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 2ia1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLEKQIESYY QEIAQLIIDM IPEEWAEVRF YAQEDHDGWK IFFFHYLSAS DATA SEQUENCE SDEWTKDIDI RDVIKVPQDE FMEKYNELSF CISDFRKDYA EAFGEPWMSF DATA SEQUENCE QMTFYASGKF NIDFYYDKNP FDTFLTRLAW QYEHFGTIPX DSFYKETLNE DATA SEQUENCE YLEEKAQGKR YPFLEPLXXX XXXXXHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.653 174.600 0.089 0.000 1.055 0 S CA 0.000 58.237 58.200 0.062 0.000 1.107 0 S CB 0.000 63.240 63.200 0.067 0.000 0.593 1 L N 1.065 122.357 121.223 0.114 0.000 2.046 1 L HA -0.031 4.312 4.340 0.004 0.000 0.208 1 L C 2.855 179.847 176.870 0.202 0.000 1.077 1 L CA 2.077 57.024 54.840 0.178 0.000 0.747 1 L CB -0.530 41.673 42.059 0.241 0.000 0.896 1 L HN 0.983 nan 8.230 nan 0.000 0.432 2 E N 0.780 121.080 120.200 0.166 0.000 2.085 2 E HA -0.268 4.085 4.350 0.004 0.000 0.194 2 E C 2.140 178.845 176.600 0.176 0.000 0.994 2 E CA 1.443 57.946 56.400 0.173 0.000 0.801 2 E CB 0.107 29.886 29.700 0.131 0.000 0.743 2 E HN 0.398 nan 8.360 nan 0.000 0.453 3 K N -0.175 120.305 120.400 0.132 0.000 2.097 3 K HA -0.139 4.184 4.320 0.004 0.000 0.205 3 K C 2.414 179.069 176.600 0.092 0.000 1.050 3 K CA 1.172 57.523 56.287 0.107 0.000 0.938 3 K CB 0.009 32.550 32.500 0.069 0.000 0.718 3 K HN 0.152 nan 8.250 nan 0.000 0.442 4 Q N 0.705 120.569 119.800 0.106 0.000 2.030 4 Q HA -0.180 4.163 4.340 0.004 0.000 0.204 4 Q C 2.298 178.411 176.000 0.187 0.000 0.986 4 Q CA 1.333 57.194 55.803 0.096 0.000 0.843 4 Q CB -0.407 28.422 28.738 0.152 0.000 0.904 4 Q HN 0.305 nan 8.270 nan 0.000 0.420 5 I N 1.690 122.447 120.570 0.311 0.000 2.226 5 I HA -0.264 3.908 4.170 0.004 0.000 0.245 5 I C 2.132 178.406 176.117 0.261 0.000 1.100 5 I CA 1.339 62.883 61.300 0.407 0.000 1.374 5 I CB -0.096 38.179 38.000 0.458 0.000 1.057 5 I HN 0.182 nan 8.210 nan 0.000 0.413 6 E N -0.349 119.995 120.200 0.239 0.000 2.110 6 E HA -0.248 4.105 4.350 0.004 0.000 0.193 6 E C 2.257 178.870 176.600 0.022 0.000 0.988 6 E CA 1.443 57.954 56.400 0.185 0.000 0.804 6 E CB -0.798 29.068 29.700 0.277 0.000 0.745 6 E HN 0.503 nan 8.360 nan 0.000 0.458 7 S N 0.198 115.872 115.700 -0.044 0.000 2.370 7 S HA -0.201 4.272 4.470 0.004 0.000 0.226 7 S C 1.952 176.369 174.600 -0.304 0.000 1.033 7 S CA 1.047 59.129 58.200 -0.197 0.000 1.011 7 S CB -0.344 62.706 63.200 -0.248 0.000 0.852 7 S HN 0.265 nan 8.310 nan 0.000 0.457 8 Y N 0.542 120.681 120.300 -0.269 0.000 2.128 8 Y HA -0.155 4.398 4.550 0.005 0.000 0.284 8 Y C 2.342 177.980 175.900 -0.437 0.000 1.154 8 Y CA 1.784 59.612 58.100 -0.453 0.000 1.149 8 Y CB -1.214 36.691 38.460 -0.927 0.000 0.976 8 Y HN 0.588 nan 8.280 nan 0.000 0.505 9 Y N 0.925 121.044 120.300 -0.303 0.000 2.165 9 Y HA -0.313 4.239 4.550 0.004 0.000 0.286 9 Y C 2.103 177.720 175.900 -0.472 0.000 1.155 9 Y CA 1.928 59.787 58.100 -0.402 0.000 1.164 9 Y CB -0.866 37.221 38.460 -0.622 0.000 0.978 9 Y HN 0.197 nan 8.280 nan 0.000 0.513 10 Q N 0.111 119.313 119.800 -0.997 0.000 2.084 10 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 10 Q C 2.342 177.926 176.000 -0.693 0.000 0.978 10 Q CA 1.876 57.056 55.803 -1.038 0.000 0.844 10 Q CB -0.242 28.146 28.738 -0.585 0.000 0.898 10 Q HN 0.714 nan 8.270 nan 0.000 0.426 11 E N 0.669 120.585 120.200 -0.473 0.000 2.072 11 E HA -0.182 4.170 4.350 0.004 0.000 0.191 11 E C 1.880 178.270 176.600 -0.350 0.000 0.985 11 E CA 0.815 57.011 56.400 -0.339 0.000 0.801 11 E CB 0.015 29.572 29.700 -0.238 0.000 0.750 11 E HN 0.319 nan 8.360 nan 0.000 0.452 12 I N 0.830 121.181 120.570 -0.365 0.000 2.202 12 I HA -0.238 3.935 4.170 0.004 0.000 0.242 12 I C 2.580 178.385 176.117 -0.521 0.000 1.091 12 I CA 0.986 62.069 61.300 -0.362 0.000 1.368 12 I CB -0.329 37.539 38.000 -0.220 0.000 1.058 12 I HN 0.178 nan 8.210 nan 0.000 0.410 13 A N 0.143 122.531 122.820 -0.719 0.000 1.908 13 A HA -0.309 4.014 4.320 0.004 0.000 0.218 13 A C 2.235 179.415 177.584 -0.672 0.000 1.181 13 A CA 2.086 53.533 52.037 -0.983 0.000 0.627 13 A CB -0.673 17.281 19.000 -1.744 0.000 0.818 13 A HN 0.425 nan 8.150 nan 0.000 0.445 14 Q N -0.136 119.335 119.800 -0.549 0.000 2.124 14 Q HA -0.054 4.288 4.340 0.004 0.000 0.202 14 Q C 1.826 177.645 176.000 -0.302 0.000 0.977 14 Q CA 1.621 57.209 55.803 -0.359 0.000 0.850 14 Q CB -0.489 28.073 28.738 -0.293 0.000 0.901 14 Q HN 0.667 nan 8.270 nan 0.000 0.429 15 L N -0.537 120.494 121.223 -0.320 0.000 2.056 15 L HA -0.137 4.205 4.340 0.004 0.000 0.207 15 L C 2.265 178.932 176.870 -0.339 0.000 1.078 15 L CA 0.919 55.594 54.840 -0.274 0.000 0.749 15 L CB -0.366 41.545 42.059 -0.247 0.000 0.901 15 L HN 0.284 nan 8.230 nan 0.000 0.433 16 I N -0.219 120.064 120.570 -0.478 0.000 2.179 16 I HA -0.326 3.847 4.170 0.004 0.000 0.242 16 I C 2.426 178.196 176.117 -0.577 0.000 1.088 16 I CA 1.519 62.389 61.300 -0.718 0.000 1.357 16 I CB -0.214 37.243 38.000 -0.905 0.000 1.051 16 I HN 0.162 nan 8.210 nan 0.000 0.409 17 I N 0.798 121.109 120.570 -0.431 0.000 2.194 17 I HA -0.340 3.833 4.170 0.004 0.000 0.246 17 I C 1.970 177.990 176.117 -0.161 0.000 1.093 17 I CA 1.422 62.550 61.300 -0.286 0.000 1.355 17 I CB -0.478 37.450 38.000 -0.120 0.000 1.046 17 I HN 0.262 nan 8.210 nan 0.000 0.413 18 D N 0.291 120.593 120.400 -0.163 0.000 2.178 18 D HA -0.164 4.478 4.640 0.004 0.000 0.201 18 D C 2.219 178.475 176.300 -0.073 0.000 0.980 18 D CA 1.343 55.285 54.000 -0.098 0.000 0.842 18 D CB -0.097 40.636 40.800 -0.112 0.000 0.948 18 D HN 0.369 nan 8.370 nan 0.000 0.472 19 M N -0.161 119.365 119.600 -0.124 0.000 2.388 19 M HA 0.068 4.550 4.480 0.004 0.000 0.265 19 M C 0.597 176.996 176.300 0.165 0.000 1.088 19 M CA 0.269 55.556 55.300 -0.022 0.000 1.134 19 M CB 0.479 32.997 32.600 -0.136 0.000 1.384 19 M HN -0.160 nan 8.290 nan 0.000 0.447 20 I N 2.960 123.518 120.570 -0.021 0.000 2.533 20 I HA 0.011 4.184 4.170 0.004 0.000 0.284 20 I C -1.323 174.782 176.117 -0.020 0.000 1.109 20 I CA -1.094 60.124 61.300 -0.137 0.000 1.412 20 I CB 0.567 38.265 38.000 -0.503 0.000 1.396 20 I HN 0.004 nan 8.210 nan 0.000 0.543 21 P HA 0.049 nan 4.420 nan 0.000 0.257 21 P C -0.432 176.923 177.300 0.092 0.000 1.281 21 P CA 0.442 63.600 63.100 0.097 0.000 0.826 21 P CB 0.190 31.972 31.700 0.136 0.000 1.237 22 E N -1.241 119.010 120.200 0.085 0.000 2.454 22 E HA 0.342 4.694 4.350 0.004 0.000 0.279 22 E C -1.220 175.462 176.600 0.137 0.000 1.029 22 E CA -1.075 55.393 56.400 0.113 0.000 0.831 22 E CB 0.580 30.374 29.700 0.157 0.000 1.405 22 E HN -0.163 nan 8.360 nan 0.000 0.463 23 E N 1.434 121.690 120.200 0.093 0.000 2.366 23 E HA 0.079 4.432 4.350 0.004 0.000 0.266 23 E C -0.752 175.902 176.600 0.091 0.000 1.015 23 E CA -0.037 56.372 56.400 0.015 0.000 0.906 23 E CB 0.452 30.125 29.700 -0.045 0.000 0.979 23 E HN 0.351 nan 8.360 nan 0.000 0.443 24 W N 1.182 122.494 121.300 0.019 0.000 2.719 24 W HA 0.653 5.316 4.660 0.005 0.000 0.352 24 W C -0.519 176.020 176.519 0.033 0.000 1.085 24 W CA -1.087 56.286 57.345 0.048 0.000 1.187 24 W CB 0.719 30.181 29.460 0.002 0.000 1.417 24 W HN 0.456 nan 8.180 nan 0.000 0.557 25 A N 0.191 123.148 122.820 0.228 0.000 2.055 25 A HA 0.197 4.520 4.320 0.004 0.000 0.205 25 A C 0.214 178.005 177.584 0.345 0.000 1.235 25 A CA 0.686 52.790 52.037 0.112 0.000 0.822 25 A CB 0.229 19.249 19.000 0.034 0.000 0.903 25 A HN 0.696 nan 8.150 nan 0.000 0.473 26 E N -1.009 119.431 120.200 0.401 0.000 2.375 26 E HA 0.525 4.878 4.350 0.004 0.000 0.280 26 E C -2.158 174.467 176.600 0.042 0.000 0.972 26 E CA -0.468 56.059 56.400 0.212 0.000 0.782 26 E CB 2.236 32.032 29.700 0.160 0.000 1.229 26 E HN -0.002 nan 8.360 nan 0.000 0.439 27 V N 3.213 122.941 119.914 -0.309 0.000 2.735 27 V HA 0.607 4.730 4.120 0.004 0.000 0.310 27 V C -0.642 175.406 176.094 -0.078 0.000 1.061 27 V CA -0.750 61.339 62.300 -0.352 0.000 0.913 27 V CB 1.997 32.980 31.823 -1.399 0.000 1.005 27 V HN 0.611 nan 8.190 nan 0.000 0.428 28 R N 3.257 123.976 120.500 0.364 0.000 2.513 28 R HA 0.609 4.951 4.340 0.004 0.000 0.301 28 R C -1.698 174.882 176.300 0.467 0.000 0.968 28 R CA -0.505 55.843 56.100 0.413 0.000 0.872 28 R CB 2.493 33.105 30.300 0.519 0.000 1.177 28 R HN 0.585 nan 8.270 nan 0.000 0.444 29 F N 3.191 123.269 119.950 0.213 0.000 2.540 29 F HA 0.400 4.930 4.527 0.004 0.000 0.317 29 F C -1.543 174.228 175.800 -0.049 0.000 1.104 29 F CA -1.526 56.544 58.000 0.117 0.000 0.913 29 F CB 1.298 40.401 39.000 0.172 0.000 1.170 29 F HN 0.465 nan 8.300 nan 0.000 0.450 30 Y N 4.758 124.429 120.300 -1.047 0.000 2.376 30 Y HA 0.788 5.341 4.550 0.004 0.000 0.340 30 Y C -1.419 173.522 175.900 -1.599 0.000 0.965 30 Y CA -0.775 56.589 58.100 -1.227 0.000 1.078 30 Y CB 1.385 38.970 38.460 -1.458 0.000 1.193 30 Y HN 0.875 nan 8.280 nan 0.000 0.452 31 A N 6.077 127.602 122.820 -2.159 0.000 2.449 31 A HA 0.683 5.006 4.320 0.004 0.000 0.302 31 A C -1.683 175.118 177.584 -1.304 0.000 1.048 31 A CA -0.736 50.319 52.037 -1.636 0.000 0.708 31 A CB 1.928 19.861 19.000 -1.778 0.000 1.274 31 A HN 0.738 nan 8.150 nan 0.000 0.410 32 Q N 1.183 120.621 119.800 -0.604 0.000 2.284 32 Q HA 0.563 4.905 4.340 0.004 0.000 0.269 32 Q C -1.743 174.260 176.000 0.006 0.000 1.026 32 Q CA -0.286 55.368 55.803 -0.247 0.000 0.831 32 Q CB 1.964 30.604 28.738 -0.163 0.000 1.322 32 Q HN 0.842 nan 8.270 nan 0.000 0.419 33 E N 3.122 123.384 120.200 0.104 0.000 2.304 33 E HA 0.229 4.581 4.350 0.004 0.000 0.277 33 E C -1.556 175.012 176.600 -0.053 0.000 0.898 33 E CA -0.522 55.892 56.400 0.024 0.000 0.764 33 E CB 1.298 30.976 29.700 -0.037 0.000 1.216 33 E HN 0.775 nan 8.360 nan 0.000 0.419 34 D N 1.782 122.170 120.400 -0.020 0.000 2.564 34 D HA 0.149 4.791 4.640 0.004 0.000 0.273 34 D C 0.871 177.099 176.300 -0.120 0.000 1.192 34 D CA -0.085 53.823 54.000 -0.153 0.000 1.080 34 D CB 0.337 41.084 40.800 -0.088 0.000 1.160 34 D HN 0.511 nan 8.370 nan 0.000 0.607 35 H N -0.822 118.252 119.070 0.005 0.000 2.491 35 H HA 0.001 4.559 4.556 0.003 0.000 0.290 35 H C 0.262 175.596 175.328 0.009 0.000 1.050 35 H CA 1.055 57.095 56.048 -0.013 0.000 1.309 35 H CB 0.008 29.765 29.762 -0.008 0.000 1.392 35 H HN 0.438 nan 8.280 nan 0.000 0.554 36 D N -0.765 119.714 120.400 0.132 0.000 2.339 36 D HA 0.131 4.773 4.640 0.004 0.000 0.217 36 D C 1.577 177.954 176.300 0.128 0.000 1.050 36 D CA 0.721 54.791 54.000 0.117 0.000 0.856 36 D CB 0.507 41.371 40.800 0.107 0.000 0.922 36 D HN 0.527 nan 8.370 nan 0.000 0.518 37 G N 0.678 109.546 108.800 0.115 0.000 2.175 37 G HA2 -0.273 3.690 3.960 0.004 0.000 0.244 37 G HA3 -0.273 3.690 3.960 0.004 0.000 0.244 37 G C -0.004 174.994 174.900 0.163 0.000 0.982 37 G CA -0.140 45.023 45.100 0.104 0.000 0.641 37 G HN 0.302 nan 8.290 nan 0.000 0.527 38 W N 1.954 123.268 121.300 0.023 0.000 2.238 38 W HA 0.631 5.294 4.660 0.005 0.000 0.321 38 W C 0.496 177.046 176.519 0.052 0.000 1.293 38 W CA 0.300 57.672 57.345 0.045 0.000 1.204 38 W CB 0.604 30.087 29.460 0.038 0.000 1.167 38 W HN 0.163 nan 8.180 nan 0.000 0.553 39 K N 6.415 126.531 120.400 -0.475 0.000 2.422 39 K HA 0.603 4.925 4.320 0.004 0.000 0.251 39 K C -1.628 174.683 176.600 -0.481 0.000 0.933 39 K CA -0.633 55.484 56.287 -0.284 0.000 0.798 39 K CB 1.188 33.625 32.500 -0.105 0.000 1.238 39 K HN 0.550 nan 8.250 nan 0.000 0.428 40 I N 5.041 125.517 120.570 -0.157 0.000 2.533 40 I HA 0.507 4.680 4.170 0.004 0.000 0.290 40 I C -1.156 175.007 176.117 0.077 0.000 1.056 40 I CA -0.972 60.309 61.300 -0.033 0.000 1.057 40 I CB 1.539 39.629 38.000 0.150 0.000 1.240 40 I HN 0.637 nan 8.210 nan 0.000 0.423 41 F N 5.742 125.622 119.950 -0.117 0.000 2.628 41 F HA 0.841 5.370 4.527 0.003 0.000 0.309 41 F C -1.731 174.026 175.800 -0.070 0.000 1.108 41 F CA -1.047 56.766 58.000 -0.312 0.000 0.971 41 F CB 1.570 40.422 39.000 -0.247 0.000 1.279 41 F HN 0.311 nan 8.300 nan 0.000 0.441 42 F N 1.247 121.229 119.950 0.053 0.000 2.719 42 F HA 0.826 5.355 4.527 0.004 0.000 0.309 42 F C -2.025 173.914 175.800 0.231 0.000 1.138 42 F CA -2.205 55.783 58.000 -0.021 0.000 0.943 42 F CB 1.121 39.984 39.000 -0.228 0.000 1.304 42 F HN 0.721 nan 8.300 nan 0.000 0.445 43 F N -0.585 119.621 119.950 0.428 0.000 2.603 43 F HA 0.897 5.426 4.527 0.004 0.000 0.317 43 F C -1.461 174.501 175.800 0.270 0.000 1.066 43 F CA -1.111 57.128 58.000 0.399 0.000 0.941 43 F CB 1.677 40.896 39.000 0.364 0.000 1.291 43 F HN 0.601 nan 8.300 nan 0.000 0.472 44 H N 0.181 119.533 119.070 0.471 0.000 2.747 44 H HA 0.587 5.145 4.556 0.004 0.000 0.371 44 H C -1.424 174.376 175.328 0.786 0.000 1.161 44 H CA -0.945 55.401 56.048 0.496 0.000 1.167 44 H CB 1.879 31.931 29.762 0.483 0.000 1.732 44 H HN 0.761 nan 8.280 nan 0.000 0.544 45 Y N 0.031 120.707 120.300 0.626 0.000 2.553 45 Y HA 0.554 5.107 4.550 0.004 0.000 0.347 45 Y C -1.662 174.194 175.900 -0.072 0.000 1.019 45 Y CA -1.611 56.665 58.100 0.294 0.000 1.032 45 Y CB 1.035 39.597 38.460 0.171 0.000 1.284 45 Y HN 0.502 nan 8.280 nan 0.000 0.466 46 L N 3.466 124.406 121.223 -0.472 0.000 2.260 46 L HA 0.478 4.820 4.340 0.004 0.000 0.289 46 L C 0.167 176.950 176.870 -0.144 0.000 1.057 46 L CA 0.019 54.343 54.840 -0.860 0.000 0.811 46 L CB 0.909 42.181 42.059 -1.312 0.000 1.184 46 L HN 0.808 nan 8.230 nan 0.000 0.429 47 S N 4.049 119.669 115.700 -0.132 0.000 2.531 47 S HA 0.405 4.877 4.470 0.004 0.000 0.279 47 S C 1.421 176.039 174.600 0.032 0.000 1.305 47 S CA 0.009 58.277 58.200 0.112 0.000 1.058 47 S CB 1.006 64.243 63.200 0.062 0.000 0.899 47 S HN 0.933 nan 8.310 nan 0.000 0.493 48 A N 4.528 127.391 122.820 0.071 0.000 1.933 48 A HA -0.038 4.285 4.320 0.004 0.000 0.218 48 A C 2.431 180.015 177.584 0.001 0.000 1.175 48 A CA 1.928 53.968 52.037 0.006 0.000 0.628 48 A CB -1.262 17.724 19.000 -0.023 0.000 0.814 48 A HN 1.228 nan 8.150 nan 0.000 0.444 49 S N -0.038 115.674 115.700 0.021 0.000 2.395 49 S HA -0.111 4.361 4.470 0.004 0.000 0.225 49 S C 2.013 176.615 174.600 0.003 0.000 1.027 49 S CA 1.542 59.750 58.200 0.013 0.000 0.965 49 S CB -0.644 62.571 63.200 0.025 0.000 0.812 49 S HN 0.895 nan 8.310 nan 0.000 0.482 50 S N 0.594 116.293 115.700 -0.001 0.000 2.492 50 S HA 0.130 4.602 4.470 0.004 0.000 0.218 50 S C 0.537 175.116 174.600 -0.034 0.000 1.016 50 S CA 0.676 58.867 58.200 -0.014 0.000 0.916 50 S CB -0.510 62.681 63.200 -0.015 0.000 0.791 50 S HN 0.417 nan 8.310 nan 0.000 0.513 51 D N 1.213 121.579 120.400 -0.056 0.000 2.772 51 D HA -0.158 4.485 4.640 0.004 0.000 0.233 51 D C -0.691 175.539 176.300 -0.117 0.000 1.143 51 D CA 0.898 54.846 54.000 -0.088 0.000 0.700 51 D CB -1.585 39.190 40.800 -0.041 0.000 1.076 51 D HN 0.780 nan 8.370 nan 0.000 0.430 52 E N -0.651 119.458 120.200 -0.150 0.000 2.238 52 E HA 0.466 4.818 4.350 0.004 0.000 0.267 52 E C -0.395 176.055 176.600 -0.249 0.000 0.887 52 E CA -0.954 55.367 56.400 -0.132 0.000 0.769 52 E CB 0.758 30.416 29.700 -0.070 0.000 1.187 52 E HN 0.151 nan 8.360 nan 0.000 0.416 53 W N 1.402 122.577 121.300 -0.209 0.000 2.238 53 W HA 0.224 4.887 4.660 0.004 0.000 0.321 53 W C 0.032 176.388 176.519 -0.271 0.000 1.293 53 W CA 0.190 57.368 57.345 -0.278 0.000 1.204 53 W CB 1.123 30.278 29.460 -0.508 0.000 1.167 53 W HN 0.221 nan 8.180 nan 0.000 0.553 54 T N 3.739 118.207 114.554 -0.144 0.000 2.886 54 T HA 0.317 4.669 4.350 0.004 0.000 0.292 54 T C -0.474 174.086 174.700 -0.234 0.000 1.012 54 T CA -1.135 60.778 62.100 -0.311 0.000 0.982 54 T CB 1.250 69.653 68.868 -0.774 0.000 1.018 54 T HN 0.144 nan 8.240 nan 0.000 0.451 55 K N 2.009 122.282 120.400 -0.213 0.000 2.185 55 K HA 0.194 4.516 4.320 0.004 0.000 0.271 55 K C 0.908 177.321 176.600 -0.312 0.000 1.013 55 K CA -0.708 55.314 56.287 -0.441 0.000 0.943 55 K CB 0.854 33.117 32.500 -0.395 0.000 0.998 55 K HN 0.658 nan 8.250 nan 0.000 0.468 56 D N 2.867 122.943 120.400 -0.540 0.000 2.133 56 D HA -0.265 4.377 4.640 0.004 0.000 0.192 56 D C 1.506 177.697 176.300 -0.183 0.000 1.001 56 D CA 1.789 55.445 54.000 -0.572 0.000 0.844 56 D CB -0.633 39.424 40.800 -1.238 0.000 0.944 56 D HN 0.705 nan 8.370 nan 0.000 0.447 57 I N -2.382 118.061 120.570 -0.212 0.000 2.700 57 I HA -0.084 4.088 4.170 0.004 0.000 0.261 57 I C 0.730 176.769 176.117 -0.130 0.000 1.219 57 I CA 1.365 62.581 61.300 -0.140 0.000 1.463 57 I CB -0.305 37.617 38.000 -0.130 0.000 1.092 57 I HN -0.267 nan 8.210 nan 0.000 0.452 58 D N 1.287 121.621 120.400 -0.110 0.000 2.350 58 D HA 0.169 4.812 4.640 0.004 0.000 0.213 58 D C 2.202 178.471 176.300 -0.051 0.000 1.031 58 D CA 0.544 54.499 54.000 -0.075 0.000 0.861 58 D CB 0.253 41.017 40.800 -0.060 0.000 0.926 58 D HN 0.460 nan 8.370 nan 0.000 0.520 59 I N 0.847 121.398 120.570 -0.032 0.000 2.286 59 I HA -0.217 3.955 4.170 0.004 0.000 0.248 59 I C 2.591 178.617 176.117 -0.153 0.000 1.115 59 I CA 0.631 61.936 61.300 0.009 0.000 1.392 59 I CB -0.121 37.975 38.000 0.159 0.000 1.065 59 I HN -0.061 nan 8.210 nan 0.000 0.418 60 R N 1.318 121.629 120.500 -0.316 0.000 2.140 60 R HA -0.263 4.079 4.340 0.004 0.000 0.250 60 R C 1.465 177.668 176.300 -0.161 0.000 1.150 60 R CA 2.311 58.221 56.100 -0.317 0.000 0.966 60 R CB -0.523 29.593 30.300 -0.306 0.000 0.869 60 R HN 0.375 nan 8.270 nan 0.000 0.445 61 D N -0.051 120.284 120.400 -0.108 0.000 2.264 61 D HA -0.090 4.553 4.640 0.004 0.000 0.208 61 D C 1.539 177.817 176.300 -0.037 0.000 0.966 61 D CA 1.427 55.389 54.000 -0.063 0.000 0.864 61 D CB 0.292 41.064 40.800 -0.047 0.000 0.933 61 D HN 0.385 nan 8.370 nan 0.000 0.499 62 V N -1.872 118.027 119.914 -0.025 0.000 3.346 62 V HA 0.278 4.400 4.120 0.004 0.000 0.309 62 V C 0.564 176.665 176.094 0.011 0.000 1.457 62 V CA -0.654 61.650 62.300 0.006 0.000 1.069 62 V CB -0.016 31.829 31.823 0.037 0.000 0.944 62 V HN -0.207 nan 8.190 nan 0.000 0.449 63 I N 2.364 122.923 120.570 -0.018 0.000 2.710 63 I HA 0.242 4.414 4.170 0.004 0.000 0.286 63 I C 1.379 177.506 176.117 0.015 0.000 1.181 63 I CA 0.520 61.818 61.300 -0.003 0.000 1.430 63 I CB 0.907 38.866 38.000 -0.068 0.000 1.367 63 I HN 0.113 nan 8.210 nan 0.000 0.577 64 K N 5.451 125.876 120.400 0.042 0.000 2.214 64 K HA 0.149 4.471 4.320 0.004 0.000 0.201 64 K C 0.289 176.914 176.600 0.042 0.000 1.049 64 K CA 0.610 56.920 56.287 0.038 0.000 0.978 64 K CB -0.345 32.182 32.500 0.044 0.000 0.842 64 K HN 0.565 nan 8.250 nan 0.000 0.474 65 V N 1.378 121.330 119.914 0.062 0.000 3.185 65 V HA 0.203 4.326 4.120 0.004 0.000 0.305 65 V C -2.544 173.588 176.094 0.062 0.000 1.090 65 V CA -2.020 60.320 62.300 0.068 0.000 1.107 65 V CB -0.008 31.872 31.823 0.094 0.000 1.061 65 V HN -0.035 nan 8.190 nan 0.000 0.480 66 P HA 0.115 nan 4.420 nan 0.000 0.266 66 P C 0.502 177.844 177.300 0.071 0.000 1.195 66 P CA 0.042 63.171 63.100 0.048 0.000 0.768 66 P CB 0.350 32.076 31.700 0.043 0.000 0.838 67 Q N 1.445 121.272 119.800 0.046 0.000 2.234 67 Q HA -0.175 4.167 4.340 0.004 0.000 0.206 67 Q C 1.084 177.155 176.000 0.117 0.000 0.980 67 Q CA 1.552 57.388 55.803 0.055 0.000 0.869 67 Q CB -0.413 28.320 28.738 -0.009 0.000 0.912 67 Q HN 0.546 nan 8.270 nan 0.000 0.436 68 D N 0.843 121.294 120.400 0.085 0.000 2.178 68 D HA -0.131 4.512 4.640 0.004 0.000 0.201 68 D C 1.676 178.045 176.300 0.116 0.000 0.980 68 D CA 0.763 54.817 54.000 0.090 0.000 0.842 68 D CB 0.113 40.947 40.800 0.057 0.000 0.948 68 D HN 0.421 nan 8.370 nan 0.000 0.472 69 E N -0.215 120.056 120.200 0.118 0.000 2.077 69 E HA -0.163 4.190 4.350 0.004 0.000 0.193 69 E C 1.958 178.656 176.600 0.163 0.000 0.989 69 E CA 0.471 56.941 56.400 0.115 0.000 0.800 69 E CB -0.191 29.568 29.700 0.098 0.000 0.746 69 E HN 0.280 nan 8.360 nan 0.000 0.452 70 F N 1.102 121.089 119.950 0.063 0.000 2.113 70 F HA -0.206 4.324 4.527 0.004 0.000 0.297 70 F C 2.226 178.107 175.800 0.135 0.000 1.103 70 F CA 1.101 59.158 58.000 0.096 0.000 1.248 70 F CB 0.073 39.121 39.000 0.080 0.000 0.999 70 F HN -0.059 nan 8.300 nan 0.000 0.475 71 M N 0.339 120.165 119.600 0.377 0.000 2.159 71 M HA -0.204 4.278 4.480 0.004 0.000 0.263 71 M C 2.125 178.549 176.300 0.206 0.000 1.063 71 M CA 1.493 56.956 55.300 0.271 0.000 1.110 71 M CB -1.555 31.143 32.600 0.163 0.000 1.374 71 M HN 0.350 nan 8.290 nan 0.000 0.411 72 E N 0.545 120.827 120.200 0.137 0.000 2.038 72 E HA -0.222 4.130 4.350 0.004 0.000 0.195 72 E C 1.917 178.561 176.600 0.073 0.000 1.000 72 E CA 1.312 57.768 56.400 0.093 0.000 0.803 72 E CB 0.214 29.949 29.700 0.059 0.000 0.750 72 E HN 0.240 nan 8.360 nan 0.000 0.448 73 K N -0.006 120.404 120.400 0.017 0.000 2.057 73 K HA -0.195 4.128 4.320 0.004 0.000 0.207 73 K C 2.077 178.674 176.600 -0.005 0.000 1.049 73 K CA 1.302 57.559 56.287 -0.050 0.000 0.931 73 K CB -0.799 31.602 32.500 -0.164 0.000 0.714 73 K HN 0.363 nan 8.250 nan 0.000 0.440 74 Y N 2.801 123.045 120.300 -0.092 0.000 2.128 74 Y HA -0.259 4.294 4.550 0.004 0.000 0.284 74 Y C 1.870 177.872 175.900 0.171 0.000 1.154 74 Y CA 1.706 59.854 58.100 0.081 0.000 1.149 74 Y CB -0.155 38.386 38.460 0.134 0.000 0.976 74 Y HN 0.138 nan 8.280 nan 0.000 0.505 75 N N 0.530 119.443 118.700 0.355 0.000 2.166 75 N HA -0.171 4.572 4.740 0.004 0.000 0.186 75 N C 1.636 177.223 175.510 0.128 0.000 1.019 75 N CA 1.763 54.965 53.050 0.254 0.000 0.856 75 N CB -0.402 38.215 38.487 0.217 0.000 0.993 75 N HN 0.586 nan 8.380 nan 0.000 0.426 76 E N 0.262 120.511 120.200 0.083 0.000 2.150 76 E HA -0.132 4.220 4.350 0.004 0.000 0.193 76 E C 1.804 178.425 176.600 0.034 0.000 0.985 76 E CA 0.404 56.847 56.400 0.072 0.000 0.814 76 E CB -0.037 29.677 29.700 0.023 0.000 0.752 76 E HN 0.137 nan 8.360 nan 0.000 0.466 77 L N 0.495 121.674 121.223 -0.073 0.000 2.072 77 L HA -0.093 4.249 4.340 0.004 0.000 0.205 77 L C 2.321 178.990 176.870 -0.335 0.000 1.079 77 L CA 1.692 56.415 54.840 -0.194 0.000 0.752 77 L CB -0.654 41.277 42.059 -0.213 0.000 0.906 77 L HN -0.075 nan 8.230 nan 0.000 0.436 78 S N -1.131 114.317 115.700 -0.421 0.000 2.370 78 S HA -0.254 4.219 4.470 0.004 0.000 0.226 78 S C 2.041 176.540 174.600 -0.167 0.000 1.033 78 S CA 1.613 59.510 58.200 -0.504 0.000 1.011 78 S CB -0.685 62.394 63.200 -0.201 0.000 0.852 78 S HN 0.568 nan 8.310 nan 0.000 0.457 79 F N 1.594 121.481 119.950 -0.106 0.000 2.146 79 F HA -0.077 4.452 4.527 0.003 0.000 0.298 79 F C 2.467 178.273 175.800 0.010 0.000 1.096 79 F CA 1.186 59.169 58.000 -0.027 0.000 1.275 79 F CB -1.025 37.974 39.000 -0.001 0.000 1.008 79 F HN 0.295 nan 8.300 nan 0.000 0.480 80 C N 1.650 120.886 119.300 -0.107 0.000 2.393 80 C HA -0.224 4.238 4.460 0.004 0.000 0.276 80 C C 2.835 177.801 174.990 -0.040 0.000 1.215 80 C CA 1.559 60.520 59.018 -0.095 0.000 1.743 80 C CB -1.574 26.175 27.740 0.015 0.000 2.044 80 C HN 0.681 nan 8.230 nan 0.000 0.464 81 I N -0.517 120.070 120.570 0.028 0.000 2.614 81 I HA -0.079 4.094 4.170 0.004 0.000 0.258 81 I C 2.164 178.397 176.117 0.193 0.000 1.189 81 I CA 1.692 63.167 61.300 0.292 0.000 1.462 81 I CB -0.590 37.566 38.000 0.260 0.000 1.092 81 I HN 0.125 nan 8.210 nan 0.000 0.442 82 S N 0.945 116.589 115.700 -0.093 0.000 2.377 82 S HA -0.156 4.317 4.470 0.004 0.000 0.223 82 S C 1.584 176.039 174.600 -0.241 0.000 1.030 82 S CA 1.548 59.644 58.200 -0.174 0.000 0.970 82 S CB -0.341 62.756 63.200 -0.173 0.000 0.830 82 S HN 0.590 nan 8.310 nan 0.000 0.473 83 D N 0.824 120.971 120.400 -0.422 0.000 2.117 83 D HA -0.106 4.537 4.640 0.004 0.000 0.197 83 D C 1.672 177.958 176.300 -0.024 0.000 0.987 83 D CA 0.788 54.592 54.000 -0.327 0.000 0.829 83 D CB -0.199 40.248 40.800 -0.589 0.000 0.961 83 D HN 0.250 nan 8.370 nan 0.000 0.460 84 F N 1.639 121.479 119.950 -0.184 0.000 2.102 84 F HA -0.041 4.489 4.527 0.005 0.000 0.298 84 F C 2.272 177.959 175.800 -0.189 0.000 1.105 84 F CA 1.414 59.177 58.000 -0.394 0.000 1.239 84 F CB -0.692 38.087 39.000 -0.369 0.000 0.991 84 F HN -0.126 nan 8.300 nan 0.000 0.474 85 R N 0.568 120.894 120.500 -0.290 0.000 2.091 85 R HA -0.181 4.162 4.340 0.004 0.000 0.238 85 R C 2.384 178.380 176.300 -0.507 0.000 1.136 85 R CA 1.825 57.372 56.100 -0.921 0.000 0.959 85 R CB -0.233 29.356 30.300 -1.185 0.000 0.856 85 R HN 0.268 nan 8.270 nan 0.000 0.437 86 K N -0.141 120.095 120.400 -0.273 0.000 2.057 86 K HA -0.181 4.142 4.320 0.004 0.000 0.207 86 K C 1.781 178.337 176.600 -0.073 0.000 1.049 86 K CA 1.711 57.909 56.287 -0.148 0.000 0.931 86 K CB -0.187 32.260 32.500 -0.088 0.000 0.714 86 K HN 0.179 nan 8.250 nan 0.000 0.440 87 D N -0.153 120.243 120.400 -0.007 0.000 2.123 87 D HA -0.173 4.469 4.640 0.004 0.000 0.200 87 D C 1.756 178.078 176.300 0.037 0.000 0.976 87 D CA 0.950 54.986 54.000 0.061 0.000 0.831 87 D CB -0.080 40.854 40.800 0.223 0.000 0.974 87 D HN 0.210 nan 8.370 nan 0.000 0.469 88 Y N 0.667 120.900 120.300 -0.112 0.000 2.145 88 Y HA -0.170 4.382 4.550 0.004 0.000 0.286 88 Y C 2.235 178.086 175.900 -0.081 0.000 1.145 88 Y CA 2.083 60.143 58.100 -0.067 0.000 1.148 88 Y CB -0.324 37.974 38.460 -0.270 0.000 0.981 88 Y HN 0.035 nan 8.280 nan 0.000 0.507 89 A N 0.214 123.080 122.820 0.078 0.000 1.933 89 A HA -0.179 4.143 4.320 0.004 0.000 0.218 89 A C 2.074 179.627 177.584 -0.051 0.000 1.175 89 A CA 1.819 53.870 52.037 0.023 0.000 0.628 89 A CB -0.575 18.390 19.000 -0.058 0.000 0.814 89 A HN 0.566 nan 8.150 nan 0.000 0.444 90 E N -0.292 119.857 120.200 -0.085 0.000 2.150 90 E HA -0.101 4.251 4.350 0.004 0.000 0.193 90 E C 2.284 178.773 176.600 -0.185 0.000 0.985 90 E CA 1.102 57.439 56.400 -0.105 0.000 0.814 90 E CB -0.272 29.381 29.700 -0.078 0.000 0.752 90 E HN 0.607 nan 8.360 nan 0.000 0.466 91 A N 0.144 122.768 122.820 -0.327 0.000 1.874 91 A HA -0.016 4.307 4.320 0.004 0.000 0.214 91 A C 1.587 178.753 177.584 -0.697 0.000 1.189 91 A CA 0.741 52.402 52.037 -0.626 0.000 0.615 91 A CB -0.395 17.990 19.000 -1.026 0.000 0.830 91 A HN 0.168 nan 8.150 nan 0.000 0.443 92 F N -1.179 118.641 119.950 -0.215 0.000 2.653 92 F HA 0.400 4.929 4.527 0.004 0.000 0.304 92 F C 1.749 177.473 175.800 -0.128 0.000 1.092 92 F CA 0.510 58.378 58.000 -0.219 0.000 1.279 92 F CB 0.682 39.438 39.000 -0.406 0.000 1.044 92 F HN 0.386 nan 8.300 nan 0.000 0.564 93 G N 1.062 109.871 108.800 0.015 0.000 2.199 93 G HA2 -0.260 3.703 3.960 0.004 0.000 0.254 93 G HA3 -0.260 3.703 3.960 0.004 0.000 0.254 93 G C 0.019 174.935 174.900 0.026 0.000 0.982 93 G CA 0.288 45.391 45.100 0.005 0.000 0.632 93 G HN 0.494 nan 8.290 nan 0.000 0.529 94 E N -0.272 119.980 120.200 0.087 0.000 2.392 94 E HA 0.630 4.983 4.350 0.004 0.000 0.279 94 E C -3.356 173.375 176.600 0.218 0.000 0.964 94 E CA -2.341 54.127 56.400 0.112 0.000 0.777 94 E CB 2.785 32.548 29.700 0.105 0.000 1.249 94 E HN 0.143 nan 8.360 nan 0.000 0.449 95 P HA 0.077 nan 4.420 nan 0.000 0.281 95 P C -0.081 177.262 177.300 0.073 0.000 1.249 95 P CA -0.541 62.531 63.100 -0.048 0.000 0.810 95 P CB 0.398 31.968 31.700 -0.217 0.000 1.008 96 W N 2.664 123.818 121.300 -0.243 0.000 2.137 96 W HA 0.137 4.801 4.660 0.006 0.000 0.344 96 W C 0.502 176.879 176.519 -0.238 0.000 1.286 96 W CA -0.611 56.483 57.345 -0.417 0.000 1.240 96 W CB -0.423 28.634 29.460 -0.672 0.000 1.141 96 W HN 0.226 nan 8.180 nan 0.000 0.579 97 M N 1.827 121.516 119.600 0.148 0.000 2.466 97 M HA -0.009 4.473 4.480 0.004 0.000 0.265 97 M C 0.618 177.043 176.300 0.208 0.000 1.122 97 M CA 0.931 56.283 55.300 0.087 0.000 1.157 97 M CB -0.885 31.706 32.600 -0.015 0.000 1.352 97 M HN 0.541 nan 8.290 nan 0.000 0.464 98 S N -0.127 115.694 115.700 0.201 0.000 2.615 98 S HA 0.747 5.219 4.470 0.004 0.000 0.269 98 S C -0.976 173.548 174.600 -0.126 0.000 1.161 98 S CA -1.007 57.144 58.200 -0.082 0.000 0.817 98 S CB 2.061 65.094 63.200 -0.278 0.000 1.131 98 S HN 0.243 nan 8.310 nan 0.000 0.467 99 F N -1.061 118.533 119.950 -0.593 0.000 2.645 99 F HA 0.809 5.338 4.527 0.004 0.000 0.310 99 F C -1.208 174.384 175.800 -0.347 0.000 1.102 99 F CA -0.915 56.793 58.000 -0.487 0.000 0.952 99 F CB 1.428 39.899 39.000 -0.882 0.000 1.326 99 F HN 0.674 nan 8.300 nan 0.000 0.456 100 Q N 3.292 123.184 119.800 0.153 0.000 2.356 100 Q HA 0.587 4.929 4.340 0.004 0.000 0.270 100 Q C -1.301 174.870 176.000 0.284 0.000 1.058 100 Q CA -1.108 54.801 55.803 0.177 0.000 0.802 100 Q CB 3.104 32.071 28.738 0.382 0.000 1.303 100 Q HN 0.902 nan 8.270 nan 0.000 0.444 101 M N 0.952 120.765 119.600 0.354 0.000 2.326 101 M HA 0.556 5.039 4.480 0.004 0.000 0.292 101 M C -1.683 174.872 176.300 0.425 0.000 1.081 101 M CA -0.278 55.282 55.300 0.433 0.000 0.919 101 M CB 2.425 35.391 32.600 0.610 0.000 1.634 101 M HN 0.453 nan 8.290 nan 0.000 0.451 102 T N 5.602 120.369 114.554 0.354 0.000 2.841 102 T HA 0.789 5.141 4.350 0.004 0.000 0.283 102 T C -1.173 173.683 174.700 0.259 0.000 1.000 102 T CA -0.330 61.895 62.100 0.209 0.000 0.977 102 T CB 0.985 69.931 68.868 0.131 0.000 0.979 102 T HN 0.577 nan 8.240 nan 0.000 0.446 103 F N 0.678 120.628 119.950 -0.000 0.000 2.599 103 F HA 0.845 5.374 4.527 0.004 0.000 0.311 103 F C -1.760 174.028 175.800 -0.021 0.000 1.076 103 F CA -1.601 56.452 58.000 0.087 0.000 0.937 103 F CB 1.100 40.305 39.000 0.341 0.000 1.282 103 F HN 0.432 nan 8.300 nan 0.000 0.460 104 Y N 0.504 121.195 120.300 0.652 0.000 2.562 104 Y HA 0.630 5.183 4.550 0.004 0.000 0.343 104 Y C 1.149 177.389 175.900 0.565 0.000 1.025 104 Y CA -0.848 57.574 58.100 0.537 0.000 1.082 104 Y CB 2.028 40.685 38.460 0.329 0.000 1.264 104 Y HN 0.890 nan 8.280 nan 0.000 0.478 105 A N 0.317 123.387 122.820 0.416 0.000 1.986 105 A HA -0.232 4.090 4.320 0.004 0.000 0.220 105 A C 2.106 179.753 177.584 0.106 0.000 1.171 105 A CA 2.407 54.411 52.037 -0.054 0.000 0.640 105 A CB -1.165 17.695 19.000 -0.232 0.000 0.811 105 A HN 0.786 nan 8.150 nan 0.000 0.451 106 S N -2.075 113.755 115.700 0.217 0.000 2.474 106 S HA 0.281 4.754 4.470 0.004 0.000 0.235 106 S C 1.619 176.349 174.600 0.217 0.000 0.997 106 S CA 1.287 59.586 58.200 0.165 0.000 0.949 106 S CB -0.427 62.851 63.200 0.130 0.000 0.766 106 S HN 1.976 nan 8.310 nan 0.000 0.517 107 G N 1.165 110.174 108.800 0.348 0.000 2.194 107 G HA2 -0.294 3.669 3.960 0.004 0.000 0.236 107 G HA3 -0.294 3.669 3.960 0.004 0.000 0.236 107 G C 0.030 175.196 174.900 0.444 0.000 0.987 107 G CA 0.164 45.492 45.100 0.381 0.000 0.635 107 G HN 0.793 nan 8.290 nan 0.000 0.520 108 K N 0.525 121.173 120.400 0.413 0.000 2.485 108 K HA 0.478 4.801 4.320 0.004 0.000 0.277 108 K C 0.163 177.120 176.600 0.596 0.000 0.990 108 K CA 0.272 56.788 56.287 0.381 0.000 0.994 108 K CB -0.028 32.596 32.500 0.207 0.000 0.906 108 K HN 0.805 nan 8.250 nan 0.000 0.488 109 F N 0.526 120.568 119.950 0.154 0.000 2.662 109 F HA 0.549 5.079 4.527 0.004 0.000 0.312 109 F C -1.481 174.340 175.800 0.035 0.000 1.113 109 F CA -1.254 56.781 58.000 0.059 0.000 0.951 109 F CB 1.453 40.141 39.000 -0.520 0.000 1.344 109 F HN 0.508 nan 8.300 nan 0.000 0.462 110 N N 1.373 120.149 118.700 0.126 0.000 2.324 110 N HA 0.614 5.357 4.740 0.004 0.000 0.285 110 N C -2.246 173.346 175.510 0.136 0.000 1.076 110 N CA -0.518 52.528 53.050 -0.008 0.000 0.864 110 N CB 2.551 41.065 38.487 0.045 0.000 1.632 110 N HN 0.982 nan 8.380 nan 0.000 0.478 111 I N 1.346 121.938 120.570 0.038 0.000 2.533 111 I HA 0.497 4.670 4.170 0.004 0.000 0.290 111 I C -1.412 174.527 176.117 -0.297 0.000 1.056 111 I CA -0.495 60.766 61.300 -0.065 0.000 1.057 111 I CB 1.528 39.485 38.000 -0.072 0.000 1.240 111 I HN 0.535 nan 8.210 nan 0.000 0.423 112 D N 5.702 125.871 120.400 -0.386 0.000 2.619 112 D HA 0.538 5.181 4.640 0.004 0.000 0.241 112 D C -1.486 174.299 176.300 -0.858 0.000 1.087 112 D CA 0.049 53.731 54.000 -0.530 0.000 0.851 112 D CB 1.791 42.413 40.800 -0.297 0.000 1.474 112 D HN 0.172 nan 8.370 nan 0.000 0.478 113 F N 1.598 121.273 119.950 -0.458 0.000 2.492 113 F HA 0.575 5.105 4.527 0.004 0.000 0.327 113 F C -0.440 174.864 175.800 -0.826 0.000 1.079 113 F CA -0.597 57.088 58.000 -0.525 0.000 0.967 113 F CB 1.052 39.839 39.000 -0.356 0.000 1.169 113 F HN 0.247 nan 8.300 nan 0.000 0.472 114 Y N -0.034 120.132 120.300 -0.225 0.000 2.576 114 Y HA 0.443 4.995 4.550 0.004 0.000 0.346 114 Y C -0.773 174.835 175.900 -0.488 0.000 1.018 114 Y CA -1.048 56.938 58.100 -0.190 0.000 1.050 114 Y CB 1.466 39.995 38.460 0.115 0.000 1.280 114 Y HN 0.483 nan 8.280 nan 0.000 0.474 115 Y N -0.845 119.660 120.300 0.342 0.000 2.738 115 Y HA 0.310 4.862 4.550 0.003 0.000 0.249 115 Y C -0.609 175.385 175.900 0.158 0.000 1.153 115 Y CA -0.949 57.281 58.100 0.218 0.000 1.165 115 Y CB 0.543 39.115 38.460 0.187 0.000 1.235 115 Y HN 0.485 nan 8.280 nan 0.000 0.559 116 D N 0.950 121.492 120.400 0.237 0.000 2.277 116 D HA 0.273 4.915 4.640 0.004 0.000 0.250 116 D C -0.263 176.014 176.300 -0.038 0.000 1.032 116 D CA -0.522 53.571 54.000 0.155 0.000 0.947 116 D CB 1.185 42.163 40.800 0.296 0.000 1.159 116 D HN 0.037 nan 8.370 nan 0.000 0.460 117 K N 1.011 121.408 120.400 -0.006 0.000 2.218 117 K HA 0.242 4.564 4.320 0.004 0.000 0.276 117 K C -0.010 176.523 176.600 -0.112 0.000 1.022 117 K CA -0.543 55.699 56.287 -0.075 0.000 0.946 117 K CB 0.594 33.081 32.500 -0.023 0.000 1.000 117 K HN 0.189 nan 8.250 nan 0.000 0.468 118 N N 2.939 121.527 118.700 -0.187 0.000 2.424 118 N HA 0.204 4.946 4.740 0.004 0.000 0.271 118 N C -1.996 173.439 175.510 -0.125 0.000 0.985 118 N CA -2.197 50.796 53.050 -0.095 0.000 0.921 118 N CB 1.144 39.569 38.487 -0.104 0.000 1.149 118 N HN 0.299 nan 8.380 nan 0.000 0.492 119 P HA 0.143 nan 4.420 nan 0.000 0.249 119 P C -0.662 176.352 177.300 -0.478 0.000 1.229 119 P CA 0.242 63.060 63.100 -0.470 0.000 0.788 119 P CB 0.066 31.391 31.700 -0.624 0.000 1.072 120 F N 1.800 121.782 119.950 0.053 0.000 2.425 120 F HA 0.270 4.801 4.527 0.006 0.000 0.331 120 F C 1.249 177.115 175.800 0.110 0.000 1.085 120 F CA -1.491 56.531 58.000 0.037 0.000 1.028 120 F CB 0.302 39.296 39.000 -0.009 0.000 1.177 120 F HN -0.187 nan 8.300 nan 0.000 0.487 121 D N -0.371 120.220 120.400 0.319 0.000 2.380 121 D HA 0.069 4.712 4.640 0.004 0.000 0.254 121 D C 0.984 177.521 176.300 0.395 0.000 1.288 121 D CA -0.248 53.975 54.000 0.371 0.000 1.008 121 D CB -0.160 40.814 40.800 0.290 0.000 1.099 121 D HN 0.500 nan 8.370 nan 0.000 0.537 122 T N -0.706 114.102 114.554 0.425 0.000 2.674 122 T HA -0.149 4.204 4.350 0.004 0.000 0.265 122 T C 1.429 176.233 174.700 0.172 0.000 1.039 122 T CA 1.331 63.599 62.100 0.281 0.000 1.150 122 T CB -0.608 68.379 68.868 0.199 0.000 0.864 122 T HN 0.423 nan 8.240 nan 0.000 0.427 123 F N 1.949 121.900 119.950 0.002 0.000 2.069 123 F HA -0.056 4.474 4.527 0.004 0.000 0.298 123 F C 1.997 177.689 175.800 -0.181 0.000 1.113 123 F CA 0.823 58.751 58.000 -0.121 0.000 1.214 123 F CB -0.806 38.126 39.000 -0.115 0.000 0.978 123 F HN 0.050 nan 8.300 nan 0.000 0.474 124 L N 0.054 121.118 121.223 -0.265 0.000 2.156 124 L HA -0.086 4.256 4.340 0.004 0.000 0.208 124 L C 2.210 178.835 176.870 -0.408 0.000 1.095 124 L CA 2.273 56.831 54.840 -0.470 0.000 0.770 124 L CB -1.425 40.480 42.059 -0.257 0.000 0.914 124 L HN 0.190 nan 8.230 nan 0.000 0.439 125 T N -0.219 114.249 114.554 -0.143 0.000 2.720 125 T HA -0.235 4.117 4.350 0.004 0.000 0.268 125 T C 2.017 176.586 174.700 -0.217 0.000 1.037 125 T CA 1.733 63.777 62.100 -0.094 0.000 1.144 125 T CB -0.247 68.714 68.868 0.155 0.000 0.864 125 T HN 0.354 nan 8.240 nan 0.000 0.444 126 R N 0.557 120.837 120.500 -0.367 0.000 2.075 126 R HA 0.013 4.356 4.340 0.004 0.000 0.232 126 R C 2.419 178.486 176.300 -0.388 0.000 1.126 126 R CA 1.035 56.729 56.100 -0.678 0.000 0.963 126 R CB -0.417 29.321 30.300 -0.937 0.000 0.858 126 R HN 0.378 nan 8.270 nan 0.000 0.435 127 L N 0.221 121.158 121.223 -0.478 0.000 2.042 127 L HA -0.170 4.172 4.340 0.004 0.000 0.210 127 L C 2.691 179.338 176.870 -0.372 0.000 1.076 127 L CA 1.494 56.079 54.840 -0.425 0.000 0.749 127 L CB -0.611 41.076 42.059 -0.620 0.000 0.893 127 L HN 0.324 nan 8.230 nan 0.000 0.432 128 A N -0.881 121.597 122.820 -0.569 0.000 1.897 128 A HA -0.250 4.073 4.320 0.004 0.000 0.215 128 A C 2.001 179.307 177.584 -0.463 0.000 1.181 128 A CA 1.158 52.668 52.037 -0.878 0.000 0.620 128 A CB -0.919 17.081 19.000 -1.666 0.000 0.821 128 A HN 0.603 nan 8.150 nan 0.000 0.443 129 W N 0.742 121.764 121.300 -0.463 0.000 2.355 129 W HA -0.213 4.450 4.660 0.004 0.000 0.309 129 W C 2.329 178.699 176.519 -0.248 0.000 1.206 129 W CA 2.084 59.257 57.345 -0.287 0.000 1.284 129 W CB -0.137 29.196 29.460 -0.212 0.000 1.145 129 W HN 0.422 nan 8.180 nan 0.000 0.502 130 Q N -1.111 118.737 119.800 0.081 0.000 2.084 130 Q HA -0.295 4.048 4.340 0.004 0.000 0.202 130 Q C 2.067 177.981 176.000 -0.143 0.000 0.978 130 Q CA 1.997 57.803 55.803 0.006 0.000 0.844 130 Q CB -0.833 27.971 28.738 0.110 0.000 0.898 130 Q HN 0.517 nan 8.270 nan 0.000 0.426 131 Y N 1.783 121.944 120.300 -0.232 0.000 2.128 131 Y HA -0.240 4.313 4.550 0.004 0.000 0.284 131 Y C 2.034 177.774 175.900 -0.267 0.000 1.154 131 Y CA 1.547 59.524 58.100 -0.205 0.000 1.149 131 Y CB 0.099 38.448 38.460 -0.184 0.000 0.976 131 Y HN 0.022 nan 8.280 nan 0.000 0.505 132 E N -0.610 119.348 120.200 -0.404 0.000 2.047 132 E HA -0.198 4.155 4.350 0.004 0.000 0.191 132 E C 2.214 178.353 176.600 -0.770 0.000 0.987 132 E CA 1.533 57.605 56.400 -0.546 0.000 0.799 132 E CB -0.593 28.859 29.700 -0.413 0.000 0.752 132 E HN 0.701 nan 8.360 nan 0.000 0.449 133 H N -1.561 116.857 119.070 -1.088 0.000 2.403 133 H HA -0.003 4.556 4.556 0.004 0.000 0.298 133 H C 1.056 175.567 175.328 -1.362 0.000 1.059 133 H CA 1.003 56.169 56.048 -1.470 0.000 1.363 133 H CB 0.235 28.506 29.762 -2.486 0.000 1.410 133 H HN 0.138 nan 8.280 nan 0.000 0.528 134 F N -1.496 118.174 119.950 -0.467 0.000 2.767 134 F HA 0.304 4.833 4.527 0.004 0.000 0.323 134 F C 1.693 177.319 175.800 -0.291 0.000 1.091 134 F CA 0.479 58.257 58.000 -0.369 0.000 1.192 134 F CB 0.669 39.441 39.000 -0.380 0.000 1.056 134 F HN 0.116 nan 8.300 nan 0.000 0.571 135 G N 1.078 109.718 108.800 -0.267 0.000 2.143 135 G HA2 -0.279 3.683 3.960 0.004 0.000 0.248 135 G HA3 -0.279 3.683 3.960 0.004 0.000 0.248 135 G C 0.207 175.050 174.900 -0.096 0.000 0.991 135 G CA 0.400 45.317 45.100 -0.305 0.000 0.689 135 G HN 0.267 nan 8.290 nan 0.000 0.522 136 T N 0.616 115.170 114.554 -0.000 0.000 2.870 136 T HA 0.520 4.873 4.350 0.004 0.000 0.300 136 T C 0.680 175.463 174.700 0.138 0.000 0.989 136 T CA 0.345 62.488 62.100 0.071 0.000 1.139 136 T CB 1.366 70.279 68.868 0.076 0.000 0.920 136 T HN 0.341 nan 8.240 nan 0.000 0.537 137 I N 5.407 126.037 120.570 0.100 0.000 2.698 137 I HA 0.261 4.434 4.170 0.004 0.000 0.276 137 I C -2.063 174.076 176.117 0.036 0.000 1.166 137 I CA -1.659 59.691 61.300 0.083 0.000 1.101 137 I CB 0.929 38.984 38.000 0.092 0.000 1.305 137 I HN 0.481 nan 8.210 nan 0.000 0.526 141 S N 2.563 118.319 115.700 0.093 0.000 2.383 141 S HA -0.143 4.329 4.470 0.004 0.000 0.227 141 S C 1.915 176.624 174.600 0.181 0.000 1.026 141 S CA 0.492 58.757 58.200 0.109 0.000 0.981 141 S CB -0.425 62.828 63.200 0.089 0.000 0.818 141 S HN 0.566 nan 8.310 nan 0.000 0.472 142 F N 1.313 121.351 119.950 0.147 0.000 2.146 142 F HA -0.030 4.499 4.527 0.004 0.000 0.298 142 F C 2.098 178.083 175.800 0.308 0.000 1.096 142 F CA 1.093 59.217 58.000 0.206 0.000 1.275 142 F CB -0.276 38.854 39.000 0.217 0.000 1.008 142 F HN 0.063 nan 8.300 nan 0.000 0.480 143 Y N 0.817 121.051 120.300 -0.111 0.000 2.200 143 Y HA -0.140 4.413 4.550 0.005 0.000 0.290 143 Y C 2.526 178.285 175.900 -0.235 0.000 1.137 143 Y CA 1.110 59.096 58.100 -0.190 0.000 1.163 143 Y CB -0.969 37.497 38.460 0.010 0.000 0.988 143 Y HN -0.032 nan 8.280 nan 0.000 0.518 144 K N 0.993 121.418 120.400 0.042 0.000 2.063 144 K HA -0.207 4.115 4.320 0.004 0.000 0.208 144 K C 1.796 178.338 176.600 -0.097 0.000 1.048 144 K CA 1.690 57.958 56.287 -0.033 0.000 0.928 144 K CB -0.217 32.286 32.500 0.004 0.000 0.713 144 K HN 0.445 nan 8.250 nan 0.000 0.442 145 E N -0.695 119.452 120.200 -0.088 0.000 2.110 145 E HA -0.112 4.240 4.350 0.004 0.000 0.193 145 E C 1.866 178.365 176.600 -0.169 0.000 0.988 145 E CA 1.680 58.025 56.400 -0.092 0.000 0.804 145 E CB 0.019 29.708 29.700 -0.018 0.000 0.745 145 E HN 0.312 nan 8.360 nan 0.000 0.458 146 T N 1.400 115.768 114.554 -0.309 0.000 2.737 146 T HA -0.147 4.206 4.350 0.004 0.000 0.265 146 T C 1.790 176.296 174.700 -0.323 0.000 1.038 146 T CA 0.825 62.717 62.100 -0.347 0.000 1.144 146 T CB -0.249 68.303 68.868 -0.527 0.000 0.866 146 T HN 0.053 nan 8.240 nan 0.000 0.434 147 L N 2.208 123.229 121.223 -0.336 0.000 2.127 147 L HA -0.067 4.276 4.340 0.004 0.000 0.211 147 L C 1.815 178.537 176.870 -0.247 0.000 1.089 147 L CA 1.595 56.242 54.840 -0.321 0.000 0.757 147 L CB -0.926 40.960 42.059 -0.288 0.000 0.899 147 L HN 0.099 nan 8.230 nan 0.000 0.434 148 N N 0.133 118.714 118.700 -0.197 0.000 2.272 148 N HA -0.200 4.543 4.740 0.004 0.000 0.185 148 N C 1.670 177.097 175.510 -0.138 0.000 1.014 148 N CA 1.405 54.360 53.050 -0.157 0.000 0.870 148 N CB -0.142 38.280 38.487 -0.109 0.000 0.975 148 N HN 0.584 nan 8.380 nan 0.000 0.433 149 E N -0.473 119.649 120.200 -0.130 0.000 2.077 149 E HA -0.213 4.140 4.350 0.004 0.000 0.193 149 E C 1.626 178.159 176.600 -0.111 0.000 0.989 149 E CA 0.896 57.248 56.400 -0.080 0.000 0.800 149 E CB -0.198 29.472 29.700 -0.050 0.000 0.746 149 E HN 0.502 nan 8.360 nan 0.000 0.452 150 Y N 1.340 121.395 120.300 -0.408 0.000 2.163 150 Y HA -0.161 4.391 4.550 0.004 0.000 0.288 150 Y C 2.005 177.724 175.900 -0.302 0.000 1.136 150 Y CA 1.239 59.004 58.100 -0.559 0.000 1.147 150 Y CB -0.083 37.895 38.460 -0.802 0.000 0.987 150 Y HN -0.076 nan 8.280 nan 0.000 0.509 151 L N 0.237 121.245 121.223 -0.358 0.000 2.127 151 L HA -0.229 4.114 4.340 0.004 0.000 0.211 151 L C 2.161 178.875 176.870 -0.260 0.000 1.089 151 L CA 1.763 56.375 54.840 -0.379 0.000 0.757 151 L CB -0.541 41.333 42.059 -0.307 0.000 0.899 151 L HN 0.342 nan 8.230 nan 0.000 0.434 152 E N -0.485 119.609 120.200 -0.177 0.000 2.208 152 E HA -0.159 4.194 4.350 0.004 0.000 0.193 152 E C 2.089 178.648 176.600 -0.068 0.000 0.988 152 E CA 0.544 56.885 56.400 -0.098 0.000 0.828 152 E CB 0.129 29.795 29.700 -0.057 0.000 0.763 152 E HN 0.425 nan 8.360 nan 0.000 0.478 153 E N 1.014 121.173 120.200 -0.067 0.000 2.046 153 E HA -0.113 4.240 4.350 0.004 0.000 0.190 153 E C 1.910 178.501 176.600 -0.015 0.000 0.982 153 E CA 0.670 57.095 56.400 0.041 0.000 0.800 153 E CB -0.037 29.812 29.700 0.249 0.000 0.756 153 E HN 0.143 nan 8.360 nan 0.000 0.449 154 K N 0.796 121.089 120.400 -0.177 0.000 2.063 154 K HA -0.085 4.238 4.320 0.004 0.000 0.208 154 K C 2.114 178.650 176.600 -0.106 0.000 1.048 154 K CA 1.077 57.258 56.287 -0.176 0.000 0.928 154 K CB -0.231 32.077 32.500 -0.320 0.000 0.713 154 K HN 0.046 nan 8.250 nan 0.000 0.442 155 A N 1.354 124.111 122.820 -0.105 0.000 2.019 155 A HA -0.194 4.128 4.320 0.004 0.000 0.219 155 A C 1.806 179.364 177.584 -0.043 0.000 1.164 155 A CA 1.295 53.292 52.037 -0.066 0.000 0.644 155 A CB -0.337 18.625 19.000 -0.064 0.000 0.805 155 A HN 0.397 nan 8.150 nan 0.000 0.449 156 Q N -1.601 118.178 119.800 -0.035 0.000 2.444 156 Q HA 0.283 4.626 4.340 0.004 0.000 0.206 156 Q C 1.053 177.038 176.000 -0.025 0.000 0.948 156 Q CA 0.386 56.177 55.803 -0.020 0.000 0.946 156 Q CB 0.091 28.827 28.738 -0.004 0.000 1.027 156 Q HN 0.865 nan 8.270 nan 0.000 0.513 157 G N 1.088 109.865 108.800 -0.039 0.000 2.157 157 G HA2 -0.254 3.709 3.960 0.004 0.000 0.239 157 G HA3 -0.254 3.709 3.960 0.004 0.000 0.239 157 G C -0.153 174.704 174.900 -0.072 0.000 0.982 157 G CA -0.362 44.710 45.100 -0.047 0.000 0.650 157 G HN 0.205 nan 8.290 nan 0.000 0.527 158 K N 0.374 120.726 120.400 -0.080 0.000 2.237 158 K HA 0.624 4.946 4.320 0.004 0.000 0.270 158 K C 0.397 176.821 176.600 -0.293 0.000 1.015 158 K CA -0.221 55.961 56.287 -0.177 0.000 0.949 158 K CB 0.596 33.043 32.500 -0.090 0.000 0.976 158 K HN 0.086 nan 8.250 nan 0.000 0.472 159 R N 1.743 121.941 120.500 -0.503 0.000 2.795 159 R HA 0.312 4.655 4.340 0.004 0.000 0.275 159 R C -1.072 174.783 176.300 -0.741 0.000 0.981 159 R CA -0.802 55.041 56.100 -0.430 0.000 0.917 159 R CB 1.147 31.333 30.300 -0.189 0.000 1.202 159 R HN 0.628 nan 8.270 nan 0.000 0.469 160 Y N 0.858 121.109 120.300 -0.081 0.000 2.584 160 Y HA 0.281 4.833 4.550 0.004 0.000 0.358 160 Y C -1.669 173.893 175.900 -0.563 0.000 1.028 160 Y CA -1.840 56.036 58.100 -0.373 0.000 1.148 160 Y CB 1.389 39.610 38.460 -0.399 0.000 1.126 160 Y HN 0.385 nan 8.280 nan 0.000 0.658 161 P HA -0.194 nan 4.420 nan 0.000 0.219 161 P C 1.417 178.474 177.300 -0.405 0.000 1.146 161 P CA 1.394 64.409 63.100 -0.141 0.000 0.808 161 P CB -0.156 31.607 31.700 0.104 0.000 0.779 162 F N -2.077 117.600 119.950 -0.455 0.000 2.583 162 F HA 0.007 4.538 4.527 0.005 0.000 0.297 162 F C 1.417 177.061 175.800 -0.262 0.000 1.131 162 F CA 0.779 58.187 58.000 -0.987 0.000 1.467 162 F CB -1.395 37.365 39.000 -0.399 0.000 1.097 162 F HN -0.166 nan 8.300 nan 0.000 0.586 163 L N -0.373 120.632 121.223 -0.365 0.000 2.638 163 L HA 0.270 4.613 4.340 0.004 0.000 0.232 163 L C 0.491 177.262 176.870 -0.165 0.000 1.099 163 L CA -0.013 54.769 54.840 -0.098 0.000 0.883 163 L CB -0.086 41.810 42.059 -0.271 0.000 1.136 163 L HN 0.043 nan 8.230 nan 0.000 0.492 164 E N 1.651 121.697 120.200 -0.256 0.000 2.277 164 E HA 0.250 4.603 4.350 0.004 0.000 0.274 164 E C -2.223 174.061 176.600 -0.527 0.000 1.022 164 E CA -2.079 54.078 56.400 -0.405 0.000 0.853 164 E CB 0.971 30.520 29.700 -0.251 0.000 1.086 164 E HN -0.104 nan 8.360 nan 0.000 0.397 165 P HA 0.011 nan 4.420 nan 0.000 0.273 165 P C -0.149 176.989 177.300 -0.271 0.000 1.250 165 P CA -0.466 62.184 63.100 -0.750 0.000 0.793 165 P CB 0.592 31.765 31.700 -0.879 0.000 1.011 176 H N 0.001 119.114 119.070 0.072 0.000 2.488 176 H HA 0.388 4.947 4.556 0.004 0.000 0.347 176 H C 0.197 175.582 175.328 0.096 0.000 1.174 176 H CA -0.005 56.086 56.048 0.072 0.000 1.307 176 H CB 0.866 30.645 29.762 0.028 0.000 1.517 176 H HN 0.384 nan 8.280 nan 0.000 0.554 177 H N 0.000 119.114 119.070 0.073 0.000 2.539 177 H HA 0.000 4.559 4.556 0.004 0.000 0.296 177 H CA 0.000 56.076 56.048 0.047 0.000 1.023 177 H CB 0.000 29.772 29.762 0.016 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496