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 3hpq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.183 176.300 -0.195 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 R N 4.792 125.156 120.500 -0.227 0.000 2.494 2 R HA 0.849 5.188 4.340 -0.001 0.000 0.305 2 R C -1.302 174.904 176.300 -0.157 0.000 0.959 2 R CA -0.598 55.279 56.100 -0.371 0.000 0.864 2 R CB 2.066 32.047 30.300 -0.532 0.000 1.159 2 R HN 0.641 nan 8.270 nan 0.000 0.446 3 I N 3.680 124.183 120.570 -0.112 0.000 2.647 3 I HA 0.458 4.628 4.170 -0.001 0.000 0.295 3 I C -0.515 175.600 176.117 -0.004 0.000 1.078 3 I CA -0.872 60.410 61.300 -0.030 0.000 1.048 3 I CB 2.399 40.377 38.000 -0.038 0.000 1.239 3 I HN 0.413 nan 8.210 nan 0.000 0.421 4 I N 5.827 126.374 120.570 -0.039 0.000 2.433 4 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 4 I C -0.741 175.362 176.117 -0.023 0.000 1.001 4 I CA -0.708 60.564 61.300 -0.047 0.000 1.119 4 I CB 1.807 39.685 38.000 -0.203 0.000 1.289 4 I HN 0.239 nan 8.210 nan 0.000 0.438 5 L N 6.510 127.752 121.223 0.031 0.000 2.282 5 L HA 0.496 4.836 4.340 -0.001 0.000 0.288 5 L C -0.845 176.073 176.870 0.080 0.000 1.033 5 L CA -0.722 54.178 54.840 0.099 0.000 0.807 5 L CB 1.507 43.581 42.059 0.025 0.000 1.209 5 L HN 0.342 nan 8.230 nan 0.000 0.423 6 L N 2.516 123.832 121.223 0.156 0.000 2.346 6 L HA 0.967 5.306 4.340 -0.001 0.000 0.274 6 L C 0.097 177.100 176.870 0.223 0.000 1.007 6 L CA -0.002 54.935 54.840 0.161 0.000 0.818 6 L CB 1.930 44.077 42.059 0.147 0.000 1.284 6 L HN 0.708 nan 8.230 nan 0.000 0.424 7 G N 1.767 110.683 108.800 0.193 0.000 2.347 7 G HA2 0.539 4.498 3.960 -0.001 0.000 0.303 7 G HA3 0.539 4.498 3.960 -0.001 0.000 0.303 7 G C -1.507 173.244 174.900 -0.249 0.000 1.481 7 G CA -0.294 44.863 45.100 0.094 0.000 0.914 7 G HN 0.825 nan 8.290 nan 0.000 0.638 8 A N 0.620 123.042 122.820 -0.663 0.000 2.386 8 A HA 0.739 5.059 4.320 -0.001 0.000 0.246 8 A C -1.981 175.268 177.584 -0.558 0.000 1.089 8 A CA -0.725 50.550 52.037 -1.270 0.000 0.790 8 A CB -0.439 17.973 19.000 -0.981 0.000 1.042 8 A HN 0.507 nan 8.150 nan 0.000 0.497 9 P HA 0.159 nan 4.420 nan 0.000 0.260 9 P C 0.916 178.127 177.300 -0.149 0.000 1.172 9 P CA 2.208 65.186 63.100 -0.203 0.000 0.760 9 P CB 0.260 31.883 31.700 -0.128 0.000 0.773 10 G N 3.126 111.861 108.800 -0.109 0.000 2.162 10 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 10 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 10 G C 1.116 175.972 174.900 -0.074 0.000 0.976 10 G CA 0.335 45.396 45.100 -0.065 0.000 0.655 10 G HN 0.686 nan 8.290 nan 0.000 0.533 11 A N -0.368 122.384 122.820 -0.113 0.000 2.125 11 A HA 0.467 4.786 4.320 -0.001 0.000 0.219 11 A C 2.633 180.180 177.584 -0.061 0.000 1.156 11 A CA 2.272 54.269 52.037 -0.067 0.000 0.671 11 A CB -0.401 18.573 19.000 -0.043 0.000 0.794 11 A HN 2.535 nan 8.150 nan 0.000 0.459 12 G N -1.348 107.355 108.800 -0.162 0.000 2.143 12 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.175 12 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.175 12 G C 0.743 175.371 174.900 -0.453 0.000 1.004 12 G CA 0.497 45.486 45.100 -0.184 0.000 0.671 12 G HN 0.475 nan 8.290 nan 0.000 0.512 13 K N 0.158 120.162 120.400 -0.661 0.000 1.991 13 K HA -0.016 4.304 4.320 -0.001 0.000 0.212 13 K C 2.747 179.067 176.600 -0.465 0.000 1.049 13 K CA 1.525 57.283 56.287 -0.882 0.000 0.932 13 K CB -0.374 31.767 32.500 -0.598 0.000 0.717 13 K HN 0.380 nan 8.250 nan 0.000 0.441 14 G N 0.670 109.292 108.800 -0.298 0.000 2.432 14 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 14 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 14 G C 1.467 176.219 174.900 -0.246 0.000 1.135 14 G CA 1.298 46.268 45.100 -0.217 0.000 0.767 14 G HN 0.230 nan 8.290 nan 0.000 0.550 15 T N 0.856 115.259 114.554 -0.251 0.000 2.708 15 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 15 T C 2.438 176.889 174.700 -0.416 0.000 1.037 15 T CA 1.350 63.272 62.100 -0.296 0.000 1.146 15 T CB -0.117 68.654 68.868 -0.161 0.000 0.865 15 T HN 0.185 nan 8.240 nan 0.000 0.435 16 Q N 0.435 120.112 119.800 -0.205 0.000 2.311 16 Q HA 0.232 4.572 4.340 -0.001 0.000 0.203 16 Q C 2.636 178.612 176.000 -0.039 0.000 0.954 16 Q CA 0.881 56.689 55.803 0.008 0.000 0.885 16 Q CB -0.543 28.365 28.738 0.283 0.000 0.963 16 Q HN 0.563 nan 8.270 nan 0.000 0.471 17 A N 1.287 124.030 122.820 -0.129 0.000 1.908 17 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 17 A C 2.096 179.625 177.584 -0.091 0.000 1.181 17 A CA 1.461 53.452 52.037 -0.076 0.000 0.627 17 A CB -0.474 18.467 19.000 -0.098 0.000 0.818 17 A HN 0.379 nan 8.150 nan 0.000 0.445 18 Q N -1.478 118.176 119.800 -0.243 0.000 2.135 18 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 18 Q C 1.828 177.757 176.000 -0.118 0.000 0.981 18 Q CA 1.687 57.339 55.803 -0.253 0.000 0.856 18 Q CB -0.338 28.137 28.738 -0.438 0.000 0.902 18 Q HN 0.736 nan 8.270 nan 0.000 0.425 19 F N 0.293 120.260 119.950 0.027 0.000 2.098 19 F HA -0.099 4.428 4.527 -0.001 0.000 0.294 19 F C 2.139 177.996 175.800 0.095 0.000 1.107 19 F CA 0.497 58.524 58.000 0.045 0.000 1.234 19 F CB -0.729 38.299 39.000 0.048 0.000 1.002 19 F HN -0.001 nan 8.300 nan 0.000 0.472 20 I N -0.189 120.569 120.570 0.314 0.000 2.248 20 I HA -0.368 3.802 4.170 -0.001 0.000 0.248 20 I C 2.576 178.881 176.117 0.313 0.000 1.107 20 I CA 1.690 63.186 61.300 0.328 0.000 1.373 20 I CB -0.391 37.699 38.000 0.151 0.000 1.055 20 I HN 0.226 nan 8.210 nan 0.000 0.418 21 M N 0.704 120.407 119.600 0.172 0.000 2.098 21 M HA -0.199 4.281 4.480 -0.001 0.000 0.262 21 M C 2.094 178.463 176.300 0.114 0.000 1.072 21 M CA 1.844 57.221 55.300 0.128 0.000 1.133 21 M CB -0.250 32.389 32.600 0.067 0.000 1.344 21 M HN 0.053 nan 8.290 nan 0.000 0.414 22 E N 0.218 120.480 120.200 0.103 0.000 2.273 22 E HA -0.226 4.123 4.350 -0.001 0.000 0.198 22 E C 1.895 178.517 176.600 0.037 0.000 1.002 22 E CA 1.025 57.473 56.400 0.079 0.000 0.828 22 E CB 0.058 29.831 29.700 0.121 0.000 0.747 22 E HN 0.444 nan 8.360 nan 0.000 0.491 23 K N -0.417 119.999 120.400 0.027 0.000 2.161 23 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 23 K C 1.232 177.660 176.600 -0.287 0.000 1.035 23 K CA 0.636 56.806 56.287 -0.194 0.000 0.970 23 K CB 0.223 32.514 32.500 -0.350 0.000 0.866 23 K HN 0.144 nan 8.250 nan 0.000 0.461 24 Y N 0.299 120.612 120.300 0.021 0.000 2.468 24 Y HA 0.212 4.761 4.550 -0.001 0.000 0.268 24 Y C 0.989 176.899 175.900 0.017 0.000 1.177 24 Y CA 0.218 58.325 58.100 0.011 0.000 1.265 24 Y CB 0.417 38.877 38.460 0.000 0.000 1.103 24 Y HN 0.308 nan 8.280 nan 0.000 0.522 25 G N 2.008 110.882 108.800 0.123 0.000 2.305 25 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.287 25 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.287 25 G C 0.023 174.980 174.900 0.095 0.000 1.036 25 G CA 0.659 45.811 45.100 0.086 0.000 0.887 25 G HN 0.565 nan 8.290 nan 0.000 0.505 26 I N -2.906 117.732 120.570 0.113 0.000 2.603 26 I HA 0.770 4.940 4.170 -0.001 0.000 0.300 26 I C -2.419 173.759 176.117 0.101 0.000 1.017 26 I CA -3.447 57.915 61.300 0.103 0.000 1.098 26 I CB 2.131 40.183 38.000 0.088 0.000 1.279 26 I HN -0.152 nan 8.210 nan 0.000 0.437 27 P HA 0.141 nan 4.420 nan 0.000 0.275 27 P C -1.335 176.020 177.300 0.092 0.000 1.228 27 P CA -0.322 62.830 63.100 0.086 0.000 0.786 27 P CB 0.642 32.389 31.700 0.078 0.000 0.927 28 Q N 2.278 122.109 119.800 0.051 0.000 2.279 28 Q HA 0.334 4.674 4.340 -0.001 0.000 0.256 28 Q C -0.955 175.057 176.000 0.019 0.000 0.937 28 Q CA -0.282 55.543 55.803 0.037 0.000 0.933 28 Q CB 0.181 28.921 28.738 0.003 0.000 1.189 28 Q HN 0.413 nan 8.270 nan 0.000 0.417 29 I N 3.617 124.204 120.570 0.029 0.000 2.442 29 I HA 0.133 4.302 4.170 -0.001 0.000 0.279 29 I C -0.322 175.785 176.117 -0.017 0.000 1.081 29 I CA -0.286 61.000 61.300 -0.023 0.000 1.197 29 I CB 1.404 39.363 38.000 -0.068 0.000 1.394 29 I HN 0.448 nan 8.210 nan 0.000 0.488 30 S N 3.178 118.861 115.700 -0.028 0.000 2.420 30 S HA 0.183 4.652 4.470 -0.001 0.000 0.313 30 S C 1.402 175.986 174.600 -0.027 0.000 1.079 30 S CA -0.465 57.724 58.200 -0.018 0.000 1.104 30 S CB 0.701 63.884 63.200 -0.029 0.000 0.969 30 S HN 0.727 nan 8.310 nan 0.000 0.471 31 T N 2.944 117.496 114.554 -0.002 0.000 2.821 31 T HA -0.005 4.345 4.350 -0.001 0.000 0.267 31 T C 2.030 176.729 174.700 -0.001 0.000 1.046 31 T CA 1.191 63.287 62.100 -0.007 0.000 1.139 31 T CB -0.930 67.972 68.868 0.058 0.000 0.871 31 T HN 0.676 nan 8.240 nan 0.000 0.454 32 G N 1.694 110.497 108.800 0.006 0.000 2.446 32 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 32 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 32 G C 1.350 176.239 174.900 -0.017 0.000 1.168 32 G CA 0.992 46.090 45.100 -0.003 0.000 0.771 32 G HN 0.427 nan 8.290 nan 0.000 0.551 33 D N 0.281 120.666 120.400 -0.026 0.000 2.123 33 D HA -0.069 4.571 4.640 -0.001 0.000 0.196 33 D C 2.621 178.899 176.300 -0.036 0.000 0.992 33 D CA 0.811 54.791 54.000 -0.034 0.000 0.833 33 D CB -0.278 40.499 40.800 -0.038 0.000 0.954 33 D HN 0.286 nan 8.370 nan 0.000 0.455 34 M N -0.213 119.363 119.600 -0.040 0.000 2.117 34 M HA -0.107 4.373 4.480 -0.001 0.000 0.262 34 M C 2.231 178.509 176.300 -0.037 0.000 1.065 34 M CA 0.996 56.268 55.300 -0.046 0.000 1.114 34 M CB -0.125 32.437 32.600 -0.063 0.000 1.361 34 M HN 0.012 nan 8.290 nan 0.000 0.408 35 L N -0.770 120.436 121.223 -0.027 0.000 2.056 35 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 35 L C 2.596 179.454 176.870 -0.019 0.000 1.078 35 L CA 1.259 56.087 54.840 -0.019 0.000 0.749 35 L CB -0.564 41.491 42.059 -0.007 0.000 0.901 35 L HN 0.248 nan 8.230 nan 0.000 0.433 36 R N -0.076 120.411 120.500 -0.021 0.000 2.073 36 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 36 R C 2.442 178.725 176.300 -0.028 0.000 1.134 36 R CA 1.394 57.480 56.100 -0.023 0.000 0.952 36 R CB -0.534 29.752 30.300 -0.025 0.000 0.850 36 R HN 0.357 nan 8.270 nan 0.000 0.433 37 A N 1.239 124.038 122.820 -0.034 0.000 1.902 37 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 37 A C 2.374 179.940 177.584 -0.031 0.000 1.181 37 A CA 1.750 53.765 52.037 -0.036 0.000 0.623 37 A CB -0.647 18.329 19.000 -0.040 0.000 0.818 37 A HN 0.415 nan 8.150 nan 0.000 0.443 38 A N -0.597 122.206 122.820 -0.029 0.000 1.902 38 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 38 A C 2.237 179.809 177.584 -0.021 0.000 1.181 38 A CA 1.802 53.824 52.037 -0.025 0.000 0.623 38 A CB -0.948 18.037 19.000 -0.025 0.000 0.818 38 A HN 0.394 nan 8.150 nan 0.000 0.443 39 V N 0.251 120.153 119.914 -0.019 0.000 2.295 39 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 39 V C 2.551 178.634 176.094 -0.017 0.000 1.049 39 V CA 2.432 64.722 62.300 -0.016 0.000 1.024 39 V CB -0.656 31.159 31.823 -0.014 0.000 0.648 39 V HN 0.691 nan 8.190 nan 0.000 0.447 40 K N 0.661 121.049 120.400 -0.021 0.000 2.026 40 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 40 K C 2.218 178.806 176.600 -0.020 0.000 1.048 40 K CA 1.974 58.248 56.287 -0.022 0.000 0.929 40 K CB -0.198 32.285 32.500 -0.029 0.000 0.713 40 K HN 0.620 nan 8.250 nan 0.000 0.439 41 S N -1.258 114.430 115.700 -0.021 0.000 2.524 41 S HA 0.133 4.603 4.470 -0.001 0.000 0.216 41 S C 1.119 175.709 174.600 -0.016 0.000 0.987 41 S CA 0.392 58.580 58.200 -0.019 0.000 0.909 41 S CB 0.421 63.608 63.200 -0.021 0.000 0.781 41 S HN 0.523 nan 8.310 nan 0.000 0.521 42 G N 1.332 110.122 108.800 -0.016 0.000 2.198 42 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.257 42 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.257 42 G C -0.028 174.864 174.900 -0.014 0.000 1.042 42 G CA 0.142 45.234 45.100 -0.014 0.000 0.791 42 G HN 0.654 nan 8.290 nan 0.000 0.502 43 S N -0.260 115.430 115.700 -0.017 0.000 2.549 43 S HA 0.297 4.766 4.470 -0.001 0.000 0.286 43 S C 1.378 175.968 174.600 -0.016 0.000 1.314 43 S CA 0.448 58.638 58.200 -0.018 0.000 1.062 43 S CB 1.579 64.766 63.200 -0.022 0.000 0.865 43 S HN 0.613 nan 8.310 nan 0.000 0.498 44 E N 2.115 122.306 120.200 -0.015 0.000 2.160 44 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 44 E C 0.439 177.030 176.600 -0.014 0.000 0.991 44 E CA 0.951 57.343 56.400 -0.013 0.000 0.810 44 E CB -0.040 29.653 29.700 -0.012 0.000 0.742 44 E HN 0.491 nan 8.360 nan 0.000 0.466 45 L N 0.144 121.356 121.223 -0.018 0.000 2.328 45 L HA 0.459 4.798 4.340 -0.001 0.000 0.280 45 L C 0.744 177.600 176.870 -0.023 0.000 1.111 45 L CA 0.937 55.764 54.840 -0.021 0.000 0.909 45 L CB 0.566 42.609 42.059 -0.027 0.000 1.277 45 L HN 0.284 nan 8.230 nan 0.000 0.433 46 G N 3.101 111.890 108.800 -0.017 0.000 2.336 46 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.194 46 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.194 46 G C 1.049 175.942 174.900 -0.012 0.000 0.999 46 G CA 0.170 45.261 45.100 -0.016 0.000 0.669 46 G HN 0.653 nan 8.290 nan 0.000 0.482 47 K N 0.582 120.974 120.400 -0.012 0.000 2.360 47 K HA -0.001 4.319 4.320 -0.001 0.000 0.201 47 K C 1.875 178.471 176.600 -0.007 0.000 1.046 47 K CA 1.737 58.017 56.287 -0.010 0.000 0.945 47 K CB -0.129 32.365 32.500 -0.011 0.000 0.750 47 K HN 0.362 nan 8.250 nan 0.000 0.464 48 Q N 0.728 120.525 119.800 -0.005 0.000 2.439 48 Q HA 0.024 4.364 4.340 -0.001 0.000 0.211 48 Q C 1.904 177.904 176.000 -0.000 0.000 0.978 48 Q CA 1.330 57.132 55.803 -0.002 0.000 0.897 48 Q CB -0.112 28.626 28.738 -0.001 0.000 0.956 48 Q HN 0.551 nan 8.270 nan 0.000 0.483 49 A N 0.473 123.292 122.820 -0.001 0.000 2.119 49 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 49 A C 1.854 179.439 177.584 0.001 0.000 1.152 49 A CA 0.766 52.805 52.037 0.002 0.000 0.708 49 A CB -0.285 18.717 19.000 0.002 0.000 0.805 49 A HN 0.262 nan 8.150 nan 0.000 0.460 50 K N 0.304 120.703 120.400 -0.001 0.000 2.001 50 K HA -0.273 4.047 4.320 -0.001 0.000 0.223 50 K C 1.217 177.817 176.600 0.001 0.000 1.055 50 K CA 2.223 58.509 56.287 -0.002 0.000 0.965 50 K CB -0.296 32.202 32.500 -0.003 0.000 0.730 50 K HN 0.370 nan 8.250 nan 0.000 0.449 51 D N 0.357 120.758 120.400 0.002 0.000 2.178 51 D HA -0.114 4.526 4.640 -0.001 0.000 0.202 51 D C 1.978 178.282 176.300 0.006 0.000 0.974 51 D CA 1.078 55.080 54.000 0.003 0.000 0.841 51 D CB -0.157 40.645 40.800 0.003 0.000 0.953 51 D HN 0.358 nan 8.370 nan 0.000 0.478 52 I N 0.420 120.994 120.570 0.007 0.000 2.142 52 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 52 I C 2.495 178.619 176.117 0.011 0.000 1.078 52 I CA 0.933 62.239 61.300 0.010 0.000 1.343 52 I CB -0.289 37.718 38.000 0.011 0.000 1.046 52 I HN -0.061 nan 8.210 nan 0.000 0.405 53 M N 0.171 119.777 119.600 0.010 0.000 2.159 53 M HA -0.216 4.264 4.480 -0.001 0.000 0.263 53 M C 1.700 178.005 176.300 0.009 0.000 1.063 53 M CA 1.612 56.918 55.300 0.010 0.000 1.110 53 M CB -0.635 31.969 32.600 0.007 0.000 1.374 53 M HN 0.165 nan 8.290 nan 0.000 0.411 54 D N 0.738 121.142 120.400 0.007 0.000 2.178 54 D HA -0.076 4.564 4.640 -0.001 0.000 0.201 54 D C 1.742 178.048 176.300 0.010 0.000 0.980 54 D CA 1.357 55.361 54.000 0.007 0.000 0.842 54 D CB -0.019 40.784 40.800 0.005 0.000 0.948 54 D HN 0.350 nan 8.370 nan 0.000 0.472 55 A N -0.632 122.195 122.820 0.011 0.000 2.251 55 A HA 0.413 4.732 4.320 -0.001 0.000 0.209 55 A C 1.745 179.339 177.584 0.017 0.000 1.187 55 A CA 0.969 53.014 52.037 0.013 0.000 0.823 55 A CB -0.215 18.793 19.000 0.013 0.000 0.846 55 A HN 0.227 nan 8.150 nan 0.000 0.486 56 G N -0.438 108.373 108.800 0.018 0.000 2.153 56 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 56 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.252 56 G C 0.163 175.079 174.900 0.027 0.000 0.994 56 G CA 0.780 45.894 45.100 0.023 0.000 0.698 56 G HN 0.603 nan 8.290 nan 0.000 0.521 57 K N -0.707 119.707 120.400 0.024 0.000 2.139 57 K HA 0.700 5.020 4.320 -0.001 0.000 0.243 57 K C 0.673 177.289 176.600 0.025 0.000 0.983 57 K CA -0.960 55.342 56.287 0.025 0.000 0.890 57 K CB 1.307 33.819 32.500 0.020 0.000 1.090 57 K HN 0.114 nan 8.250 nan 0.000 0.445 58 L N 1.969 123.207 121.223 0.025 0.000 2.380 58 L HA 0.159 4.498 4.340 -0.001 0.000 0.273 58 L C 0.116 177.000 176.870 0.023 0.000 1.138 58 L CA -0.701 54.154 54.840 0.026 0.000 0.832 58 L CB 0.935 43.007 42.059 0.022 0.000 1.124 58 L HN 0.300 nan 8.230 nan 0.000 0.454 59 V N 1.362 121.293 119.914 0.028 0.000 3.051 59 V HA 0.022 4.142 4.120 -0.001 0.000 0.306 59 V C 0.857 176.968 176.094 0.029 0.000 1.083 59 V CA -0.546 61.770 62.300 0.026 0.000 1.104 59 V CB 1.322 33.163 31.823 0.029 0.000 1.027 59 V HN 0.936 nan 8.190 nan 0.000 0.483 60 T N 0.014 114.583 114.554 0.024 0.000 2.946 60 T HA -0.018 4.332 4.350 -0.001 0.000 0.311 60 T C 0.807 175.530 174.700 0.038 0.000 1.063 60 T CA -0.281 61.834 62.100 0.024 0.000 1.139 60 T CB 0.325 69.204 68.868 0.018 0.000 0.994 60 T HN 0.674 nan 8.240 nan 0.000 0.547 61 D N 2.380 122.801 120.400 0.035 0.000 2.133 61 D HA -0.132 4.507 4.640 -0.001 0.000 0.192 61 D C 1.905 178.250 176.300 0.074 0.000 1.001 61 D CA 1.644 55.676 54.000 0.054 0.000 0.844 61 D CB -0.149 40.666 40.800 0.025 0.000 0.944 61 D HN 0.757 nan 8.370 nan 0.000 0.447 62 E N 0.215 120.443 120.200 0.046 0.000 2.110 62 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 62 E C 1.958 178.578 176.600 0.033 0.000 0.988 62 E CA 0.134 56.558 56.400 0.039 0.000 0.804 62 E CB -0.341 29.373 29.700 0.023 0.000 0.745 62 E HN 0.179 nan 8.360 nan 0.000 0.458 63 L N -0.197 121.044 121.223 0.029 0.000 2.027 63 L HA -0.108 4.231 4.340 -0.001 0.000 0.206 63 L C 2.028 178.906 176.870 0.014 0.000 1.074 63 L CA 1.362 56.211 54.840 0.016 0.000 0.745 63 L CB -0.366 41.701 42.059 0.014 0.000 0.898 63 L HN 0.013 nan 8.230 nan 0.000 0.433 64 V N -0.419 119.524 119.914 0.049 0.000 2.548 64 V HA -0.243 3.877 4.120 -0.001 0.000 0.249 64 V C 2.459 178.550 176.094 -0.005 0.000 1.055 64 V CA 1.755 64.085 62.300 0.051 0.000 1.065 64 V CB -0.370 31.558 31.823 0.174 0.000 0.681 64 V HN 0.391 nan 8.190 nan 0.000 0.462 65 I N 0.558 121.184 120.570 0.093 0.000 2.226 65 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 65 I C 2.673 178.755 176.117 -0.058 0.000 1.100 65 I CA 1.539 62.877 61.300 0.062 0.000 1.374 65 I CB -0.549 37.534 38.000 0.139 0.000 1.057 65 I HN 0.295 nan 8.210 nan 0.000 0.413 66 A N 0.789 123.588 122.820 -0.035 0.000 1.902 66 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 66 A C 2.317 179.845 177.584 -0.094 0.000 1.181 66 A CA 1.387 53.393 52.037 -0.053 0.000 0.623 66 A CB -0.818 18.164 19.000 -0.030 0.000 0.818 66 A HN 0.372 nan 8.150 nan 0.000 0.443 67 L N -0.621 120.536 121.223 -0.110 0.000 2.017 67 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 67 L C 2.584 179.329 176.870 -0.209 0.000 1.073 67 L CA 1.354 56.112 54.840 -0.137 0.000 0.745 67 L CB -0.498 41.487 42.059 -0.123 0.000 0.894 67 L HN 0.272 nan 8.230 nan 0.000 0.432 68 V N -0.316 119.401 119.914 -0.329 0.000 2.343 68 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 68 V C 2.454 178.355 176.094 -0.321 0.000 1.051 68 V CA 1.726 63.756 62.300 -0.449 0.000 1.036 68 V CB -0.499 30.798 31.823 -0.877 0.000 0.654 68 V HN 0.390 nan 8.190 nan 0.000 0.451 69 K N -0.244 120.019 120.400 -0.229 0.000 2.063 69 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 69 K C 2.283 178.800 176.600 -0.138 0.000 1.048 69 K CA 1.890 58.086 56.287 -0.152 0.000 0.928 69 K CB -0.177 32.272 32.500 -0.085 0.000 0.713 69 K HN 0.558 nan 8.250 nan 0.000 0.442 70 E N 0.515 120.638 120.200 -0.127 0.000 2.077 70 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 70 E C 2.091 178.619 176.600 -0.120 0.000 0.989 70 E CA 1.140 57.479 56.400 -0.103 0.000 0.800 70 E CB 0.099 29.747 29.700 -0.086 0.000 0.746 70 E HN 0.031 nan 8.360 nan 0.000 0.452 71 R N 0.496 120.900 120.500 -0.159 0.000 2.090 71 R HA -0.041 4.298 4.340 -0.001 0.000 0.228 71 R C 2.078 178.256 176.300 -0.204 0.000 1.110 71 R CA 0.990 56.990 56.100 -0.167 0.000 0.973 71 R CB -0.538 29.648 30.300 -0.191 0.000 0.869 71 R HN 0.226 nan 8.270 nan 0.000 0.440 72 I N 0.559 120.960 120.570 -0.282 0.000 3.001 72 I HA -0.009 4.161 4.170 -0.001 0.000 0.268 72 I C 1.568 177.568 176.117 -0.195 0.000 1.267 72 I CA 0.995 62.068 61.300 -0.378 0.000 1.472 72 I CB -0.033 37.661 38.000 -0.509 0.000 1.089 72 I HN 0.305 nan 8.210 nan 0.000 0.468 73 A N -1.008 121.735 122.820 -0.128 0.000 2.169 73 A HA 0.018 4.337 4.320 -0.001 0.000 0.212 73 A C 1.281 178.838 177.584 -0.044 0.000 1.153 73 A CA 0.068 52.065 52.037 -0.066 0.000 0.756 73 A CB -0.342 18.625 19.000 -0.055 0.000 0.813 73 A HN 0.329 nan 8.150 nan 0.000 0.471 74 Q N -0.005 119.761 119.800 -0.057 0.000 2.386 74 Q HA 0.045 4.385 4.340 -0.001 0.000 0.282 74 Q C 1.164 177.160 176.000 -0.006 0.000 1.050 74 Q CA 0.153 55.937 55.803 -0.032 0.000 0.918 74 Q CB 0.435 29.150 28.738 -0.039 0.000 1.266 74 Q HN 0.444 nan 8.270 nan 0.000 0.423 75 E N 1.507 121.709 120.200 0.004 0.000 2.153 75 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 75 E C 0.664 177.283 176.600 0.032 0.000 0.988 75 E CA 1.338 57.749 56.400 0.018 0.000 0.811 75 E CB 0.192 29.901 29.700 0.014 0.000 0.746 75 E HN 0.762 nan 8.360 nan 0.000 0.466 76 D N -0.942 119.475 120.400 0.028 0.000 2.371 76 D HA -0.101 4.538 4.640 -0.001 0.000 0.221 76 D C 1.339 177.685 176.300 0.077 0.000 0.986 76 D CA 0.247 54.273 54.000 0.043 0.000 0.899 76 D CB -0.683 40.136 40.800 0.032 0.000 0.902 76 D HN 0.089 nan 8.370 nan 0.000 0.530 77 C N -0.210 119.142 119.300 0.087 0.000 2.906 77 C HA 0.327 4.787 4.460 -0.001 0.000 0.274 77 C C 2.350 177.476 174.990 0.226 0.000 1.257 77 C CA -0.606 58.526 59.018 0.190 0.000 1.695 77 C CB -1.116 26.677 27.740 0.088 0.000 1.958 77 C HN 0.321 nan 8.230 nan 0.000 0.619 78 R N 2.082 122.659 120.500 0.127 0.000 2.103 78 R HA -0.116 4.223 4.340 -0.001 0.000 0.242 78 R C 1.115 177.476 176.300 0.103 0.000 1.142 78 R CA 1.588 57.752 56.100 0.106 0.000 0.960 78 R CB -0.077 30.263 30.300 0.066 0.000 0.858 78 R HN 0.448 nan 8.270 nan 0.000 0.439 79 N N -0.429 118.325 118.700 0.090 0.000 2.251 79 N HA 0.186 4.926 4.740 -0.001 0.000 0.217 79 N C -0.465 175.063 175.510 0.029 0.000 1.124 79 N CA 0.873 53.956 53.050 0.055 0.000 0.843 79 N CB 1.584 40.099 38.487 0.047 0.000 1.024 79 N HN 0.420 nan 8.380 nan 0.000 0.501 80 G N 0.657 109.485 108.800 0.047 0.000 2.340 80 G HA2 0.267 4.227 3.960 -0.001 0.000 0.527 80 G HA3 0.267 4.227 3.960 -0.001 0.000 0.527 80 G C -1.642 173.285 174.900 0.046 0.000 1.381 80 G CA -0.990 44.042 45.100 -0.114 0.000 1.001 80 G HN 0.125 nan 8.290 nan 0.000 0.626 81 F N -2.049 117.916 119.950 0.026 0.000 2.769 81 F HA 0.752 5.279 4.527 -0.001 0.000 0.313 81 F C -1.546 174.266 175.800 0.019 0.000 1.146 81 F CA -1.486 56.526 58.000 0.020 0.000 0.934 81 F CB 1.415 40.422 39.000 0.011 0.000 1.283 81 F HN 0.853 nan 8.300 nan 0.000 0.443 82 L N 3.276 124.656 121.223 0.262 0.000 2.298 82 L HA 0.623 4.963 4.340 -0.001 0.000 0.284 82 L C -1.349 175.643 176.870 0.202 0.000 1.013 82 L CA -0.844 54.091 54.840 0.158 0.000 0.824 82 L CB 1.311 43.419 42.059 0.082 0.000 1.221 82 L HN 0.713 nan 8.230 nan 0.000 0.418 83 L N 4.915 126.269 121.223 0.219 0.000 2.283 83 L HA 0.359 4.698 4.340 -0.001 0.000 0.287 83 L C -0.527 176.421 176.870 0.129 0.000 1.073 83 L CA -0.227 54.739 54.840 0.210 0.000 0.822 83 L CB 0.794 43.037 42.059 0.306 0.000 1.186 83 L HN 0.596 nan 8.230 nan 0.000 0.436 84 D N 3.117 123.573 120.400 0.093 0.000 2.446 84 D HA 0.456 5.096 4.640 -0.001 0.000 0.251 84 D C 0.751 177.079 176.300 0.048 0.000 1.137 84 D CA 0.171 54.191 54.000 0.033 0.000 0.890 84 D CB 1.199 41.989 40.800 -0.016 0.000 1.071 84 D HN 0.677 nan 8.370 nan 0.000 0.528 85 G N 2.861 111.699 108.800 0.062 0.000 2.159 85 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.227 85 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.227 85 G C -0.150 174.854 174.900 0.174 0.000 0.986 85 G CA -0.004 45.144 45.100 0.080 0.000 0.651 85 G HN 0.506 nan 8.290 nan 0.000 0.523 86 F N 1.949 121.910 119.950 0.019 0.000 2.608 86 F HA 0.684 5.211 4.527 -0.000 0.000 0.309 86 F C -2.430 173.401 175.800 0.051 0.000 1.103 86 F CA -2.048 55.971 58.000 0.031 0.000 0.954 86 F CB 2.407 41.417 39.000 0.018 0.000 1.267 86 F HN -0.046 nan 8.300 nan 0.000 0.444 87 P HA 0.285 nan 4.420 nan 0.000 0.274 87 P C -0.730 176.353 177.300 -0.362 0.000 1.246 87 P CA -0.147 62.358 63.100 -0.993 0.000 0.795 87 P CB 1.632 32.930 31.700 -0.671 0.000 1.006 88 R N -0.632 119.678 120.500 -0.316 0.000 2.521 88 R HA 0.214 4.554 4.340 -0.001 0.000 0.289 88 R C 0.107 176.329 176.300 -0.130 0.000 0.936 88 R CA 0.453 56.482 56.100 -0.118 0.000 1.089 88 R CB 0.078 30.359 30.300 -0.032 0.000 1.348 88 R HN 0.710 nan 8.270 nan 0.000 0.536 89 T N -3.686 110.750 114.554 -0.197 0.000 2.816 89 T HA 0.310 4.660 4.350 -0.001 0.000 0.299 89 T C 1.036 175.577 174.700 -0.265 0.000 1.230 89 T CA -0.886 61.105 62.100 -0.182 0.000 1.007 89 T CB 0.802 69.593 68.868 -0.127 0.000 1.289 89 T HN -0.210 nan 8.240 nan 0.000 0.508 90 I N 0.677 121.091 120.570 -0.260 0.000 2.127 90 I HA -0.027 4.143 4.170 -0.001 0.000 0.241 90 I C -0.709 175.229 176.117 -0.298 0.000 1.075 90 I CA 1.064 62.146 61.300 -0.363 0.000 1.334 90 I CB -2.554 35.315 38.000 -0.218 0.000 1.040 90 I HN 0.519 nan 8.210 nan 0.000 0.405 91 P HA -0.178 nan 4.420 nan 0.000 0.216 91 P C 1.782 179.017 177.300 -0.109 0.000 1.150 91 P CA 1.494 64.532 63.100 -0.104 0.000 0.843 91 P CB -0.117 31.546 31.700 -0.061 0.000 0.787 92 Q N -0.843 118.858 119.800 -0.165 0.000 2.084 92 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 92 Q C 2.244 178.093 176.000 -0.251 0.000 0.978 92 Q CA 1.650 57.323 55.803 -0.216 0.000 0.844 92 Q CB -0.702 27.777 28.738 -0.431 0.000 0.898 92 Q HN 0.188 nan 8.270 nan 0.000 0.426 93 A N 1.521 124.142 122.820 -0.331 0.000 1.877 93 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 93 A C 1.649 179.170 177.584 -0.105 0.000 1.186 93 A CA 1.794 53.652 52.037 -0.299 0.000 0.620 93 A CB -0.481 17.986 19.000 -0.887 0.000 0.822 93 A HN 0.240 nan 8.150 nan 0.000 0.443 94 D N 0.121 120.451 120.400 -0.116 0.000 2.149 94 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 94 D C 2.204 178.538 176.300 0.056 0.000 0.990 94 D CA 1.510 55.526 54.000 0.026 0.000 0.839 94 D CB -0.432 40.375 40.800 0.011 0.000 0.948 94 D HN 0.431 nan 8.370 nan 0.000 0.460 95 A N 0.511 123.359 122.820 0.045 0.000 1.933 95 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 95 A C 2.276 179.933 177.584 0.123 0.000 1.175 95 A CA 1.321 53.408 52.037 0.084 0.000 0.628 95 A CB -0.519 18.544 19.000 0.104 0.000 0.814 95 A HN 0.158 nan 8.150 nan 0.000 0.444 96 M N -1.001 118.694 119.600 0.158 0.000 2.086 96 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 96 M C 2.262 178.661 176.300 0.165 0.000 1.067 96 M CA 2.172 57.592 55.300 0.200 0.000 1.116 96 M CB -0.287 32.468 32.600 0.259 0.000 1.348 96 M HN 0.417 nan 8.290 nan 0.000 0.407 97 K N 0.689 121.183 120.400 0.156 0.000 2.009 97 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 97 K C 1.788 178.447 176.600 0.098 0.000 1.049 97 K CA 1.589 57.956 56.287 0.134 0.000 0.929 97 K CB -0.153 32.428 32.500 0.136 0.000 0.714 97 K HN 0.160 nan 8.250 nan 0.000 0.440 98 E N -0.073 120.179 120.200 0.085 0.000 2.160 98 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 98 E C 1.699 178.338 176.600 0.065 0.000 0.991 98 E CA 1.340 57.779 56.400 0.065 0.000 0.810 98 E CB -0.268 29.466 29.700 0.055 0.000 0.742 98 E HN 0.482 nan 8.360 nan 0.000 0.466 99 A N -0.062 122.805 122.820 0.079 0.000 2.251 99 A HA 0.317 4.637 4.320 -0.001 0.000 0.209 99 A C 1.502 179.134 177.584 0.081 0.000 1.187 99 A CA 0.826 52.908 52.037 0.074 0.000 0.823 99 A CB -0.194 18.853 19.000 0.079 0.000 0.846 99 A HN 0.229 nan 8.150 nan 0.000 0.486 100 G N -0.256 108.596 108.800 0.087 0.000 2.198 100 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.257 100 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.257 100 G C -0.105 174.861 174.900 0.111 0.000 1.042 100 G CA 0.207 45.359 45.100 0.086 0.000 0.791 100 G HN 0.366 nan 8.290 nan 0.000 0.502 101 I N 2.174 122.830 120.570 0.144 0.000 2.317 101 I HA 0.198 4.367 4.170 -0.001 0.000 0.286 101 I C 0.614 176.840 176.117 0.182 0.000 1.119 101 I CA -1.545 59.871 61.300 0.193 0.000 1.228 101 I CB -0.759 37.392 38.000 0.251 0.000 1.476 101 I HN 0.432 nan 8.210 nan 0.000 0.514 102 N N 5.460 124.236 118.700 0.127 0.000 2.483 102 N HA 0.439 5.179 4.740 -0.001 0.000 0.269 102 N C -0.214 175.330 175.510 0.057 0.000 1.209 102 N CA -0.370 52.740 53.050 0.101 0.000 0.969 102 N CB 2.236 40.760 38.487 0.062 0.000 1.173 102 N HN 0.227 nan 8.380 nan 0.000 0.475 103 V N -3.541 116.395 119.914 0.037 0.000 3.074 103 V HA 0.462 4.581 4.120 -0.001 0.000 0.314 103 V C 0.048 176.101 176.094 -0.069 0.000 1.117 103 V CA -0.754 61.525 62.300 -0.036 0.000 1.014 103 V CB 2.059 33.860 31.823 -0.036 0.000 1.057 103 V HN 0.604 nan 8.190 nan 0.000 0.438 104 D N -0.235 120.104 120.400 -0.103 0.000 2.262 104 D HA 0.142 4.782 4.640 -0.001 0.000 0.212 104 D C -0.523 175.547 176.300 -0.383 0.000 0.964 104 D CA 1.731 55.610 54.000 -0.202 0.000 0.875 104 D CB 0.393 41.114 40.800 -0.131 0.000 0.996 104 D HN 0.639 nan 8.370 nan 0.000 0.497 105 Y N -0.053 120.183 120.300 -0.107 0.000 2.457 105 Y HA 0.366 4.916 4.550 -0.001 0.000 0.343 105 Y C -0.456 175.343 175.900 -0.167 0.000 0.994 105 Y CA -0.912 57.115 58.100 -0.122 0.000 1.031 105 Y CB 2.401 40.777 38.460 -0.140 0.000 1.246 105 Y HN -0.402 nan 8.280 nan 0.000 0.449 106 V N 5.272 125.145 119.914 -0.068 0.000 2.409 106 V HA 0.453 4.572 4.120 -0.001 0.000 0.291 106 V C -0.586 175.278 176.094 -0.383 0.000 1.020 106 V CA -0.800 61.348 62.300 -0.253 0.000 0.848 106 V CB 1.405 33.029 31.823 -0.333 0.000 0.990 106 V HN 0.552 nan 8.190 nan 0.000 0.430 107 L N 4.501 125.570 121.223 -0.256 0.000 2.319 107 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 107 L C 0.071 176.830 176.870 -0.185 0.000 1.005 107 L CA -0.265 54.416 54.840 -0.265 0.000 0.828 107 L CB 1.793 43.761 42.059 -0.151 0.000 1.227 107 L HN 0.657 nan 8.230 nan 0.000 0.415 108 E N 3.465 123.491 120.200 -0.291 0.000 2.146 108 E HA 0.319 4.669 4.350 -0.001 0.000 0.282 108 E C -1.399 175.153 176.600 -0.080 0.000 0.989 108 E CA -0.739 55.631 56.400 -0.050 0.000 0.799 108 E CB 0.856 30.579 29.700 0.039 0.000 1.088 108 E HN 0.313 nan 8.360 nan 0.000 0.397 109 F N 3.580 123.521 119.950 -0.016 0.000 2.335 109 F HA 0.182 4.709 4.527 -0.000 0.000 0.365 109 F C 0.348 176.145 175.800 -0.005 0.000 1.122 109 F CA -0.770 57.220 58.000 -0.017 0.000 1.151 109 F CB 0.724 39.704 39.000 -0.034 0.000 1.282 109 F HN 0.426 nan 8.300 nan 0.000 0.513 110 D N 3.044 123.508 120.400 0.106 0.000 2.277 110 D HA 0.565 5.205 4.640 -0.001 0.000 0.249 110 D C -1.140 175.199 176.300 0.064 0.000 1.134 110 D CA -0.018 54.035 54.000 0.088 0.000 0.863 110 D CB 0.980 41.822 40.800 0.070 0.000 1.143 110 D HN 0.210 nan 8.370 nan 0.000 0.458 111 V N 4.884 124.827 119.914 0.049 0.000 2.733 111 V HA 0.407 4.527 4.120 -0.001 0.000 0.306 111 V C -2.164 173.948 176.094 0.030 0.000 1.084 111 V CA -1.600 60.714 62.300 0.023 0.000 0.905 111 V CB 1.831 33.655 31.823 0.001 0.000 1.010 111 V HN 0.594 nan 8.190 nan 0.000 0.424 112 P HA 0.175 nan 4.420 nan 0.000 0.269 112 P C 0.340 177.670 177.300 0.051 0.000 1.209 112 P CA -0.059 63.069 63.100 0.047 0.000 0.776 112 P CB 0.631 32.349 31.700 0.031 0.000 0.876 113 D N 1.601 122.053 120.400 0.086 0.000 2.149 113 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 113 D C 1.313 177.648 176.300 0.060 0.000 1.001 113 D CA 1.569 55.627 54.000 0.098 0.000 0.849 113 D CB -0.141 40.738 40.800 0.132 0.000 0.939 113 D HN 0.513 nan 8.370 nan 0.000 0.449 114 E N -0.473 119.755 120.200 0.047 0.000 2.338 114 E HA -0.076 4.274 4.350 -0.001 0.000 0.197 114 E C 1.621 178.242 176.600 0.035 0.000 1.007 114 E CA 0.256 56.679 56.400 0.038 0.000 0.849 114 E CB 0.009 29.728 29.700 0.031 0.000 0.774 114 E HN 0.187 nan 8.360 nan 0.000 0.506 115 L N -0.360 120.880 121.223 0.027 0.000 2.529 115 L HA 0.122 4.461 4.340 -0.001 0.000 0.223 115 L C 1.559 178.448 176.870 0.032 0.000 1.113 115 L CA 0.557 55.410 54.840 0.021 0.000 0.861 115 L CB 0.024 42.078 42.059 -0.008 0.000 1.012 115 L HN 0.158 nan 8.230 nan 0.000 0.461 116 I N -1.752 118.835 120.570 0.028 0.000 2.133 116 I HA -0.252 3.918 4.170 -0.001 0.000 0.238 116 I C 2.319 178.465 176.117 0.047 0.000 1.074 116 I CA 0.998 62.312 61.300 0.023 0.000 1.342 116 I CB -0.433 37.568 38.000 0.002 0.000 1.053 116 I HN -0.051 nan 8.210 nan 0.000 0.404 117 V N 0.891 120.835 119.914 0.049 0.000 2.287 117 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 117 V C 2.096 178.235 176.094 0.075 0.000 1.053 117 V CA 2.401 64.733 62.300 0.054 0.000 1.027 117 V CB -0.657 31.194 31.823 0.047 0.000 0.646 117 V HN 0.426 nan 8.190 nan 0.000 0.447 118 D N -0.735 119.717 120.400 0.086 0.000 2.117 118 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 118 D C 2.388 178.802 176.300 0.190 0.000 0.987 118 D CA 1.256 55.326 54.000 0.117 0.000 0.829 118 D CB -0.150 40.718 40.800 0.112 0.000 0.961 118 D HN 0.259 nan 8.370 nan 0.000 0.460 119 R N 0.134 120.752 120.500 0.197 0.000 2.081 119 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 119 R C 1.851 178.345 176.300 0.324 0.000 1.131 119 R CA 0.936 57.218 56.100 0.303 0.000 0.960 119 R CB -0.123 30.271 30.300 0.157 0.000 0.856 119 R HN 0.176 nan 8.270 nan 0.000 0.436 120 I N 1.679 122.354 120.570 0.175 0.000 2.493 120 I HA -0.181 3.989 4.170 -0.001 0.000 0.254 120 I C 2.428 178.593 176.117 0.080 0.000 1.160 120 I CA 0.938 62.312 61.300 0.124 0.000 1.445 120 I CB -0.997 37.042 38.000 0.066 0.000 1.086 120 I HN 0.210 nan 8.210 nan 0.000 0.433 121 V N -0.130 119.829 119.914 0.074 0.000 2.469 121 V HA -0.099 4.020 4.120 -0.001 0.000 0.251 121 V C 2.115 178.172 176.094 -0.063 0.000 1.064 121 V CA 2.019 64.329 62.300 0.016 0.000 1.066 121 V CB -1.716 30.122 31.823 0.025 0.000 0.667 121 V HN 0.350 nan 8.190 nan 0.000 0.461 122 G N -0.119 108.603 108.800 -0.130 0.000 2.985 122 G HA2 0.033 3.992 3.960 -0.001 0.000 0.209 122 G HA3 0.033 3.992 3.960 -0.001 0.000 0.209 122 G C 0.892 175.481 174.900 -0.519 0.000 1.165 122 G CA -0.100 44.663 45.100 -0.561 0.000 0.776 122 G HN 0.614 nan 8.290 nan 0.000 0.541 123 R N 0.938 121.346 120.500 -0.153 0.000 2.442 123 R HA 0.315 4.655 4.340 -0.001 0.000 0.291 123 R C -0.333 175.955 176.300 -0.019 0.000 1.069 123 R CA -0.108 55.980 56.100 -0.020 0.000 1.022 123 R CB 0.338 30.673 30.300 0.058 0.000 0.976 123 R HN -0.039 nan 8.270 nan 0.000 0.443 124 R N 3.408 123.931 120.500 0.038 0.000 2.744 124 R HA 0.442 4.781 4.340 -0.001 0.000 0.279 124 R C -0.960 175.440 176.300 0.167 0.000 0.977 124 R CA -0.861 55.277 56.100 0.063 0.000 0.906 124 R CB 1.937 32.250 30.300 0.022 0.000 1.197 124 R HN 0.538 nan 8.270 nan 0.000 0.463 125 V N -1.903 118.098 119.914 0.145 0.000 3.102 125 V HA 0.491 4.610 4.120 -0.001 0.000 0.312 125 V C -0.450 175.778 176.094 0.223 0.000 1.135 125 V CA -0.850 61.562 62.300 0.187 0.000 1.022 125 V CB 2.603 34.475 31.823 0.083 0.000 1.056 125 V HN 0.852 nan 8.190 nan 0.000 0.436 126 H N 2.218 121.374 119.070 0.144 0.000 2.683 126 H HA 0.585 5.140 4.556 -0.002 0.000 0.270 126 H C 0.924 176.282 175.328 0.049 0.000 1.201 126 H CA 0.112 56.221 56.048 0.101 0.000 1.277 126 H CB 1.664 31.520 29.762 0.156 0.000 1.400 126 H HN 1.062 nan 8.280 nan 0.000 0.504 127 A N 6.192 128.890 122.820 -0.203 0.000 1.917 127 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 127 A C -0.406 177.024 177.584 -0.256 0.000 1.182 127 A CA 0.952 52.881 52.037 -0.179 0.000 0.633 127 A CB -1.130 17.798 19.000 -0.120 0.000 0.819 127 A HN 0.558 nan 8.150 nan 0.000 0.448 128 P HA -0.146 nan 4.420 nan 0.000 0.216 128 P C 1.731 178.929 177.300 -0.170 0.000 1.150 128 P CA 2.069 64.983 63.100 -0.311 0.000 0.843 128 P CB -0.077 31.397 31.700 -0.376 0.000 0.787 129 S N -3.251 112.363 115.700 -0.143 0.000 2.497 129 S HA 0.338 4.808 4.470 -0.001 0.000 0.218 129 S C 1.707 176.319 174.600 0.020 0.000 1.023 129 S CA 0.572 58.805 58.200 0.055 0.000 0.913 129 S CB -0.475 62.881 63.200 0.260 0.000 0.800 129 S HN 0.263 nan 8.310 nan 0.000 0.505 130 G N 1.529 110.326 108.800 -0.005 0.000 2.175 130 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 130 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 130 G C 0.124 175.015 174.900 -0.016 0.000 0.982 130 G CA -0.103 44.986 45.100 -0.018 0.000 0.641 130 G HN 0.570 nan 8.290 nan 0.000 0.527 131 R N -0.088 120.432 120.500 0.033 0.000 2.623 131 R HA 0.436 4.776 4.340 -0.001 0.000 0.271 131 R C 0.185 176.419 176.300 -0.110 0.000 1.043 131 R CA 0.639 56.696 56.100 -0.072 0.000 1.083 131 R CB 1.412 31.691 30.300 -0.035 0.000 0.974 131 R HN 0.480 nan 8.270 nan 0.000 0.436 132 V N 4.310 124.038 119.914 -0.309 0.000 2.680 132 V HA 0.575 4.695 4.120 -0.001 0.000 0.309 132 V C -1.570 174.274 176.094 -0.416 0.000 1.052 132 V CA -0.566 61.611 62.300 -0.204 0.000 0.908 132 V CB 1.477 33.236 31.823 -0.107 0.000 1.001 132 V HN 0.657 nan 8.190 nan 0.000 0.431 133 Y N 3.870 124.190 120.300 0.033 0.000 2.634 133 Y HA 0.675 5.225 4.550 -0.001 0.000 0.340 133 Y C -0.214 175.744 175.900 0.097 0.000 1.058 133 Y CA -0.827 57.307 58.100 0.056 0.000 1.081 133 Y CB 1.738 40.215 38.460 0.028 0.000 1.295 133 Y HN 0.753 nan 8.280 nan 0.000 0.487 134 H N 0.873 120.056 119.070 0.189 0.000 2.782 134 H HA 0.267 4.823 4.556 -0.000 0.000 0.347 134 H C 0.529 175.862 175.328 0.009 0.000 1.038 134 H CA -0.411 55.689 56.048 0.086 0.000 1.255 134 H CB 2.436 32.269 29.762 0.117 0.000 1.623 134 H HN 0.666 nan 8.280 nan 0.000 0.525 135 V N 2.769 122.513 119.914 -0.283 0.000 2.688 135 V HA -0.145 3.975 4.120 -0.001 0.000 0.256 135 V C 1.159 177.205 176.094 -0.080 0.000 1.084 135 V CA 1.770 63.972 62.300 -0.163 0.000 1.103 135 V CB -0.305 31.383 31.823 -0.225 0.000 0.688 135 V HN 0.569 nan 8.190 nan 0.000 0.480 136 K N -1.119 119.279 120.400 -0.003 0.000 2.325 136 K HA 0.349 4.669 4.320 -0.001 0.000 0.203 136 K C 1.633 178.192 176.600 -0.068 0.000 1.128 136 K CA 0.705 56.893 56.287 -0.164 0.000 0.931 136 K CB 0.022 32.192 32.500 -0.551 0.000 1.125 136 K HN 0.466 nan 8.250 nan 0.000 0.487 137 F N 0.912 120.998 119.950 0.227 0.000 2.754 137 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 137 F C 0.598 176.438 175.800 0.067 0.000 1.122 137 F CA 0.177 58.171 58.000 -0.010 0.000 1.400 137 F CB 0.092 38.912 39.000 -0.301 0.000 1.117 137 F HN 0.004 nan 8.300 nan 0.000 0.587 138 N N 0.001 118.873 118.700 0.287 0.000 2.725 138 N HA 0.138 4.878 4.740 -0.001 0.000 0.225 138 N C -3.079 172.590 175.510 0.264 0.000 1.465 138 N CA -0.967 52.229 53.050 0.243 0.000 0.830 138 N CB 1.005 39.621 38.487 0.215 0.000 1.460 138 N HN -0.213 nan 8.380 nan 0.000 0.538 139 P HA 0.231 nan 4.420 nan 0.000 0.274 139 P C -2.533 174.873 177.300 0.177 0.000 1.231 139 P CA -0.801 62.389 63.100 0.151 0.000 0.790 139 P CB 0.193 31.935 31.700 0.071 0.000 0.951 140 P HA 0.066 nan 4.420 nan 0.000 0.269 140 P C 0.404 177.683 177.300 -0.036 0.000 1.215 140 P CA 0.050 63.063 63.100 -0.144 0.000 0.780 140 P CB 0.885 32.280 31.700 -0.508 0.000 0.898 141 K N 0.035 120.432 120.400 -0.006 0.000 2.211 141 K HA 0.034 4.353 4.320 -0.001 0.000 0.203 141 K C 0.355 176.938 176.600 -0.028 0.000 1.050 141 K CA 0.930 57.220 56.287 0.004 0.000 0.945 141 K CB -0.021 32.491 32.500 0.020 0.000 0.732 141 K HN 0.269 nan 8.250 nan 0.000 0.451 142 V N 1.878 121.752 119.914 -0.066 0.000 2.444 142 V HA 0.096 4.215 4.120 -0.001 0.000 0.294 142 V C -0.285 175.749 176.094 -0.100 0.000 1.022 142 V CA -1.034 61.225 62.300 -0.070 0.000 0.850 142 V CB 1.577 33.360 31.823 -0.066 0.000 0.992 142 V HN 0.150 nan 8.190 nan 0.000 0.426 143 E N 3.165 123.318 120.200 -0.078 0.000 2.694 143 E HA 0.190 4.540 4.350 -0.001 0.000 0.250 143 E C 1.325 177.863 176.600 -0.104 0.000 0.963 143 E CA 1.217 57.565 56.400 -0.087 0.000 0.949 143 E CB 0.209 29.872 29.700 -0.061 0.000 0.911 143 E HN 1.127 nan 8.360 nan 0.000 0.500 144 G N 3.902 112.621 108.800 -0.134 0.000 2.184 144 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.264 144 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.264 144 G C -0.167 174.643 174.900 -0.149 0.000 0.975 144 G CA 0.435 45.458 45.100 -0.128 0.000 0.642 144 G HN 0.438 nan 8.290 nan 0.000 0.536 145 K N 0.634 120.918 120.400 -0.194 0.000 2.259 145 K HA 0.464 4.784 4.320 -0.001 0.000 0.252 145 K C -0.560 175.855 176.600 -0.308 0.000 0.936 145 K CA -0.946 55.228 56.287 -0.188 0.000 0.810 145 K CB 1.873 34.295 32.500 -0.129 0.000 1.143 145 K HN 0.224 nan 8.250 nan 0.000 0.427 146 D N 1.006 121.244 120.400 -0.269 0.000 2.424 146 D HA -0.019 4.621 4.640 -0.001 0.000 0.244 146 D C 0.419 176.606 176.300 -0.189 0.000 1.134 146 D CA 0.295 54.116 54.000 -0.298 0.000 0.881 146 D CB 0.780 41.297 40.800 -0.470 0.000 1.191 146 D HN 0.290 nan 8.370 nan 0.000 0.445 147 D N 2.352 122.725 120.400 -0.046 0.000 2.178 147 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 147 D C 1.771 178.057 176.300 -0.024 0.000 0.980 147 D CA 0.814 54.818 54.000 0.006 0.000 0.842 147 D CB 0.170 41.047 40.800 0.129 0.000 0.948 147 D HN 0.244 nan 8.370 nan 0.000 0.472 148 V N 0.438 120.319 119.914 -0.055 0.000 2.341 148 V HA -0.101 4.019 4.120 -0.001 0.000 0.240 148 V C 2.498 178.545 176.094 -0.078 0.000 1.035 148 V CA 1.952 64.219 62.300 -0.055 0.000 1.033 148 V CB -0.613 31.184 31.823 -0.044 0.000 0.678 148 V HN 0.301 nan 8.190 nan 0.000 0.464 149 T N -2.412 112.051 114.554 -0.152 0.000 3.065 149 T HA 0.249 4.598 4.350 -0.001 0.000 0.252 149 T C 1.604 176.257 174.700 -0.078 0.000 1.099 149 T CA 0.956 63.000 62.100 -0.093 0.000 1.063 149 T CB 0.488 69.322 68.868 -0.057 0.000 0.948 149 T HN 1.027 nan 8.240 nan 0.000 0.506 150 G N 1.356 110.088 108.800 -0.113 0.000 2.155 150 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 150 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 150 G C -0.194 174.667 174.900 -0.064 0.000 0.983 150 G CA 0.309 45.359 45.100 -0.083 0.000 0.676 150 G HN 0.681 nan 8.290 nan 0.000 0.528 151 E N 0.288 120.455 120.200 -0.055 0.000 2.383 151 E HA 0.404 4.754 4.350 -0.001 0.000 0.264 151 E C 0.457 177.061 176.600 0.007 0.000 1.050 151 E CA -0.421 55.990 56.400 0.018 0.000 0.896 151 E CB 0.554 30.336 29.700 0.137 0.000 0.982 151 E HN 0.325 nan 8.360 nan 0.000 0.424 152 E N 2.253 122.461 120.200 0.012 0.000 2.417 152 E HA -0.000 4.349 4.350 -0.001 0.000 0.261 152 E C -0.876 175.735 176.600 0.019 0.000 1.000 152 E CA 0.100 56.496 56.400 -0.007 0.000 0.919 152 E CB 0.288 29.983 29.700 -0.008 0.000 0.955 152 E HN 0.304 nan 8.360 nan 0.000 0.455 153 L N 3.725 124.938 121.223 -0.017 0.000 2.452 153 L HA 0.301 4.641 4.340 -0.001 0.000 0.267 153 L C 0.834 177.710 176.870 0.011 0.000 1.188 153 L CA -0.213 54.634 54.840 0.011 0.000 0.821 153 L CB 0.741 42.766 42.059 -0.055 0.000 1.102 153 L HN 0.707 nan 8.230 nan 0.000 0.470 154 T N -2.581 111.991 114.554 0.029 0.000 2.926 154 T HA 0.561 4.910 4.350 -0.001 0.000 0.289 154 T C -0.210 174.496 174.700 0.010 0.000 1.054 154 T CA -0.775 61.331 62.100 0.011 0.000 1.015 154 T CB 1.805 70.678 68.868 0.007 0.000 1.167 154 T HN 0.635 nan 8.240 nan 0.000 0.526 155 T N -0.450 114.103 114.554 -0.001 0.000 2.795 155 T HA 0.526 4.876 4.350 -0.001 0.000 0.282 155 T C 0.070 174.770 174.700 -0.000 0.000 0.980 155 T CA -0.989 61.109 62.100 -0.002 0.000 1.012 155 T CB 0.570 69.430 68.868 -0.012 0.000 0.936 155 T HN 0.695 nan 8.240 nan 0.000 0.457 156 R N 2.037 122.539 120.500 0.003 0.000 2.623 156 R HA 0.106 4.446 4.340 -0.001 0.000 0.271 156 R C 1.145 177.444 176.300 -0.001 0.000 1.043 156 R CA -0.230 55.870 56.100 0.001 0.000 1.083 156 R CB 0.520 30.821 30.300 0.002 0.000 0.974 156 R HN 0.721 nan 8.270 nan 0.000 0.436 157 K N 1.200 121.598 120.400 -0.003 0.000 2.280 157 K HA -0.147 4.173 4.320 -0.001 0.000 0.202 157 K C 0.784 177.385 176.600 0.001 0.000 1.047 157 K CA 1.506 57.792 56.287 -0.002 0.000 0.942 157 K CB 0.058 32.556 32.500 -0.004 0.000 0.739 157 K HN 0.606 nan 8.250 nan 0.000 0.457 158 D N -0.567 119.834 120.400 0.002 0.000 2.388 158 D HA -0.009 4.630 4.640 -0.001 0.000 0.221 158 D C 0.036 176.341 176.300 0.007 0.000 1.133 158 D CA 0.056 54.059 54.000 0.005 0.000 0.831 158 D CB 0.206 41.009 40.800 0.006 0.000 0.962 158 D HN -0.085 nan 8.370 nan 0.000 0.502 159 D N 0.971 121.375 120.400 0.006 0.000 2.325 159 D HA -0.019 4.621 4.640 -0.001 0.000 0.225 159 D C 0.637 176.944 176.300 0.011 0.000 1.096 159 D CA 0.109 54.114 54.000 0.009 0.000 0.844 159 D CB 0.211 41.016 40.800 0.008 0.000 0.925 159 D HN 0.381 nan 8.370 nan 0.000 0.513 160 Q N 0.258 120.063 119.800 0.010 0.000 2.354 160 Q HA 0.115 4.455 4.340 -0.001 0.000 0.244 160 Q C 0.937 176.947 176.000 0.016 0.000 0.969 160 Q CA -0.105 55.704 55.803 0.011 0.000 0.885 160 Q CB 1.595 30.338 28.738 0.008 0.000 1.241 160 Q HN 0.074 nan 8.270 nan 0.000 0.461 161 E N 1.403 121.614 120.200 0.018 0.000 2.055 161 E HA -0.344 4.005 4.350 -0.001 0.000 0.209 161 E C 1.668 178.282 176.600 0.023 0.000 1.036 161 E CA 2.214 58.627 56.400 0.023 0.000 0.849 161 E CB 0.047 29.760 29.700 0.022 0.000 0.767 161 E HN 0.850 nan 8.360 nan 0.000 0.461 162 E N -0.756 119.456 120.200 0.020 0.000 2.070 162 E HA -0.225 4.125 4.350 -0.001 0.000 0.197 162 E C 1.913 178.527 176.600 0.023 0.000 1.004 162 E CA 2.053 58.465 56.400 0.021 0.000 0.805 162 E CB -0.084 29.626 29.700 0.017 0.000 0.744 162 E HN 0.249 nan 8.360 nan 0.000 0.451 163 T N 0.424 114.990 114.554 0.020 0.000 2.857 163 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 163 T C 1.961 176.675 174.700 0.024 0.000 1.048 163 T CA 1.071 63.183 62.100 0.021 0.000 1.139 163 T CB -0.079 68.798 68.868 0.016 0.000 0.874 163 T HN 0.042 nan 8.240 nan 0.000 0.455 164 V N 1.737 121.665 119.914 0.024 0.000 2.343 164 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 164 V C 2.631 178.746 176.094 0.035 0.000 1.051 164 V CA 1.594 63.909 62.300 0.025 0.000 1.036 164 V CB -0.572 31.266 31.823 0.025 0.000 0.654 164 V HN 0.402 nan 8.190 nan 0.000 0.451 165 R N 0.088 120.611 120.500 0.039 0.000 2.081 165 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 165 R C 2.413 178.749 176.300 0.059 0.000 1.131 165 R CA 1.461 57.591 56.100 0.050 0.000 0.960 165 R CB -0.337 29.989 30.300 0.043 0.000 0.856 165 R HN 0.509 nan 8.270 nan 0.000 0.436 166 K N 0.272 120.700 120.400 0.048 0.000 2.057 166 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 166 K C 2.195 178.831 176.600 0.060 0.000 1.049 166 K CA 1.146 57.463 56.287 0.050 0.000 0.931 166 K CB -0.091 32.431 32.500 0.037 0.000 0.714 166 K HN 0.120 nan 8.250 nan 0.000 0.440 167 R N 0.842 121.373 120.500 0.052 0.000 2.091 167 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 167 R C 2.381 178.733 176.300 0.086 0.000 1.136 167 R CA 1.068 57.202 56.100 0.057 0.000 0.959 167 R CB -0.504 29.816 30.300 0.033 0.000 0.856 167 R HN 0.263 nan 8.270 nan 0.000 0.437 168 L N 0.874 122.149 121.223 0.087 0.000 2.046 168 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 168 L C 2.256 179.269 176.870 0.238 0.000 1.077 168 L CA 1.291 56.209 54.840 0.132 0.000 0.747 168 L CB -0.182 41.956 42.059 0.131 0.000 0.896 168 L HN 0.042 nan 8.230 nan 0.000 0.432 169 V N -0.168 119.856 119.914 0.184 0.000 2.295 169 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 169 V C 2.515 178.699 176.094 0.150 0.000 1.049 169 V CA 1.724 64.130 62.300 0.177 0.000 1.024 169 V CB -0.547 31.339 31.823 0.105 0.000 0.648 169 V HN 0.448 nan 8.190 nan 0.000 0.447 170 E N -0.622 119.644 120.200 0.110 0.000 2.118 170 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 170 E C 2.063 178.705 176.600 0.070 0.000 0.992 170 E CA 1.796 58.242 56.400 0.076 0.000 0.804 170 E CB -0.345 29.393 29.700 0.063 0.000 0.741 170 E HN 0.790 nan 8.360 nan 0.000 0.458 171 Y N 1.482 121.765 120.300 -0.028 0.000 2.114 171 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 171 Y C 2.362 178.196 175.900 -0.109 0.000 1.143 171 Y CA 1.918 59.957 58.100 -0.102 0.000 1.135 171 Y CB -0.345 37.999 38.460 -0.194 0.000 0.980 171 Y HN 0.137 nan 8.280 nan 0.000 0.499 172 H N -0.160 118.909 119.070 -0.002 0.000 2.423 172 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 172 H C 2.141 177.400 175.328 -0.115 0.000 1.075 172 H CA 1.769 57.764 56.048 -0.089 0.000 1.342 172 H CB -0.109 29.688 29.762 0.059 0.000 1.395 172 H HN 0.570 nan 8.280 nan 0.000 0.530 173 Q N -0.695 119.132 119.800 0.045 0.000 2.083 173 Q HA -0.059 4.281 4.340 -0.001 0.000 0.198 173 Q C 1.651 177.620 176.000 -0.051 0.000 0.969 173 Q CA 1.016 56.822 55.803 0.005 0.000 0.838 173 Q CB 0.345 29.096 28.738 0.021 0.000 0.900 173 Q HN 0.316 nan 8.270 nan 0.000 0.436 174 M N -2.087 117.457 119.600 -0.093 0.000 2.564 174 M HA 0.120 4.600 4.480 -0.001 0.000 0.254 174 M C 1.471 177.672 176.300 -0.164 0.000 1.299 174 M CA 0.843 56.082 55.300 -0.101 0.000 1.143 174 M CB 0.095 32.657 32.600 -0.062 0.000 1.427 174 M HN 0.003 nan 8.290 nan 0.000 0.538 175 T N 0.691 115.075 114.554 -0.283 0.000 3.056 175 T HA 0.280 4.630 4.350 -0.001 0.000 0.241 175 T C 1.940 176.372 174.700 -0.447 0.000 1.006 175 T CA 0.873 62.778 62.100 -0.325 0.000 1.115 175 T CB 0.055 68.776 68.868 -0.245 0.000 0.939 175 T HN 0.295 nan 8.240 nan 0.000 0.462 176 A N 2.537 124.888 122.820 -0.783 0.000 1.958 176 A HA -0.064 4.255 4.320 -0.001 0.000 0.221 176 A C -0.104 177.388 177.584 -0.153 0.000 1.178 176 A CA 1.492 53.218 52.037 -0.519 0.000 0.642 176 A CB -1.688 17.072 19.000 -0.401 0.000 0.816 176 A HN 0.364 nan 8.150 nan 0.000 0.453 177 P HA -0.102 nan 4.420 nan 0.000 0.223 177 P C 1.189 178.493 177.300 0.007 0.000 1.144 177 P CA 0.645 63.719 63.100 -0.043 0.000 0.783 177 P CB -0.150 31.515 31.700 -0.058 0.000 0.771 178 L N -1.588 119.633 121.223 -0.003 0.000 2.191 178 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 178 L C 2.221 179.260 176.870 0.282 0.000 1.103 178 L CA 1.015 55.912 54.840 0.095 0.000 0.769 178 L CB -0.635 41.492 42.059 0.114 0.000 0.908 178 L HN -0.012 nan 8.230 nan 0.000 0.438 179 I N -0.191 120.515 120.570 0.227 0.000 2.127 179 I HA -0.238 3.932 4.170 -0.001 0.000 0.241 179 I C 2.603 178.805 176.117 0.142 0.000 1.075 179 I CA 1.656 63.124 61.300 0.281 0.000 1.334 179 I CB -0.755 37.375 38.000 0.218 0.000 1.040 179 I HN 0.262 nan 8.210 nan 0.000 0.405 180 G N -0.548 108.297 108.800 0.075 0.000 2.402 180 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.216 180 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.216 180 G C 1.623 176.529 174.900 0.009 0.000 1.162 180 G CA 0.608 45.711 45.100 0.005 0.000 0.777 180 G HN 0.358 nan 8.290 nan 0.000 0.539 181 Y N 0.453 120.700 120.300 -0.089 0.000 2.097 181 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 181 Y C 2.508 178.286 175.900 -0.204 0.000 1.152 181 Y CA 1.823 59.806 58.100 -0.194 0.000 1.136 181 Y CB -0.249 38.023 38.460 -0.313 0.000 0.975 181 Y HN 0.236 nan 8.280 nan 0.000 0.498 182 Y N -0.722 119.749 120.300 0.285 0.000 2.457 182 Y HA -0.086 4.463 4.550 -0.000 0.000 0.292 182 Y C 2.706 178.654 175.900 0.079 0.000 1.125 182 Y CA 1.211 59.467 58.100 0.259 0.000 1.254 182 Y CB -0.578 38.148 38.460 0.443 0.000 1.012 182 Y HN 0.076 nan 8.280 nan 0.000 0.555 183 S N -0.130 115.528 115.700 -0.070 0.000 2.382 183 S HA -0.196 4.274 4.470 -0.001 0.000 0.228 183 S C 2.097 176.599 174.600 -0.164 0.000 1.027 183 S CA 1.244 59.227 58.200 -0.362 0.000 0.991 183 S CB -0.163 62.766 63.200 -0.452 0.000 0.823 183 S HN 0.385 nan 8.310 nan 0.000 0.469 184 K N 1.056 121.369 120.400 -0.145 0.000 2.057 184 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 184 K C 1.832 178.353 176.600 -0.133 0.000 1.049 184 K CA 1.117 57.312 56.287 -0.152 0.000 0.931 184 K CB -0.061 32.316 32.500 -0.206 0.000 0.714 184 K HN 0.187 nan 8.250 nan 0.000 0.440 185 E N 0.475 120.597 120.200 -0.130 0.000 2.085 185 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 185 E C 1.942 178.549 176.600 0.012 0.000 0.994 185 E CA 1.274 57.641 56.400 -0.055 0.000 0.801 185 E CB -0.275 29.464 29.700 0.065 0.000 0.743 185 E HN 0.423 nan 8.360 nan 0.000 0.453 186 A N 1.419 124.271 122.820 0.053 0.000 1.902 186 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 186 A C 1.988 179.568 177.584 -0.005 0.000 1.181 186 A CA 1.571 53.637 52.037 0.048 0.000 0.623 186 A CB -0.497 18.562 19.000 0.100 0.000 0.818 186 A HN 0.228 nan 8.150 nan 0.000 0.443 187 E N -0.421 119.757 120.200 -0.037 0.000 2.268 187 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 187 E C 1.739 178.315 176.600 -0.041 0.000 0.995 187 E CA 0.706 57.080 56.400 -0.044 0.000 0.836 187 E CB -0.176 29.486 29.700 -0.063 0.000 0.763 187 E HN 0.622 nan 8.360 nan 0.000 0.491 188 A N 0.140 122.934 122.820 -0.043 0.000 2.308 188 A HA 0.342 4.662 4.320 -0.001 0.000 0.217 188 A C 1.598 179.164 177.584 -0.029 0.000 1.216 188 A CA 0.547 52.560 52.037 -0.041 0.000 0.864 188 A CB -0.045 18.922 19.000 -0.055 0.000 0.902 188 A HN 0.269 nan 8.150 nan 0.000 0.499 189 G N -0.023 108.764 108.800 -0.023 0.000 2.147 189 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 189 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 189 G C 0.455 175.342 174.900 -0.021 0.000 1.005 189 G CA 0.588 45.675 45.100 -0.023 0.000 0.713 189 G HN 0.650 nan 8.290 nan 0.000 0.515 190 N N -1.013 117.682 118.700 -0.009 0.000 2.424 190 N HA 0.216 4.956 4.740 -0.001 0.000 0.178 190 N C 0.811 176.324 175.510 0.005 0.000 1.060 190 N CA 0.991 54.043 53.050 0.004 0.000 0.901 190 N CB 0.383 38.882 38.487 0.021 0.000 0.979 190 N HN 0.437 nan 8.380 nan 0.000 0.451 191 T N -0.449 114.104 114.554 -0.002 0.000 2.718 191 T HA 0.208 4.558 4.350 -0.001 0.000 0.306 191 T C -1.976 172.684 174.700 -0.066 0.000 1.485 191 T CA -0.779 61.294 62.100 -0.044 0.000 0.997 191 T CB 1.223 70.105 68.868 0.023 0.000 1.504 191 T HN -0.212 nan 8.240 nan 0.000 0.497 192 K N 1.419 121.709 120.400 -0.183 0.000 2.156 192 K HA 0.508 4.828 4.320 -0.001 0.000 0.271 192 K C -1.574 175.051 176.600 0.041 0.000 0.995 192 K CA -0.651 55.557 56.287 -0.132 0.000 0.890 192 K CB 1.377 33.642 32.500 -0.391 0.000 1.073 192 K HN 0.517 nan 8.250 nan 0.000 0.454 193 Y N 0.889 121.194 120.300 0.008 0.000 2.393 193 Y HA 0.540 5.089 4.550 -0.000 0.000 0.341 193 Y C -1.197 174.732 175.900 0.049 0.000 0.988 193 Y CA -0.606 57.521 58.100 0.044 0.000 1.078 193 Y CB 1.784 40.275 38.460 0.050 0.000 1.203 193 Y HN 0.686 nan 8.280 nan 0.000 0.453 194 A N 6.057 128.814 122.820 -0.105 0.000 2.488 194 A HA 0.576 4.895 4.320 -0.001 0.000 0.298 194 A C -1.764 175.736 177.584 -0.140 0.000 1.044 194 A CA -0.997 51.031 52.037 -0.015 0.000 0.693 194 A CB 1.471 20.454 19.000 -0.028 0.000 1.272 194 A HN 0.658 nan 8.150 nan 0.000 0.402 195 K N 1.793 122.191 120.400 -0.003 0.000 2.274 195 K HA 0.675 4.995 4.320 -0.001 0.000 0.262 195 K C -0.673 175.864 176.600 -0.104 0.000 0.961 195 K CA -0.493 55.776 56.287 -0.029 0.000 0.833 195 K CB 1.466 34.037 32.500 0.118 0.000 1.102 195 K HN 0.897 nan 8.250 nan 0.000 0.436 196 V N 0.089 119.875 119.914 -0.213 0.000 2.815 196 V HA 0.412 4.531 4.120 -0.001 0.000 0.314 196 V C -0.564 175.451 176.094 -0.131 0.000 1.064 196 V CA -0.977 61.196 62.300 -0.212 0.000 0.952 196 V CB 1.698 33.303 31.823 -0.362 0.000 1.020 196 V HN 0.806 nan 8.190 nan 0.000 0.439 197 D N 2.796 123.149 120.400 -0.078 0.000 2.402 197 D HA 0.327 4.967 4.640 -0.001 0.000 0.235 197 D C 1.192 177.481 176.300 -0.017 0.000 1.226 197 D CA 0.481 54.461 54.000 -0.033 0.000 0.918 197 D CB 0.975 41.759 40.800 -0.026 0.000 1.043 197 D HN 0.896 nan 8.370 nan 0.000 0.506 198 G N 2.431 111.243 108.800 0.020 0.000 2.956 198 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.207 198 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.207 198 G C 1.330 176.233 174.900 0.006 0.000 1.162 198 G CA 0.866 46.006 45.100 0.067 0.000 0.796 198 G HN 0.564 nan 8.290 nan 0.000 0.527 199 T N -1.865 112.675 114.554 -0.024 0.000 3.067 199 T HA 0.206 4.556 4.350 -0.001 0.000 0.257 199 T C 1.118 175.766 174.700 -0.086 0.000 1.105 199 T CA -0.029 62.031 62.100 -0.066 0.000 1.104 199 T CB 0.139 68.975 68.868 -0.054 0.000 0.925 199 T HN 0.189 nan 8.240 nan 0.000 0.498 200 K N 2.264 122.632 120.400 -0.054 0.000 2.276 200 K HA 0.318 4.638 4.320 -0.001 0.000 0.259 200 K C -2.532 174.031 176.600 -0.062 0.000 1.001 200 K CA -1.783 54.472 56.287 -0.052 0.000 0.927 200 K CB -0.084 32.398 32.500 -0.030 0.000 0.969 200 K HN 0.129 nan 8.250 nan 0.000 0.490 201 P HA -0.103 nan 4.420 nan 0.000 0.267 201 P C 0.829 178.133 177.300 0.006 0.000 1.201 201 P CA -0.071 63.006 63.100 -0.038 0.000 0.775 201 P CB 0.435 32.126 31.700 -0.015 0.000 0.854 202 V N 2.052 121.991 119.914 0.042 0.000 2.324 202 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 202 V C 2.320 178.467 176.094 0.089 0.000 1.060 202 V CA 2.747 65.112 62.300 0.110 0.000 1.042 202 V CB -1.682 30.244 31.823 0.172 0.000 0.650 202 V HN 0.709 nan 8.190 nan 0.000 0.450 203 A N -0.680 122.159 122.820 0.032 0.000 1.933 203 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 203 A C 2.193 179.752 177.584 -0.042 0.000 1.175 203 A CA 1.822 53.836 52.037 -0.039 0.000 0.628 203 A CB -0.424 18.554 19.000 -0.037 0.000 0.814 203 A HN 0.647 nan 8.150 nan 0.000 0.444 204 E N -0.415 119.775 120.200 -0.017 0.000 2.107 204 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 204 E C 1.933 178.525 176.600 -0.015 0.000 0.982 204 E CA 1.074 57.461 56.400 -0.022 0.000 0.809 204 E CB -0.178 29.511 29.700 -0.020 0.000 0.756 204 E HN 0.411 nan 8.360 nan 0.000 0.459 205 V N 1.414 121.336 119.914 0.014 0.000 2.427 205 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 205 V C 2.430 178.548 176.094 0.040 0.000 1.051 205 V CA 1.761 64.080 62.300 0.033 0.000 1.048 205 V CB -0.507 31.379 31.823 0.106 0.000 0.666 205 V HN 0.210 nan 8.190 nan 0.000 0.456 206 R N 0.432 120.957 120.500 0.043 0.000 2.081 206 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 206 R C 2.291 178.567 176.300 -0.041 0.000 1.131 206 R CA 1.747 57.847 56.100 0.000 0.000 0.960 206 R CB -0.427 29.742 30.300 -0.218 0.000 0.856 206 R HN 0.475 nan 8.270 nan 0.000 0.436 207 A N 1.117 123.902 122.820 -0.057 0.000 1.902 207 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 207 A C 1.646 179.206 177.584 -0.041 0.000 1.181 207 A CA 1.842 53.847 52.037 -0.052 0.000 0.623 207 A CB -0.499 18.470 19.000 -0.051 0.000 0.818 207 A HN 0.388 nan 8.150 nan 0.000 0.443 208 D N 0.082 120.456 120.400 -0.042 0.000 2.117 208 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 208 D C 1.883 178.141 176.300 -0.070 0.000 0.987 208 D CA 1.017 54.984 54.000 -0.056 0.000 0.829 208 D CB -0.332 40.426 40.800 -0.068 0.000 0.961 208 D HN 0.453 nan 8.370 nan 0.000 0.460 209 L N 0.343 121.527 121.223 -0.065 0.000 2.141 209 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 209 L C 2.323 179.160 176.870 -0.056 0.000 1.094 209 L CA 0.794 55.587 54.840 -0.078 0.000 0.763 209 L CB -0.176 41.871 42.059 -0.019 0.000 0.908 209 L HN -0.074 nan 8.230 nan 0.000 0.437 210 E N 0.596 120.787 120.200 -0.016 0.000 2.051 210 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 210 E C 2.146 178.740 176.600 -0.009 0.000 0.991 210 E CA 1.298 57.706 56.400 0.013 0.000 0.799 210 E CB 0.077 29.775 29.700 -0.004 0.000 0.748 210 E HN 0.227 nan 8.360 nan 0.000 0.449 211 K N -0.117 120.266 120.400 -0.027 0.000 2.044 211 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 211 K C 2.220 178.799 176.600 -0.035 0.000 1.049 211 K CA 1.617 57.889 56.287 -0.025 0.000 0.927 211 K CB -0.314 32.170 32.500 -0.026 0.000 0.713 211 K HN 0.193 nan 8.250 nan 0.000 0.443 212 I N 0.984 121.513 120.570 -0.068 0.000 2.179 212 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 212 I C 2.075 178.089 176.117 -0.171 0.000 1.088 212 I CA 1.269 62.515 61.300 -0.091 0.000 1.357 212 I CB -0.133 37.788 38.000 -0.131 0.000 1.051 212 I HN 0.107 nan 8.210 nan 0.000 0.409 213 L N 0.079 121.144 121.223 -0.263 0.000 2.418 213 L HA 0.210 4.550 4.340 -0.001 0.000 0.218 213 L C 1.228 178.014 176.870 -0.141 0.000 1.125 213 L CA 0.224 54.806 54.840 -0.429 0.000 0.835 213 L CB -0.885 40.855 42.059 -0.531 0.000 0.953 213 L HN 0.461 nan 8.230 nan 0.000 0.454 214 G N 0.000 108.789 108.800 -0.019 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 214 G CA 0.000 45.130 45.100 0.050 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925