -0.008 0.000 2.641 240 F HA 0.042 4.569 4.527 0.000 0.000 0.350 240 F C 0.005 175.790 175.800 -0.025 0.000 1.120 240 F CA -0.649 57.348 58.000 -0.005 0.000 1.348 240 F CB -0.045 38.954 39.000 -0.003 0.000 1.005 240 F HN -0.016 nan 8.300 nan 0.000 0.621 241 S N 1.702 117.388 115.700 -0.023 0.000 2.503 241 S HA 0.692 5.162 4.470 0.000 0.000 0.301 241 S C -0.819 173.661 174.600 -0.200 0.000 1.087 241 S CA -0.786 57.278 58.200 -0.226 0.000 1.042 241 S CB 1.874 64.953 63.200 -0.202 0.000 1.043 241 S HN 0.650 nan 8.310 nan 0.000 0.489 242 V N 3.609 123.340 119.914 -0.305 0.000 2.417 242 V HA 0.320 4.440 4.120 0.000 0.000 0.291 242 V C -0.807 175.151 176.094 -0.228 0.000 1.024 242 V CA -0.290 61.937 62.300 -0.123 0.000 0.861 242 V CB 1.178 32.998 31.823 -0.005 0.000 0.985 242 V HN 1.014 nan 8.190 nan 0.000 0.436 243 Y N 1.860 122.156 120.300 -0.007 0.000 2.462 243 Y HA 0.333 4.883 4.550 0.000 0.000 0.253 243 Y C 0.792 176.315 175.900 -0.627 0.000 1.095 243 Y CA -0.307 57.722 58.100 -0.118 0.000 1.283 243 Y CB 0.778 39.185 38.460 -0.087 0.000 1.138 243 Y HN 0.628 nan 8.280 nan 0.000 0.522 244 D N -1.522 118.576 120.400 -0.503 0.000 2.645 244 D HA 0.262 4.902 4.640 0.000 0.000 0.228 244 D C 0.720 176.709 176.300 -0.517 0.000 1.148 244 D CA -0.335 53.258 54.000 -0.679 0.000 0.860 244 D CB 2.172 42.812 40.800 -0.267 0.000 1.548 244 D HN -0.128 nan 8.370 nan 0.000 0.460 245 V N 0.478 120.121 119.914 -0.452 0.000 2.970 245 V HA -0.048 4.072 4.120 0.000 0.000 0.260 245 V C 1.666 177.724 176.094 -0.060 0.000 1.100 245 V CA 1.795 64.003 62.300 -0.154 0.000 1.122 245 V CB -0.827 30.865 31.823 -0.218 0.000 0.721 245 V HN 0.546 nan 8.190 nan 0.000 0.483 246 S N 1.033 116.697 115.700 -0.059 0.000 2.382 246 S HA -0.172 4.299 4.470 0.000 0.000 0.228 246 S C 2.048 176.663 174.600 0.026 0.000 1.027 246 S CA 1.794 59.991 58.200 -0.006 0.000 0.991 246 S CB -0.785 62.410 63.200 -0.008 0.000 0.823 246 S HN 0.692 nan 8.310 nan 0.000 0.469 247 I N 0.669 121.260 120.570 0.036 0.000 2.617 247 I HA 0.042 4.212 4.170 0.000 0.000 0.256 247 I C 1.872 178.044 176.117 0.092 0.000 1.167 247 I CA 0.864 62.206 61.300 0.070 0.000 1.469 247 I CB -0.050 38.008 38.000 0.096 0.000 1.098 247 I HN 0.289 nan 8.210 nan 0.000 0.436 248 L N 0.495 121.773 121.223 0.092 0.000 2.240 248 L HA -0.108 4.232 4.340 0.000 0.000 0.211 248 L C 2.405 179.335 176.870 0.099 0.000 1.106 248 L CA 0.739 55.648 54.840 0.114 0.000 0.793 248 L CB -0.358 41.775 42.059 0.123 0.000 0.927 248 L HN 0.232 nan 8.230 nan 0.000 0.446 249 I N 0.942 121.556 120.570 0.074 0.000 2.264 249 I HA -0.205 3.965 4.170 0.000 0.000 0.248 249 I C -0.203 175.962 176.117 0.080 0.000 1.111 249 I CA 1.309 62.650 61.300 0.068 0.000 1.382 249 I CB -1.399 36.634 38.000 0.056 0.000 1.060 249 I HN 0.286 nan 8.210 nan 0.000 0.418 250 P HA -0.010 nan 4.420 nan 0.000 0.245 250 P C 1.312 178.700 177.300 0.146 0.000 1.212 250 P CA 1.028 64.190 63.100 0.103 0.000 0.774 250 P CB 0.329 32.085 31.700 0.094 0.000 0.999 251 I N -0.719 119.955 120.570 0.173 0.000 3.616 251 I HA 0.171 4.341 4.170 0.000 0.000 0.296 251 I C 1.156 177.463 176.117 0.317 0.000 1.226 251 I CA 0.009 61.468 61.300 0.265 0.000 1.394 251 I CB 0.359 38.501 38.000 0.237 0.000 1.171 251 I HN -0.226 nan 8.210 nan 0.000 0.442 252 I N 0.331 121.007 120.570 0.176 0.000 2.339 252 I HA 0.324 4.494 4.170 0.000 0.000 0.290 252 I C 0.944 177.061 176.117 0.000 0.000 0.994 252 I CA -0.331 60.973 61.300 0.006 0.000 1.191 252 I CB 1.726 39.704 38.000 -0.038 0.000 1.343 252 I HN -0.030 nan 8.210 nan 0.000 0.458 253 A N 7.251 130.047 122.820 -0.039 0.000 1.997 253 A HA 0.445 4.765 4.320 0.000 0.000 0.212 253 A C 0.583 178.164 177.584 -0.004 0.000 1.178 253 A CA 0.747 52.781 52.037 -0.005 0.000 0.698 253 A CB 0.313 19.310 19.000 -0.005 0.000 0.842 253 A HN 0.612 nan 8.150 nan 0.000 0.458 254 L N -0.917 120.305 121.223 -0.001 0.000 2.434 254 L HA 0.598 4.938 4.340 0.000 0.000 0.260 254 L C -0.865 176.134 176.870 0.215 0.000 0.983 254 L CA -0.312 54.583 54.840 0.090 0.000 0.820 254 L CB 2.230 44.353 42.059 0.107 0.000 1.361 254 L HN 0.160 nan 8.230 nan 0.000 0.410 255 M N 2.048 121.724 119.600 0.128 0.000 2.464 255 M HA 0.462 4.942 4.480 0.000 0.000 0.308 255 M C -0.758 175.477 176.300 -0.108 0.000 1.127 255 M CA -0.858 54.400 55.300 -0.069 0.000 0.913 255 M CB 2.816 35.325 32.600 -0.152 0.000 1.689 255 M HN 0.341 nan 8.290 nan 0.000 0.445 256 V N 2.924 122.558 119.914 -0.466 0.000 2.775 256 V HA 0.165 4.285 4.120 0.000 0.000 0.299 256 V C -1.150 174.875 176.094 -0.115 0.000 1.062 256 V CA -0.095 62.056 62.300 -0.249 0.000 1.063 256 V CB 1.000 32.558 31.823 -0.442 0.000 0.994 256 V HN 0.701 nan 8.190 nan 0.000 0.483 257 Y N 6.760 126.983 120.300 -0.128 0.000 2.402 257 Y HA 0.407 4.957 4.550 0.000 0.000 0.333 257 Y C 1.080 176.918 175.900 -0.104 0.000 1.076 257 Y CA -0.207 57.839 58.100 -0.091 0.000 1.299 257 Y CB 0.773 39.203 38.460 -0.050 0.000 1.197 257 Y HN 0.664 nan 8.280 nan 0.000 0.517 258 R N 3.914 124.395 120.500 -0.032 0.000 2.194 258 R HA 0.226 4.566 4.340 0.000 0.000 0.194 258 R C -0.329 175.931 176.300 -0.067 0.000 0.985 258 R CA 0.976 57.053 56.100 -0.038 0.000 1.104 258 R CB -0.467 29.762 30.300 -0.118 0.000 1.092 258 R HN 0.697 nan 8.270 nan 0.000 0.555 259 C N -1.266 117.844 119.300 -0.316 0.000 3.170 259 C HA 0.871 5.331 4.460 0.000 0.000 0.319 259 C C 0.127 174.817 174.990 -0.501 0.000 1.260 259 C CA -1.864 57.007 59.018 -0.246 0.000 1.374 259 C CB 1.251 28.917 27.740 -0.125 0.000 1.739 259 C HN 0.379 nan 8.230 nan 0.000 0.479 260 A N 1.746 124.410 122.820 -0.260 0.000 2.332 260 A HA 0.803 5.123 4.320 0.000 0.000 0.258 260 A C -2.260 175.246 177.584 -0.130 0.000 1.087 260 A CA -0.703 51.215 52.037 -0.198 0.000 0.802 260 A CB -0.687 18.322 19.000 0.014 0.000 1.042 260 A HN 0.830 nan 8.150 nan 0.000 0.489 261 P HA 0.231 nan 4.420 nan 0.000 0.270 261 P C -2.539 174.706 177.300 -0.092 0.000 1.223 261 P CA -0.960 62.090 63.100 -0.083 0.000 0.785 261 P CB -0.201 31.437 31.700 -0.103 0.000 0.923 262 P HA 0.116 nan 4.420 nan 0.000 0.266 262 P C -2.117 175.119 177.300 -0.108 0.000 1.215 262 P CA -0.652 62.385 63.100 -0.104 0.000 0.763 262 P CB -0.618 31.011 31.700 -0.118 0.000 0.806 263 P HA -0.202 nan 4.420 nan 0.000 0.298 263 P C 0.017 177.285 177.300 -0.053 0.000 1.955 263 P CA 0.780 63.850 63.100 -0.050 0.000 1.745 263 P CB -0.362 31.314 31.700 -0.040 0.000 0.297 264 S N -0.272 115.411 115.700 -0.029 0.000 2.671 264 S HA 0.236 4.706 4.470 0.000 0.000 0.331 264 S C 0.733 175.313 174.600 -0.034 0.000 1.182 264 S CA 0.650 58.840 58.200 -0.017 0.000 1.276 264 S CB -0.553 62.646 63.200 -0.001 0.000 1.360 264 S HN 0.439 nan 8.310 nan 0.000 0.563 265 S N 1.049 116.715 115.700 -0.056 0.000 5.361 265 S HA 0.015 4.485 4.470 0.000 0.000 0.140 265 S C 0.095 174.631 174.600 -0.106 0.000 1.100 265 S CA -0.447 57.711 58.200 -0.069 0.000 1.373 265 S CB -0.468 62.685 63.200 -0.079 0.000 1.803 265 S HN 0.583 nan 8.310 nan 0.000 0.495 266 Q N 1.071 120.745 119.800 -0.210 0.000 2.342 266 Q HA 0.339 4.679 4.340 0.000 0.000 0.330 266 Q C -0.521 175.294 176.000 -0.308 0.000 1.117 266 Q CA 1.122 56.680 55.803 -0.409 0.000 1.010 266 Q CB -0.286 27.990 28.738 -0.769 0.000 1.204 266 Q HN 0.279 nan 8.270 nan 0.000 0.400 267 F N 0.000 119.873 119.950 -0.129 0.000 2.286 267 F HA 0.000 4.527 4.527 0.000 0.000 0.279 267 F CA 0.000 57.880 58.000 -0.200 0.000 1.383 267 F CB 0.000 38.794 39.000 -0.343 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574