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 2q9e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKXELDKAI DATA SEQUENCE GRNTAGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.672 176.300 -1.047 0.000 1.140 1 M CA 0.000 54.879 55.300 -0.702 0.000 0.988 1 M CB 0.000 32.096 32.600 -0.840 0.000 1.302 2 N N 2.356 120.487 118.700 -0.948 0.000 3.243 2 N HA 0.445 5.185 4.740 -0.000 0.000 0.280 2 N C -0.098 175.070 175.510 -0.570 0.000 1.545 2 N CA -0.616 51.969 53.050 -0.775 0.000 0.854 2 N CB 0.301 38.630 38.487 -0.264 0.000 1.612 2 N HN 0.761 nan 8.380 nan 0.000 0.577 3 I N -0.660 119.823 120.570 -0.144 0.000 2.394 3 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 3 I C 1.503 177.613 176.117 -0.012 0.000 1.136 3 I CA 0.965 62.275 61.300 0.017 0.000 1.425 3 I CB -0.124 37.988 38.000 0.186 0.000 1.079 3 I HN 0.520 nan 8.210 nan 0.000 0.425 4 F N 2.062 121.929 119.950 -0.139 0.000 2.069 4 F HA -0.278 4.248 4.527 -0.000 0.000 0.298 4 F C 2.432 177.951 175.800 -0.469 0.000 1.113 4 F CA 1.891 59.571 58.000 -0.533 0.000 1.214 4 F CB -0.324 38.463 39.000 -0.356 0.000 0.978 4 F HN 0.052 nan 8.300 nan 0.000 0.474 5 E N 0.418 120.453 120.200 -0.275 0.000 2.077 5 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 5 E C 2.369 178.754 176.600 -0.359 0.000 0.989 5 E CA 1.598 57.803 56.400 -0.324 0.000 0.800 5 E CB -0.852 28.723 29.700 -0.208 0.000 0.746 5 E HN 0.571 nan 8.360 nan 0.000 0.452 6 M N 0.417 119.776 119.600 -0.402 0.000 2.065 6 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 6 M C 2.204 178.306 176.300 -0.330 0.000 1.069 6 M CA 1.522 56.521 55.300 -0.502 0.000 1.110 6 M CB -0.116 32.108 32.600 -0.627 0.000 1.328 6 M HN 0.063 nan 8.290 nan 0.000 0.405 7 L N -0.442 120.578 121.223 -0.339 0.000 2.201 7 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 7 L C 2.673 179.373 176.870 -0.283 0.000 1.105 7 L CA 0.954 55.636 54.840 -0.263 0.000 0.775 7 L CB -0.600 41.289 42.059 -0.285 0.000 0.913 7 L HN 0.397 nan 8.230 nan 0.000 0.440 8 R N 0.762 120.970 120.500 -0.485 0.000 2.081 8 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 8 R C 2.233 178.401 176.300 -0.221 0.000 1.131 8 R CA 1.558 57.382 56.100 -0.459 0.000 0.960 8 R CB -0.212 29.680 30.300 -0.680 0.000 0.856 8 R HN 0.283 nan 8.270 nan 0.000 0.436 9 I N 0.727 121.215 120.570 -0.138 0.000 2.202 9 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 9 I C 1.507 177.637 176.117 0.022 0.000 1.091 9 I CA 1.298 62.588 61.300 -0.016 0.000 1.368 9 I CB -0.220 37.855 38.000 0.124 0.000 1.058 9 I HN 0.200 nan 8.210 nan 0.000 0.410 10 D N 0.366 120.808 120.400 0.070 0.000 2.194 10 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 10 D C 1.602 177.940 176.300 0.064 0.000 0.964 10 D CA 1.130 55.187 54.000 0.095 0.000 0.846 10 D CB 0.074 40.974 40.800 0.166 0.000 0.962 10 D HN 0.450 nan 8.370 nan 0.000 0.490 11 E N -0.425 119.796 120.200 0.035 0.000 2.601 11 E HA 0.357 4.707 4.350 -0.000 0.000 0.219 11 E C 0.673 177.277 176.600 0.007 0.000 0.964 11 E CA -0.002 56.441 56.400 0.072 0.000 1.050 11 E CB 1.568 31.365 29.700 0.162 0.000 1.068 11 E HN 0.105 nan 8.360 nan 0.000 0.496 12 G N 2.094 110.851 108.800 -0.072 0.000 2.819 12 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.682 12 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.682 12 G C -0.844 173.981 174.900 -0.125 0.000 1.481 12 G CA -0.406 44.618 45.100 -0.126 0.000 0.904 12 G HN 0.125 nan 8.290 nan 0.000 0.563 13 L N 1.322 122.463 121.223 -0.138 0.000 2.318 13 L HA 0.748 5.088 4.340 -0.000 0.000 0.277 13 L C 0.366 177.206 176.870 -0.051 0.000 1.008 13 L CA -0.775 54.012 54.840 -0.089 0.000 0.846 13 L CB 0.990 42.980 42.059 -0.115 0.000 1.220 13 L HN 0.629 nan 8.230 nan 0.000 0.423 14 R N 5.552 126.058 120.500 0.009 0.000 2.338 14 R HA 0.398 4.738 4.340 -0.000 0.000 0.317 14 R C 0.339 176.702 176.300 0.104 0.000 0.968 14 R CA -0.572 55.540 56.100 0.020 0.000 0.849 14 R CB 1.740 32.034 30.300 -0.010 0.000 1.128 14 R HN 0.792 nan 8.270 nan 0.000 0.448 15 L N 2.037 123.302 121.223 0.071 0.000 2.509 15 L HA 0.049 4.389 4.340 -0.000 0.000 0.222 15 L C 0.857 177.783 176.870 0.094 0.000 1.123 15 L CA 0.827 55.713 54.840 0.077 0.000 0.856 15 L CB -0.180 41.909 42.059 0.050 0.000 0.985 15 L HN 0.389 nan 8.230 nan 0.000 0.456 16 K N 0.059 120.530 120.400 0.117 0.000 2.328 16 K HA 0.371 4.691 4.320 -0.000 0.000 0.246 16 K C -0.396 176.330 176.600 0.210 0.000 0.955 16 K CA -1.049 55.318 56.287 0.132 0.000 0.817 16 K CB 2.305 34.868 32.500 0.104 0.000 1.208 16 K HN -0.296 nan 8.250 nan 0.000 0.432 17 I N 2.975 123.658 120.570 0.187 0.000 2.826 17 I HA -0.074 4.096 4.170 -0.000 0.000 0.295 17 I C -0.013 176.280 176.117 0.294 0.000 1.213 17 I CA 0.483 61.915 61.300 0.221 0.000 1.436 17 I CB -1.414 36.703 38.000 0.196 0.000 1.348 17 I HN 0.676 nan 8.210 nan 0.000 0.570 18 Y N 4.452 124.836 120.300 0.141 0.000 2.545 18 Y HA 0.612 5.162 4.550 -0.000 0.000 0.348 18 Y C -0.554 175.347 175.900 0.002 0.000 1.002 18 Y CA -1.460 56.686 58.100 0.077 0.000 1.039 18 Y CB 1.305 39.795 38.460 0.050 0.000 1.271 18 Y HN 0.481 nan 8.280 nan 0.000 0.467 19 K N 3.534 123.932 120.400 -0.003 0.000 2.264 19 K HA 0.197 4.517 4.320 -0.000 0.000 0.277 19 K C -0.958 175.608 176.600 -0.058 0.000 1.067 19 K CA -0.664 55.466 56.287 -0.263 0.000 0.900 19 K CB 0.421 32.757 32.500 -0.274 0.000 1.124 19 K HN 0.919 nan 8.250 nan 0.000 0.469 20 D N 2.002 122.315 120.400 -0.145 0.000 2.414 20 D HA -0.018 4.622 4.640 -0.000 0.000 0.251 20 D C 0.448 176.705 176.300 -0.072 0.000 1.252 20 D CA -0.291 53.712 54.000 0.004 0.000 0.999 20 D CB 0.417 41.205 40.800 -0.019 0.000 1.093 20 D HN 0.346 nan 8.370 nan 0.000 0.515 21 T N -0.357 114.170 114.554 -0.045 0.000 3.155 21 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 21 T C 0.461 175.055 174.700 -0.176 0.000 1.160 21 T CA 0.644 62.695 62.100 -0.082 0.000 1.075 21 T CB -0.156 68.688 68.868 -0.041 0.000 0.921 21 T HN 0.401 nan 8.240 nan 0.000 0.533 22 E N -0.028 119.982 120.200 -0.317 0.000 2.498 22 E HA 0.278 4.628 4.350 -0.000 0.000 0.203 22 E C 1.562 177.774 176.600 -0.646 0.000 1.013 22 E CA 0.217 56.255 56.400 -0.603 0.000 0.927 22 E CB 0.261 29.315 29.700 -1.076 0.000 1.012 22 E HN 0.447 nan 8.360 nan 0.000 0.482 23 G N 1.413 109.998 108.800 -0.358 0.000 2.148 23 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 23 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 23 G C -0.003 174.801 174.900 -0.161 0.000 0.981 23 G CA 0.125 45.083 45.100 -0.238 0.000 0.670 23 G HN 0.370 nan 8.290 nan 0.000 0.528 24 Y N -0.655 119.499 120.300 -0.243 0.000 2.304 24 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 24 Y C 0.635 176.306 175.900 -0.382 0.000 1.123 24 Y CA -1.302 56.663 58.100 -0.225 0.000 1.218 24 Y CB 0.731 39.118 38.460 -0.122 0.000 1.207 24 Y HN 0.134 nan 8.280 nan 0.000 0.495 25 Y N 2.172 122.496 120.300 0.040 0.000 2.486 25 Y HA 0.174 4.724 4.550 0.000 0.000 0.348 25 Y C 0.774 176.592 175.900 -0.137 0.000 1.000 25 Y CA -0.404 57.657 58.100 -0.065 0.000 1.253 25 Y CB 0.585 39.031 38.460 -0.023 0.000 1.140 25 Y HN 0.527 nan 8.280 nan 0.000 0.526 26 T N 1.579 115.980 114.554 -0.255 0.000 2.858 26 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 26 T C -1.067 173.540 174.700 -0.156 0.000 1.052 26 T CA -0.778 61.155 62.100 -0.280 0.000 1.009 26 T CB 2.271 70.829 68.868 -0.516 0.000 1.241 26 T HN 0.434 nan 8.240 nan 0.000 0.542 27 I N -0.820 119.820 120.570 0.116 0.000 3.149 27 I HA 0.562 4.732 4.170 -0.000 0.000 0.310 27 I C 0.959 177.273 176.117 0.327 0.000 1.343 27 I CA 0.808 62.276 61.300 0.281 0.000 0.955 27 I CB 1.219 39.333 38.000 0.190 0.000 1.309 27 I HN 1.285 nan 8.210 nan 0.000 0.478 28 G N 5.168 114.130 108.800 0.271 0.000 2.611 28 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.301 28 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.301 28 G C 0.005 175.052 174.900 0.245 0.000 1.233 28 G CA 0.340 45.575 45.100 0.224 0.000 0.993 28 G HN 0.648 nan 8.290 nan 0.000 0.553 29 I N 2.769 123.498 120.570 0.264 0.000 2.276 29 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 29 I C 1.494 177.867 176.117 0.428 0.000 1.109 29 I CA 0.759 62.199 61.300 0.233 0.000 1.229 29 I CB 0.257 38.278 38.000 0.035 0.000 1.452 29 I HN 1.619 nan 8.210 nan 0.000 0.497 30 G N 4.042 113.079 108.800 0.395 0.000 2.321 30 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 30 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 30 G C 0.188 175.254 174.900 0.277 0.000 1.018 30 G CA 0.268 45.590 45.100 0.370 0.000 0.855 30 G HN 0.825 nan 8.290 nan 0.000 0.507 31 H N -0.577 118.605 119.070 0.186 0.000 2.782 31 H HA 0.500 5.056 4.556 -0.000 0.000 0.285 31 H C 0.633 175.975 175.328 0.024 0.000 1.093 31 H CA -0.969 55.134 56.048 0.090 0.000 1.410 31 H CB 0.522 30.355 29.762 0.119 0.000 1.439 31 H HN 0.298 nan 8.280 nan 0.000 0.469 32 L N 5.927 126.979 121.223 -0.286 0.000 2.462 32 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 32 L C -0.203 176.550 176.870 -0.195 0.000 1.166 32 L CA 0.529 55.248 54.840 -0.202 0.000 0.880 32 L CB 0.181 42.115 42.059 -0.208 0.000 1.142 32 L HN 0.885 nan 8.230 nan 0.000 0.473 33 L N 2.983 124.192 121.223 -0.023 0.000 2.269 33 L HA 0.264 4.604 4.340 -0.000 0.000 0.200 33 L C 0.694 177.558 176.870 -0.011 0.000 1.069 33 L CA 0.732 55.599 54.840 0.045 0.000 0.804 33 L CB 0.101 42.225 42.059 0.108 0.000 0.987 33 L HN 0.795 nan 8.230 nan 0.000 0.468 34 T N -1.698 112.850 114.554 -0.010 0.000 2.907 34 T HA 0.180 4.530 4.350 -0.000 0.000 0.344 34 T C -0.674 173.984 174.700 -0.071 0.000 1.675 34 T CA -0.632 61.437 62.100 -0.051 0.000 1.076 34 T CB 1.412 70.269 68.868 -0.019 0.000 1.483 34 T HN 0.007 nan 8.240 nan 0.000 0.487 35 K N 1.315 121.585 120.400 -0.216 0.000 2.387 35 K HA 0.246 4.566 4.320 -0.000 0.000 0.198 35 K C 0.760 177.340 176.600 -0.035 0.000 1.022 35 K CA -0.178 55.886 56.287 -0.371 0.000 1.128 35 K CB 0.497 32.548 32.500 -0.749 0.000 0.853 35 K HN 0.433 nan 8.250 nan 0.000 0.523 36 S N 1.752 117.466 115.700 0.022 0.000 2.562 36 S HA 0.108 4.578 4.470 -0.000 0.000 0.281 36 S C -1.921 172.781 174.600 0.170 0.000 1.333 36 S CA -1.353 56.881 58.200 0.056 0.000 1.052 36 S CB 0.736 63.938 63.200 0.002 0.000 0.884 36 S HN -0.056 nan 8.310 nan 0.000 0.506 37 P HA 0.067 nan 4.420 nan 0.000 0.242 37 P C -0.180 177.222 177.300 0.170 0.000 1.197 37 P CA 0.264 63.503 63.100 0.231 0.000 0.765 37 P CB 0.117 31.898 31.700 0.136 0.000 0.936 38 S N 0.369 116.070 115.700 0.002 0.000 2.465 38 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 38 S C 0.929 175.221 174.600 -0.513 0.000 1.201 38 S CA -0.675 57.429 58.200 -0.160 0.000 1.053 38 S CB 0.099 63.235 63.200 -0.107 0.000 0.953 38 S HN -0.090 nan 8.310 nan 0.000 0.488 39 L N 6.002 126.892 121.223 -0.554 0.000 2.313 39 L HA 0.163 4.503 4.340 -0.000 0.000 0.214 39 L C 1.625 178.278 176.870 -0.361 0.000 1.119 39 L CA 1.516 55.915 54.840 -0.735 0.000 0.809 39 L CB -0.742 41.110 42.059 -0.346 0.000 0.933 39 L HN 0.697 nan 8.230 nan 0.000 0.449 40 N N 0.507 119.072 118.700 -0.226 0.000 2.216 40 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 40 N C 1.833 177.269 175.510 -0.125 0.000 1.017 40 N CA 1.356 54.327 53.050 -0.132 0.000 0.861 40 N CB -0.323 38.113 38.487 -0.086 0.000 0.986 40 N HN 0.480 nan 8.380 nan 0.000 0.428 41 A N 1.622 124.355 122.820 -0.145 0.000 1.877 41 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 41 A C 2.480 180.001 177.584 -0.104 0.000 1.186 41 A CA 1.822 53.796 52.037 -0.105 0.000 0.620 41 A CB -0.870 18.074 19.000 -0.093 0.000 0.822 41 A HN 0.309 nan 8.150 nan 0.000 0.443 42 A N -0.049 122.668 122.820 -0.172 0.000 1.892 42 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 42 A C 1.572 179.123 177.584 -0.054 0.000 1.188 42 A CA 1.579 53.552 52.037 -0.108 0.000 0.631 42 A CB -0.448 18.442 19.000 -0.183 0.000 0.822 42 A HN 0.561 nan 8.150 nan 0.000 0.447 46 L N 2.363 123.603 121.223 0.029 0.000 2.017 46 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 46 L C 1.559 178.436 176.870 0.013 0.000 1.073 46 L CA 2.253 57.111 54.840 0.030 0.000 0.745 46 L CB -0.213 41.866 42.059 0.034 0.000 0.894 46 L HN 0.044 nan 8.230 nan 0.000 0.432 47 D N -0.311 120.093 120.400 0.008 0.000 2.144 47 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 47 D C 2.081 178.382 176.300 0.003 0.000 0.984 47 D CA 1.426 55.428 54.000 0.004 0.000 0.834 47 D CB -0.042 40.758 40.800 0.001 0.000 0.955 47 D HN 0.467 nan 8.370 nan 0.000 0.465 48 K N 0.849 121.252 120.400 0.006 0.000 2.001 48 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 48 K C 2.115 178.720 176.600 0.008 0.000 1.048 48 K CA 1.185 57.475 56.287 0.006 0.000 0.932 48 K CB -0.064 32.441 32.500 0.008 0.000 0.715 48 K HN -0.019 nan 8.250 nan 0.000 0.437 49 A N 1.491 124.320 122.820 0.015 0.000 1.892 49 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 49 A C 2.000 179.575 177.584 -0.016 0.000 1.188 49 A CA 1.688 53.729 52.037 0.007 0.000 0.631 49 A CB -0.520 18.485 19.000 0.008 0.000 0.822 49 A HN 0.372 nan 8.150 nan 0.000 0.447 50 I N -1.592 118.968 120.570 -0.016 0.000 3.030 50 I HA 0.104 4.274 4.170 -0.000 0.000 0.270 50 I C 1.682 177.796 176.117 -0.005 0.000 1.211 50 I CA 1.282 62.574 61.300 -0.015 0.000 1.479 50 I CB -1.550 36.444 38.000 -0.010 0.000 1.105 50 I HN 0.554 nan 8.210 nan 0.000 0.447 51 G N 3.236 112.034 108.800 -0.002 0.000 2.248 51 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 51 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 51 G C 0.261 175.161 174.900 0.000 0.000 1.082 51 G CA 0.489 45.589 45.100 -0.000 0.000 0.863 51 G HN 0.672 nan 8.290 nan 0.000 0.495 52 R N -2.121 118.379 120.500 0.001 0.000 2.774 52 R HA 0.436 4.776 4.340 -0.000 0.000 0.279 52 R C -0.948 175.354 176.300 0.002 0.000 1.022 52 R CA -0.560 55.541 56.100 0.002 0.000 0.855 52 R CB -0.044 30.257 30.300 0.002 0.000 1.279 52 R HN 0.376 nan 8.270 nan 0.000 0.485 53 N N 0.680 119.382 118.700 0.002 0.000 2.415 53 N HA 0.049 4.789 4.740 -0.000 0.000 0.250 53 N C 0.456 175.969 175.510 0.005 0.000 1.127 53 N CA 0.284 53.336 53.050 0.002 0.000 0.945 53 N CB 1.417 39.905 38.487 0.001 0.000 1.196 53 N HN 0.687 nan 8.380 nan 0.000 0.499 54 T N 1.187 115.746 114.554 0.007 0.000 3.057 54 T HA 0.165 4.515 4.350 -0.000 0.000 0.254 54 T C 1.163 175.873 174.700 0.015 0.000 1.094 54 T CA 0.299 62.406 62.100 0.012 0.000 1.088 54 T CB -0.389 68.489 68.868 0.016 0.000 0.934 54 T HN 0.765 nan 8.240 nan 0.000 0.497 55 A N 0.680 123.507 122.820 0.011 0.000 2.826 55 A HA 0.107 4.427 4.320 -0.000 0.000 0.274 55 A C 1.836 179.433 177.584 0.021 0.000 1.443 55 A CA 1.258 53.302 52.037 0.012 0.000 0.833 55 A CB -2.354 16.654 19.000 0.013 0.000 1.023 55 A HN 2.184 nan 8.150 nan 0.000 0.600 56 G N -3.943 104.871 108.800 0.024 0.000 2.148 56 G HA2 0.059 4.019 3.960 -0.000 0.000 0.254 56 G HA3 0.059 4.019 3.960 -0.000 0.000 0.254 56 G C 0.241 175.174 174.900 0.055 0.000 0.981 56 G CA 0.618 45.743 45.100 0.041 0.000 0.670 56 G HN 1.892 nan 8.290 nan 0.000 0.528 57 V N 1.718 121.659 119.914 0.044 0.000 2.588 57 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 57 V C 0.469 176.587 176.094 0.039 0.000 1.042 57 V CA -0.417 61.911 62.300 0.048 0.000 0.877 57 V CB 1.889 33.736 31.823 0.039 0.000 0.996 57 V HN 0.719 nan 8.190 nan 0.000 0.425 58 I N 1.084 121.681 120.570 0.045 0.000 3.108 58 I HA 0.885 5.055 4.170 -0.000 0.000 0.312 58 I C 0.272 176.412 176.117 0.037 0.000 1.095 58 I CA -0.621 60.701 61.300 0.036 0.000 1.000 58 I CB 2.557 40.578 38.000 0.036 0.000 1.229 58 I HN 0.646 nan 8.210 nan 0.000 0.454 59 T N -1.132 113.440 114.554 0.030 0.000 2.881 59 T HA 0.284 4.634 4.350 -0.000 0.000 0.278 59 T C 0.763 175.486 174.700 0.039 0.000 0.982 59 T CA -0.556 61.561 62.100 0.029 0.000 0.989 59 T CB 1.688 70.567 68.868 0.018 0.000 1.058 59 T HN 0.881 nan 8.240 nan 0.000 0.529 60 K N -0.064 120.359 120.400 0.038 0.000 2.147 60 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 60 K C 1.343 177.969 176.600 0.043 0.000 1.049 60 K CA 1.522 57.842 56.287 0.055 0.000 0.936 60 K CB -0.254 32.274 32.500 0.046 0.000 0.722 60 K HN 0.568 nan 8.250 nan 0.000 0.446 61 D N 0.951 121.360 120.400 0.015 0.000 2.117 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 61 D C 1.643 177.956 176.300 0.021 0.000 0.982 61 D CA 1.146 55.146 54.000 -0.000 0.000 0.828 61 D CB 0.006 40.800 40.800 -0.010 0.000 0.967 61 D HN 0.368 nan 8.370 nan 0.000 0.464 62 E N 0.570 120.786 120.200 0.027 0.000 2.106 62 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 62 E C 2.058 178.689 176.600 0.051 0.000 0.984 62 E CA 0.892 57.309 56.400 0.028 0.000 0.806 62 E CB -0.010 29.702 29.700 0.019 0.000 0.750 62 E HN 0.178 nan 8.360 nan 0.000 0.458 63 A N 1.596 124.464 122.820 0.080 0.000 1.898 63 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 63 A C 1.940 179.655 177.584 0.218 0.000 1.181 63 A CA 1.272 53.389 52.037 0.134 0.000 0.620 63 A CB -0.308 18.779 19.000 0.145 0.000 0.819 63 A HN 0.143 nan 8.150 nan 0.000 0.442 64 E N -0.441 119.867 120.200 0.180 0.000 2.106 64 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 64 E C 2.078 178.800 176.600 0.204 0.000 0.984 64 E CA 1.343 57.855 56.400 0.188 0.000 0.806 64 E CB -0.132 29.537 29.700 -0.052 0.000 0.750 64 E HN 0.681 nan 8.360 nan 0.000 0.458 65 K N 1.193 121.661 120.400 0.114 0.000 2.026 65 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 65 K C 2.196 178.861 176.600 0.107 0.000 1.048 65 K CA 0.883 57.222 56.287 0.087 0.000 0.929 65 K CB -0.064 32.460 32.500 0.041 0.000 0.713 65 K HN 0.052 nan 8.250 nan 0.000 0.439 66 L N 0.298 121.578 121.223 0.096 0.000 2.042 66 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 66 L C 2.439 179.431 176.870 0.202 0.000 1.076 66 L CA 1.360 56.237 54.840 0.062 0.000 0.749 66 L CB -0.465 41.538 42.059 -0.094 0.000 0.893 66 L HN 0.263 nan 8.230 nan 0.000 0.432 67 F N 1.052 121.105 119.950 0.172 0.000 2.102 67 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 67 F C 2.174 178.123 175.800 0.249 0.000 1.105 67 F CA 1.992 60.157 58.000 0.275 0.000 1.239 67 F CB -0.287 38.905 39.000 0.321 0.000 0.991 67 F HN 0.092 nan 8.300 nan 0.000 0.474 68 N N -0.325 118.472 118.700 0.162 0.000 2.166 68 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 68 N C 1.736 177.228 175.510 -0.030 0.000 1.019 68 N CA 1.444 54.507 53.050 0.022 0.000 0.856 68 N CB -0.180 38.368 38.487 0.102 0.000 0.993 68 N HN 0.496 nan 8.380 nan 0.000 0.426 69 Q N 0.273 120.085 119.800 0.020 0.000 2.119 69 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 69 Q C 0.989 176.989 176.000 -0.001 0.000 0.972 69 Q CA 0.948 56.760 55.803 0.015 0.000 0.847 69 Q CB 0.152 28.911 28.738 0.035 0.000 0.903 69 Q HN 0.369 nan 8.270 nan 0.000 0.433 70 D N -0.135 120.271 120.400 0.009 0.000 2.144 70 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 70 D C 1.930 178.220 176.300 -0.016 0.000 0.978 70 D CA 0.772 54.761 54.000 -0.018 0.000 0.833 70 D CB -0.017 40.803 40.800 0.033 0.000 0.961 70 D HN 0.036 nan 8.370 nan 0.000 0.470 71 V N 1.523 121.393 119.914 -0.073 0.000 2.307 71 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 71 V C 1.839 177.927 176.094 -0.010 0.000 1.045 71 V CA 1.646 63.921 62.300 -0.042 0.000 1.024 71 V CB -0.375 31.282 31.823 -0.278 0.000 0.651 71 V HN 0.069 nan 8.190 nan 0.000 0.449 72 D N 0.573 120.955 120.400 -0.031 0.000 2.123 72 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 72 D C 2.212 178.498 176.300 -0.024 0.000 0.992 72 D CA 1.682 55.673 54.000 -0.014 0.000 0.833 72 D CB -0.333 40.462 40.800 -0.009 0.000 0.954 72 D HN 0.447 nan 8.370 nan 0.000 0.455 73 A N 1.017 123.819 122.820 -0.030 0.000 1.898 73 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 73 A C 2.323 179.874 177.584 -0.055 0.000 1.181 73 A CA 2.094 54.104 52.037 -0.045 0.000 0.620 73 A CB -0.655 18.313 19.000 -0.055 0.000 0.819 73 A HN 0.234 nan 8.150 nan 0.000 0.442 74 A N -0.486 122.310 122.820 -0.041 0.000 1.902 74 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 74 A C 2.238 179.781 177.584 -0.068 0.000 1.181 74 A CA 1.814 53.834 52.037 -0.028 0.000 0.623 74 A CB -0.932 18.121 19.000 0.089 0.000 0.818 74 A HN 0.374 nan 8.150 nan 0.000 0.443 75 V N 0.294 120.163 119.914 -0.075 0.000 2.261 75 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 75 V C 2.634 178.616 176.094 -0.187 0.000 1.047 75 V CA 2.248 64.441 62.300 -0.179 0.000 1.015 75 V CB -0.891 30.885 31.823 -0.078 0.000 0.642 75 V HN 0.535 nan 8.190 nan 0.000 0.446 76 R N 0.273 120.712 120.500 -0.101 0.000 2.103 76 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 76 R C 2.464 178.710 176.300 -0.089 0.000 1.142 76 R CA 1.620 57.672 56.100 -0.080 0.000 0.960 76 R CB -0.986 29.285 30.300 -0.049 0.000 0.858 76 R HN 0.608 nan 8.270 nan 0.000 0.439 77 G N 1.426 110.173 108.800 -0.089 0.000 2.421 77 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 77 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 77 G C 1.496 176.339 174.900 -0.095 0.000 1.171 77 G CA 0.571 45.624 45.100 -0.078 0.000 0.775 77 G HN 0.167 nan 8.290 nan 0.000 0.543 78 I N 0.502 120.983 120.570 -0.147 0.000 2.208 78 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 78 I C 2.604 178.622 176.117 -0.165 0.000 1.097 78 I CA 0.780 61.971 61.300 -0.181 0.000 1.363 78 I CB -0.148 37.637 38.000 -0.359 0.000 1.051 78 I HN 0.127 nan 8.210 nan 0.000 0.413 79 L N -0.063 121.048 121.223 -0.188 0.000 2.275 79 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 79 L C 2.263 179.103 176.870 -0.051 0.000 1.119 79 L CA 1.045 55.823 54.840 -0.104 0.000 0.790 79 L CB -0.441 41.566 42.059 -0.087 0.000 0.919 79 L HN 0.179 nan 8.230 nan 0.000 0.443 80 R N -0.676 119.792 120.500 -0.054 0.000 2.317 80 R HA 0.078 4.418 4.340 -0.000 0.000 0.208 80 R C 0.484 176.769 176.300 -0.026 0.000 0.914 80 R CA -0.157 55.923 56.100 -0.033 0.000 1.060 80 R CB 0.018 30.298 30.300 -0.033 0.000 1.015 80 R HN 0.185 nan 8.270 nan 0.000 0.498 81 N N 0.636 119.319 118.700 -0.029 0.000 2.422 81 N HA 0.126 4.866 4.740 -0.000 0.000 0.266 81 N C 0.382 175.890 175.510 -0.003 0.000 1.007 81 N CA 0.028 53.068 53.050 -0.016 0.000 0.941 81 N CB 1.778 40.255 38.487 -0.017 0.000 1.115 81 N HN 0.019 nan 8.380 nan 0.000 0.492 82 A N 4.495 127.317 122.820 0.002 0.000 1.969 82 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 82 A C 1.738 179.331 177.584 0.016 0.000 1.169 82 A CA 1.334 53.376 52.037 0.009 0.000 0.635 82 A CB -0.073 18.931 19.000 0.006 0.000 0.810 82 A HN 0.774 nan 8.150 nan 0.000 0.445 83 K N -0.684 119.726 120.400 0.016 0.000 2.418 83 K HA 0.231 4.551 4.320 -0.000 0.000 0.195 83 K C 1.256 177.879 176.600 0.037 0.000 1.035 83 K CA 0.566 56.868 56.287 0.025 0.000 1.003 83 K CB -0.003 32.511 32.500 0.024 0.000 0.793 83 K HN 0.455 nan 8.250 nan 0.000 0.494 84 L N -0.136 121.109 121.223 0.036 0.000 2.500 84 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 84 L C 2.272 179.192 176.870 0.083 0.000 1.057 84 L CA 0.104 54.977 54.840 0.055 0.000 0.854 84 L CB -0.119 41.960 42.059 0.034 0.000 1.078 84 L HN 0.003 nan 8.230 nan 0.000 0.480 85 K N 1.273 121.707 120.400 0.056 0.000 2.034 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 85 K C -0.608 176.071 176.600 0.131 0.000 1.051 85 K CA 2.010 58.349 56.287 0.085 0.000 0.931 85 K CB -0.767 31.761 32.500 0.047 0.000 0.715 85 K HN 0.115 nan 8.250 nan 0.000 0.446 86 P HA -0.190 nan 4.420 nan 0.000 0.214 86 P C 1.543 178.893 177.300 0.083 0.000 1.163 86 P CA 1.053 64.197 63.100 0.072 0.000 0.883 86 P CB -0.030 31.696 31.700 0.044 0.000 0.788 87 V N -1.442 118.525 119.914 0.088 0.000 2.343 87 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 87 V C 2.262 178.434 176.094 0.129 0.000 1.051 87 V CA 1.720 64.070 62.300 0.084 0.000 1.036 87 V CB -1.193 30.668 31.823 0.063 0.000 0.654 87 V HN 0.010 nan 8.190 nan 0.000 0.451 88 Y N 1.161 121.490 120.300 0.048 0.000 2.145 88 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 88 Y C 2.326 178.260 175.900 0.056 0.000 1.145 88 Y CA 2.377 60.513 58.100 0.059 0.000 1.148 88 Y CB -0.379 38.112 38.460 0.052 0.000 0.981 88 Y HN 0.380 nan 8.280 nan 0.000 0.507 89 D N -0.504 120.009 120.400 0.189 0.000 2.123 89 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 89 D C 2.452 178.754 176.300 0.003 0.000 0.992 89 D CA 1.895 55.949 54.000 0.091 0.000 0.833 89 D CB -0.551 40.317 40.800 0.113 0.000 0.954 89 D HN 0.503 nan 8.370 nan 0.000 0.455 90 S N -0.404 115.310 115.700 0.023 0.000 2.453 90 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 90 S C 1.108 175.729 174.600 0.036 0.000 1.005 90 S CA 0.004 58.220 58.200 0.026 0.000 0.949 90 S CB -0.323 62.898 63.200 0.035 0.000 0.774 90 S HN 0.123 nan 8.310 nan 0.000 0.510 91 L N 3.391 124.613 121.223 -0.000 0.000 2.417 91 L HA 0.290 4.630 4.340 -0.000 0.000 0.268 91 L C 0.668 177.493 176.870 -0.074 0.000 1.158 91 L CA -0.767 54.081 54.840 0.014 0.000 0.819 91 L CB 0.365 42.426 42.059 0.004 0.000 1.112 91 L HN 0.417 nan 8.230 nan 0.000 0.458 92 D N 1.731 122.100 120.400 -0.051 0.000 2.384 92 D HA 0.060 4.700 4.640 -0.000 0.000 0.244 92 D C 0.815 177.030 176.300 -0.142 0.000 1.251 92 D CA -0.102 53.844 54.000 -0.090 0.000 0.961 92 D CB 1.191 41.932 40.800 -0.098 0.000 1.116 92 D HN 0.568 nan 8.370 nan 0.000 0.484 93 A N 0.533 123.280 122.820 -0.120 0.000 1.902 93 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 93 A C 2.392 179.871 177.584 -0.175 0.000 1.181 93 A CA 1.476 53.455 52.037 -0.098 0.000 0.623 93 A CB -0.893 18.103 19.000 -0.005 0.000 0.818 93 A HN 0.431 nan 8.150 nan 0.000 0.443 94 V N -0.043 119.660 119.914 -0.351 0.000 2.358 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 94 V C 2.586 178.352 176.094 -0.547 0.000 1.047 94 V CA 2.186 64.033 62.300 -0.755 0.000 1.035 94 V CB -0.786 30.457 31.823 -0.966 0.000 0.658 94 V HN 0.525 nan 8.190 nan 0.000 0.452 95 R N -0.415 119.875 120.500 -0.351 0.000 2.148 95 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 95 R C 2.482 178.763 176.300 -0.032 0.000 1.088 95 R CA 0.810 56.803 56.100 -0.179 0.000 0.985 95 R CB -0.252 30.022 30.300 -0.043 0.000 0.880 95 R HN 0.483 nan 8.270 nan 0.000 0.451 96 R N 0.379 120.826 120.500 -0.089 0.000 2.092 96 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 96 R C 2.294 178.632 176.300 0.064 0.000 1.119 96 R CA 1.286 57.370 56.100 -0.027 0.000 0.970 96 R CB -0.261 29.928 30.300 -0.185 0.000 0.864 96 R HN 0.169 nan 8.270 nan 0.000 0.440 97 A N 1.257 124.067 122.820 -0.015 0.000 1.902 97 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 97 A C 2.358 179.914 177.584 -0.046 0.000 1.181 97 A CA 1.664 53.720 52.037 0.033 0.000 0.623 97 A CB -0.588 18.501 19.000 0.149 0.000 0.818 97 A HN 0.390 nan 8.150 nan 0.000 0.443 98 A N -0.659 122.043 122.820 -0.197 0.000 1.902 98 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 98 A C 2.133 179.648 177.584 -0.116 0.000 1.181 98 A CA 1.715 53.547 52.037 -0.343 0.000 0.623 98 A CB -0.564 17.848 19.000 -0.980 0.000 0.818 98 A HN 0.595 nan 8.150 nan 0.000 0.443 99 L N -0.172 121.123 121.223 0.119 0.000 2.056 99 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 99 L C 2.239 179.210 176.870 0.169 0.000 1.078 99 L CA 1.620 56.624 54.840 0.274 0.000 0.749 99 L CB -0.376 41.890 42.059 0.344 0.000 0.901 99 L HN 0.425 nan 8.230 nan 0.000 0.433 100 I N -0.250 120.420 120.570 0.168 0.000 2.286 100 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 100 I C 2.385 178.591 176.117 0.149 0.000 1.115 100 I CA 1.337 62.738 61.300 0.169 0.000 1.392 100 I CB -0.606 37.483 38.000 0.149 0.000 1.065 100 I HN 0.451 nan 8.210 nan 0.000 0.418 101 N N 1.398 120.129 118.700 0.052 0.000 2.061 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 101 N C 1.955 177.544 175.510 0.132 0.000 1.030 101 N CA 1.866 54.941 53.050 0.043 0.000 0.856 101 N CB -0.137 38.359 38.487 0.014 0.000 1.023 101 N HN 0.294 nan 8.380 nan 0.000 0.424 102 M N 0.016 119.654 119.600 0.065 0.000 2.149 102 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 102 M C 2.193 178.502 176.300 0.014 0.000 1.064 102 M CA 1.125 56.389 55.300 -0.060 0.000 1.102 102 M CB -0.171 32.294 32.600 -0.225 0.000 1.369 102 M HN -0.031 nan 8.290 nan 0.000 0.408 103 V N -0.482 119.494 119.914 0.103 0.000 2.427 103 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 103 V C 1.993 178.185 176.094 0.163 0.000 1.051 103 V CA 1.763 64.132 62.300 0.115 0.000 1.048 103 V CB -0.686 31.210 31.823 0.122 0.000 0.666 103 V HN 0.337 nan 8.190 nan 0.000 0.456 104 F N -0.095 119.876 119.950 0.035 0.000 2.186 104 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 104 F C 2.635 178.478 175.800 0.072 0.000 1.090 104 F CA 1.959 59.996 58.000 0.061 0.000 1.307 104 F CB -0.000 39.062 39.000 0.105 0.000 1.019 104 F HN 0.129 nan 8.300 nan 0.000 0.489 105 Q N 0.358 120.314 119.800 0.260 0.000 2.096 105 Q HA -0.157 4.183 4.340 -0.000 0.000 0.197 105 Q C 1.839 177.916 176.000 0.128 0.000 0.964 105 Q CA 1.662 57.584 55.803 0.198 0.000 0.838 105 Q CB 0.083 28.956 28.738 0.225 0.000 0.906 105 Q HN 0.518 nan 8.270 nan 0.000 0.444 106 M N -2.875 116.770 119.600 0.074 0.000 2.300 106 M HA 0.432 4.912 4.480 -0.000 0.000 0.313 106 M C 0.366 176.689 176.300 0.038 0.000 0.988 106 M CA 0.347 55.682 55.300 0.058 0.000 1.012 106 M CB 1.593 34.219 32.600 0.043 0.000 1.586 106 M HN 0.077 nan 8.290 nan 0.000 0.562 107 G N 1.901 110.714 108.800 0.022 0.000 2.705 107 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 107 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 107 G C -0.118 174.787 174.900 0.008 0.000 1.285 107 G CA 0.052 45.151 45.100 -0.003 0.000 0.800 107 G HN 0.525 nan 8.290 nan 0.000 0.611 108 E N -0.387 119.810 120.200 -0.006 0.000 2.049 108 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 108 E C 2.696 179.305 176.600 0.015 0.000 1.007 108 E CA 2.304 58.705 56.400 0.001 0.000 0.809 108 E CB -0.179 29.510 29.700 -0.018 0.000 0.749 108 E HN 0.659 nan 8.360 nan 0.000 0.450 109 T N -0.424 114.133 114.554 0.006 0.000 2.720 109 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 109 T C 1.698 176.410 174.700 0.020 0.000 1.037 109 T CA 1.250 63.354 62.100 0.008 0.000 1.144 109 T CB -0.590 68.277 68.868 -0.003 0.000 0.864 109 T HN 0.398 nan 8.240 nan 0.000 0.444 110 G N 0.708 109.526 108.800 0.031 0.000 2.408 110 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 110 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 110 G C 1.690 176.676 174.900 0.143 0.000 1.150 110 G CA 0.653 45.783 45.100 0.049 0.000 0.776 110 G HN 0.444 nan 8.290 nan 0.000 0.542 111 V N 1.509 121.512 119.914 0.149 0.000 2.427 111 V HA -0.060 4.060 4.120 -0.000 0.000 0.248 111 V C 3.230 179.475 176.094 0.252 0.000 1.051 111 V CA 1.701 64.136 62.300 0.224 0.000 1.048 111 V CB -0.629 31.227 31.823 0.055 0.000 0.666 111 V HN 0.437 nan 8.190 nan 0.000 0.456 112 A N 0.520 123.414 122.820 0.123 0.000 2.178 112 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 112 A C 2.214 179.843 177.584 0.075 0.000 1.157 112 A CA 1.420 53.510 52.037 0.088 0.000 0.689 112 A CB -0.776 18.249 19.000 0.041 0.000 0.787 112 A HN 0.550 nan 8.150 nan 0.000 0.465 113 G N -1.635 107.195 108.800 0.050 0.000 2.650 113 G HA2 0.120 4.079 3.960 -0.000 0.000 0.214 113 G HA3 0.120 4.079 3.960 -0.000 0.000 0.214 113 G C 0.412 175.225 174.900 -0.146 0.000 1.136 113 G CA -0.043 45.007 45.100 -0.084 0.000 0.789 113 G HN 0.441 nan 8.290 nan 0.000 0.536 114 F N 2.248 122.192 119.950 -0.010 0.000 2.669 114 F HA 0.218 4.745 4.527 -0.000 0.000 0.353 114 F C 1.940 177.736 175.800 -0.006 0.000 1.192 114 F CA -0.364 57.636 58.000 -0.000 0.000 1.317 114 F CB -0.179 38.816 39.000 -0.008 0.000 1.652 114 F HN -0.087 nan 8.300 nan 0.000 0.608 115 T N -0.531 114.079 114.554 0.094 0.000 2.597 115 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 115 T C 2.029 176.764 174.700 0.058 0.000 1.053 115 T CA 1.875 64.011 62.100 0.059 0.000 1.165 115 T CB -0.125 68.756 68.868 0.022 0.000 0.863 115 T HN 0.395 nan 8.240 nan 0.000 0.427 116 N N 1.105 119.840 118.700 0.058 0.000 2.043 116 N HA -0.060 4.680 4.740 -0.000 0.000 0.193 116 N C 2.272 177.810 175.510 0.048 0.000 1.037 116 N CA 1.318 54.395 53.050 0.044 0.000 0.851 116 N CB -0.698 37.815 38.487 0.044 0.000 1.027 116 N HN 0.285 nan 8.380 nan 0.000 0.422 117 S N 1.507 117.264 115.700 0.094 0.000 2.370 117 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 117 S C 2.209 176.798 174.600 -0.018 0.000 1.033 117 S CA 0.757 58.991 58.200 0.057 0.000 1.011 117 S CB -0.348 62.921 63.200 0.116 0.000 0.852 117 S HN 0.244 nan 8.310 nan 0.000 0.457 118 L N 0.808 122.037 121.223 0.010 0.000 2.083 118 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 118 L C 2.698 179.550 176.870 -0.029 0.000 1.083 118 L CA 1.322 56.148 54.840 -0.024 0.000 0.752 118 L CB -0.440 41.634 42.059 0.026 0.000 0.899 118 L HN 0.237 nan 8.230 nan 0.000 0.433 119 R N 0.139 120.630 120.500 -0.015 0.000 2.081 119 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 119 R C 2.346 178.609 176.300 -0.062 0.000 1.131 119 R CA 1.427 57.510 56.100 -0.029 0.000 0.960 119 R CB -0.109 30.181 30.300 -0.017 0.000 0.856 119 R HN 0.267 nan 8.270 nan 0.000 0.436 120 M N 0.121 119.682 119.600 -0.064 0.000 2.175 120 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 120 M C 2.106 178.313 176.300 -0.155 0.000 1.063 120 M CA 1.453 56.694 55.300 -0.099 0.000 1.119 120 M CB -0.081 32.483 32.600 -0.060 0.000 1.377 120 M HN 0.193 nan 8.290 nan 0.000 0.415 121 L N -0.431 120.724 121.223 -0.114 0.000 2.056 121 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 121 L C 2.628 179.443 176.870 -0.092 0.000 1.078 121 L CA 1.365 56.170 54.840 -0.059 0.000 0.749 121 L CB -0.699 41.294 42.059 -0.110 0.000 0.901 121 L HN 0.415 nan 8.230 nan 0.000 0.433 122 Q N 0.113 119.866 119.800 -0.078 0.000 2.170 122 Q HA -0.240 4.100 4.340 -0.000 0.000 0.203 122 Q C 1.772 177.692 176.000 -0.133 0.000 0.976 122 Q CA 1.428 57.194 55.803 -0.062 0.000 0.858 122 Q CB 0.123 28.840 28.738 -0.034 0.000 0.907 122 Q HN 0.558 nan 8.270 nan 0.000 0.433 123 Q N -0.230 119.452 119.800 -0.197 0.000 2.320 123 Q HA 0.056 4.396 4.340 -0.000 0.000 0.201 123 Q C -0.557 175.194 176.000 -0.414 0.000 0.910 123 Q CA -0.002 55.662 55.803 -0.232 0.000 0.946 123 Q CB 0.488 29.121 28.738 -0.174 0.000 1.062 123 Q HN 0.200 nan 8.270 nan 0.000 0.503 124 K N 0.586 120.570 120.400 -0.693 0.000 3.071 124 K HA -0.211 4.109 4.320 -0.000 0.000 0.265 124 K C -0.631 175.137 176.600 -1.387 0.000 1.060 124 K CA 0.582 55.944 56.287 -1.542 0.000 0.767 124 K CB -1.171 30.755 32.500 -0.958 0.000 1.241 124 K HN 0.264 nan 8.250 nan 0.000 0.486 125 R N 0.200 120.224 120.500 -0.794 0.000 3.436 125 R HA 0.095 4.435 4.340 -0.000 0.000 0.247 125 R C 0.687 176.844 176.300 -0.239 0.000 1.434 125 R CA -0.372 55.467 56.100 -0.434 0.000 1.543 125 R CB -0.164 29.998 30.300 -0.230 0.000 1.289 125 R HN 0.303 nan 8.270 nan 0.000 0.664 126 W N 0.689 121.984 121.300 -0.009 0.000 2.318 126 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 126 W C 1.306 177.836 176.519 0.019 0.000 1.221 126 W CA 0.440 57.790 57.345 0.009 0.000 1.266 126 W CB -0.088 29.390 29.460 0.031 0.000 1.150 126 W HN 0.347 nan 8.180 nan 0.000 0.496 127 D N 0.068 120.602 120.400 0.222 0.000 2.144 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 127 D C 1.846 178.196 176.300 0.083 0.000 0.978 127 D CA 1.346 55.427 54.000 0.135 0.000 0.833 127 D CB -0.592 40.263 40.800 0.092 0.000 0.961 127 D HN 0.323 nan 8.370 nan 0.000 0.470 128 E N 0.308 120.535 120.200 0.045 0.000 2.072 128 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 128 E C 2.032 178.654 176.600 0.037 0.000 0.985 128 E CA 0.767 57.180 56.400 0.021 0.000 0.801 128 E CB 0.064 29.755 29.700 -0.015 0.000 0.750 128 E HN 0.157 nan 8.360 nan 0.000 0.452 129 A N 1.270 124.118 122.820 0.047 0.000 1.902 129 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 129 A C 2.346 179.984 177.584 0.090 0.000 1.181 129 A CA 1.697 53.761 52.037 0.045 0.000 0.623 129 A CB -0.540 18.473 19.000 0.020 0.000 0.818 129 A HN 0.318 nan 8.150 nan 0.000 0.443 130 A N -0.533 122.366 122.820 0.132 0.000 1.877 130 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 130 A C 2.204 179.839 177.584 0.086 0.000 1.186 130 A CA 1.812 53.938 52.037 0.149 0.000 0.620 130 A CB -1.002 18.093 19.000 0.158 0.000 0.822 130 A HN 0.418 nan 8.150 nan 0.000 0.443 131 V N 1.116 121.062 119.914 0.054 0.000 2.490 131 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 131 V C 2.449 178.553 176.094 0.017 0.000 1.061 131 V CA 2.077 64.384 62.300 0.012 0.000 1.064 131 V CB -0.930 30.899 31.823 0.010 0.000 0.670 131 V HN 0.683 nan 8.190 nan 0.000 0.461 132 N N 0.170 118.903 118.700 0.055 0.000 2.171 132 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 132 N C 1.860 177.459 175.510 0.149 0.000 1.021 132 N CA 1.224 54.324 53.050 0.084 0.000 0.854 132 N CB -0.009 38.529 38.487 0.086 0.000 0.994 132 N HN 0.407 nan 8.380 nan 0.000 0.426 133 L N 0.835 122.170 121.223 0.186 0.000 2.131 133 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 133 L C 2.325 179.367 176.870 0.287 0.000 1.092 133 L CA 0.949 55.981 54.840 0.320 0.000 0.759 133 L CB -0.355 41.924 42.059 0.366 0.000 0.903 133 L HN 0.137 nan 8.230 nan 0.000 0.435 134 A N -0.403 122.442 122.820 0.040 0.000 2.209 134 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 134 A C 1.983 179.389 177.584 -0.297 0.000 1.158 134 A CA 0.979 52.792 52.037 -0.373 0.000 0.742 134 A CB -0.245 18.381 19.000 -0.624 0.000 0.790 134 A HN 0.341 nan 8.150 nan 0.000 0.472 135 K N 0.651 121.040 120.400 -0.019 0.000 2.374 135 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 135 K C 0.561 177.244 176.600 0.139 0.000 1.023 135 K CA 0.377 56.680 56.287 0.026 0.000 1.103 135 K CB 0.347 32.864 32.500 0.027 0.000 0.848 135 K HN 0.558 nan 8.250 nan 0.000 0.528 136 S N 0.267 116.130 115.700 0.273 0.000 2.624 136 S HA 0.150 4.619 4.470 -0.000 0.000 0.263 136 S C 0.994 175.794 174.600 0.333 0.000 1.287 136 S CA -0.642 57.782 58.200 0.373 0.000 0.990 136 S CB 1.749 65.395 63.200 0.743 0.000 0.950 136 S HN 0.186 nan 8.310 nan 0.000 0.561 137 R N -0.502 120.171 120.500 0.287 0.000 2.148 137 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 137 R C 1.947 178.437 176.300 0.316 0.000 1.088 137 R CA 1.075 57.315 56.100 0.233 0.000 0.985 137 R CB -0.367 30.028 30.300 0.158 0.000 0.880 137 R HN 0.885 nan 8.270 nan 0.000 0.451 138 W N 0.278 121.719 121.300 0.235 0.000 2.338 138 W HA -0.278 4.382 4.660 0.000 0.000 0.304 138 W C 1.550 178.175 176.519 0.177 0.000 1.212 138 W CA 1.524 59.010 57.345 0.234 0.000 1.264 138 W CB -0.834 28.848 29.460 0.369 0.000 1.142 138 W HN 0.132 nan 8.180 nan 0.000 0.512 139 Y N 1.740 122.015 120.300 -0.043 0.000 2.181 139 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 139 Y C 2.162 177.965 175.900 -0.161 0.000 1.146 139 Y CA 2.782 60.699 58.100 -0.304 0.000 1.164 139 Y CB -0.857 37.518 38.460 -0.141 0.000 0.982 139 Y HN 0.026 nan 8.280 nan 0.000 0.515 140 N N -0.461 118.319 118.700 0.134 0.000 2.244 140 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 140 N C 1.597 177.099 175.510 -0.014 0.000 1.016 140 N CA 1.568 54.665 53.050 0.079 0.000 0.866 140 N CB -0.151 38.406 38.487 0.117 0.000 0.980 140 N HN 0.514 nan 8.380 nan 0.000 0.430 141 Q N -0.569 119.230 119.800 -0.001 0.000 2.212 141 Q HA 0.033 4.373 4.340 -0.000 0.000 0.199 141 Q C 0.156 176.119 176.000 -0.063 0.000 0.950 141 Q CA 1.184 56.986 55.803 -0.000 0.000 0.863 141 Q CB 0.351 29.132 28.738 0.072 0.000 0.944 141 Q HN 0.398 nan 8.270 nan 0.000 0.465 142 T N -2.316 112.140 114.554 -0.164 0.000 3.418 142 T HA 0.227 4.577 4.350 -0.000 0.000 0.315 142 T C -2.352 172.068 174.700 -0.466 0.000 1.447 142 T CA -1.528 60.443 62.100 -0.216 0.000 1.641 142 T CB 1.161 69.976 68.868 -0.089 0.000 0.904 142 T HN -0.111 nan 8.240 nan 0.000 0.640 143 P HA -0.150 nan 4.420 nan 0.000 0.216 143 P C 1.135 178.053 177.300 -0.638 0.000 1.150 143 P CA 1.117 63.700 63.100 -0.862 0.000 0.837 143 P CB 0.184 31.543 31.700 -0.569 0.000 0.786 144 N N -0.259 118.223 118.700 -0.363 0.000 2.058 144 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 144 N C 2.257 177.620 175.510 -0.246 0.000 1.037 144 N CA 0.711 53.610 53.050 -0.250 0.000 0.848 144 N CB -0.311 38.076 38.487 -0.167 0.000 1.021 144 N HN 0.077 nan 8.380 nan 0.000 0.422 145 R N 1.060 121.430 120.500 -0.215 0.000 2.075 145 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 145 R C 2.169 178.365 176.300 -0.173 0.000 1.126 145 R CA 1.240 57.270 56.100 -0.117 0.000 0.963 145 R CB -0.166 30.136 30.300 0.004 0.000 0.858 145 R HN 0.155 nan 8.270 nan 0.000 0.435 146 A N 1.356 123.882 122.820 -0.490 0.000 1.933 146 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 146 A C 2.084 179.419 177.584 -0.414 0.000 1.175 146 A CA 1.670 53.170 52.037 -0.896 0.000 0.628 146 A CB -0.470 17.531 19.000 -1.666 0.000 0.814 146 A HN 0.410 nan 8.150 nan 0.000 0.444 147 K N -0.495 119.708 120.400 -0.327 0.000 2.097 147 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 147 K C 2.255 178.814 176.600 -0.069 0.000 1.050 147 K CA 1.143 57.390 56.287 -0.066 0.000 0.938 147 K CB -0.166 32.300 32.500 -0.057 0.000 0.718 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 R N 0.141 120.555 120.500 -0.143 0.000 2.081 148 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 148 R C 2.286 178.571 176.300 -0.025 0.000 1.131 148 R CA 1.483 57.463 56.100 -0.200 0.000 0.960 148 R CB -0.302 29.721 30.300 -0.462 0.000 0.856 148 R HN 0.065 nan 8.270 nan 0.000 0.436 149 V N 1.341 121.307 119.914 0.086 0.000 2.307 149 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 149 V C 2.270 178.377 176.094 0.021 0.000 1.045 149 V CA 1.693 64.064 62.300 0.120 0.000 1.024 149 V CB -0.370 31.658 31.823 0.342 0.000 0.651 149 V HN 0.271 nan 8.190 nan 0.000 0.449 150 I N 0.113 120.799 120.570 0.193 0.000 2.226 150 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 150 I C 2.520 178.741 176.117 0.173 0.000 1.100 150 I CA 1.859 63.340 61.300 0.302 0.000 1.374 150 I CB -0.659 37.506 38.000 0.276 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.093 114.506 114.554 0.074 0.000 2.881 151 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 151 T C 1.854 176.544 174.700 -0.016 0.000 1.068 151 T CA 1.829 63.948 62.100 0.031 0.000 1.131 151 T CB -0.325 68.540 68.868 -0.005 0.000 0.871 151 T HN 0.383 nan 8.240 nan 0.000 0.479 152 T N 1.412 115.927 114.554 -0.065 0.000 2.777 152 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 152 T C 1.562 176.119 174.700 -0.239 0.000 1.040 152 T CA 0.915 62.908 62.100 -0.179 0.000 1.141 152 T CB -0.484 68.251 68.868 -0.221 0.000 0.868 152 T HN 0.431 nan 8.240 nan 0.000 0.444 153 F N 1.344 121.233 119.950 -0.103 0.000 2.234 153 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 153 F C 2.686 178.336 175.800 -0.249 0.000 1.087 153 F CA 0.668 58.565 58.000 -0.170 0.000 1.340 153 F CB -0.137 38.875 39.000 0.020 0.000 1.031 153 F HN 0.001 nan 8.300 nan 0.000 0.500 154 R N -0.264 120.285 120.500 0.081 0.000 2.066 154 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 154 R C 2.237 178.467 176.300 -0.115 0.000 1.131 154 R CA 1.978 58.106 56.100 0.048 0.000 0.955 154 R CB -0.889 29.460 30.300 0.082 0.000 0.851 154 R HN 0.326 nan 8.270 nan 0.000 0.432 155 T N -3.733 110.730 114.554 -0.152 0.000 3.044 155 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 155 T C 1.503 176.038 174.700 -0.276 0.000 1.073 155 T CA 0.563 62.561 62.100 -0.170 0.000 1.125 155 T CB 0.603 69.410 68.868 -0.101 0.000 0.908 155 T HN 0.397 nan 8.240 nan 0.000 0.480 156 G N 1.730 110.300 108.800 -0.382 0.000 2.153 156 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 156 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 156 G C 0.245 174.916 174.900 -0.381 0.000 0.994 156 G CA 0.762 45.600 45.100 -0.436 0.000 0.698 156 G HN 1.245 nan 8.290 nan 0.000 0.521 157 T N -4.449 109.911 114.554 -0.322 0.000 2.926 157 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 157 T C 0.519 175.059 174.700 -0.267 0.000 1.054 157 T CA -0.416 61.520 62.100 -0.274 0.000 1.015 157 T CB 1.362 70.176 68.868 -0.089 0.000 1.167 157 T HN 0.275 nan 8.240 nan 0.000 0.526 158 W N -0.188 121.106 121.300 -0.009 0.000 3.353 158 W HA 0.242 4.902 4.660 -0.000 0.000 0.304 158 W C 1.597 178.170 176.519 0.090 0.000 1.273 158 W CA -0.295 57.074 57.345 0.040 0.000 1.773 158 W CB -0.247 29.219 29.460 0.010 0.000 1.095 158 W HN 0.914 nan 8.180 nan 0.000 0.676 159 D N 1.032 121.555 120.400 0.204 0.000 2.228 159 D HA -0.228 4.412 4.640 -0.000 0.000 0.203 159 D C 2.240 178.589 176.300 0.081 0.000 0.988 159 D CA 1.765 55.839 54.000 0.123 0.000 0.864 159 D CB 0.121 40.953 40.800 0.054 0.000 0.928 159 D HN 0.063 nan 8.370 nan 0.000 0.469 160 A N -1.183 121.678 122.820 0.068 0.000 2.209 160 A HA -0.035 4.285 4.320 -0.000 0.000 0.212 160 A C 0.798 178.199 177.584 -0.306 0.000 1.158 160 A CA 0.533 52.501 52.037 -0.116 0.000 0.742 160 A CB -0.489 18.406 19.000 -0.175 0.000 0.790 160 A HN 0.443 nan 8.150 nan 0.000 0.472 161 Y N -0.326 120.007 120.300 0.055 0.000 2.584 161 Y HA 0.285 4.835 4.550 0.000 0.000 0.254 161 Y C 0.323 176.229 175.900 0.010 0.000 1.177 161 Y CA -0.197 57.923 58.100 0.033 0.000 1.216 161 Y CB 0.430 38.927 38.460 0.062 0.000 1.172 161 Y HN 0.063 nan 8.280 nan 0.000 0.529 162 K N 0.209 120.665 120.400 0.092 0.000 2.203 162 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 162 K C -0.309 176.298 176.600 0.011 0.000 0.944 162 K CA -0.996 55.324 56.287 0.055 0.000 0.829 162 K CB 1.321 33.863 32.500 0.070 0.000 1.125 162 K HN -0.001 nan 8.250 nan 0.000 0.430 163 N N 1.439 120.141 118.700 0.004 0.000 2.725 163 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 163 N C -1.412 174.085 175.510 -0.022 0.000 1.031 163 N CA 0.745 53.790 53.050 -0.009 0.000 0.720 163 N CB -0.945 37.538 38.487 -0.007 0.000 0.930 163 N HN 0.530 nan 8.380 nan 0.000 0.543 164 L N 0.000 121.207 121.223 -0.026 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 164 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502