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 1z6g_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIYPLVICGP SGVGKGTLIK KLLNEFPNYF YFSVSCTTRK KREKEKEGVD DATA SEQUENCE YYFIDKTIFE DKLKNEDFLE YDNYANNFYG TLKSEYDKAK EQNKICLFEM DATA SEQUENCE NINGVKQLKK STHIKNALYI FIKPPSTDVL LSRLLTRNTE NQEQIQKRME DATA SEQUENCE QLNIELHEAN LLNFNLSIIN DDLTLTYQQL KNYLLNSYIH L 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.406 175.510 -0.173 0.000 1.280 3 N CA 0.000 53.005 53.050 -0.074 0.000 0.885 3 N CB 0.000 38.493 38.487 0.010 0.000 1.341 4 I N 2.950 123.482 120.570 -0.064 0.000 2.452 4 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 4 I C -0.233 175.979 176.117 0.159 0.000 1.079 4 I CA -0.589 60.700 61.300 -0.020 0.000 1.387 4 I CB 0.067 38.104 38.000 0.062 0.000 1.404 4 I HN 0.595 nan 8.210 nan 0.000 0.522 5 Y N 7.344 127.818 120.300 0.289 0.000 2.620 5 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 5 Y C -1.938 174.173 175.900 0.352 0.000 1.186 5 Y CA -2.510 55.754 58.100 0.273 0.000 1.467 5 Y CB -0.603 37.963 38.460 0.177 0.000 1.262 5 Y HN 0.403 nan 8.280 nan 0.000 0.550 6 P HA 0.079 nan 4.420 nan 0.000 0.272 6 P C -0.931 176.552 177.300 0.305 0.000 1.230 6 P CA -0.357 62.934 63.100 0.318 0.000 0.788 6 P CB 0.676 32.525 31.700 0.249 0.000 0.949 7 L N 3.444 124.822 121.223 0.257 0.000 2.305 7 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 7 L C -1.254 175.710 176.870 0.157 0.000 1.013 7 L CA -0.380 54.597 54.840 0.228 0.000 0.819 7 L CB 1.331 43.526 42.059 0.226 0.000 1.227 7 L HN 0.019 nan 8.230 nan 0.000 0.417 8 V N 6.658 126.617 119.914 0.075 0.000 2.357 8 V HA 0.450 4.570 4.120 -0.000 0.000 0.284 8 V C -0.110 176.059 176.094 0.126 0.000 1.018 8 V CA -0.567 61.799 62.300 0.110 0.000 0.841 8 V CB 1.388 33.179 31.823 -0.054 0.000 0.991 8 V HN 0.512 nan 8.190 nan 0.000 0.437 9 I N 5.435 126.080 120.570 0.125 0.000 2.312 9 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 9 I C 0.345 176.529 176.117 0.112 0.000 1.008 9 I CA 0.070 61.422 61.300 0.087 0.000 1.226 9 I CB 1.004 39.023 38.000 0.032 0.000 1.371 9 I HN 0.857 nan 8.210 nan 0.000 0.468 10 C N 3.422 122.790 119.300 0.113 0.000 3.108 10 C HA 1.073 5.533 4.460 -0.000 0.000 0.321 10 C C 0.196 175.263 174.990 0.129 0.000 1.357 10 C CA -0.496 58.586 59.018 0.107 0.000 1.562 10 C CB 1.431 29.247 27.740 0.126 0.000 2.003 10 C HN 1.065 nan 8.230 nan 0.000 0.460 11 G N 0.400 109.264 108.800 0.106 0.000 2.353 11 G HA2 0.469 4.429 3.960 -0.000 0.000 0.308 11 G HA3 0.469 4.429 3.960 -0.000 0.000 0.308 11 G C -3.575 171.382 174.900 0.095 0.000 1.418 11 G CA -0.467 44.757 45.100 0.207 0.000 0.966 11 G HN 0.731 nan 8.290 nan 0.000 0.638 12 P HA 0.330 nan 4.420 nan 0.000 0.272 12 P C 0.699 177.998 177.300 -0.002 0.000 1.240 12 P CA 0.163 63.281 63.100 0.030 0.000 0.791 12 P CB 0.905 32.632 31.700 0.046 0.000 0.978 13 S N -0.580 115.094 115.700 -0.045 0.000 2.560 13 S HA 0.369 4.839 4.470 -0.000 0.000 0.284 13 S C 1.241 175.820 174.600 -0.035 0.000 1.327 13 S CA 0.460 58.623 58.200 -0.062 0.000 1.055 13 S CB -0.582 62.545 63.200 -0.122 0.000 0.868 13 S HN 1.002 nan 8.310 nan 0.000 0.506 14 G N 0.901 109.683 108.800 -0.030 0.000 2.176 14 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 14 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 14 G C 0.508 175.394 174.900 -0.022 0.000 0.986 14 G CA 0.341 45.428 45.100 -0.022 0.000 0.643 14 G HN 1.972 nan 8.290 nan 0.000 0.522 15 V N -1.724 118.176 119.914 -0.023 0.000 3.623 15 V HA 0.581 4.701 4.120 -0.000 0.000 0.271 15 V C 1.866 177.937 176.094 -0.039 0.000 1.248 15 V CA 1.427 63.705 62.300 -0.037 0.000 1.156 15 V CB -0.114 31.683 31.823 -0.044 0.000 0.870 15 V HN 2.219 nan 8.190 nan 0.000 0.453 16 G N 0.503 109.285 108.800 -0.029 0.000 2.144 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 16 G C 0.669 175.554 174.900 -0.025 0.000 0.988 16 G CA 0.417 45.500 45.100 -0.028 0.000 0.659 16 G HN 0.482 nan 8.290 nan 0.000 0.522 17 K N 0.137 120.526 120.400 -0.018 0.000 2.020 17 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 17 K C 2.812 179.397 176.600 -0.025 0.000 1.050 17 K CA 1.635 57.915 56.287 -0.011 0.000 0.929 17 K CB -0.483 32.024 32.500 0.011 0.000 0.714 17 K HN 0.435 nan 8.250 nan 0.000 0.443 18 G N 0.908 109.697 108.800 -0.018 0.000 2.476 18 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 18 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 18 G C 1.512 176.374 174.900 -0.064 0.000 1.164 18 G CA 1.665 46.747 45.100 -0.030 0.000 0.768 18 G HN 0.265 nan 8.290 nan 0.000 0.560 19 T N 1.364 115.886 114.554 -0.054 0.000 2.708 19 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 19 T C 2.437 177.085 174.700 -0.086 0.000 1.037 19 T CA 1.056 63.114 62.100 -0.070 0.000 1.146 19 T CB -0.250 68.585 68.868 -0.056 0.000 0.865 19 T HN 0.157 nan 8.240 nan 0.000 0.435 20 L N 0.215 121.409 121.223 -0.048 0.000 2.046 20 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 20 L C 2.511 179.364 176.870 -0.028 0.000 1.077 20 L CA 1.298 56.143 54.840 0.008 0.000 0.747 20 L CB -0.576 41.510 42.059 0.044 0.000 0.896 20 L HN 0.266 nan 8.230 nan 0.000 0.432 21 I N -0.235 120.266 120.570 -0.116 0.000 2.286 21 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 21 I C 2.666 178.612 176.117 -0.285 0.000 1.115 21 I CA 1.251 62.400 61.300 -0.251 0.000 1.392 21 I CB -0.266 37.511 38.000 -0.372 0.000 1.065 21 I HN 0.238 nan 8.210 nan 0.000 0.418 22 K N 1.529 121.793 120.400 -0.228 0.000 2.057 22 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 22 K C 2.093 178.589 176.600 -0.173 0.000 1.049 22 K CA 1.465 57.631 56.287 -0.201 0.000 0.931 22 K CB 0.064 32.476 32.500 -0.147 0.000 0.714 22 K HN 0.176 nan 8.250 nan 0.000 0.440 23 K N 0.338 120.619 120.400 -0.199 0.000 2.057 23 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 23 K C 2.106 178.637 176.600 -0.116 0.000 1.049 23 K CA 1.259 57.366 56.287 -0.299 0.000 0.931 23 K CB -0.212 31.873 32.500 -0.691 0.000 0.714 23 K HN 0.074 nan 8.250 nan 0.000 0.440 24 L N 1.464 122.730 121.223 0.071 0.000 2.017 24 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 24 L C 1.965 178.958 176.870 0.206 0.000 1.073 24 L CA 1.573 56.580 54.840 0.278 0.000 0.745 24 L CB -0.335 41.772 42.059 0.081 0.000 0.894 24 L HN 0.143 nan 8.230 nan 0.000 0.432 25 L N -0.937 120.276 121.223 -0.017 0.000 2.093 25 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 25 L C 2.171 179.071 176.870 0.051 0.000 1.085 25 L CA 1.626 56.479 54.840 0.021 0.000 0.755 25 L CB -0.721 41.243 42.059 -0.158 0.000 0.904 25 L HN 0.431 nan 8.230 nan 0.000 0.435 26 N N -0.338 118.347 118.700 -0.025 0.000 2.188 26 N HA -0.228 4.512 4.740 -0.000 0.000 0.184 26 N C 1.793 177.258 175.510 -0.075 0.000 1.018 26 N CA 1.010 54.029 53.050 -0.052 0.000 0.858 26 N CB 0.046 38.477 38.487 -0.094 0.000 0.989 26 N HN 0.377 nan 8.380 nan 0.000 0.426 27 E N 0.090 120.223 120.200 -0.112 0.000 2.170 27 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 27 E C -0.305 175.922 176.600 -0.621 0.000 0.981 27 E CA 0.675 56.847 56.400 -0.381 0.000 0.830 27 E CB 0.305 29.725 29.700 -0.467 0.000 0.775 27 E HN 0.246 nan 8.360 nan 0.000 0.470 28 F N 0.431 120.488 119.950 0.178 0.000 2.597 28 F HA 0.305 4.832 4.527 -0.000 0.000 0.336 28 F C -1.900 174.082 175.800 0.303 0.000 1.432 28 F CA -1.780 56.370 58.000 0.249 0.000 1.120 28 F CB 1.434 40.531 39.000 0.161 0.000 1.253 28 F HN -0.005 nan 8.300 nan 0.000 0.546 29 P HA -0.199 nan 4.420 nan 0.000 0.219 29 P C 1.041 178.438 177.300 0.161 0.000 1.146 29 P CA 1.485 64.700 63.100 0.191 0.000 0.808 29 P CB 0.423 32.177 31.700 0.090 0.000 0.779 30 N N -1.885 116.890 118.700 0.126 0.000 2.398 30 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 30 N C 0.968 176.363 175.510 -0.192 0.000 1.122 30 N CA 0.239 53.258 53.050 -0.052 0.000 0.866 30 N CB -0.336 38.056 38.487 -0.159 0.000 0.970 30 N HN 0.117 nan 8.380 nan 0.000 0.462 31 Y N -1.654 118.590 120.300 -0.093 0.000 2.481 31 Y HA 0.335 4.885 4.550 -0.000 0.000 0.258 31 Y C -0.205 175.373 175.900 -0.537 0.000 1.103 31 Y CA -0.067 57.809 58.100 -0.373 0.000 1.287 31 Y CB 0.328 38.409 38.460 -0.631 0.000 1.108 31 Y HN -0.133 nan 8.280 nan 0.000 0.529 32 F N -1.294 118.743 119.950 0.144 0.000 2.538 32 F HA 0.387 4.914 4.527 0.000 0.000 0.325 32 F C -0.877 174.988 175.800 0.109 0.000 1.066 32 F CA -1.890 56.156 58.000 0.078 0.000 0.946 32 F CB 1.117 40.130 39.000 0.023 0.000 1.199 32 F HN -0.266 nan 8.300 nan 0.000 0.473 33 Y N 3.172 123.629 120.300 0.260 0.000 2.338 33 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 33 Y C -1.345 174.671 175.900 0.194 0.000 0.965 33 Y CA -1.647 56.553 58.100 0.167 0.000 1.208 33 Y CB 0.735 39.249 38.460 0.089 0.000 1.132 33 Y HN 0.545 nan 8.280 nan 0.000 0.469 34 F N 5.743 125.327 119.950 -0.610 0.000 2.444 34 F HA 0.253 4.780 4.527 -0.000 0.000 0.360 34 F C 0.732 176.172 175.800 -0.601 0.000 1.106 34 F CA -0.549 57.168 58.000 -0.472 0.000 1.170 34 F CB 0.600 39.403 39.000 -0.328 0.000 1.113 34 F HN 0.547 nan 8.300 nan 0.000 0.521 35 S N 4.903 120.351 115.700 -0.420 0.000 2.549 35 S HA 0.241 4.711 4.470 -0.000 0.000 0.286 35 S C -0.568 173.716 174.600 -0.525 0.000 1.314 35 S CA -0.579 57.446 58.200 -0.291 0.000 1.062 35 S CB 0.513 63.657 63.200 -0.094 0.000 0.865 35 S HN 0.467 nan 8.310 nan 0.000 0.498 36 V N 5.324 125.081 119.914 -0.261 0.000 2.459 36 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 36 V C 0.298 176.331 176.094 -0.103 0.000 1.029 36 V CA -0.611 61.451 62.300 -0.397 0.000 0.874 36 V CB 1.827 33.292 31.823 -0.596 0.000 0.985 36 V HN 0.962 nan 8.190 nan 0.000 0.438 37 S N 2.394 118.030 115.700 -0.105 0.000 2.693 37 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 37 S C -0.206 174.629 174.600 0.392 0.000 1.192 37 S CA -0.449 57.892 58.200 0.236 0.000 0.994 37 S CB 1.281 64.664 63.200 0.306 0.000 1.012 37 S HN 0.804 nan 8.310 nan 0.000 0.550 38 C N 1.210 120.822 119.300 0.521 0.000 2.366 38 C HA 0.887 5.347 4.460 -0.000 0.000 0.345 38 C C 0.709 175.892 174.990 0.322 0.000 1.209 38 C CA -0.454 58.849 59.018 0.475 0.000 2.050 38 C CB 1.048 29.128 27.740 0.568 0.000 2.359 38 C HN 0.847 nan 8.230 nan 0.000 0.527 39 T N -0.411 114.157 114.554 0.022 0.000 2.932 39 T HA 0.427 4.777 4.350 -0.000 0.000 0.318 39 T C 0.648 175.207 174.700 -0.235 0.000 1.265 39 T CA -0.044 61.819 62.100 -0.394 0.000 1.036 39 T CB 1.352 69.610 68.868 -1.017 0.000 1.209 39 T HN 0.815 nan 8.240 nan 0.000 0.484 40 T N 0.610 114.966 114.554 -0.329 0.000 3.081 40 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 40 T C 0.924 175.557 174.700 -0.110 0.000 1.100 40 T CA -0.205 61.803 62.100 -0.155 0.000 1.038 40 T CB -0.068 68.677 68.868 -0.205 0.000 0.962 40 T HN 0.598 nan 8.240 nan 0.000 0.516 41 R N 1.975 122.350 120.500 -0.208 0.000 2.679 41 R HA 0.185 4.525 4.340 -0.000 0.000 0.268 41 R C 0.199 176.552 176.300 0.089 0.000 1.044 41 R CA -0.387 55.670 56.100 -0.072 0.000 1.105 41 R CB 0.434 30.676 30.300 -0.097 0.000 0.989 41 R HN 0.210 nan 8.270 nan 0.000 0.447 42 K N 3.271 123.706 120.400 0.058 0.000 2.350 42 K HA -0.008 4.312 4.320 -0.000 0.000 0.279 42 K C -0.473 176.107 176.600 -0.032 0.000 1.027 42 K CA -0.119 56.184 56.287 0.027 0.000 0.969 42 K CB 0.709 33.201 32.500 -0.013 0.000 0.954 42 K HN 0.512 nan 8.250 nan 0.000 0.474 43 K N 4.091 124.286 120.400 -0.342 0.000 2.447 43 K HA -0.013 4.307 4.320 -0.000 0.000 0.281 43 K C -0.303 176.101 176.600 -0.328 0.000 1.031 43 K CA 0.160 55.940 56.287 -0.845 0.000 1.019 43 K CB 0.545 32.207 32.500 -1.396 0.000 0.918 43 K HN 0.499 nan 8.250 nan 0.000 0.476 44 R N 2.593 122.997 120.500 -0.160 0.000 2.652 44 R HA 0.028 4.368 4.340 -0.000 0.000 0.271 44 R C 1.250 177.509 176.300 -0.068 0.000 1.129 44 R CA -0.364 55.705 56.100 -0.052 0.000 1.200 44 R CB 0.394 30.716 30.300 0.038 0.000 1.146 44 R HN 0.724 nan 8.270 nan 0.000 0.581 45 E N 1.229 121.411 120.200 -0.030 0.000 2.033 45 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 45 E C 2.095 178.689 176.600 -0.011 0.000 1.011 45 E CA 2.151 58.536 56.400 -0.025 0.000 0.815 45 E CB -0.155 29.541 29.700 -0.008 0.000 0.755 45 E HN 0.616 nan 8.360 nan 0.000 0.451 46 K N 1.823 122.232 120.400 0.014 0.000 2.486 46 K HA -0.018 4.302 4.320 -0.000 0.000 0.194 46 K C 0.788 177.418 176.600 0.051 0.000 1.033 46 K CA 0.643 56.949 56.287 0.031 0.000 1.004 46 K CB -0.481 32.043 32.500 0.040 0.000 0.798 46 K HN 0.182 nan 8.250 nan 0.000 0.495 47 E N 0.226 120.460 120.200 0.056 0.000 2.383 47 E HA 0.231 4.581 4.350 -0.000 0.000 0.264 47 E C -0.709 175.951 176.600 0.099 0.000 1.050 47 E CA -0.366 56.109 56.400 0.124 0.000 0.896 47 E CB 0.983 30.801 29.700 0.198 0.000 0.982 47 E HN 0.228 nan 8.360 nan 0.000 0.424 48 K N 2.481 122.994 120.400 0.188 0.000 2.323 48 K HA 0.128 4.448 4.320 -0.000 0.000 0.259 48 K C -1.004 175.766 176.600 0.283 0.000 0.947 48 K CA -0.656 55.730 56.287 0.165 0.000 0.819 48 K CB 1.236 33.801 32.500 0.108 0.000 1.109 48 K HN 0.245 nan 8.250 nan 0.000 0.429 49 E N 2.779 123.142 120.200 0.271 0.000 2.414 49 E HA 0.243 4.593 4.350 -0.000 0.000 0.263 49 E C 0.832 177.557 176.600 0.208 0.000 1.000 49 E CA 1.770 58.388 56.400 0.363 0.000 0.914 49 E CB 0.252 30.125 29.700 0.288 0.000 0.948 49 E HN 0.739 nan 8.360 nan 0.000 0.444 50 G N 2.234 111.103 108.800 0.115 0.000 2.212 50 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 50 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 50 G C 0.687 175.481 174.900 -0.176 0.000 0.978 50 G CA 0.448 45.512 45.100 -0.060 0.000 0.632 50 G HN 0.466 nan 8.290 nan 0.000 0.537 51 V N -0.003 119.859 119.914 -0.087 0.000 2.939 51 V HA 0.160 4.280 4.120 -0.000 0.000 0.228 51 V C 2.224 178.217 176.094 -0.169 0.000 1.162 51 V CA 2.015 64.257 62.300 -0.096 0.000 1.222 51 V CB -0.456 31.370 31.823 0.006 0.000 1.053 51 V HN 0.248 nan 8.190 nan 0.000 0.504 52 D N -1.424 118.947 120.400 -0.047 0.000 2.097 52 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 52 D C -0.179 175.821 176.300 -0.500 0.000 0.984 52 D CA 1.701 55.633 54.000 -0.113 0.000 0.826 52 D CB 0.068 41.022 40.800 0.255 0.000 0.973 52 D HN 0.464 nan 8.370 nan 0.000 0.460 53 Y N -2.949 117.150 120.300 -0.335 0.000 2.788 53 Y HA 0.341 4.891 4.550 0.000 0.000 0.335 53 Y C -1.435 174.103 175.900 -0.604 0.000 1.287 53 Y CA -1.230 56.518 58.100 -0.586 0.000 1.068 53 Y CB 0.970 38.899 38.460 -0.885 0.000 1.340 53 Y HN -0.276 nan 8.280 nan 0.000 0.449 54 Y N 1.431 121.681 120.300 -0.082 0.000 2.434 54 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 54 Y C -1.010 174.850 175.900 -0.067 0.000 0.965 54 Y CA -1.151 56.958 58.100 0.015 0.000 1.205 54 Y CB 0.057 38.567 38.460 0.085 0.000 1.121 54 Y HN 0.258 nan 8.280 nan 0.000 0.507 55 F N 5.622 125.730 119.950 0.264 0.000 2.438 55 F HA 0.383 4.910 4.527 0.000 0.000 0.360 55 F C 0.636 176.519 175.800 0.138 0.000 1.118 55 F CA -0.570 57.521 58.000 0.152 0.000 1.164 55 F CB 0.013 39.070 39.000 0.095 0.000 1.131 55 F HN 0.308 nan 8.300 nan 0.000 0.527 56 I N -0.793 119.925 120.570 0.247 0.000 3.294 56 I HA 0.747 4.917 4.170 -0.000 0.000 0.311 56 I C -1.115 175.086 176.117 0.141 0.000 1.111 56 I CA -1.336 60.078 61.300 0.191 0.000 0.976 56 I CB 2.186 40.303 38.000 0.196 0.000 1.260 56 I HN 0.318 nan 8.210 nan 0.000 0.474 57 D N 0.263 120.725 120.400 0.103 0.000 2.442 57 D HA 0.348 4.988 4.640 -0.000 0.000 0.254 57 D C 0.315 176.635 176.300 0.034 0.000 1.069 57 D CA -0.817 53.212 54.000 0.048 0.000 1.017 57 D CB 1.238 42.054 40.800 0.028 0.000 1.172 57 D HN 0.529 nan 8.370 nan 0.000 0.561 58 K N -0.932 119.437 120.400 -0.051 0.000 2.103 58 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 58 K C 1.881 178.453 176.600 -0.047 0.000 1.048 58 K CA 1.748 57.957 56.287 -0.130 0.000 0.930 58 K CB -0.326 32.049 32.500 -0.209 0.000 0.716 58 K HN 0.519 nan 8.250 nan 0.000 0.444 59 T N 1.173 115.714 114.554 -0.021 0.000 2.708 59 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 59 T C 1.812 176.526 174.700 0.023 0.000 1.037 59 T CA 1.142 63.238 62.100 -0.007 0.000 1.146 59 T CB -0.130 68.733 68.868 -0.008 0.000 0.865 59 T HN 0.128 nan 8.240 nan 0.000 0.435 60 I N -0.253 120.346 120.570 0.048 0.000 2.252 60 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 60 I C 2.117 178.288 176.117 0.090 0.000 1.102 60 I CA 1.284 62.614 61.300 0.051 0.000 1.385 60 I CB -0.466 37.568 38.000 0.058 0.000 1.064 60 I HN 0.257 nan 8.210 nan 0.000 0.414 61 F N 1.870 121.829 119.950 0.014 0.000 2.134 61 F HA -0.231 4.296 4.527 0.000 0.000 0.299 61 F C 2.467 178.305 175.800 0.063 0.000 1.097 61 F CA 1.779 59.833 58.000 0.090 0.000 1.264 61 F CB -0.072 38.919 39.000 -0.015 0.000 1.001 61 F HN 0.032 nan 8.300 nan 0.000 0.479 62 E N -0.110 120.191 120.200 0.169 0.000 2.106 62 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 62 E C 2.087 178.698 176.600 0.018 0.000 0.984 62 E CA 1.176 57.614 56.400 0.064 0.000 0.806 62 E CB -0.520 29.176 29.700 -0.008 0.000 0.750 62 E HN 0.697 nan 8.360 nan 0.000 0.458 63 D N 1.289 121.689 120.400 0.001 0.000 2.144 63 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 63 D C 1.910 178.169 176.300 -0.069 0.000 0.978 63 D CA 1.376 55.357 54.000 -0.032 0.000 0.833 63 D CB -0.352 40.427 40.800 -0.036 0.000 0.961 63 D HN -0.066 nan 8.370 nan 0.000 0.470 64 K N -0.410 119.927 120.400 -0.105 0.000 2.057 64 K HA 0.117 4.437 4.320 -0.000 0.000 0.207 64 K C 2.223 178.739 176.600 -0.140 0.000 1.049 64 K CA 0.516 56.657 56.287 -0.244 0.000 0.931 64 K CB -0.388 31.811 32.500 -0.502 0.000 0.714 64 K HN 0.420 nan 8.250 nan 0.000 0.440 65 L N 0.496 121.736 121.223 0.029 0.000 2.046 65 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 65 L C 2.409 179.284 176.870 0.009 0.000 1.077 65 L CA 1.306 56.191 54.840 0.074 0.000 0.747 65 L CB -0.378 41.689 42.059 0.013 0.000 0.896 65 L HN 0.179 nan 8.230 nan 0.000 0.432 66 K N 0.292 120.684 120.400 -0.012 0.000 2.074 66 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 66 K C 1.588 178.173 176.600 -0.025 0.000 1.048 66 K CA 1.682 57.959 56.287 -0.016 0.000 0.926 66 K CB 0.017 32.504 32.500 -0.021 0.000 0.713 66 K HN 0.340 nan 8.250 nan 0.000 0.444 67 N N 0.537 119.206 118.700 -0.051 0.000 2.461 67 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 67 N C 0.004 175.478 175.510 -0.060 0.000 1.134 67 N CA 1.161 54.173 53.050 -0.063 0.000 0.878 67 N CB 0.517 38.944 38.487 -0.100 0.000 0.972 67 N HN 0.419 nan 8.380 nan 0.000 0.456 68 E N 0.874 121.053 120.200 -0.035 0.000 2.389 68 E HA -0.192 4.158 4.350 -0.000 0.000 0.243 68 E C 0.223 176.786 176.600 -0.061 0.000 1.154 68 E CA 1.126 57.529 56.400 0.004 0.000 0.723 68 E CB -2.711 27.001 29.700 0.019 0.000 1.261 68 E HN 0.349 nan 8.360 nan 0.000 0.390 69 D N -1.555 118.729 120.400 -0.192 0.000 2.349 69 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 69 D C 0.179 176.233 176.300 -0.411 0.000 1.029 69 D CA 0.297 54.089 54.000 -0.347 0.000 0.879 69 D CB -0.029 40.475 40.800 -0.493 0.000 0.906 69 D HN 0.635 nan 8.370 nan 0.000 0.528 70 F N 0.025 119.939 119.950 -0.060 0.000 2.422 70 F HA 0.270 4.797 4.527 -0.000 0.000 0.333 70 F C 1.571 177.385 175.800 0.024 0.000 1.095 70 F CA -0.746 57.251 58.000 -0.006 0.000 1.038 70 F CB 1.412 40.440 39.000 0.046 0.000 1.156 70 F HN -0.317 nan 8.300 nan 0.000 0.483 71 L N 0.610 121.977 121.223 0.240 0.000 2.209 71 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 71 L C -0.235 176.697 176.870 0.103 0.000 1.094 71 L CA 0.713 55.616 54.840 0.105 0.000 0.790 71 L CB -0.158 41.892 42.059 -0.014 0.000 0.932 71 L HN 0.679 nan 8.230 nan 0.000 0.447 72 E N -1.124 119.178 120.200 0.169 0.000 2.380 72 E HA 0.385 4.735 4.350 -0.000 0.000 0.281 72 E C -1.140 175.523 176.600 0.105 0.000 0.999 72 E CA -0.917 55.528 56.400 0.076 0.000 0.800 72 E CB 0.742 30.430 29.700 -0.020 0.000 1.228 72 E HN 0.106 nan 8.360 nan 0.000 0.436 73 Y N 0.020 120.311 120.300 -0.016 0.000 2.576 73 Y HA 0.938 5.488 4.550 -0.000 0.000 0.346 73 Y C -1.250 174.668 175.900 0.031 0.000 1.018 73 Y CA -1.044 57.025 58.100 -0.052 0.000 1.050 73 Y CB 2.291 40.673 38.460 -0.129 0.000 1.280 73 Y HN 0.661 nan 8.280 nan 0.000 0.474 74 D N 0.417 120.950 120.400 0.220 0.000 2.615 74 D HA 0.321 4.961 4.640 -0.000 0.000 0.267 74 D C -2.036 174.296 176.300 0.053 0.000 1.236 74 D CA -0.619 53.416 54.000 0.058 0.000 0.839 74 D CB 1.807 42.605 40.800 -0.003 0.000 1.380 74 D HN 0.852 nan 8.370 nan 0.000 0.433 75 N N 0.998 119.651 118.700 -0.078 0.000 2.352 75 N HA 0.431 5.171 4.740 -0.000 0.000 0.291 75 N C -1.773 173.727 175.510 -0.017 0.000 1.040 75 N CA -0.556 52.350 53.050 -0.239 0.000 0.864 75 N CB 1.897 40.041 38.487 -0.571 0.000 1.440 75 N HN 0.416 nan 8.380 nan 0.000 0.483 76 Y N 1.788 122.052 120.300 -0.060 0.000 2.479 76 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 76 Y C -0.057 175.856 175.900 0.023 0.000 1.055 76 Y CA 0.022 58.083 58.100 -0.065 0.000 1.023 76 Y CB 1.600 39.938 38.460 -0.204 0.000 1.287 76 Y HN 0.952 nan 8.280 nan 0.000 0.447 77 A N 4.242 126.544 122.820 -0.863 0.000 2.665 77 A HA -0.358 3.962 4.320 -0.000 0.000 0.301 77 A C 0.574 178.004 177.584 -0.257 0.000 1.509 77 A CA 1.721 53.368 52.037 -0.651 0.000 0.789 77 A CB -2.485 15.987 19.000 -0.880 0.000 1.024 77 A HN 1.282 nan 8.150 nan 0.000 0.460 78 N N -2.214 116.382 118.700 -0.174 0.000 2.747 78 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 78 N C -0.359 175.147 175.510 -0.007 0.000 1.107 78 N CA 1.182 54.185 53.050 -0.078 0.000 0.707 78 N CB -1.181 37.272 38.487 -0.056 0.000 1.054 78 N HN 0.968 nan 8.380 nan 0.000 0.555 79 N N -0.915 117.784 118.700 -0.003 0.000 2.416 79 N HA 0.597 5.337 4.740 -0.000 0.000 0.276 79 N C -1.416 174.073 175.510 -0.035 0.000 1.261 79 N CA -0.628 52.443 53.050 0.034 0.000 0.790 79 N CB 1.096 39.556 38.487 -0.046 0.000 1.554 79 N HN -0.080 nan 8.380 nan 0.000 0.481 80 F N 1.258 120.936 119.950 -0.453 0.000 2.422 80 F HA 0.523 5.050 4.527 -0.000 0.000 0.333 80 F C -0.532 174.840 175.800 -0.714 0.000 1.095 80 F CA -0.335 57.303 58.000 -0.603 0.000 1.038 80 F CB 0.673 38.913 39.000 -1.268 0.000 1.156 80 F HN 0.318 nan 8.300 nan 0.000 0.483 81 Y N -0.028 120.230 120.300 -0.070 0.000 2.545 81 Y HA 0.776 5.326 4.550 -0.000 0.000 0.348 81 Y C 0.243 176.344 175.900 0.335 0.000 1.002 81 Y CA -1.724 56.475 58.100 0.166 0.000 1.039 81 Y CB 2.491 41.024 38.460 0.123 0.000 1.271 81 Y HN 0.709 nan 8.280 nan 0.000 0.467 82 G N 0.113 109.210 108.800 0.495 0.000 2.633 82 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 82 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 82 G C -1.739 173.451 174.900 0.484 0.000 1.501 82 G CA -0.907 44.324 45.100 0.218 0.000 0.887 82 G HN 0.404 nan 8.290 nan 0.000 0.561 83 T N 2.410 117.243 114.554 0.465 0.000 2.749 83 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 83 T C 0.669 175.658 174.700 0.482 0.000 0.970 83 T CA -0.250 62.121 62.100 0.451 0.000 0.980 83 T CB 0.867 69.926 68.868 0.317 0.000 0.924 83 T HN 0.388 nan 8.240 nan 0.000 0.456 84 L N 3.341 124.765 121.223 0.336 0.000 2.417 84 L HA 0.310 4.650 4.340 -0.000 0.000 0.268 84 L C 1.761 178.699 176.870 0.112 0.000 1.158 84 L CA -0.522 54.346 54.840 0.046 0.000 0.819 84 L CB 0.670 42.660 42.059 -0.116 0.000 1.112 84 L HN 0.657 nan 8.230 nan 0.000 0.458 85 K N 0.627 121.012 120.400 -0.025 0.000 2.211 85 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 85 K C 2.019 178.692 176.600 0.122 0.000 1.047 85 K CA 1.504 57.778 56.287 -0.021 0.000 0.935 85 K CB -0.078 32.118 32.500 -0.506 0.000 0.728 85 K HN 0.788 nan 8.250 nan 0.000 0.452 86 S N 1.105 116.825 115.700 0.033 0.000 2.419 86 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 86 S C 1.672 176.348 174.600 0.127 0.000 1.016 86 S CA 0.766 58.995 58.200 0.049 0.000 0.974 86 S CB -0.097 63.075 63.200 -0.046 0.000 0.786 86 S HN 0.183 nan 8.310 nan 0.000 0.492 87 E N 0.793 121.136 120.200 0.239 0.000 2.118 87 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 87 E C 1.694 178.462 176.600 0.279 0.000 0.992 87 E CA 1.131 57.725 56.400 0.323 0.000 0.804 87 E CB -0.516 29.465 29.700 0.469 0.000 0.741 87 E HN 0.757 nan 8.360 nan 0.000 0.458 88 Y N 2.338 122.789 120.300 0.250 0.000 2.242 88 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 88 Y C 1.625 177.575 175.900 0.082 0.000 1.137 88 Y CA 1.247 59.484 58.100 0.228 0.000 1.181 88 Y CB -0.102 38.608 38.460 0.417 0.000 0.989 88 Y HN -0.045 nan 8.280 nan 0.000 0.527 89 D N -0.038 120.386 120.400 0.040 0.000 2.144 89 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 89 D C 1.960 178.145 176.300 -0.191 0.000 0.978 89 D CA 1.270 55.200 54.000 -0.117 0.000 0.833 89 D CB -0.064 40.727 40.800 -0.014 0.000 0.961 89 D HN 0.403 nan 8.370 nan 0.000 0.470 90 K N 0.798 121.064 120.400 -0.223 0.000 2.097 90 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 90 K C 2.152 178.403 176.600 -0.581 0.000 1.050 90 K CA 0.954 57.011 56.287 -0.384 0.000 0.938 90 K CB 0.008 32.241 32.500 -0.446 0.000 0.718 90 K HN -0.001 nan 8.250 nan 0.000 0.442 91 A N 1.919 124.365 122.820 -0.624 0.000 1.898 91 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 91 A C 1.874 179.329 177.584 -0.214 0.000 1.181 91 A CA 1.434 53.233 52.037 -0.396 0.000 0.620 91 A CB -0.228 18.742 19.000 -0.050 0.000 0.819 91 A HN 0.174 nan 8.150 nan 0.000 0.442 92 K N -0.538 119.706 120.400 -0.259 0.000 2.057 92 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 92 K C 2.117 178.617 176.600 -0.167 0.000 1.050 92 K CA 1.399 57.547 56.287 -0.230 0.000 0.935 92 K CB -0.166 32.140 32.500 -0.323 0.000 0.715 92 K HN 0.682 nan 8.250 nan 0.000 0.439 93 E N 1.327 121.423 120.200 -0.174 0.000 2.097 93 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 93 E C 1.561 178.100 176.600 -0.102 0.000 1.000 93 E CA 1.409 57.733 56.400 -0.127 0.000 0.804 93 E CB 0.143 29.767 29.700 -0.126 0.000 0.740 93 E HN 0.327 nan 8.360 nan 0.000 0.454 94 Q N -0.152 119.580 119.800 -0.113 0.000 2.403 94 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 94 Q C -0.139 175.828 176.000 -0.056 0.000 0.932 94 Q CA -0.200 55.564 55.803 -0.064 0.000 0.945 94 Q CB 0.326 29.047 28.738 -0.028 0.000 1.045 94 Q HN 0.234 nan 8.270 nan 0.000 0.511 95 N N 1.644 120.299 118.700 -0.074 0.000 2.696 95 N HA -0.165 4.575 4.740 -0.000 0.000 0.256 95 N C -1.311 174.166 175.510 -0.055 0.000 1.031 95 N CA 1.078 54.088 53.050 -0.066 0.000 0.730 95 N CB -0.462 37.986 38.487 -0.065 0.000 0.894 95 N HN 0.267 nan 8.380 nan 0.000 0.544 96 K N -0.040 120.342 120.400 -0.031 0.000 2.509 96 K HA 0.511 4.831 4.320 -0.000 0.000 0.266 96 K C 0.063 176.678 176.600 0.026 0.000 0.987 96 K CA -0.762 55.517 56.287 -0.014 0.000 0.868 96 K CB 1.370 33.894 32.500 0.041 0.000 1.421 96 K HN 0.064 nan 8.250 nan 0.000 0.444 97 I N 1.467 122.018 120.570 -0.032 0.000 2.517 97 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 97 I C 0.267 176.514 176.117 0.217 0.000 1.106 97 I CA -0.302 61.007 61.300 0.015 0.000 1.402 97 I CB 0.406 38.230 38.000 -0.293 0.000 1.399 97 I HN 0.444 nan 8.210 nan 0.000 0.535 98 C N 8.387 127.812 119.300 0.208 0.000 2.566 98 C HA 0.316 4.776 4.460 -0.000 0.000 0.393 98 C C 0.227 175.190 174.990 -0.044 0.000 1.309 98 C CA -0.542 58.549 59.018 0.122 0.000 1.801 98 C CB -0.694 27.113 27.740 0.110 0.000 2.493 98 C HN 0.698 nan 8.230 nan 0.000 0.575 99 L N 7.197 128.391 121.223 -0.048 0.000 2.280 99 L HA 0.572 4.912 4.340 -0.000 0.000 0.287 99 L C -1.106 175.723 176.870 -0.069 0.000 1.023 99 L CA -0.325 54.483 54.840 -0.054 0.000 0.819 99 L CB 0.393 42.377 42.059 -0.126 0.000 1.212 99 L HN 0.592 nan 8.230 nan 0.000 0.420 100 F N 3.239 123.283 119.950 0.156 0.000 2.427 100 F HA 0.356 4.883 4.527 -0.000 0.000 0.346 100 F C 0.391 176.276 175.800 0.142 0.000 1.120 100 F CA -0.562 57.518 58.000 0.134 0.000 1.033 100 F CB 1.496 40.546 39.000 0.082 0.000 1.126 100 F HN 0.422 nan 8.300 nan 0.000 0.462 101 E N 4.997 125.410 120.200 0.355 0.000 2.109 101 E HA 0.450 4.800 4.350 -0.000 0.000 0.278 101 E C -1.038 175.667 176.600 0.174 0.000 0.954 101 E CA -0.520 56.031 56.400 0.252 0.000 0.779 101 E CB 0.605 30.478 29.700 0.288 0.000 1.093 101 E HN 0.483 nan 8.360 nan 0.000 0.401 102 M N 2.802 122.485 119.600 0.139 0.000 2.593 102 M HA 0.296 4.776 4.480 -0.000 0.000 0.290 102 M C -0.428 175.902 176.300 0.051 0.000 1.244 102 M CA -1.132 54.222 55.300 0.089 0.000 0.857 102 M CB 1.606 34.264 32.600 0.096 0.000 1.738 102 M HN 0.497 nan 8.290 nan 0.000 0.461 103 N N 0.581 119.286 118.700 0.009 0.000 2.448 103 N HA 0.417 5.157 4.740 -0.000 0.000 0.274 103 N C 0.631 176.131 175.510 -0.016 0.000 1.239 103 N CA -0.703 52.338 53.050 -0.015 0.000 0.982 103 N CB 0.770 39.223 38.487 -0.057 0.000 1.199 103 N HN 0.519 nan 8.380 nan 0.000 0.576 104 I N -0.268 120.279 120.570 -0.038 0.000 2.286 104 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 104 I C 1.786 177.871 176.117 -0.054 0.000 1.115 104 I CA 1.281 62.548 61.300 -0.054 0.000 1.392 104 I CB -1.676 36.275 38.000 -0.083 0.000 1.065 104 I HN 0.685 nan 8.210 nan 0.000 0.418 105 N N 1.352 120.015 118.700 -0.062 0.000 2.223 105 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 105 N C 1.964 177.417 175.510 -0.095 0.000 1.016 105 N CA 1.637 54.636 53.050 -0.084 0.000 0.863 105 N CB -0.248 38.181 38.487 -0.096 0.000 0.983 105 N HN 0.328 nan 8.380 nan 0.000 0.429 106 G N -0.488 108.273 108.800 -0.065 0.000 2.396 106 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 106 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 106 G C 1.551 176.435 174.900 -0.027 0.000 1.166 106 G CA 0.714 45.783 45.100 -0.052 0.000 0.793 106 G HN 0.220 nan 8.290 nan 0.000 0.533 107 V N 2.305 122.226 119.914 0.011 0.000 2.332 107 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 107 V C 2.869 178.924 176.094 -0.065 0.000 1.055 107 V CA 2.449 64.781 62.300 0.052 0.000 1.038 107 V CB -0.489 31.392 31.823 0.097 0.000 0.651 107 V HN 0.662 nan 8.190 nan 0.000 0.450 108 K N 0.121 120.461 120.400 -0.101 0.000 2.211 108 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 108 K C 1.910 178.450 176.600 -0.099 0.000 1.050 108 K CA 1.585 57.793 56.287 -0.132 0.000 0.945 108 K CB -0.292 32.136 32.500 -0.120 0.000 0.732 108 K HN 0.490 nan 8.250 nan 0.000 0.451 109 Q N 0.850 120.601 119.800 -0.081 0.000 2.137 109 Q HA 0.082 4.422 4.340 -0.000 0.000 0.198 109 Q C 2.222 178.203 176.000 -0.032 0.000 0.960 109 Q CA 0.739 56.505 55.803 -0.062 0.000 0.847 109 Q CB -0.009 28.678 28.738 -0.085 0.000 0.915 109 Q HN 0.304 nan 8.270 nan 0.000 0.448 110 L N 0.647 121.856 121.223 -0.023 0.000 2.056 110 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 110 L C 2.053 178.952 176.870 0.049 0.000 1.078 110 L CA 1.230 56.077 54.840 0.012 0.000 0.749 110 L CB -0.296 41.808 42.059 0.075 0.000 0.901 110 L HN 0.142 nan 8.230 nan 0.000 0.433 111 K N 0.053 120.442 120.400 -0.018 0.000 2.442 111 K HA -0.149 4.171 4.320 -0.000 0.000 0.198 111 K C 1.741 178.309 176.600 -0.053 0.000 1.044 111 K CA 0.963 57.197 56.287 -0.089 0.000 0.948 111 K CB 0.100 32.433 32.500 -0.278 0.000 0.762 111 K HN 0.314 nan 8.250 nan 0.000 0.472 112 K N -0.145 120.236 120.400 -0.032 0.000 2.370 112 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 112 K C 0.555 177.165 176.600 0.017 0.000 1.070 112 K CA -0.123 56.156 56.287 -0.015 0.000 0.998 112 K CB 0.787 33.276 32.500 -0.018 0.000 0.911 112 K HN -0.099 nan 8.250 nan 0.000 0.533 113 S N 1.071 116.788 115.700 0.028 0.000 2.563 113 S HA -0.071 4.399 4.470 -0.000 0.000 0.294 113 S C 1.220 175.863 174.600 0.073 0.000 1.279 113 S CA 0.225 58.459 58.200 0.057 0.000 1.069 113 S CB 0.875 64.108 63.200 0.055 0.000 0.828 113 S HN 0.293 nan 8.310 nan 0.000 0.497 114 T N 2.794 117.406 114.554 0.096 0.000 3.054 114 T HA -0.025 4.325 4.350 -0.000 0.000 0.259 114 T C 1.546 176.330 174.700 0.141 0.000 1.092 114 T CA 1.169 63.329 62.100 0.099 0.000 1.121 114 T CB -0.369 68.553 68.868 0.090 0.000 0.912 114 T HN 0.842 nan 8.240 nan 0.000 0.489 115 H N 0.297 119.410 119.070 0.073 0.000 2.357 115 H HA 0.311 4.867 4.556 0.000 0.000 0.301 115 H C 0.514 175.930 175.328 0.146 0.000 1.082 115 H CA 1.193 57.310 56.048 0.115 0.000 1.342 115 H CB -0.022 29.813 29.762 0.122 0.000 1.389 115 H HN 0.373 nan 8.280 nan 0.000 0.511 116 I N 0.133 120.752 120.570 0.081 0.000 2.648 116 I HA 0.576 4.746 4.170 -0.000 0.000 0.304 116 I C -0.039 176.094 176.117 0.027 0.000 1.009 116 I CA -0.428 60.849 61.300 -0.038 0.000 1.114 116 I CB 1.841 39.720 38.000 -0.203 0.000 1.293 116 I HN 0.233 nan 8.210 nan 0.000 0.449 117 K N 2.065 122.497 120.400 0.053 0.000 2.568 117 K HA 0.442 4.762 4.320 -0.000 0.000 0.273 117 K C -0.156 176.489 176.600 0.075 0.000 0.951 117 K CA -0.674 55.655 56.287 0.070 0.000 0.854 117 K CB 1.030 33.575 32.500 0.075 0.000 1.424 117 K HN 0.688 nan 8.250 nan 0.000 0.427 118 N N -1.536 117.164 118.700 -0.000 0.000 2.776 118 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 118 N C 0.264 175.667 175.510 -0.178 0.000 1.112 118 N CA 0.988 53.923 53.050 -0.191 0.000 0.733 118 N CB -1.688 36.561 38.487 -0.396 0.000 1.097 118 N HN 1.494 nan 8.380 nan 0.000 0.558 119 A N 0.322 123.134 122.820 -0.013 0.000 2.386 119 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 119 A C 0.702 178.222 177.584 -0.106 0.000 1.082 119 A CA -0.150 51.847 52.037 -0.066 0.000 0.789 119 A CB 0.507 19.352 19.000 -0.258 0.000 1.025 119 A HN 0.270 nan 8.150 nan 0.000 0.490 120 L N 1.596 122.784 121.223 -0.058 0.000 2.264 120 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 120 L C -1.299 175.546 176.870 -0.041 0.000 1.044 120 L CA -0.261 54.619 54.840 0.066 0.000 0.807 120 L CB 0.621 42.805 42.059 0.208 0.000 1.192 120 L HN 0.678 nan 8.230 nan 0.000 0.425 121 Y N 3.945 124.359 120.300 0.191 0.000 2.331 121 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 121 Y C 0.098 176.127 175.900 0.214 0.000 0.976 121 Y CA -0.803 57.438 58.100 0.234 0.000 1.137 121 Y CB 1.566 40.208 38.460 0.303 0.000 1.172 121 Y HN 0.290 nan 8.280 nan 0.000 0.478 122 I N 5.082 125.799 120.570 0.246 0.000 2.382 122 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 122 I C -0.723 175.415 176.117 0.036 0.000 1.007 122 I CA -1.009 60.339 61.300 0.080 0.000 1.142 122 I CB 0.680 38.678 38.000 -0.003 0.000 1.289 122 I HN 0.413 nan 8.210 nan 0.000 0.453 123 F N 7.985 127.714 119.950 -0.368 0.000 2.421 123 F HA 0.424 4.951 4.527 -0.000 0.000 0.358 123 F C -0.105 175.488 175.800 -0.344 0.000 1.115 123 F CA -1.198 56.430 58.000 -0.620 0.000 1.160 123 F CB 0.575 38.743 39.000 -1.387 0.000 1.123 123 F HN 0.164 nan 8.300 nan 0.000 0.508 124 I N 6.928 127.431 120.570 -0.111 0.000 2.297 124 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 124 I C -0.032 175.790 176.117 -0.492 0.000 1.033 124 I CA -0.568 60.569 61.300 -0.272 0.000 1.253 124 I CB 0.834 38.773 38.000 -0.102 0.000 1.396 124 I HN 0.492 nan 8.210 nan 0.000 0.476 125 K N 7.913 127.892 120.400 -0.702 0.000 2.098 125 K HA 0.520 4.840 4.320 -0.000 0.000 0.258 125 K C -2.365 174.056 176.600 -0.297 0.000 0.973 125 K CA -1.429 54.462 56.287 -0.661 0.000 0.898 125 K CB 1.081 33.118 32.500 -0.771 0.000 1.057 125 K HN 0.350 nan 8.250 nan 0.000 0.447 126 P HA 0.119 nan 4.420 nan 0.000 0.278 126 P C -2.193 175.047 177.300 -0.100 0.000 1.258 126 P CA -1.533 61.503 63.100 -0.107 0.000 0.811 126 P CB 0.735 32.400 31.700 -0.059 0.000 1.063 127 P HA -0.070 nan 4.420 nan 0.000 0.223 127 P C 0.365 177.636 177.300 -0.049 0.000 1.151 127 P CA 1.185 64.248 63.100 -0.061 0.000 0.787 127 P CB 0.206 31.879 31.700 -0.045 0.000 0.788 128 S N -4.249 111.427 115.700 -0.040 0.000 2.627 128 S HA 0.255 4.725 4.470 -0.000 0.000 0.268 128 S C 0.661 175.252 174.600 -0.015 0.000 1.130 128 S CA -0.467 57.718 58.200 -0.025 0.000 0.819 128 S CB 0.407 63.596 63.200 -0.018 0.000 1.100 128 S HN -0.187 nan 8.310 nan 0.000 0.465 129 T N 1.295 115.847 114.554 -0.004 0.000 2.777 129 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 129 T C 1.094 175.796 174.700 0.002 0.000 1.040 129 T CA 1.716 63.819 62.100 0.005 0.000 1.141 129 T CB -0.682 68.194 68.868 0.014 0.000 0.868 129 T HN 0.658 nan 8.240 nan 0.000 0.444 130 D N 0.966 121.366 120.400 -0.000 0.000 2.116 130 D HA -0.086 4.554 4.640 -0.000 0.000 0.193 130 D C 2.246 178.544 176.300 -0.003 0.000 0.998 130 D CA 0.906 54.905 54.000 -0.001 0.000 0.836 130 D CB -0.349 40.450 40.800 -0.002 0.000 0.951 130 D HN 0.191 nan 8.370 nan 0.000 0.449 131 V N 1.103 121.012 119.914 -0.008 0.000 2.407 131 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 131 V C 2.488 178.577 176.094 -0.009 0.000 1.055 131 V CA 0.938 63.232 62.300 -0.010 0.000 1.049 131 V CB -0.375 31.438 31.823 -0.017 0.000 0.662 131 V HN 0.112 nan 8.190 nan 0.000 0.455 132 L N -0.364 120.854 121.223 -0.008 0.000 1.994 132 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 132 L C 2.207 179.077 176.870 0.001 0.000 1.071 132 L CA 1.936 56.773 54.840 -0.005 0.000 0.745 132 L CB -0.472 41.587 42.059 0.001 0.000 0.892 132 L HN 0.195 nan 8.230 nan 0.000 0.431 133 L N -1.441 119.784 121.223 0.004 0.000 2.083 133 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 133 L C 2.468 179.342 176.870 0.006 0.000 1.083 133 L CA 1.258 56.102 54.840 0.007 0.000 0.752 133 L CB -0.728 41.336 42.059 0.008 0.000 0.899 133 L HN 0.232 nan 8.230 nan 0.000 0.433 134 S N -0.232 115.470 115.700 0.003 0.000 2.368 134 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 134 S C 2.016 176.618 174.600 0.003 0.000 1.030 134 S CA 1.138 59.339 58.200 0.002 0.000 0.999 134 S CB -0.198 63.001 63.200 -0.001 0.000 0.844 134 S HN 0.380 nan 8.310 nan 0.000 0.459 135 R N 0.403 120.903 120.500 0.000 0.000 2.189 135 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 135 R C 2.205 178.508 176.300 0.005 0.000 1.092 135 R CA 0.700 56.800 56.100 0.000 0.000 0.989 135 R CB -0.399 29.898 30.300 -0.005 0.000 0.876 135 R HN 0.280 nan 8.270 nan 0.000 0.457 136 L N 0.949 122.177 121.223 0.008 0.000 2.005 136 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 136 L C 1.882 178.764 176.870 0.020 0.000 1.072 136 L CA 1.699 56.548 54.840 0.016 0.000 0.744 136 L CB -0.428 41.642 42.059 0.017 0.000 0.895 136 L HN 0.098 nan 8.230 nan 0.000 0.433 137 L N -1.038 120.194 121.223 0.015 0.000 2.083 137 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 137 L C 2.390 179.268 176.870 0.014 0.000 1.083 137 L CA 1.759 56.608 54.840 0.015 0.000 0.752 137 L CB -1.396 40.669 42.059 0.010 0.000 0.899 137 L HN 0.329 nan 8.230 nan 0.000 0.433 138 T N 0.303 114.863 114.554 0.011 0.000 2.684 138 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 138 T C 1.626 176.335 174.700 0.015 0.000 1.036 138 T CA 1.632 63.739 62.100 0.010 0.000 1.148 138 T CB -0.227 68.645 68.868 0.007 0.000 0.863 138 T HN 0.477 nan 8.240 nan 0.000 0.436 139 R N 0.956 121.467 120.500 0.018 0.000 2.363 139 R HA 0.239 4.579 4.340 -0.000 0.000 0.236 139 R C 0.019 176.339 176.300 0.034 0.000 0.966 139 R CA 0.004 56.119 56.100 0.025 0.000 1.100 139 R CB 0.003 30.317 30.300 0.025 0.000 1.125 139 R HN 0.177 nan 8.270 nan 0.000 0.514 140 N N 0.468 119.187 118.700 0.031 0.000 2.225 140 N HA 0.236 4.976 4.740 -0.000 0.000 0.298 140 N C -1.004 174.520 175.510 0.024 0.000 1.076 140 N CA -0.193 52.877 53.050 0.035 0.000 0.792 140 N CB 2.181 40.693 38.487 0.040 0.000 1.498 140 N HN 0.303 nan 8.380 nan 0.000 0.474 141 T N 0.434 115.001 114.554 0.022 0.000 3.514 141 T HA 0.273 4.623 4.350 -0.000 0.000 0.259 141 T C 0.074 174.781 174.700 0.011 0.000 1.466 141 T CA -0.463 61.646 62.100 0.015 0.000 1.562 141 T CB 0.180 69.057 68.868 0.014 0.000 0.924 141 T HN 0.191 nan 8.240 nan 0.000 0.678 142 E N 0.397 120.603 120.200 0.010 0.000 2.254 142 E HA 0.643 4.993 4.350 -0.000 0.000 0.258 142 E C 0.389 176.990 176.600 0.002 0.000 1.033 142 E CA -0.567 55.836 56.400 0.004 0.000 0.893 142 E CB 0.932 30.635 29.700 0.004 0.000 1.204 142 E HN 0.644 nan 8.360 nan 0.000 0.425 143 N N 0.058 118.757 118.700 -0.002 0.000 2.458 143 N HA 0.048 4.788 4.740 -0.000 0.000 0.271 143 N C 0.986 176.495 175.510 -0.002 0.000 1.210 143 N CA -0.176 52.872 53.050 -0.002 0.000 0.978 143 N CB 0.231 38.715 38.487 -0.004 0.000 1.206 143 N HN 0.410 nan 8.380 nan 0.000 0.536 144 Q N -0.416 119.384 119.800 -0.001 0.000 1.991 144 Q HA -0.301 4.039 4.340 -0.000 0.000 0.213 144 Q C 2.637 178.635 176.000 -0.003 0.000 1.022 144 Q CA 3.123 58.925 55.803 -0.001 0.000 0.877 144 Q CB -0.638 28.099 28.738 -0.002 0.000 0.970 144 Q HN 0.951 nan 8.270 nan 0.000 0.414 145 E N 1.127 121.324 120.200 -0.005 0.000 2.070 145 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 145 E C 1.827 178.422 176.600 -0.008 0.000 1.004 145 E CA 1.669 58.065 56.400 -0.007 0.000 0.805 145 E CB -0.686 29.009 29.700 -0.008 0.000 0.744 145 E HN 0.332 nan 8.360 nan 0.000 0.451 146 Q N -0.839 118.956 119.800 -0.010 0.000 2.046 146 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 146 Q C 2.350 178.348 176.000 -0.004 0.000 0.975 146 Q CA 1.287 57.082 55.803 -0.013 0.000 0.836 146 Q CB -0.421 28.305 28.738 -0.019 0.000 0.896 146 Q HN 0.573 nan 8.270 nan 0.000 0.428 147 I N 1.348 121.919 120.570 0.001 0.000 2.493 147 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 147 I C 2.304 178.427 176.117 0.010 0.000 1.160 147 I CA 1.255 62.560 61.300 0.010 0.000 1.445 147 I CB -0.258 37.748 38.000 0.010 0.000 1.086 147 I HN 0.165 nan 8.210 nan 0.000 0.433 148 Q N 0.799 120.602 119.800 0.004 0.000 2.167 148 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 148 Q C 2.055 178.057 176.000 0.003 0.000 0.970 148 Q CA 1.477 57.282 55.803 0.003 0.000 0.855 148 Q CB -0.032 28.705 28.738 -0.001 0.000 0.911 148 Q HN 0.521 nan 8.270 nan 0.000 0.438 149 K N -0.057 120.344 120.400 0.001 0.000 2.097 149 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 149 K C 2.270 178.877 176.600 0.013 0.000 1.050 149 K CA 1.107 57.395 56.287 0.001 0.000 0.938 149 K CB -0.032 32.463 32.500 -0.008 0.000 0.718 149 K HN 0.158 nan 8.250 nan 0.000 0.442 150 R N 0.280 120.794 120.500 0.025 0.000 2.115 150 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 150 R C 2.288 178.607 176.300 0.031 0.000 1.100 150 R CA 1.049 57.176 56.100 0.046 0.000 0.980 150 R CB -0.125 30.217 30.300 0.070 0.000 0.875 150 R HN 0.183 nan 8.270 nan 0.000 0.445 151 M N 0.008 119.620 119.600 0.020 0.000 2.132 151 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 151 M C 2.114 178.421 176.300 0.011 0.000 1.065 151 M CA 1.388 56.697 55.300 0.015 0.000 1.122 151 M CB -0.048 32.558 32.600 0.011 0.000 1.365 151 M HN -0.053 nan 8.290 nan 0.000 0.411 152 E N 0.667 120.871 120.200 0.006 0.000 2.106 152 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 152 E C 1.811 178.411 176.600 0.000 0.000 0.984 152 E CA 1.607 58.006 56.400 -0.001 0.000 0.806 152 E CB -0.103 29.592 29.700 -0.008 0.000 0.750 152 E HN 0.473 nan 8.360 nan 0.000 0.458 153 Q N -0.333 119.471 119.800 0.007 0.000 2.084 153 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 153 Q C 2.280 178.286 176.000 0.009 0.000 0.978 153 Q CA 1.506 57.314 55.803 0.007 0.000 0.844 153 Q CB -0.124 28.627 28.738 0.022 0.000 0.898 153 Q HN 0.335 nan 8.270 nan 0.000 0.426 154 L N 0.527 121.758 121.223 0.015 0.000 2.156 154 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 154 L C 1.855 178.744 176.870 0.032 0.000 1.095 154 L CA 0.487 55.339 54.840 0.020 0.000 0.770 154 L CB -0.371 41.699 42.059 0.018 0.000 0.914 154 L HN 0.279 nan 8.230 nan 0.000 0.439 155 N N 0.435 119.152 118.700 0.027 0.000 2.188 155 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 155 N C 1.901 177.443 175.510 0.054 0.000 1.018 155 N CA 1.248 54.321 53.050 0.039 0.000 0.858 155 N CB -0.036 38.463 38.487 0.020 0.000 0.989 155 N HN 0.349 nan 8.380 nan 0.000 0.426 156 I N 1.467 122.052 120.570 0.026 0.000 2.252 156 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 156 I C 2.197 178.353 176.117 0.064 0.000 1.102 156 I CA 0.893 62.209 61.300 0.026 0.000 1.385 156 I CB -0.188 37.804 38.000 -0.013 0.000 1.064 156 I HN 0.049 nan 8.210 nan 0.000 0.414 157 E N 1.065 121.289 120.200 0.040 0.000 2.049 157 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 157 E C 2.363 178.996 176.600 0.056 0.000 1.007 157 E CA 1.460 57.878 56.400 0.031 0.000 0.809 157 E CB -0.356 29.358 29.700 0.023 0.000 0.749 157 E HN 0.511 nan 8.360 nan 0.000 0.450 158 L N 0.398 121.678 121.223 0.095 0.000 2.083 158 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 158 L C 2.803 179.744 176.870 0.118 0.000 1.083 158 L CA 1.163 56.082 54.840 0.132 0.000 0.752 158 L CB -0.718 41.418 42.059 0.128 0.000 0.899 158 L HN 0.257 nan 8.230 nan 0.000 0.433 159 H N 0.598 119.685 119.070 0.028 0.000 2.357 159 H HA -0.134 4.422 4.556 0.000 0.000 0.301 159 H C 1.974 177.301 175.328 -0.002 0.000 1.082 159 H CA 1.451 57.508 56.048 0.015 0.000 1.342 159 H CB 0.368 30.133 29.762 0.005 0.000 1.389 159 H HN 0.292 nan 8.280 nan 0.000 0.511 160 E N 0.663 120.938 120.200 0.125 0.000 2.106 160 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 160 E C 2.364 178.927 176.600 -0.061 0.000 0.984 160 E CA 0.841 57.261 56.400 0.034 0.000 0.806 160 E CB -0.397 29.319 29.700 0.026 0.000 0.750 160 E HN 0.549 nan 8.360 nan 0.000 0.458 161 A N 1.624 124.412 122.820 -0.054 0.000 1.972 161 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 161 A C 1.994 179.583 177.584 0.008 0.000 1.169 161 A CA 1.566 53.557 52.037 -0.077 0.000 0.635 161 A CB -0.856 17.979 19.000 -0.275 0.000 0.810 161 A HN 0.342 nan 8.150 nan 0.000 0.446 162 N N -0.376 118.310 118.700 -0.023 0.000 2.381 162 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 162 N C 1.216 176.663 175.510 -0.105 0.000 1.025 162 N CA 0.641 53.667 53.050 -0.040 0.000 0.888 162 N CB -0.100 38.319 38.487 -0.112 0.000 0.965 162 N HN 0.514 nan 8.380 nan 0.000 0.438 163 L N 0.611 121.743 121.223 -0.152 0.000 2.592 163 L HA 0.255 4.595 4.340 -0.000 0.000 0.227 163 L C 0.159 176.909 176.870 -0.200 0.000 1.127 163 L CA -0.001 54.743 54.840 -0.159 0.000 0.884 163 L CB 0.203 42.176 42.059 -0.144 0.000 1.065 163 L HN 0.101 nan 8.230 nan 0.000 0.457 164 L N -0.741 120.315 121.223 -0.277 0.000 2.313 164 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 164 L C -0.450 176.052 176.870 -0.612 0.000 1.010 164 L CA -0.815 53.732 54.840 -0.489 0.000 0.814 164 L CB 1.321 42.962 42.059 -0.697 0.000 1.304 164 L HN -0.021 nan 8.230 nan 0.000 0.441 165 N N 0.651 118.937 118.700 -0.690 0.000 2.362 165 N HA 0.594 5.334 4.740 -0.000 0.000 0.298 165 N C -1.284 173.772 175.510 -0.756 0.000 1.048 165 N CA -0.243 52.493 53.050 -0.523 0.000 0.858 165 N CB 1.858 40.182 38.487 -0.272 0.000 1.218 165 N HN 0.257 nan 8.380 nan 0.000 0.488 166 F N 0.139 120.071 119.950 -0.029 0.000 2.579 166 F HA 0.372 4.899 4.527 -0.000 0.000 0.324 166 F C 1.483 177.320 175.800 0.061 0.000 1.058 166 F CA -0.888 57.133 58.000 0.035 0.000 0.944 166 F CB 1.396 40.452 39.000 0.094 0.000 1.245 166 F HN 0.310 nan 8.300 nan 0.000 0.477 167 N N 0.448 119.325 118.700 0.294 0.000 2.331 167 N HA 0.073 4.813 4.740 -0.000 0.000 0.180 167 N C -0.809 174.754 175.510 0.089 0.000 1.019 167 N CA 0.749 53.920 53.050 0.201 0.000 0.881 167 N CB 0.268 38.911 38.487 0.259 0.000 0.972 167 N HN 0.335 nan 8.380 nan 0.000 0.435 168 L N -1.074 120.159 121.223 0.016 0.000 2.545 168 L HA 0.498 4.838 4.340 -0.000 0.000 0.258 168 L C -1.610 175.229 176.870 -0.052 0.000 0.942 168 L CA -0.417 54.333 54.840 -0.150 0.000 0.855 168 L CB 2.211 43.898 42.059 -0.621 0.000 1.374 168 L HN -0.304 nan 8.230 nan 0.000 0.411 169 S N 4.830 120.495 115.700 -0.059 0.000 2.532 169 S HA 0.810 5.280 4.470 -0.000 0.000 0.299 169 S C -0.934 173.560 174.600 -0.176 0.000 1.105 169 S CA -0.380 57.754 58.200 -0.110 0.000 1.018 169 S CB 1.313 64.505 63.200 -0.014 0.000 1.021 169 S HN 0.489 nan 8.310 nan 0.000 0.483 170 I N 3.011 123.428 120.570 -0.255 0.000 2.499 170 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 170 I C -0.786 175.181 176.117 -0.250 0.000 1.048 170 I CA -0.615 60.561 61.300 -0.206 0.000 1.062 170 I CB 1.741 39.646 38.000 -0.158 0.000 1.238 170 I HN 0.492 nan 8.210 nan 0.000 0.426 171 I N 5.227 125.680 120.570 -0.195 0.000 2.347 171 I HA 0.035 4.205 4.170 -0.000 0.000 0.294 171 I C 0.532 176.569 176.117 -0.133 0.000 1.090 171 I CA -0.019 61.171 61.300 -0.184 0.000 1.314 171 I CB 0.193 38.112 38.000 -0.134 0.000 1.423 171 I HN 0.526 nan 8.210 nan 0.000 0.503 172 N N 6.123 124.741 118.700 -0.136 0.000 2.819 172 N HA -0.002 4.738 4.740 -0.000 0.000 0.284 172 N C 0.502 175.972 175.510 -0.066 0.000 1.196 172 N CA 0.200 53.197 53.050 -0.089 0.000 1.114 172 N CB 0.135 38.571 38.487 -0.085 0.000 1.437 172 N HN 0.420 nan 8.380 nan 0.000 0.518 173 D N -0.342 120.025 120.400 -0.055 0.000 2.197 173 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 173 D C -0.369 175.914 176.300 -0.028 0.000 0.963 173 D CA 1.009 54.984 54.000 -0.041 0.000 0.864 173 D CB 0.250 41.028 40.800 -0.037 0.000 1.009 173 D HN 0.511 nan 8.370 nan 0.000 0.479 174 D N 0.233 120.620 120.400 -0.022 0.000 2.549 174 D HA 0.059 4.699 4.640 -0.000 0.000 0.251 174 D C 0.903 177.203 176.300 -0.001 0.000 1.153 174 D CA -0.605 53.389 54.000 -0.011 0.000 0.861 174 D CB 1.801 42.597 40.800 -0.006 0.000 1.207 174 D HN -0.213 nan 8.370 nan 0.000 0.543 175 L N 3.808 125.031 121.223 -0.000 0.000 1.997 175 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 175 L C 1.797 178.699 176.870 0.052 0.000 1.074 175 L CA 2.259 57.107 54.840 0.014 0.000 0.763 175 L CB -1.006 41.048 42.059 -0.008 0.000 0.890 175 L HN 0.548 nan 8.230 nan 0.000 0.434 176 T N 0.082 114.661 114.554 0.041 0.000 2.635 176 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 176 T C 1.931 176.686 174.700 0.092 0.000 1.040 176 T CA 2.133 64.276 62.100 0.071 0.000 1.156 176 T CB -0.428 68.464 68.868 0.040 0.000 0.863 176 T HN 0.363 nan 8.240 nan 0.000 0.430 177 L N 0.544 121.797 121.223 0.050 0.000 2.083 177 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 177 L C 2.903 179.791 176.870 0.030 0.000 1.083 177 L CA 1.154 56.015 54.840 0.034 0.000 0.752 177 L CB -1.113 40.953 42.059 0.012 0.000 0.899 177 L HN 0.288 nan 8.230 nan 0.000 0.433 178 T N -1.295 113.278 114.554 0.033 0.000 2.737 178 T HA -0.233 4.117 4.350 -0.000 0.000 0.265 178 T C 1.751 176.475 174.700 0.041 0.000 1.038 178 T CA 1.339 63.449 62.100 0.016 0.000 1.144 178 T CB -0.372 68.500 68.868 0.006 0.000 0.866 178 T HN 0.275 nan 8.240 nan 0.000 0.434 179 Y N 1.854 122.146 120.300 -0.013 0.000 2.224 179 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 179 Y C 2.711 178.629 175.900 0.029 0.000 1.146 179 Y CA 1.576 59.678 58.100 0.004 0.000 1.182 179 Y CB -0.398 38.063 38.460 0.003 0.000 0.983 179 Y HN 0.233 nan 8.280 nan 0.000 0.524 180 Q N -0.104 119.690 119.800 -0.010 0.000 2.050 180 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 180 Q C 2.098 178.049 176.000 -0.082 0.000 0.980 180 Q CA 2.173 57.945 55.803 -0.050 0.000 0.840 180 Q CB -0.181 28.577 28.738 0.034 0.000 0.898 180 Q HN 0.640 nan 8.270 nan 0.000 0.424 181 Q N 0.048 119.818 119.800 -0.050 0.000 2.079 181 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 181 Q C 2.202 178.178 176.000 -0.040 0.000 0.974 181 Q CA 1.275 57.062 55.803 -0.027 0.000 0.840 181 Q CB -0.163 28.559 28.738 -0.028 0.000 0.898 181 Q HN 0.339 nan 8.270 nan 0.000 0.430 182 L N 1.550 122.708 121.223 -0.108 0.000 1.994 182 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 182 L C 2.290 179.083 176.870 -0.129 0.000 1.071 182 L CA 1.965 56.736 54.840 -0.115 0.000 0.745 182 L CB -0.493 41.478 42.059 -0.148 0.000 0.892 182 L HN 0.057 nan 8.230 nan 0.000 0.431 183 K N -0.662 119.535 120.400 -0.338 0.000 2.032 183 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 183 K C 2.173 178.702 176.600 -0.118 0.000 1.048 183 K CA 1.847 57.956 56.287 -0.296 0.000 0.927 183 K CB -0.428 31.817 32.500 -0.426 0.000 0.712 183 K HN 0.546 nan 8.250 nan 0.000 0.441 184 N N -0.362 118.305 118.700 -0.055 0.000 2.120 184 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 184 N C 1.916 177.445 175.510 0.032 0.000 1.024 184 N CA 1.274 54.328 53.050 0.007 0.000 0.852 184 N CB -0.147 38.361 38.487 0.036 0.000 1.003 184 N HN 0.288 nan 8.380 nan 0.000 0.424 185 Y N 1.665 121.933 120.300 -0.052 0.000 2.181 185 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 185 Y C 2.280 178.165 175.900 -0.026 0.000 1.146 185 Y CA 1.434 59.517 58.100 -0.028 0.000 1.164 185 Y CB -0.238 38.211 38.460 -0.019 0.000 0.982 185 Y HN 0.053 nan 8.280 nan 0.000 0.515 186 L N -0.825 120.464 121.223 0.111 0.000 2.156 186 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 186 L C 2.302 179.118 176.870 -0.091 0.000 1.095 186 L CA 0.755 55.648 54.840 0.088 0.000 0.770 186 L CB -0.567 41.546 42.059 0.090 0.000 0.914 186 L HN 0.286 nan 8.230 nan 0.000 0.439 187 L N -0.057 121.044 121.223 -0.204 0.000 2.046 187 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 187 L C 2.254 179.016 176.870 -0.180 0.000 1.077 187 L CA 1.113 55.741 54.840 -0.352 0.000 0.747 187 L CB -0.545 41.275 42.059 -0.400 0.000 0.896 187 L HN 0.369 nan 8.230 nan 0.000 0.432 188 N N -0.778 117.880 118.700 -0.069 0.000 2.270 188 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 188 N C 1.976 177.394 175.510 -0.153 0.000 1.016 188 N CA 1.158 54.183 53.050 -0.042 0.000 0.870 188 N CB -0.073 38.351 38.487 -0.104 0.000 0.979 188 N HN 0.170 nan 8.380 nan 0.000 0.431 189 S N -0.635 114.909 115.700 -0.259 0.000 2.406 189 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 189 S C 1.069 175.436 174.600 -0.388 0.000 1.030 189 S CA 0.652 58.619 58.200 -0.389 0.000 0.958 189 S CB 0.083 62.955 63.200 -0.547 0.000 0.811 189 S HN 0.417 nan 8.310 nan 0.000 0.489 190 Y N -0.472 119.756 120.300 -0.120 0.000 2.784 190 Y HA 0.324 4.874 4.550 0.000 0.000 0.267 190 Y C 1.987 177.783 175.900 -0.172 0.000 1.117 190 Y CA -0.484 57.540 58.100 -0.127 0.000 1.231 190 Y CB -0.027 38.340 38.460 -0.154 0.000 1.441 190 Y HN 0.059 nan 8.280 nan 0.000 0.469 191 I N -0.064 120.423 120.570 -0.138 0.000 2.141 191 I HA -0.161 4.009 4.170 -0.000 0.000 0.236 191 I C 0.641 176.696 176.117 -0.103 0.000 1.071 191 I CA 1.170 62.304 61.300 -0.277 0.000 1.345 191 I CB -1.561 36.072 38.000 -0.613 0.000 1.066 191 I HN 0.182 nan 8.210 nan 0.000 0.406 192 H N 2.816 121.850 119.070 -0.061 0.000 3.115 192 H HA 0.143 4.699 4.556 0.000 0.000 0.324 192 H C 0.752 176.076 175.328 -0.007 0.000 1.007 192 H CA 0.147 56.180 56.048 -0.025 0.000 1.385 192 H CB -0.017 29.723 29.762 -0.037 0.000 1.351 192 H HN 0.090 nan 8.280 nan 0.000 0.592 193 L N 0.000 121.318 121.223 0.159 0.000 2.949 193 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 193 L CA 0.000 54.890 54.840 0.084 0.000 0.813 193 L CB 0.000 42.089 42.059 0.049 0.000 0.961 193 L HN 0.000 nan 8.230 nan 0.000 0.502