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 2a38_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTTQAPTFTQ PLQSVVVLEG STATFEAHIS GFPVPEVSWF RDGQVISTST DATA SEQUENCE LPGVQISFSD GRAKLTIPAV TKANSGRYSL KATNGSGQAT STAELLVKAE DATA SEQUENCE TAPPNFVQRL QSMTVRQGSQ VRLQVRVTGI PTPVVKFYRD GAEIQSSLDF DATA SEQUENCE QISQEGDLYS LLIAEAYPED SGTYSVNATN SVGRATSTAE LLVQ 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 0.000 176.390 176.300 0.149 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.355 32.600 -0.408 0.000 1.302 2 T N 1.691 116.284 114.554 0.065 0.000 2.913 2 T HA 0.434 4.784 4.350 -0.001 0.000 0.297 2 T C -0.046 174.800 174.700 0.243 0.000 1.029 2 T CA -0.400 61.763 62.100 0.105 0.000 1.104 2 T CB 0.631 69.521 68.868 0.038 0.000 0.964 2 T HN 0.647 nan 8.240 nan 0.000 0.532 3 T N 1.482 116.143 114.554 0.178 0.000 2.875 3 T HA 0.554 4.904 4.350 -0.001 0.000 0.284 3 T C -0.671 174.096 174.700 0.111 0.000 0.995 3 T CA -0.943 61.260 62.100 0.170 0.000 1.060 3 T CB 1.375 70.284 68.868 0.069 0.000 0.967 3 T HN 0.402 nan 8.240 nan 0.000 0.476 4 Q N 1.003 120.870 119.800 0.111 0.000 2.289 4 Q HA 0.547 4.887 4.340 -0.001 0.000 0.270 4 Q C -0.627 175.392 176.000 0.031 0.000 1.038 4 Q CA -0.665 55.175 55.803 0.063 0.000 0.812 4 Q CB 2.411 31.191 28.738 0.071 0.000 1.300 4 Q HN 1.073 nan 8.270 nan 0.000 0.427 5 A N 4.343 127.166 122.820 0.005 0.000 2.448 5 A HA 0.474 4.793 4.320 -0.001 0.000 0.239 5 A C -2.213 175.349 177.584 -0.037 0.000 1.080 5 A CA -0.611 51.413 52.037 -0.021 0.000 0.779 5 A CB -0.394 18.593 19.000 -0.022 0.000 1.026 5 A HN 0.381 nan 8.150 nan 0.000 0.499 6 P HA 0.376 nan 4.420 nan 0.000 0.274 6 P C -0.248 176.960 177.300 -0.154 0.000 1.231 6 P CA 0.150 63.167 63.100 -0.139 0.000 0.790 6 P CB 1.025 32.602 31.700 -0.206 0.000 0.951 7 T N -1.493 112.934 114.554 -0.212 0.000 2.868 7 T HA 0.621 4.970 4.350 -0.001 0.000 0.306 7 T C -1.232 173.302 174.700 -0.275 0.000 1.224 7 T CA -0.679 61.336 62.100 -0.141 0.000 1.012 7 T CB 0.533 69.389 68.868 -0.020 0.000 1.221 7 T HN -0.035 nan 8.240 nan 0.000 0.499 8 F N 2.123 122.076 119.950 0.006 0.000 2.391 8 F HA 0.395 4.921 4.527 -0.001 0.000 0.359 8 F C 2.042 177.864 175.800 0.036 0.000 1.122 8 F CA -0.651 57.364 58.000 0.025 0.000 1.120 8 F CB 1.772 40.774 39.000 0.005 0.000 1.142 8 F HN 0.896 nan 8.300 nan 0.000 0.483 9 T N -0.862 113.796 114.554 0.172 0.000 3.088 9 T HA 0.055 4.405 4.350 -0.001 0.000 0.259 9 T C 0.416 175.171 174.700 0.093 0.000 1.122 9 T CA 0.534 62.703 62.100 0.115 0.000 1.095 9 T CB -0.109 68.817 68.868 0.096 0.000 0.930 9 T HN 0.600 nan 8.240 nan 0.000 0.508 10 Q N 1.819 121.712 119.800 0.156 0.000 2.709 10 Q HA 0.316 4.656 4.340 -0.001 0.000 0.232 10 Q C -2.996 173.113 176.000 0.182 0.000 0.856 10 Q CA -1.868 53.980 55.803 0.074 0.000 0.788 10 Q CB 2.874 31.530 28.738 -0.137 0.000 1.386 10 Q HN 0.271 nan 8.270 nan 0.000 0.453 11 P HA 0.095 nan 4.420 nan 0.000 0.274 11 P C -0.066 177.227 177.300 -0.012 0.000 1.246 11 P CA -0.388 62.698 63.100 -0.023 0.000 0.795 11 P CB 1.251 32.910 31.700 -0.068 0.000 1.006 12 L N 1.264 122.425 121.223 -0.104 0.000 2.514 12 L HA 0.008 4.348 4.340 -0.001 0.000 0.280 12 L C 1.155 178.080 176.870 0.092 0.000 1.223 12 L CA 0.531 55.398 54.840 0.045 0.000 0.864 12 L CB -0.180 41.861 42.059 -0.030 0.000 1.118 12 L HN 0.335 nan 8.230 nan 0.000 0.494 13 Q N 1.972 121.884 119.800 0.187 0.000 2.312 13 Q HA 0.282 4.621 4.340 -0.001 0.000 0.263 13 Q C -0.198 175.937 176.000 0.225 0.000 0.995 13 Q CA -0.511 55.380 55.803 0.146 0.000 0.853 13 Q CB 2.034 30.831 28.738 0.098 0.000 1.300 13 Q HN 0.736 nan 8.270 nan 0.000 0.448 14 S N 0.344 116.147 115.700 0.172 0.000 2.573 14 S HA 0.327 4.796 4.470 -0.001 0.000 0.277 14 S C 0.149 174.803 174.600 0.091 0.000 1.346 14 S CA -0.667 57.655 58.200 0.202 0.000 1.034 14 S CB 1.026 64.305 63.200 0.131 0.000 0.879 14 S HN 0.454 nan 8.310 nan 0.000 0.528 15 V N 2.995 122.911 119.914 0.005 0.000 2.656 15 V HA 0.677 4.797 4.120 -0.001 0.000 0.307 15 V C -0.900 175.128 176.094 -0.110 0.000 1.051 15 V CA -0.749 61.457 62.300 -0.157 0.000 0.893 15 V CB 1.904 33.441 31.823 -0.478 0.000 0.999 15 V HN 0.911 nan 8.190 nan 0.000 0.426 16 V N 6.972 126.836 119.914 -0.084 0.000 2.398 16 V HA 0.670 4.790 4.120 -0.001 0.000 0.286 16 V C -0.062 175.986 176.094 -0.076 0.000 1.026 16 V CA -0.199 62.068 62.300 -0.055 0.000 0.868 16 V CB 1.489 33.294 31.823 -0.029 0.000 0.982 16 V HN 0.842 nan 8.190 nan 0.000 0.443 17 V N 6.275 126.148 119.914 -0.068 0.000 3.078 17 V HA 0.645 4.765 4.120 -0.001 0.000 0.311 17 V C -1.251 174.817 176.094 -0.043 0.000 1.138 17 V CA -0.850 61.407 62.300 -0.071 0.000 1.007 17 V CB 2.393 34.154 31.823 -0.103 0.000 1.045 17 V HN 0.696 nan 8.190 nan 0.000 0.432 18 L N 3.231 124.430 121.223 -0.039 0.000 2.326 18 L HA 0.473 4.812 4.340 -0.001 0.000 0.278 18 L C 0.462 177.318 176.870 -0.023 0.000 1.092 18 L CA 0.338 55.163 54.840 -0.026 0.000 0.810 18 L CB 1.137 43.182 42.059 -0.024 0.000 1.153 18 L HN 0.889 nan 8.230 nan 0.000 0.439 19 E N 3.245 123.436 120.200 -0.014 0.000 2.529 19 E HA 0.243 4.592 4.350 -0.001 0.000 0.259 19 E C 1.008 177.601 176.600 -0.012 0.000 0.966 19 E CA 1.025 57.419 56.400 -0.009 0.000 0.937 19 E CB 0.153 29.852 29.700 -0.002 0.000 0.923 19 E HN 0.864 nan 8.360 nan 0.000 0.468 20 G N 2.974 111.767 108.800 -0.013 0.000 2.195 20 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.246 20 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.246 20 G C 0.287 175.173 174.900 -0.022 0.000 0.984 20 G CA 0.207 45.298 45.100 -0.014 0.000 0.633 20 G HN 0.590 nan 8.290 nan 0.000 0.525 21 S N -0.086 115.596 115.700 -0.030 0.000 2.713 21 S HA 0.707 5.177 4.470 -0.001 0.000 0.277 21 S C 0.421 174.988 174.600 -0.054 0.000 1.168 21 S CA 0.175 58.352 58.200 -0.039 0.000 0.994 21 S CB 1.315 64.489 63.200 -0.043 0.000 1.054 21 S HN 0.384 nan 8.310 nan 0.000 0.555 22 T N 1.922 116.439 114.554 -0.062 0.000 2.845 22 T HA 0.632 4.982 4.350 -0.001 0.000 0.288 22 T C -0.294 174.337 174.700 -0.115 0.000 0.980 22 T CA -0.364 61.688 62.100 -0.080 0.000 1.071 22 T CB 1.074 69.901 68.868 -0.067 0.000 0.941 22 T HN 0.662 nan 8.240 nan 0.000 0.487 23 A N 2.542 125.267 122.820 -0.159 0.000 2.355 23 A HA 0.756 5.076 4.320 -0.001 0.000 0.317 23 A C -0.155 177.259 177.584 -0.283 0.000 1.094 23 A CA -0.723 51.163 52.037 -0.252 0.000 0.764 23 A CB 1.315 20.120 19.000 -0.326 0.000 1.230 23 A HN 0.694 nan 8.150 nan 0.000 0.448 24 T N 1.992 116.358 114.554 -0.313 0.000 2.841 24 T HA 0.573 4.923 4.350 -0.001 0.000 0.285 24 T C -0.987 173.555 174.700 -0.264 0.000 0.991 24 T CA 0.056 62.017 62.100 -0.230 0.000 0.966 24 T CB 0.361 69.162 68.868 -0.111 0.000 0.962 24 T HN 0.383 nan 8.240 nan 0.000 0.438 25 F N 1.902 121.789 119.950 -0.105 0.000 2.425 25 F HA 0.617 5.144 4.527 -0.000 0.000 0.331 25 F C 0.725 176.619 175.800 0.158 0.000 1.085 25 F CA -0.662 57.352 58.000 0.024 0.000 1.028 25 F CB 1.456 40.482 39.000 0.044 0.000 1.177 25 F HN 0.422 nan 8.300 nan 0.000 0.487 26 E N 1.726 122.205 120.200 0.466 0.000 2.366 26 E HA 0.764 5.114 4.350 -0.001 0.000 0.278 26 E C -1.965 174.881 176.600 0.410 0.000 0.923 26 E CA -0.845 55.806 56.400 0.417 0.000 0.761 26 E CB 2.322 32.192 29.700 0.284 0.000 1.231 26 E HN 0.727 nan 8.360 nan 0.000 0.443 27 A N 3.324 126.404 122.820 0.433 0.000 2.587 27 A HA 0.571 4.891 4.320 -0.001 0.000 0.293 27 A C -1.705 176.182 177.584 0.504 0.000 1.087 27 A CA -0.590 51.707 52.037 0.433 0.000 0.692 27 A CB 1.378 20.599 19.000 0.367 0.000 1.291 27 A HN 0.689 nan 8.150 nan 0.000 0.407 28 H N 0.608 119.836 119.070 0.262 0.000 2.505 28 H HA 0.562 5.118 4.556 -0.001 0.000 0.338 28 H C -1.029 174.384 175.328 0.142 0.000 1.057 28 H CA -0.305 55.858 56.048 0.193 0.000 1.202 28 H CB 1.565 31.407 29.762 0.132 0.000 1.466 28 H HN 0.488 nan 8.280 nan 0.000 0.499 29 I N 2.302 122.968 120.570 0.161 0.000 2.530 29 I HA 0.215 4.385 4.170 -0.001 0.000 0.297 29 I C 0.087 176.208 176.117 0.007 0.000 1.011 29 I CA -0.549 60.714 61.300 -0.062 0.000 1.107 29 I CB 1.939 39.855 38.000 -0.140 0.000 1.285 29 I HN 0.498 nan 8.210 nan 0.000 0.436 30 S N 3.495 119.159 115.700 -0.061 0.000 2.570 30 S HA 1.012 5.482 4.470 -0.001 0.000 0.286 30 S C -0.529 174.062 174.600 -0.014 0.000 1.099 30 S CA -0.398 57.803 58.200 0.002 0.000 0.913 30 S CB 2.416 65.626 63.200 0.016 0.000 1.085 30 S HN 1.215 nan 8.310 nan 0.000 0.480 31 G N 0.326 109.156 108.800 0.050 0.000 2.352 31 G HA2 0.424 4.384 3.960 -0.001 0.000 0.302 31 G HA3 0.424 4.384 3.960 -0.001 0.000 0.302 31 G C -2.115 172.902 174.900 0.195 0.000 1.370 31 G CA -0.630 44.512 45.100 0.069 0.000 0.918 31 G HN 1.400 nan 8.290 nan 0.000 0.610 32 F N 0.662 120.601 119.950 -0.018 0.000 2.639 32 F HA 0.629 5.155 4.527 -0.001 0.000 0.326 32 F C -2.576 173.218 175.800 -0.010 0.000 1.150 32 F CA -1.391 56.603 58.000 -0.009 0.000 1.057 32 F CB 2.393 41.388 39.000 -0.008 0.000 1.300 32 F HN 0.423 nan 8.300 nan 0.000 0.486 33 P HA 0.091 nan 4.420 nan 0.000 0.271 33 P C -0.758 176.388 177.300 -0.256 0.000 1.238 33 P CA -0.221 62.334 63.100 -0.907 0.000 0.794 33 P CB 0.493 31.826 31.700 -0.611 0.000 0.959 34 V N 3.410 123.270 119.914 -0.090 0.000 2.509 34 V HA -0.021 4.099 4.120 -0.001 0.000 0.297 34 V C -1.742 174.377 176.094 0.041 0.000 1.014 34 V CA -0.494 61.846 62.300 0.066 0.000 1.127 34 V CB -0.726 31.163 31.823 0.110 0.000 0.925 34 V HN 0.604 nan 8.190 nan 0.000 0.480 35 P HA 0.136 nan 4.420 nan 0.000 0.269 35 P C -0.325 176.959 177.300 -0.027 0.000 1.217 35 P CA -0.139 62.939 63.100 -0.037 0.000 0.783 35 P CB 0.504 32.133 31.700 -0.118 0.000 0.898 36 E N 0.374 120.528 120.200 -0.077 0.000 2.174 36 E HA 0.358 4.708 4.350 -0.001 0.000 0.282 36 E C -0.350 176.138 176.600 -0.187 0.000 0.992 36 E CA -0.918 55.439 56.400 -0.072 0.000 0.803 36 E CB 1.274 30.956 29.700 -0.030 0.000 1.090 36 E HN 0.247 nan 8.360 nan 0.000 0.396 37 V N -0.003 119.730 119.914 -0.301 0.000 2.881 37 V HA 0.822 4.942 4.120 -0.001 0.000 0.316 37 V C -0.340 175.651 176.094 -0.172 0.000 1.070 37 V CA -0.489 61.591 62.300 -0.367 0.000 0.976 37 V CB 1.949 33.321 31.823 -0.752 0.000 1.038 37 V HN 0.542 nan 8.190 nan 0.000 0.446 38 S N 2.267 117.883 115.700 -0.140 0.000 2.543 38 S HA 0.655 5.125 4.470 -0.001 0.000 0.271 38 S C -1.838 172.755 174.600 -0.012 0.000 1.148 38 S CA -0.580 57.621 58.200 0.002 0.000 0.914 38 S CB 1.140 64.419 63.200 0.132 0.000 1.096 38 S HN 0.800 nan 8.310 nan 0.000 0.471 39 W N 3.557 124.843 121.300 -0.024 0.000 2.438 39 W HA 0.713 5.373 4.660 -0.000 0.000 0.324 39 W C -0.700 175.721 176.519 -0.162 0.000 1.119 39 W CA -0.469 56.895 57.345 0.031 0.000 1.221 39 W CB 0.744 30.212 29.460 0.014 0.000 1.253 39 W HN 0.449 nan 8.180 nan 0.000 0.555 40 F N 1.714 121.776 119.950 0.187 0.000 2.576 40 F HA 0.603 5.130 4.527 -0.001 0.000 0.313 40 F C -0.080 175.721 175.800 0.001 0.000 1.078 40 F CA -1.426 56.614 58.000 0.068 0.000 0.921 40 F CB 2.267 41.263 39.000 -0.007 0.000 1.232 40 F HN 0.192 nan 8.300 nan 0.000 0.459 41 R N 2.044 122.588 120.500 0.073 0.000 2.522 41 R HA 0.345 4.685 4.340 -0.001 0.000 0.283 41 R C -1.036 175.222 176.300 -0.069 0.000 1.074 41 R CA -0.388 55.629 56.100 -0.139 0.000 0.925 41 R CB 1.292 31.429 30.300 -0.272 0.000 1.205 41 R HN 0.679 nan 8.270 nan 0.000 0.436 42 D N 3.483 123.830 120.400 -0.089 0.000 2.689 42 D HA -0.177 4.463 4.640 -0.001 0.000 0.237 42 D C 0.696 177.005 176.300 0.016 0.000 1.148 42 D CA 2.235 56.210 54.000 -0.043 0.000 0.656 42 D CB -0.835 39.936 40.800 -0.049 0.000 1.050 42 D HN 1.174 nan 8.370 nan 0.000 0.426 43 G N -0.484 108.353 108.800 0.060 0.000 2.270 43 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.268 43 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.268 43 G C 0.258 175.293 174.900 0.225 0.000 0.982 43 G CA 1.029 46.199 45.100 0.115 0.000 0.628 43 G HN 0.522 nan 8.290 nan 0.000 0.544 44 Q N -0.010 119.882 119.800 0.153 0.000 2.257 44 Q HA 0.622 4.962 4.340 -0.001 0.000 0.262 44 Q C 0.600 176.546 176.000 -0.091 0.000 0.997 44 Q CA -0.732 55.121 55.803 0.083 0.000 0.873 44 Q CB 2.042 30.789 28.738 0.015 0.000 1.312 44 Q HN 0.227 nan 8.270 nan 0.000 0.450 45 V N 2.324 122.036 119.914 -0.337 0.000 2.872 45 V HA 0.052 4.172 4.120 -0.001 0.000 0.307 45 V C 0.711 176.619 176.094 -0.311 0.000 1.072 45 V CA 0.210 62.080 62.300 -0.717 0.000 1.148 45 V CB 0.161 31.649 31.823 -0.558 0.000 0.954 45 V HN 0.560 nan 8.190 nan 0.000 0.490 46 I N 4.228 124.654 120.570 -0.240 0.000 2.365 46 I HA 0.503 4.673 4.170 -0.001 0.000 0.291 46 I C 0.290 176.376 176.117 -0.051 0.000 1.004 46 I CA 0.373 61.633 61.300 -0.068 0.000 1.311 46 I CB 1.469 39.493 38.000 0.040 0.000 1.401 46 I HN 0.865 nan 8.210 nan 0.000 0.491 47 S N 1.288 116.966 115.700 -0.035 0.000 2.596 47 S HA 0.271 4.741 4.470 -0.001 0.000 0.270 47 S C 0.540 175.130 174.600 -0.018 0.000 1.155 47 S CA -0.264 57.921 58.200 -0.026 0.000 0.827 47 S CB 1.454 64.636 63.200 -0.029 0.000 1.130 47 S HN 0.696 nan 8.310 nan 0.000 0.467 48 T N -0.401 114.144 114.554 -0.015 0.000 2.929 48 T HA -0.073 4.276 4.350 -0.001 0.000 0.271 48 T C 1.631 176.326 174.700 -0.008 0.000 1.085 48 T CA 1.668 63.760 62.100 -0.012 0.000 1.125 48 T CB -0.869 67.992 68.868 -0.010 0.000 0.874 48 T HN 0.530 nan 8.240 nan 0.000 0.494 49 S N 0.777 116.472 115.700 -0.009 0.000 2.428 49 S HA -0.024 4.446 4.470 -0.001 0.000 0.230 49 S C 2.177 176.773 174.600 -0.007 0.000 1.014 49 S CA 1.287 59.482 58.200 -0.007 0.000 0.957 49 S CB -0.419 62.776 63.200 -0.009 0.000 0.784 49 S HN 0.687 nan 8.310 nan 0.000 0.499 50 T N 0.022 114.571 114.554 -0.009 0.000 3.023 50 T HA 0.286 4.635 4.350 -0.001 0.000 0.249 50 T C -0.162 174.542 174.700 0.006 0.000 1.050 50 T CA 0.133 62.230 62.100 -0.005 0.000 1.088 50 T CB 0.001 68.860 68.868 -0.015 0.000 0.946 50 T HN 0.147 nan 8.240 nan 0.000 0.480 51 L N 2.920 124.148 121.223 0.008 0.000 2.485 51 L HA 0.552 4.892 4.340 -0.001 0.000 0.260 51 L C -2.859 174.015 176.870 0.006 0.000 0.998 51 L CA -2.427 52.424 54.840 0.020 0.000 0.883 51 L CB 1.632 43.717 42.059 0.043 0.000 1.196 51 L HN -0.174 nan 8.230 nan 0.000 0.443 52 P HA 0.232 nan 4.420 nan 0.000 0.261 52 P C 0.868 178.164 177.300 -0.008 0.000 1.173 52 P CA 1.363 64.462 63.100 -0.002 0.000 0.760 52 P CB 0.592 32.292 31.700 0.001 0.000 0.783 53 G N 1.709 110.502 108.800 -0.013 0.000 2.184 53 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 53 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 53 G C 0.324 175.206 174.900 -0.031 0.000 0.975 53 G CA 0.027 45.115 45.100 -0.019 0.000 0.642 53 G HN 0.677 nan 8.290 nan 0.000 0.536 54 V N 1.113 121.006 119.914 -0.034 0.000 2.599 54 V HA 0.375 4.495 4.120 -0.001 0.000 0.300 54 V C 0.516 176.568 176.094 -0.069 0.000 1.034 54 V CA 0.559 62.824 62.300 -0.059 0.000 1.115 54 V CB 1.082 32.870 31.823 -0.058 0.000 0.934 54 V HN 0.433 nan 8.190 nan 0.000 0.485 55 Q N 6.859 126.604 119.800 -0.092 0.000 2.348 55 Q HA 0.556 4.896 4.340 -0.001 0.000 0.265 55 Q C -0.938 174.991 176.000 -0.118 0.000 0.998 55 Q CA -0.292 55.464 55.803 -0.078 0.000 0.831 55 Q CB 2.129 30.832 28.738 -0.058 0.000 1.251 55 Q HN 0.702 nan 8.270 nan 0.000 0.456 56 I N 1.614 122.134 120.570 -0.083 0.000 2.530 56 I HA 0.488 4.658 4.170 -0.001 0.000 0.297 56 I C -0.146 176.004 176.117 0.056 0.000 1.011 56 I CA -0.604 60.650 61.300 -0.077 0.000 1.107 56 I CB 2.038 40.001 38.000 -0.061 0.000 1.285 56 I HN 0.572 nan 8.210 nan 0.000 0.436 57 S N 4.858 120.647 115.700 0.148 0.000 2.537 57 S HA 0.712 5.182 4.470 -0.001 0.000 0.270 57 S C -1.353 173.459 174.600 0.355 0.000 1.142 57 S CA -0.681 57.637 58.200 0.196 0.000 0.870 57 S CB 2.340 65.607 63.200 0.112 0.000 1.112 57 S HN 0.479 nan 8.310 nan 0.000 0.466 58 F N 1.872 121.892 119.950 0.117 0.000 2.730 58 F HA 0.760 5.286 4.527 -0.001 0.000 0.335 58 F C -0.856 174.976 175.800 0.053 0.000 1.212 58 F CA -0.181 57.882 58.000 0.105 0.000 1.016 58 F CB 1.698 40.767 39.000 0.115 0.000 1.290 58 F HN 0.918 nan 8.300 nan 0.000 0.495 59 S N 4.402 119.852 115.700 -0.417 0.000 2.566 59 S HA 0.486 4.955 4.470 -0.001 0.000 0.273 59 S C -1.279 173.076 174.600 -0.409 0.000 1.157 59 S CA -0.443 57.501 58.200 -0.427 0.000 0.938 59 S CB 0.989 64.085 63.200 -0.173 0.000 1.087 59 S HN 0.692 nan 8.310 nan 0.000 0.474 60 D N 2.819 122.981 120.400 -0.397 0.000 2.699 60 D HA -0.104 4.535 4.640 -0.001 0.000 0.239 60 D C 0.883 177.041 176.300 -0.237 0.000 1.136 60 D CA 1.995 55.843 54.000 -0.253 0.000 0.668 60 D CB -1.364 39.343 40.800 -0.155 0.000 1.060 60 D HN 1.493 nan 8.370 nan 0.000 0.429 61 G N -0.011 108.599 108.800 -0.317 0.000 2.233 61 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.270 61 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.270 61 G C 0.308 175.241 174.900 0.055 0.000 1.011 61 G CA 0.588 45.680 45.100 -0.014 0.000 0.762 61 G HN 0.635 nan 8.290 nan 0.000 0.511 62 R N -0.097 120.374 120.500 -0.050 0.000 2.451 62 R HA 0.662 5.001 4.340 -0.001 0.000 0.307 62 R C -0.015 176.461 176.300 0.294 0.000 0.965 62 R CA 0.111 56.194 56.100 -0.028 0.000 0.865 62 R CB 1.014 31.173 30.300 -0.236 0.000 1.174 62 R HN 0.535 nan 8.270 nan 0.000 0.455 63 A N 4.180 127.264 122.820 0.439 0.000 2.337 63 A HA 0.630 4.950 4.320 -0.001 0.000 0.329 63 A C -0.966 176.956 177.584 0.562 0.000 1.146 63 A CA -0.679 51.702 52.037 0.573 0.000 0.800 63 A CB 1.069 20.334 19.000 0.443 0.000 1.220 63 A HN 0.708 nan 8.150 nan 0.000 0.472 64 K N 0.749 121.459 120.400 0.518 0.000 2.464 64 K HA 0.608 4.928 4.320 -0.001 0.000 0.253 64 K C -1.935 174.640 176.600 -0.042 0.000 0.933 64 K CA -0.612 55.852 56.287 0.294 0.000 0.801 64 K CB 2.609 35.199 32.500 0.149 0.000 1.271 64 K HN 0.509 nan 8.250 nan 0.000 0.430 65 L N 1.236 122.238 121.223 -0.368 0.000 2.404 65 L HA 0.431 4.770 4.340 -0.001 0.000 0.272 65 L C -1.355 175.328 176.870 -0.311 0.000 0.980 65 L CA 0.109 54.534 54.840 -0.692 0.000 0.836 65 L CB 2.180 43.326 42.059 -1.522 0.000 1.238 65 L HN 0.547 nan 8.230 nan 0.000 0.408 66 T N 6.370 120.786 114.554 -0.229 0.000 2.770 66 T HA 0.580 4.929 4.350 -0.001 0.000 0.283 66 T C -0.160 174.453 174.700 -0.146 0.000 0.988 66 T CA -0.126 61.879 62.100 -0.158 0.000 0.957 66 T CB 0.755 69.559 68.868 -0.106 0.000 0.930 66 T HN 0.387 nan 8.240 nan 0.000 0.443 67 I N 5.900 126.384 120.570 -0.144 0.000 2.321 67 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 67 I C -1.615 174.452 176.117 -0.083 0.000 0.998 67 I CA -2.602 58.634 61.300 -0.106 0.000 1.227 67 I CB 1.985 39.918 38.000 -0.112 0.000 1.368 67 I HN 0.385 nan 8.210 nan 0.000 0.466 68 P HA -0.166 nan 4.420 nan 0.000 0.205 68 P C -0.031 177.245 177.300 -0.040 0.000 1.164 68 P CA 1.082 64.155 63.100 -0.044 0.000 0.938 68 P CB 0.285 31.966 31.700 -0.031 0.000 0.777 69 A N -0.728 122.075 122.820 -0.029 0.000 2.664 69 A HA 0.386 4.706 4.320 -0.001 0.000 0.338 69 A C -0.532 177.042 177.584 -0.017 0.000 1.280 69 A CA -0.558 51.465 52.037 -0.023 0.000 0.809 69 A CB 0.042 19.032 19.000 -0.015 0.000 1.114 69 A HN -0.057 nan 8.150 nan 0.000 0.479 70 V N 3.006 122.905 119.914 -0.026 0.000 2.584 70 V HA 0.178 4.297 4.120 -0.001 0.000 0.303 70 V C 1.197 177.293 176.094 0.002 0.000 1.035 70 V CA 1.393 63.685 62.300 -0.014 0.000 1.172 70 V CB 0.428 32.230 31.823 -0.035 0.000 0.896 70 V HN 0.969 nan 8.190 nan 0.000 0.486 71 T N 2.091 116.657 114.554 0.021 0.000 2.950 71 T HA 0.463 4.812 4.350 -0.001 0.000 0.288 71 T C 0.731 175.452 174.700 0.035 0.000 1.035 71 T CA -0.918 61.196 62.100 0.023 0.000 1.028 71 T CB 1.672 70.554 68.868 0.025 0.000 1.109 71 T HN 0.367 nan 8.240 nan 0.000 0.514 72 K N 0.931 121.349 120.400 0.030 0.000 2.211 72 K HA 0.058 4.378 4.320 -0.001 0.000 0.204 72 K C 2.209 178.837 176.600 0.048 0.000 1.047 72 K CA 1.633 57.941 56.287 0.035 0.000 0.935 72 K CB -0.977 31.539 32.500 0.026 0.000 0.728 72 K HN 0.765 nan 8.250 nan 0.000 0.452 73 A N 0.007 122.855 122.820 0.046 0.000 2.066 73 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 73 A C 1.545 179.178 177.584 0.080 0.000 1.157 73 A CA 1.468 53.535 52.037 0.051 0.000 0.670 73 A CB -0.492 18.531 19.000 0.038 0.000 0.804 73 A HN 0.500 nan 8.150 nan 0.000 0.453 74 N N 0.436 119.200 118.700 0.107 0.000 2.494 74 N HA -0.024 4.715 4.740 -0.001 0.000 0.182 74 N C 0.635 176.309 175.510 0.274 0.000 1.076 74 N CA 0.391 53.557 53.050 0.193 0.000 0.908 74 N CB 0.012 38.594 38.487 0.159 0.000 0.967 74 N HN 0.548 nan 8.380 nan 0.000 0.449 75 S N -0.005 115.802 115.700 0.178 0.000 2.584 75 S HA 0.564 5.034 4.470 -0.001 0.000 0.270 75 S C 0.746 175.465 174.600 0.200 0.000 1.346 75 S CA 0.011 58.327 58.200 0.192 0.000 1.018 75 S CB 1.263 64.530 63.200 0.111 0.000 0.899 75 S HN 0.400 nan 8.310 nan 0.000 0.542 76 G N 1.461 110.395 108.800 0.223 0.000 2.318 76 G HA2 0.034 3.994 3.960 -0.001 0.000 0.367 76 G HA3 0.034 3.994 3.960 -0.001 0.000 0.367 76 G C -1.207 173.814 174.900 0.201 0.000 1.260 76 G CA -1.121 44.066 45.100 0.143 0.000 1.055 76 G HN 0.863 nan 8.290 nan 0.000 0.484 77 R N -0.623 119.903 120.500 0.042 0.000 2.441 77 R HA 0.584 4.923 4.340 -0.001 0.000 0.284 77 R C -1.150 175.048 176.300 -0.170 0.000 1.070 77 R CA -0.076 56.040 56.100 0.027 0.000 1.047 77 R CB 0.748 31.034 30.300 -0.023 0.000 1.016 77 R HN 0.460 nan 8.270 nan 0.000 0.477 78 Y N -0.451 119.800 120.300 -0.082 0.000 2.477 78 Y HA 0.331 4.881 4.550 -0.000 0.000 0.347 78 Y C -0.134 175.686 175.900 -0.132 0.000 0.981 78 Y CA -0.538 57.489 58.100 -0.122 0.000 1.033 78 Y CB 2.636 40.873 38.460 -0.372 0.000 1.245 78 Y HN 0.527 nan 8.280 nan 0.000 0.455 79 S N 2.497 118.255 115.700 0.096 0.000 2.599 79 S HA 0.709 5.179 4.470 -0.001 0.000 0.294 79 S C -1.955 172.629 174.600 -0.028 0.000 1.094 79 S CA -0.687 57.505 58.200 -0.012 0.000 0.931 79 S CB 2.154 65.329 63.200 -0.041 0.000 1.093 79 S HN 0.468 nan 8.310 nan 0.000 0.488 80 L N 2.163 123.221 121.223 -0.274 0.000 2.381 80 L HA 0.600 4.939 4.340 -0.001 0.000 0.274 80 L C -1.167 175.594 176.870 -0.182 0.000 0.988 80 L CA -0.191 54.361 54.840 -0.481 0.000 0.824 80 L CB 1.169 42.718 42.059 -0.850 0.000 1.263 80 L HN 0.550 nan 8.230 nan 0.000 0.410 81 K N 4.071 124.412 120.400 -0.097 0.000 2.244 81 K HA 0.849 5.169 4.320 -0.001 0.000 0.260 81 K C -1.087 175.472 176.600 -0.068 0.000 0.951 81 K CA -0.658 55.604 56.287 -0.041 0.000 0.826 81 K CB 1.897 34.343 32.500 -0.090 0.000 1.108 81 K HN 0.736 nan 8.250 nan 0.000 0.433 82 A N 2.393 125.170 122.820 -0.072 0.000 2.318 82 A HA 0.619 4.939 4.320 -0.001 0.000 0.317 82 A C -0.748 176.749 177.584 -0.145 0.000 1.159 82 A CA -0.529 51.386 52.037 -0.204 0.000 0.799 82 A CB 1.165 19.925 19.000 -0.400 0.000 1.194 82 A HN 0.589 nan 8.150 nan 0.000 0.479 83 T N 2.527 117.007 114.554 -0.125 0.000 2.893 83 T HA 0.699 5.048 4.350 -0.001 0.000 0.293 83 T C -0.541 174.111 174.700 -0.080 0.000 1.027 83 T CA -0.743 61.304 62.100 -0.087 0.000 0.988 83 T CB 1.613 70.446 68.868 -0.060 0.000 1.043 83 T HN 0.987 nan 8.240 nan 0.000 0.461 84 N N -0.184 118.472 118.700 -0.073 0.000 3.243 84 N HA 0.425 5.165 4.740 -0.001 0.000 0.280 84 N C 1.316 176.786 175.510 -0.067 0.000 1.545 84 N CA -0.445 52.560 53.050 -0.075 0.000 0.854 84 N CB 0.112 38.545 38.487 -0.091 0.000 1.612 84 N HN 0.557 nan 8.380 nan 0.000 0.577 85 G N -0.304 108.451 108.800 -0.075 0.000 2.475 85 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 85 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 85 G C 0.808 175.681 174.900 -0.045 0.000 1.125 85 G CA 1.367 46.431 45.100 -0.060 0.000 0.755 85 G HN 0.551 nan 8.290 nan 0.000 0.565 86 S N -0.371 115.303 115.700 -0.044 0.000 2.470 86 S HA 0.407 4.877 4.470 -0.001 0.000 0.225 86 S C 1.004 175.586 174.600 -0.029 0.000 1.006 86 S CA 0.671 58.853 58.200 -0.029 0.000 0.934 86 S CB 0.213 63.403 63.200 -0.017 0.000 0.778 86 S HN 0.926 nan 8.310 nan 0.000 0.517 87 G N -0.040 108.738 108.800 -0.038 0.000 2.323 87 G HA2 0.433 4.392 3.960 -0.001 0.000 0.291 87 G HA3 0.433 4.392 3.960 -0.001 0.000 0.291 87 G C -2.139 172.732 174.900 -0.048 0.000 1.278 87 G CA -0.741 44.336 45.100 -0.038 0.000 0.860 87 G HN 0.105 nan 8.290 nan 0.000 0.504 88 Q N -0.570 119.203 119.800 -0.046 0.000 2.331 88 Q HA 0.688 5.027 4.340 -0.001 0.000 0.272 88 Q C -1.128 174.852 176.000 -0.033 0.000 1.062 88 Q CA -0.739 55.032 55.803 -0.052 0.000 0.806 88 Q CB 2.148 30.852 28.738 -0.057 0.000 1.312 88 Q HN 1.419 nan 8.270 nan 0.000 0.431 89 A N 2.120 124.928 122.820 -0.019 0.000 2.413 89 A HA 0.904 5.223 4.320 -0.001 0.000 0.307 89 A C -1.078 176.627 177.584 0.201 0.000 1.087 89 A CA -0.435 51.653 52.037 0.084 0.000 0.750 89 A CB 2.302 21.340 19.000 0.064 0.000 1.296 89 A HN 0.652 nan 8.150 nan 0.000 0.423 90 T N 0.656 115.328 114.554 0.197 0.000 2.909 90 T HA 0.676 5.026 4.350 -0.001 0.000 0.299 90 T C -0.678 173.890 174.700 -0.220 0.000 1.073 90 T CA -0.467 61.646 62.100 0.021 0.000 0.999 90 T CB 1.674 70.478 68.868 -0.106 0.000 1.098 90 T HN 0.833 nan 8.240 nan 0.000 0.477 91 S N 1.005 116.379 115.700 -0.543 0.000 2.538 91 S HA 0.775 5.245 4.470 -0.001 0.000 0.288 91 S C -1.126 173.241 174.600 -0.389 0.000 1.108 91 S CA -0.434 57.368 58.200 -0.663 0.000 0.971 91 S CB 1.260 63.671 63.200 -1.316 0.000 1.041 91 S HN 0.693 nan 8.310 nan 0.000 0.483 92 T N 2.969 117.377 114.554 -0.245 0.000 2.893 92 T HA 0.867 5.216 4.350 -0.001 0.000 0.293 92 T C -0.800 173.848 174.700 -0.086 0.000 1.027 92 T CA -0.435 61.577 62.100 -0.147 0.000 0.988 92 T CB 1.594 70.400 68.868 -0.103 0.000 1.043 92 T HN 0.961 nan 8.240 nan 0.000 0.461 93 A N 2.245 125.042 122.820 -0.039 0.000 2.593 93 A HA 0.808 5.128 4.320 -0.001 0.000 0.290 93 A C -1.341 176.338 177.584 0.158 0.000 1.126 93 A CA -0.923 51.153 52.037 0.065 0.000 0.695 93 A CB 1.402 20.482 19.000 0.133 0.000 1.290 93 A HN 0.731 nan 8.150 nan 0.000 0.414 94 E N -0.290 120.050 120.200 0.233 0.000 2.212 94 E HA 0.493 4.843 4.350 -0.001 0.000 0.270 94 E C -1.520 175.315 176.600 0.393 0.000 0.956 94 E CA -0.887 55.686 56.400 0.289 0.000 0.825 94 E CB 2.317 32.119 29.700 0.171 0.000 1.167 94 E HN 0.410 nan 8.360 nan 0.000 0.400 95 L N 3.454 124.930 121.223 0.422 0.000 2.280 95 L HA 0.328 4.668 4.340 -0.001 0.000 0.287 95 L C -1.448 175.514 176.870 0.154 0.000 1.023 95 L CA -0.194 54.811 54.840 0.275 0.000 0.819 95 L CB 0.508 42.747 42.059 0.300 0.000 1.212 95 L HN 0.422 nan 8.230 nan 0.000 0.420 96 L N 6.352 127.618 121.223 0.072 0.000 2.265 96 L HA 0.495 4.835 4.340 -0.001 0.000 0.289 96 L C -0.582 176.301 176.870 0.020 0.000 1.033 96 L CA -0.867 54.004 54.840 0.050 0.000 0.814 96 L CB 1.578 43.659 42.059 0.037 0.000 1.203 96 L HN 0.285 nan 8.230 nan 0.000 0.423 97 V N 4.062 123.993 119.914 0.028 0.000 2.364 97 V HA 0.371 4.490 4.120 -0.001 0.000 0.272 97 V C 0.279 176.378 176.094 0.009 0.000 1.036 97 V CA -0.752 61.556 62.300 0.012 0.000 0.880 97 V CB 1.109 32.945 31.823 0.022 0.000 0.991 97 V HN 0.588 nan 8.190 nan 0.000 0.460 98 K N 3.124 123.523 120.400 -0.002 0.000 2.211 98 K HA 0.813 5.132 4.320 -0.001 0.000 0.237 98 K C 0.556 177.154 176.600 -0.003 0.000 1.002 98 K CA -0.508 55.778 56.287 -0.001 0.000 0.885 98 K CB 1.993 34.489 32.500 -0.006 0.000 1.136 98 K HN 0.570 nan 8.250 nan 0.000 0.448 99 A N 0.466 123.285 122.820 -0.002 0.000 2.508 99 A HA 0.198 4.518 4.320 -0.001 0.000 0.250 99 A C -0.219 177.363 177.584 -0.004 0.000 1.208 99 A CA 0.089 52.124 52.037 -0.002 0.000 0.960 99 A CB 0.286 19.287 19.000 0.001 0.000 1.099 99 A HN 0.647 nan 8.150 nan 0.000 0.542 100 E N -0.098 120.099 120.200 -0.005 0.000 2.369 100 E HA 0.457 4.807 4.350 -0.001 0.000 0.270 100 E C -0.533 176.062 176.600 -0.008 0.000 0.909 100 E CA -0.651 55.746 56.400 -0.005 0.000 0.775 100 E CB 1.643 31.341 29.700 -0.003 0.000 1.270 100 E HN 0.282 nan 8.360 nan 0.000 0.445 101 T N -1.300 113.249 114.554 -0.009 0.000 2.788 101 T HA 0.663 5.012 4.350 -0.001 0.000 0.287 101 T C -0.054 174.639 174.700 -0.012 0.000 1.007 101 T CA -0.720 61.373 62.100 -0.012 0.000 1.005 101 T CB 1.069 69.930 68.868 -0.011 0.000 1.012 101 T HN 0.515 nan 8.240 nan 0.000 0.530 102 A N 1.963 124.774 122.820 -0.015 0.000 2.491 102 A HA 0.674 4.994 4.320 -0.001 0.000 0.293 102 A C -2.962 174.609 177.584 -0.023 0.000 1.047 102 A CA -1.722 50.305 52.037 -0.016 0.000 0.735 102 A CB 1.176 20.166 19.000 -0.016 0.000 1.281 102 A HN 0.697 nan 8.150 nan 0.000 0.398 103 P HA 0.271 nan 4.420 nan 0.000 0.270 103 P C -2.653 174.621 177.300 -0.043 0.000 1.223 103 P CA -0.934 62.151 63.100 -0.025 0.000 0.785 103 P CB -0.469 31.223 31.700 -0.013 0.000 0.923 104 P HA 0.089 nan 4.420 nan 0.000 0.265 104 P C -0.316 176.911 177.300 -0.122 0.000 1.187 104 P CA 0.766 63.791 63.100 -0.126 0.000 0.766 104 P CB 0.055 31.669 31.700 -0.144 0.000 0.820 105 N N 1.896 120.485 118.700 -0.185 0.000 2.369 105 N HA 0.363 5.103 4.740 -0.001 0.000 0.287 105 N C -1.779 173.618 175.510 -0.189 0.000 1.067 105 N CA -0.562 52.425 53.050 -0.104 0.000 0.888 105 N CB 0.677 39.146 38.487 -0.029 0.000 1.616 105 N HN 0.026 nan 8.380 nan 0.000 0.482 106 F N 3.245 123.191 119.950 -0.007 0.000 2.404 106 F HA 0.235 4.761 4.527 -0.001 0.000 0.359 106 F C 1.403 177.209 175.800 0.010 0.000 1.134 106 F CA -0.491 57.508 58.000 -0.002 0.000 1.160 106 F CB 0.959 39.951 39.000 -0.014 0.000 1.186 106 F HN 0.349 nan 8.300 nan 0.000 0.526 107 V N 2.067 122.062 119.914 0.134 0.000 2.719 107 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 107 V C 0.623 176.791 176.094 0.122 0.000 1.065 107 V CA 1.224 63.585 62.300 0.102 0.000 1.086 107 V CB -0.378 31.484 31.823 0.064 0.000 0.700 107 V HN 0.696 nan 8.190 nan 0.000 0.467 108 Q N 0.451 120.354 119.800 0.172 0.000 2.292 108 Q HA 0.425 4.765 4.340 -0.001 0.000 0.270 108 Q C -0.771 175.343 176.000 0.189 0.000 1.024 108 Q CA -0.526 55.364 55.803 0.146 0.000 0.768 108 Q CB 1.676 30.490 28.738 0.127 0.000 1.250 108 Q HN 0.456 nan 8.270 nan 0.000 0.447 109 R N 2.365 122.917 120.500 0.088 0.000 2.674 109 R HA 0.513 4.852 4.340 -0.001 0.000 0.266 109 R C -0.208 176.065 176.300 -0.045 0.000 1.016 109 R CA -0.846 55.229 56.100 -0.041 0.000 1.062 109 R CB 1.056 31.287 30.300 -0.114 0.000 1.142 109 R HN 0.506 nan 8.270 nan 0.000 0.517 110 L N 1.901 123.055 121.223 -0.115 0.000 2.456 110 L HA 0.056 4.396 4.340 -0.001 0.000 0.272 110 L C 0.181 177.027 176.870 -0.040 0.000 1.189 110 L CA 0.523 55.332 54.840 -0.051 0.000 0.846 110 L CB 0.245 42.269 42.059 -0.060 0.000 1.111 110 L HN 0.396 nan 8.230 nan 0.000 0.475 111 Q N 1.686 121.476 119.800 -0.017 0.000 2.340 111 Q HA 0.336 4.676 4.340 -0.001 0.000 0.268 111 Q C -0.780 175.210 176.000 -0.016 0.000 1.031 111 Q CA -0.641 55.153 55.803 -0.016 0.000 0.804 111 Q CB 2.319 31.051 28.738 -0.010 0.000 1.286 111 Q HN 0.614 nan 8.270 nan 0.000 0.448 112 S N 3.274 118.968 115.700 -0.011 0.000 2.563 112 S HA 0.328 4.798 4.470 -0.001 0.000 0.284 112 S C 0.027 174.618 174.600 -0.016 0.000 1.331 112 S CA 0.279 58.475 58.200 -0.006 0.000 1.047 112 S CB 0.135 63.337 63.200 0.003 0.000 0.859 112 S HN 0.590 nan 8.310 nan 0.000 0.514 113 M N 0.026 119.613 119.600 -0.022 0.000 2.603 113 M HA 0.571 5.050 4.480 -0.001 0.000 0.275 113 M C -1.656 174.627 176.300 -0.029 0.000 1.226 113 M CA -0.800 54.482 55.300 -0.030 0.000 0.870 113 M CB 2.119 34.690 32.600 -0.047 0.000 1.716 113 M HN 0.358 nan 8.290 nan 0.000 0.482 114 T N 2.064 116.602 114.554 -0.027 0.000 2.848 114 T HA 0.747 5.097 4.350 -0.001 0.000 0.285 114 T C -0.547 174.133 174.700 -0.034 0.000 0.995 114 T CA -0.632 61.454 62.100 -0.023 0.000 0.970 114 T CB 1.911 70.772 68.868 -0.011 0.000 0.976 114 T HN 0.842 nan 8.240 nan 0.000 0.441 115 V N 0.930 120.819 119.914 -0.042 0.000 3.160 115 V HA 0.740 4.860 4.120 -0.001 0.000 0.310 115 V C -0.687 175.379 176.094 -0.047 0.000 1.181 115 V CA -1.564 60.704 62.300 -0.053 0.000 1.047 115 V CB 1.953 33.727 31.823 -0.082 0.000 1.068 115 V HN 0.768 nan 8.190 nan 0.000 0.441 116 R N 0.466 120.936 120.500 -0.050 0.000 2.532 116 R HA 0.437 4.777 4.340 -0.001 0.000 0.272 116 R C -0.111 176.148 176.300 -0.068 0.000 1.032 116 R CA -0.670 55.407 56.100 -0.038 0.000 1.089 116 R CB 0.989 31.274 30.300 -0.025 0.000 1.098 116 R HN 0.907 nan 8.270 nan 0.000 0.526 117 Q N 0.186 119.962 119.800 -0.040 0.000 2.310 117 Q HA -0.042 4.298 4.340 -0.001 0.000 0.315 117 Q C 0.712 176.624 176.000 -0.146 0.000 1.081 117 Q CA 1.652 57.418 55.803 -0.062 0.000 0.981 117 Q CB 0.303 29.092 28.738 0.086 0.000 1.184 117 Q HN 0.857 nan 8.270 nan 0.000 0.389 118 G N 2.120 110.652 108.800 -0.445 0.000 2.205 118 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.261 118 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.261 118 G C 0.070 174.818 174.900 -0.253 0.000 0.980 118 G CA 0.420 45.296 45.100 -0.373 0.000 0.632 118 G HN 1.014 nan 8.290 nan 0.000 0.533 119 S N -0.041 115.527 115.700 -0.219 0.000 2.652 119 S HA 0.635 5.105 4.470 -0.001 0.000 0.270 119 S C 0.263 174.756 174.600 -0.178 0.000 1.243 119 S CA 0.286 58.393 58.200 -0.155 0.000 0.999 119 S CB 1.420 64.552 63.200 -0.113 0.000 0.973 119 S HN 1.146 nan 8.310 nan 0.000 0.544 120 Q N 0.075 119.793 119.800 -0.137 0.000 2.260 120 Q HA 0.698 5.037 4.340 -0.001 0.000 0.242 120 Q C -1.205 174.707 176.000 -0.147 0.000 0.932 120 Q CA -0.966 54.749 55.803 -0.147 0.000 0.891 120 Q CB 1.028 29.698 28.738 -0.113 0.000 1.222 120 Q HN 0.476 nan 8.270 nan 0.000 0.453 121 V N 1.501 121.310 119.914 -0.176 0.000 2.686 121 V HA 0.534 4.654 4.120 -0.001 0.000 0.306 121 V C -0.821 175.171 176.094 -0.170 0.000 1.065 121 V CA -0.791 61.405 62.300 -0.174 0.000 0.894 121 V CB 1.914 33.604 31.823 -0.223 0.000 1.004 121 V HN 0.852 nan 8.190 nan 0.000 0.424 122 R N 4.288 124.715 120.500 -0.123 0.000 2.513 122 R HA 0.751 5.090 4.340 -0.001 0.000 0.301 122 R C -1.895 174.369 176.300 -0.059 0.000 0.968 122 R CA -0.602 55.444 56.100 -0.091 0.000 0.872 122 R CB 1.408 31.672 30.300 -0.059 0.000 1.177 122 R HN 0.713 nan 8.270 nan 0.000 0.444 123 L N 3.806 125.012 121.223 -0.028 0.000 2.322 123 L HA 0.520 4.860 4.340 -0.001 0.000 0.281 123 L C -0.452 176.504 176.870 0.143 0.000 1.014 123 L CA -0.604 54.261 54.840 0.042 0.000 0.815 123 L CB 1.973 44.064 42.059 0.054 0.000 1.247 123 L HN 0.621 nan 8.230 nan 0.000 0.421 124 Q N 2.656 122.542 119.800 0.144 0.000 2.345 124 Q HA 0.741 5.081 4.340 -0.001 0.000 0.275 124 Q C -1.670 174.448 176.000 0.196 0.000 1.063 124 Q CA -0.706 55.213 55.803 0.193 0.000 0.819 124 Q CB 3.279 32.090 28.738 0.122 0.000 1.356 124 Q HN 0.514 nan 8.270 nan 0.000 0.418 125 V N -0.124 119.952 119.914 0.270 0.000 3.049 125 V HA 0.769 4.888 4.120 -0.001 0.000 0.309 125 V C -1.377 174.895 176.094 0.297 0.000 1.148 125 V CA -1.040 61.429 62.300 0.282 0.000 0.990 125 V CB 2.071 34.107 31.823 0.355 0.000 1.039 125 V HN 0.873 nan 8.190 nan 0.000 0.430 126 R N 1.980 122.631 120.500 0.252 0.000 2.513 126 R HA 0.820 5.160 4.340 -0.001 0.000 0.301 126 R C -1.350 175.008 176.300 0.095 0.000 0.968 126 R CA -0.441 55.770 56.100 0.184 0.000 0.872 126 R CB 2.092 32.469 30.300 0.128 0.000 1.177 126 R HN 1.252 nan 8.270 nan 0.000 0.444 127 V N 0.584 120.511 119.914 0.021 0.000 2.680 127 V HA 0.742 4.862 4.120 -0.001 0.000 0.309 127 V C -0.254 175.783 176.094 -0.096 0.000 1.052 127 V CA -0.568 61.613 62.300 -0.199 0.000 0.908 127 V CB 1.622 33.182 31.823 -0.437 0.000 1.001 127 V HN 0.900 nan 8.190 nan 0.000 0.431 128 T N 0.104 114.582 114.554 -0.126 0.000 2.930 128 T HA 1.005 5.355 4.350 -0.001 0.000 0.290 128 T C 0.085 174.733 174.700 -0.087 0.000 1.052 128 T CA -0.426 61.634 62.100 -0.068 0.000 1.017 128 T CB 1.630 70.475 68.868 -0.037 0.000 1.137 128 T HN 2.358 nan 8.240 nan 0.000 0.511 129 G N 0.341 109.108 108.800 -0.055 0.000 2.368 129 G HA2 0.437 4.397 3.960 -0.001 0.000 0.303 129 G HA3 0.437 4.397 3.960 -0.001 0.000 0.303 129 G C -2.056 172.822 174.900 -0.037 0.000 1.590 129 G CA -0.940 44.129 45.100 -0.052 0.000 0.938 129 G HN 0.758 nan 8.290 nan 0.000 0.675 130 I N 2.406 122.958 120.570 -0.031 0.000 2.468 130 I HA 0.402 4.572 4.170 -0.001 0.000 0.285 130 I C -2.211 173.893 176.117 -0.022 0.000 1.039 130 I CA -2.475 58.810 61.300 -0.026 0.000 1.074 130 I CB 1.645 39.632 38.000 -0.022 0.000 1.228 130 I HN 0.287 nan 8.210 nan 0.000 0.436 131 P HA 0.109 nan 4.420 nan 0.000 0.274 131 P C -0.099 177.187 177.300 -0.022 0.000 1.256 131 P CA -0.173 62.914 63.100 -0.021 0.000 0.795 131 P CB 0.403 32.092 31.700 -0.017 0.000 1.038 132 T N 2.983 117.526 114.554 -0.018 0.000 2.822 132 T HA 0.095 4.444 4.350 -0.001 0.000 0.288 132 T C -1.926 172.770 174.700 -0.007 0.000 0.991 132 T CA 0.048 62.143 62.100 -0.009 0.000 1.176 132 T CB -1.115 67.755 68.868 0.004 0.000 0.951 132 T HN 0.372 nan 8.240 nan 0.000 0.526 133 P HA 0.262 nan 4.420 nan 0.000 0.272 133 P C -0.773 176.515 177.300 -0.020 0.000 1.230 133 P CA -0.574 62.499 63.100 -0.045 0.000 0.788 133 P CB 0.528 32.161 31.700 -0.111 0.000 0.949 134 V N 2.794 122.691 119.914 -0.028 0.000 2.370 134 V HA 0.208 4.327 4.120 -0.001 0.000 0.279 134 V C 0.071 176.123 176.094 -0.070 0.000 1.029 134 V CA -0.387 61.908 62.300 -0.007 0.000 0.870 134 V CB 1.467 33.298 31.823 0.013 0.000 0.984 134 V HN 0.213 nan 8.190 nan 0.000 0.451 135 V N 6.143 125.977 119.914 -0.133 0.000 2.417 135 V HA 0.545 4.665 4.120 -0.001 0.000 0.291 135 V C -0.072 175.945 176.094 -0.127 0.000 1.024 135 V CA -0.818 61.308 62.300 -0.290 0.000 0.861 135 V CB 1.623 32.915 31.823 -0.885 0.000 0.985 135 V HN 0.833 nan 8.190 nan 0.000 0.436 136 K N 3.899 124.233 120.400 -0.110 0.000 2.422 136 K HA 0.651 4.971 4.320 -0.001 0.000 0.251 136 K C -1.605 174.835 176.600 -0.267 0.000 0.933 136 K CA -0.575 55.659 56.287 -0.089 0.000 0.798 136 K CB 2.488 34.919 32.500 -0.115 0.000 1.238 136 K HN 0.392 nan 8.250 nan 0.000 0.428 137 F N 1.704 121.430 119.950 -0.372 0.000 2.422 137 F HA 0.431 4.958 4.527 -0.001 0.000 0.333 137 F C -0.283 175.172 175.800 -0.575 0.000 1.095 137 F CA -0.335 57.502 58.000 -0.273 0.000 1.038 137 F CB 0.759 39.742 39.000 -0.028 0.000 1.156 137 F HN 0.345 nan 8.300 nan 0.000 0.483 138 Y N 0.800 121.207 120.300 0.178 0.000 2.545 138 Y HA 0.605 5.154 4.550 -0.001 0.000 0.348 138 Y C -0.324 175.539 175.900 -0.062 0.000 1.002 138 Y CA -1.316 56.813 58.100 0.048 0.000 1.039 138 Y CB 2.100 40.555 38.460 -0.007 0.000 1.271 138 Y HN 0.418 nan 8.280 nan 0.000 0.467 139 R N 1.951 122.434 120.500 -0.027 0.000 2.435 139 R HA 0.275 4.615 4.340 -0.001 0.000 0.308 139 R C -1.297 174.900 176.300 -0.173 0.000 0.975 139 R CA -0.392 55.489 56.100 -0.364 0.000 0.867 139 R CB 0.544 30.562 30.300 -0.469 0.000 1.171 139 R HN 0.857 nan 8.270 nan 0.000 0.470 140 D N 3.872 124.179 120.400 -0.155 0.000 2.686 140 D HA -0.205 4.435 4.640 -0.001 0.000 0.235 140 D C 0.796 177.067 176.300 -0.048 0.000 1.160 140 D CA 1.884 55.837 54.000 -0.079 0.000 0.645 140 D CB -0.920 39.837 40.800 -0.072 0.000 1.039 140 D HN 1.095 nan 8.370 nan 0.000 0.423 141 G N -1.380 107.401 108.800 -0.032 0.000 2.234 141 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.260 141 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.260 141 G C 0.451 175.370 174.900 0.031 0.000 0.987 141 G CA 0.719 45.779 45.100 -0.066 0.000 0.625 141 G HN 1.238 nan 8.290 nan 0.000 0.532 142 A N 0.251 123.129 122.820 0.097 0.000 2.306 142 A HA 0.676 4.995 4.320 -0.001 0.000 0.314 142 A C 0.347 178.070 177.584 0.232 0.000 1.164 142 A CA -0.257 51.860 52.037 0.135 0.000 0.822 142 A CB 0.594 19.608 19.000 0.023 0.000 1.130 142 A HN 0.357 nan 8.150 nan 0.000 0.496 143 E N 1.258 121.584 120.200 0.210 0.000 2.414 143 E HA 0.075 4.424 4.350 -0.001 0.000 0.263 143 E C -0.523 176.045 176.600 -0.053 0.000 1.000 143 E CA 0.369 56.770 56.400 0.001 0.000 0.914 143 E CB 0.475 30.175 29.700 0.000 0.000 0.948 143 E HN 0.519 nan 8.360 nan 0.000 0.444 144 I N 3.409 123.928 120.570 -0.085 0.000 2.471 144 I HA -0.071 4.098 4.170 -0.001 0.000 0.286 144 I C 0.445 176.522 176.117 -0.066 0.000 1.079 144 I CA 0.079 61.339 61.300 -0.066 0.000 1.398 144 I CB 0.625 38.662 38.000 0.063 0.000 1.403 144 I HN 0.333 nan 8.210 nan 0.000 0.530 145 Q N 6.330 126.063 119.800 -0.112 0.000 2.303 145 Q HA 0.224 4.564 4.340 -0.001 0.000 0.257 145 Q C -0.413 175.570 176.000 -0.028 0.000 0.941 145 Q CA -0.578 55.185 55.803 -0.067 0.000 0.931 145 Q CB 1.165 29.858 28.738 -0.076 0.000 1.215 145 Q HN 0.695 nan 8.270 nan 0.000 0.437 146 S N 2.727 118.434 115.700 0.011 0.000 2.549 146 S HA 0.629 5.099 4.470 -0.001 0.000 0.283 146 S C -0.041 174.591 174.600 0.054 0.000 1.320 146 S CA 0.006 58.236 58.200 0.049 0.000 1.058 146 S CB 0.559 63.776 63.200 0.027 0.000 0.882 146 S HN 0.821 nan 8.310 nan 0.000 0.498 147 S N 2.179 117.933 115.700 0.091 0.000 2.755 147 S HA 0.416 4.886 4.470 -0.001 0.000 0.286 147 S C 0.450 175.103 174.600 0.088 0.000 1.207 147 S CA -1.053 57.196 58.200 0.082 0.000 0.892 147 S CB 0.010 63.266 63.200 0.094 0.000 1.240 147 S HN 0.471 nan 8.310 nan 0.000 0.525 148 L N 1.037 122.307 121.223 0.078 0.000 2.217 148 L HA 0.003 4.342 4.340 -0.001 0.000 0.211 148 L C 1.652 178.569 176.870 0.078 0.000 1.107 148 L CA 1.297 56.174 54.840 0.063 0.000 0.783 148 L CB -0.575 41.515 42.059 0.052 0.000 0.919 148 L HN 0.665 nan 8.230 nan 0.000 0.442 149 D N -0.359 120.127 120.400 0.144 0.000 2.137 149 D HA -0.025 4.614 4.640 -0.001 0.000 0.202 149 D C 0.167 176.546 176.300 0.132 0.000 0.970 149 D CA 1.107 55.214 54.000 0.179 0.000 0.837 149 D CB 0.235 41.229 40.800 0.324 0.000 0.981 149 D HN 0.077 nan 8.370 nan 0.000 0.475 150 F N 1.223 121.182 119.950 0.015 0.000 2.375 150 F HA 0.300 4.827 4.527 -0.000 0.000 0.361 150 F C 0.290 176.070 175.800 -0.034 0.000 1.117 150 F CA -0.768 57.231 58.000 -0.000 0.000 1.037 150 F CB 1.511 40.525 39.000 0.023 0.000 1.192 150 F HN -0.321 nan 8.300 nan 0.000 0.452 151 Q N 4.828 124.644 119.800 0.025 0.000 2.333 151 Q HA 0.583 4.923 4.340 -0.001 0.000 0.268 151 Q C -1.320 174.626 176.000 -0.089 0.000 1.007 151 Q CA -0.487 55.307 55.803 -0.015 0.000 0.810 151 Q CB 1.460 30.180 28.738 -0.030 0.000 1.264 151 Q HN 0.680 nan 8.270 nan 0.000 0.452 152 I N 3.322 123.827 120.570 -0.107 0.000 2.336 152 I HA 0.327 4.496 4.170 -0.001 0.000 0.292 152 I C -0.282 175.774 176.117 -0.101 0.000 0.991 152 I CA -0.357 60.814 61.300 -0.214 0.000 1.227 152 I CB 1.665 39.498 38.000 -0.279 0.000 1.366 152 I HN 0.653 nan 8.210 nan 0.000 0.466 153 S N 5.617 121.265 115.700 -0.088 0.000 2.570 153 S HA 0.638 5.108 4.470 -0.001 0.000 0.286 153 S C -0.993 173.561 174.600 -0.077 0.000 1.099 153 S CA -0.817 57.350 58.200 -0.055 0.000 0.913 153 S CB 2.401 65.568 63.200 -0.054 0.000 1.085 153 S HN 0.660 nan 8.310 nan 0.000 0.480 154 Q N 0.458 120.175 119.800 -0.139 0.000 2.331 154 Q HA 0.501 4.840 4.340 -0.001 0.000 0.272 154 Q C -1.892 173.969 176.000 -0.231 0.000 1.062 154 Q CA -0.482 55.123 55.803 -0.329 0.000 0.806 154 Q CB 1.684 30.101 28.738 -0.535 0.000 1.312 154 Q HN 0.709 nan 8.270 nan 0.000 0.431 155 E N 2.853 122.910 120.200 -0.239 0.000 2.502 155 E HA 0.365 4.714 4.350 -0.001 0.000 0.261 155 E C 0.058 176.582 176.600 -0.127 0.000 0.974 155 E CA 0.472 56.788 56.400 -0.140 0.000 0.795 155 E CB 1.289 30.919 29.700 -0.117 0.000 1.385 155 E HN 0.987 nan 8.360 nan 0.000 0.400 156 G N 4.044 112.777 108.800 -0.113 0.000 2.523 156 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.271 156 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.271 156 G C 0.366 175.206 174.900 -0.099 0.000 1.146 156 G CA 0.209 45.266 45.100 -0.072 0.000 0.961 156 G HN 0.500 nan 8.290 nan 0.000 0.549 157 D N 0.581 120.970 120.400 -0.019 0.000 2.328 157 D HA 0.205 4.845 4.640 -0.001 0.000 0.226 157 D C 0.623 177.001 176.300 0.130 0.000 1.066 157 D CA 0.305 54.349 54.000 0.074 0.000 0.861 157 D CB 0.361 41.199 40.800 0.063 0.000 0.912 157 D HN 0.202 nan 8.370 nan 0.000 0.521 158 L N 1.027 122.248 121.223 -0.004 0.000 2.282 158 L HA 0.285 4.624 4.340 -0.001 0.000 0.288 158 L C -1.462 175.380 176.870 -0.047 0.000 1.033 158 L CA -0.598 54.280 54.840 0.064 0.000 0.807 158 L CB 0.761 42.837 42.059 0.028 0.000 1.209 158 L HN -0.210 nan 8.230 nan 0.000 0.423 159 Y N 2.650 123.042 120.300 0.153 0.000 2.409 159 Y HA 0.690 5.239 4.550 -0.000 0.000 0.343 159 Y C 0.102 176.152 175.900 0.251 0.000 0.973 159 Y CA -0.602 57.636 58.100 0.230 0.000 1.064 159 Y CB 2.327 41.038 38.460 0.418 0.000 1.207 159 Y HN 0.556 nan 8.280 nan 0.000 0.452 160 S N 3.132 118.972 115.700 0.233 0.000 2.542 160 S HA 0.648 5.118 4.470 -0.001 0.000 0.293 160 S C -1.783 172.756 174.600 -0.102 0.000 1.089 160 S CA -0.698 57.568 58.200 0.109 0.000 0.961 160 S CB 2.002 65.221 63.200 0.032 0.000 1.062 160 S HN 0.491 nan 8.310 nan 0.000 0.483 161 L N 3.193 124.358 121.223 -0.098 0.000 2.343 161 L HA 0.718 5.058 4.340 -0.001 0.000 0.278 161 L C -1.513 175.271 176.870 -0.142 0.000 0.996 161 L CA -0.692 54.018 54.840 -0.217 0.000 0.831 161 L CB 1.138 43.109 42.059 -0.147 0.000 1.232 161 L HN 0.628 nan 8.230 nan 0.000 0.413 162 L N 6.546 127.673 121.223 -0.159 0.000 2.305 162 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 162 L C -0.983 175.729 176.870 -0.263 0.000 1.013 162 L CA -0.096 54.642 54.840 -0.171 0.000 0.819 162 L CB 1.241 43.231 42.059 -0.116 0.000 1.227 162 L HN 0.573 nan 8.230 nan 0.000 0.417 163 I N 6.360 126.721 120.570 -0.348 0.000 2.310 163 I HA 0.285 4.455 4.170 -0.001 0.000 0.287 163 I C 1.360 177.305 176.117 -0.286 0.000 1.073 163 I CA -0.335 60.670 61.300 -0.492 0.000 1.216 163 I CB 1.431 39.054 38.000 -0.628 0.000 1.415 163 I HN 0.900 nan 8.210 nan 0.000 0.480 164 A N 5.598 128.300 122.820 -0.197 0.000 1.903 164 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 164 A C 0.828 178.335 177.584 -0.129 0.000 1.191 164 A CA 1.546 53.510 52.037 -0.122 0.000 0.638 164 A CB -0.131 18.831 19.000 -0.063 0.000 0.823 164 A HN 0.745 nan 8.150 nan 0.000 0.451 165 E N -1.318 118.795 120.200 -0.144 0.000 2.283 165 E HA 0.555 4.904 4.350 -0.001 0.000 0.258 165 E C -1.034 175.350 176.600 -0.360 0.000 0.893 165 E CA -0.338 55.933 56.400 -0.215 0.000 0.798 165 E CB 1.826 31.493 29.700 -0.055 0.000 1.242 165 E HN 0.428 nan 8.360 nan 0.000 0.414 166 A N 3.328 125.860 122.820 -0.479 0.000 2.306 166 A HA 0.693 5.013 4.320 -0.001 0.000 0.314 166 A C -1.294 175.869 177.584 -0.702 0.000 1.164 166 A CA -0.178 51.605 52.037 -0.423 0.000 0.822 166 A CB 0.363 19.201 19.000 -0.271 0.000 1.130 166 A HN 0.586 nan 8.150 nan 0.000 0.496 167 Y N 1.185 121.509 120.300 0.040 0.000 2.605 167 Y HA 0.415 4.965 4.550 -0.001 0.000 0.343 167 Y C -1.692 174.247 175.900 0.065 0.000 1.036 167 Y CA -1.920 56.209 58.100 0.048 0.000 1.065 167 Y CB 1.817 40.310 38.460 0.055 0.000 1.288 167 Y HN 0.489 nan 8.280 nan 0.000 0.481 168 P HA -0.265 nan 4.420 nan 0.000 0.218 168 P C 0.906 178.297 177.300 0.151 0.000 1.152 168 P CA 2.381 65.568 63.100 0.144 0.000 0.857 168 P CB 0.136 31.909 31.700 0.121 0.000 0.787 169 E N -0.919 119.385 120.200 0.175 0.000 2.333 169 E HA -0.190 4.160 4.350 -0.001 0.000 0.198 169 E C 0.824 177.540 176.600 0.193 0.000 1.007 169 E CA 1.079 57.572 56.400 0.154 0.000 0.845 169 E CB -0.790 28.994 29.700 0.140 0.000 0.766 169 E HN 0.273 nan 8.360 nan 0.000 0.507 170 D N 0.844 121.394 120.400 0.249 0.000 2.339 170 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 170 D C -0.042 176.469 176.300 0.351 0.000 1.050 170 D CA 0.168 54.380 54.000 0.352 0.000 0.856 170 D CB 0.337 41.355 40.800 0.363 0.000 0.922 170 D HN 0.015 nan 8.370 nan 0.000 0.518 171 S N 0.081 115.920 115.700 0.233 0.000 2.572 171 S HA 0.525 4.994 4.470 -0.001 0.000 0.279 171 S C 0.753 175.495 174.600 0.237 0.000 1.341 171 S CA 0.036 58.365 58.200 0.215 0.000 1.043 171 S CB 1.541 64.819 63.200 0.130 0.000 0.887 171 S HN 0.414 nan 8.310 nan 0.000 0.516 172 G N 0.855 109.816 108.800 0.268 0.000 2.341 172 G HA2 0.361 4.320 3.960 -0.001 0.000 0.293 172 G HA3 0.361 4.320 3.960 -0.001 0.000 0.293 172 G C -0.877 174.160 174.900 0.228 0.000 1.298 172 G CA -0.437 44.766 45.100 0.171 0.000 0.868 172 G HN 0.844 nan 8.290 nan 0.000 0.540 173 T N -1.275 113.335 114.554 0.093 0.000 2.733 173 T HA 0.655 5.005 4.350 -0.001 0.000 0.294 173 T C -0.886 173.855 174.700 0.068 0.000 0.956 173 T CA -0.362 61.810 62.100 0.120 0.000 0.987 173 T CB 0.899 69.795 68.868 0.047 0.000 0.920 173 T HN 0.454 nan 8.240 nan 0.000 0.470 174 Y N 2.180 122.527 120.300 0.078 0.000 2.361 174 Y HA 0.606 5.156 4.550 -0.000 0.000 0.332 174 Y C 0.945 176.889 175.900 0.073 0.000 1.101 174 Y CA -0.616 57.553 58.100 0.116 0.000 1.137 174 Y CB 1.981 40.529 38.460 0.146 0.000 1.207 174 Y HN 1.029 nan 8.280 nan 0.000 0.463 175 S N 1.031 116.852 115.700 0.201 0.000 2.607 175 S HA 0.817 5.287 4.470 -0.001 0.000 0.273 175 S C -1.687 172.952 174.600 0.064 0.000 1.148 175 S CA -0.888 57.367 58.200 0.092 0.000 0.833 175 S CB 1.732 64.969 63.200 0.062 0.000 1.130 175 S HN 0.649 nan 8.310 nan 0.000 0.470 176 V N 1.415 121.286 119.914 -0.072 0.000 2.686 176 V HA 0.651 4.770 4.120 -0.001 0.000 0.306 176 V C -1.954 174.168 176.094 0.046 0.000 1.065 176 V CA -0.644 61.545 62.300 -0.184 0.000 0.894 176 V CB 1.927 33.430 31.823 -0.533 0.000 1.004 176 V HN 0.981 nan 8.190 nan 0.000 0.424 177 N N 4.665 123.439 118.700 0.124 0.000 2.362 177 N HA 0.806 5.545 4.740 -0.001 0.000 0.298 177 N C -0.621 174.930 175.510 0.069 0.000 1.048 177 N CA -0.126 53.021 53.050 0.161 0.000 0.858 177 N CB 2.091 40.693 38.487 0.191 0.000 1.218 177 N HN 0.981 nan 8.380 nan 0.000 0.488 178 A N 1.262 124.110 122.820 0.047 0.000 2.330 178 A HA 0.747 5.067 4.320 -0.001 0.000 0.313 178 A C -0.508 177.041 177.584 -0.058 0.000 1.124 178 A CA -0.442 51.530 52.037 -0.107 0.000 0.774 178 A CB 0.687 19.482 19.000 -0.343 0.000 1.198 178 A HN 0.491 nan 8.150 nan 0.000 0.465 179 T N 2.621 117.146 114.554 -0.049 0.000 2.893 179 T HA 0.694 5.044 4.350 -0.001 0.000 0.293 179 T C -0.599 174.083 174.700 -0.029 0.000 1.027 179 T CA -0.760 61.325 62.100 -0.025 0.000 0.988 179 T CB 1.596 70.464 68.868 -0.000 0.000 1.043 179 T HN 0.955 nan 8.240 nan 0.000 0.461 180 N N -0.742 117.944 118.700 -0.024 0.000 2.853 180 N HA 0.276 5.016 4.740 -0.001 0.000 0.258 180 N C 0.990 176.492 175.510 -0.013 0.000 1.444 180 N CA -0.496 52.542 53.050 -0.020 0.000 0.837 180 N CB 0.523 38.993 38.487 -0.028 0.000 1.489 180 N HN 0.421 nan 8.380 nan 0.000 0.529 181 S N -1.282 114.411 115.700 -0.011 0.000 2.440 181 S HA -0.152 4.318 4.470 -0.001 0.000 0.238 181 S C 1.374 175.969 174.600 -0.008 0.000 1.010 181 S CA 1.371 59.566 58.200 -0.008 0.000 0.972 181 S CB -1.011 62.184 63.200 -0.007 0.000 0.774 181 S HN 0.880 nan 8.310 nan 0.000 0.501 182 V N -2.688 117.220 119.914 -0.011 0.000 3.376 182 V HA 0.772 4.892 4.120 -0.001 0.000 0.313 182 V C 0.672 176.760 176.094 -0.009 0.000 1.393 182 V CA -0.110 62.185 62.300 -0.010 0.000 1.125 182 V CB -0.629 31.188 31.823 -0.010 0.000 1.037 182 V HN 0.757 nan 8.190 nan 0.000 0.440 183 G N 0.707 109.501 108.800 -0.010 0.000 2.337 183 G HA2 0.482 4.441 3.960 -0.001 0.000 0.298 183 G HA3 0.482 4.441 3.960 -0.001 0.000 0.298 183 G C -1.252 173.643 174.900 -0.009 0.000 1.335 183 G CA -0.560 44.535 45.100 -0.008 0.000 0.875 183 G HN 0.814 nan 8.290 nan 0.000 0.579 184 R N -1.088 119.412 120.500 -0.000 0.000 2.710 184 R HA 0.894 5.234 4.340 -0.001 0.000 0.270 184 R C -0.766 175.557 176.300 0.037 0.000 1.021 184 R CA -0.485 55.620 56.100 0.008 0.000 0.889 184 R CB 1.652 31.959 30.300 0.012 0.000 1.243 184 R HN 2.027 nan 8.270 nan 0.000 0.464 185 A N 0.867 123.736 122.820 0.081 0.000 2.556 185 A HA 0.807 5.127 4.320 -0.001 0.000 0.294 185 A C -1.179 176.597 177.584 0.320 0.000 1.091 185 A CA -0.722 51.432 52.037 0.195 0.000 0.704 185 A CB 2.492 21.644 19.000 0.254 0.000 1.300 185 A HN 0.672 nan 8.150 nan 0.000 0.406 186 T N 0.639 115.326 114.554 0.222 0.000 2.909 186 T HA 0.703 5.052 4.350 -0.001 0.000 0.299 186 T C -0.729 173.788 174.700 -0.306 0.000 1.073 186 T CA -0.437 61.682 62.100 0.032 0.000 0.999 186 T CB 1.664 70.521 68.868 -0.018 0.000 1.098 186 T HN 0.948 nan 8.240 nan 0.000 0.477 187 S N 1.185 116.555 115.700 -0.550 0.000 2.557 187 S HA 0.736 5.205 4.470 -0.001 0.000 0.291 187 S C -1.026 173.392 174.600 -0.303 0.000 1.116 187 S CA -0.437 57.385 58.200 -0.630 0.000 0.992 187 S CB 1.061 63.557 63.200 -1.174 0.000 1.028 187 S HN 0.682 nan 8.310 nan 0.000 0.484 188 T N 3.245 117.691 114.554 -0.181 0.000 2.893 188 T HA 0.885 5.235 4.350 -0.001 0.000 0.291 188 T C -0.772 173.907 174.700 -0.035 0.000 1.028 188 T CA -0.485 61.572 62.100 -0.072 0.000 0.995 188 T CB 1.638 70.477 68.868 -0.048 0.000 1.051 188 T HN 0.968 nan 8.240 nan 0.000 0.470 189 A N 1.765 124.603 122.820 0.030 0.000 2.606 189 A HA 0.807 5.127 4.320 -0.001 0.000 0.293 189 A C -1.485 176.158 177.584 0.099 0.000 1.082 189 A CA -0.767 51.295 52.037 0.042 0.000 0.685 189 A CB 1.731 20.745 19.000 0.024 0.000 1.284 189 A HN 0.633 nan 8.150 nan 0.000 0.408 190 E N 0.099 120.342 120.200 0.072 0.000 2.151 190 E HA 0.567 4.916 4.350 -0.001 0.000 0.275 190 E C -1.514 175.133 176.600 0.080 0.000 0.936 190 E CA -0.339 56.119 56.400 0.097 0.000 0.777 190 E CB 1.394 31.130 29.700 0.059 0.000 1.108 190 E HN 0.629 nan 8.360 nan 0.000 0.401 191 L N 5.651 126.951 121.223 0.129 0.000 2.287 191 L HA 0.553 4.892 4.340 -0.001 0.000 0.287 191 L C -1.830 175.085 176.870 0.076 0.000 1.022 191 L CA -0.826 54.041 54.840 0.045 0.000 0.814 191 L CB 1.212 43.232 42.059 -0.065 0.000 1.217 191 L HN 0.560 nan 8.230 nan 0.000 0.420 192 L N 6.504 127.747 121.223 0.032 0.000 2.349 192 L HA 0.655 4.995 4.340 -0.001 0.000 0.278 192 L C -1.265 175.615 176.870 0.017 0.000 0.996 192 L CA -0.311 54.552 54.840 0.038 0.000 0.825 192 L CB 1.870 43.946 42.059 0.030 0.000 1.243 192 L HN 0.399 nan 8.230 nan 0.000 0.412 193 V N 5.828 125.760 119.914 0.030 0.000 2.384 193 V HA 0.502 4.622 4.120 -0.001 0.000 0.287 193 V C 0.028 176.139 176.094 0.028 0.000 1.020 193 V CA -0.572 61.735 62.300 0.010 0.000 0.850 193 V CB 1.275 33.104 31.823 0.010 0.000 0.987 193 V HN 0.874 nan 8.190 nan 0.000 0.436 194 Q N 0.000 119.810 119.800 0.016 0.000 2.315 194 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 194 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 194 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481