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 1nqu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 Q N 4.328 124.129 119.800 0.002 0.000 2.288 2 Q HA 0.567 4.907 4.340 -0.000 0.000 0.258 2 Q C -1.116 174.882 176.000 -0.004 0.000 0.957 2 Q CA 0.177 55.963 55.803 -0.028 0.000 0.919 2 Q CB 1.250 30.001 28.738 0.022 0.000 1.185 2 Q HN 0.556 nan 8.270 nan 0.000 0.408 3 I N 3.024 123.541 120.570 -0.087 0.000 2.436 3 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 3 I C -1.182 174.879 176.117 -0.093 0.000 1.010 3 I CA -0.847 60.442 61.300 -0.018 0.000 1.098 3 I CB 1.055 39.046 38.000 -0.014 0.000 1.266 3 I HN 0.525 nan 8.210 nan 0.000 0.434 4 Y N 4.877 125.177 120.300 -0.000 0.000 2.352 4 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 4 Y C 0.105 176.015 175.900 0.016 0.000 0.992 4 Y CA -0.594 57.507 58.100 0.001 0.000 1.100 4 Y CB 1.701 40.154 38.460 -0.012 0.000 1.192 4 Y HN 0.547 nan 8.280 nan 0.000 0.458 5 E N 0.774 121.074 120.200 0.166 0.000 2.430 5 E HA 0.745 5.095 4.350 -0.000 0.000 0.279 5 E C -1.230 175.437 176.600 0.111 0.000 1.003 5 E CA -1.483 54.991 56.400 0.123 0.000 0.801 5 E CB 1.871 31.619 29.700 0.080 0.000 1.313 5 E HN 0.706 nan 8.360 nan 0.000 0.459 6 G N 1.225 110.084 108.800 0.098 0.000 2.372 6 G HA2 0.431 4.391 3.960 -0.000 0.000 0.323 6 G HA3 0.431 4.391 3.960 -0.000 0.000 0.323 6 G C -0.622 174.315 174.900 0.062 0.000 1.152 6 G CA -0.711 44.441 45.100 0.087 0.000 0.906 6 G HN 0.336 nan 8.290 nan 0.000 0.460 7 K N 0.950 121.385 120.400 0.057 0.000 2.140 7 K HA 0.337 4.657 4.320 -0.000 0.000 0.237 7 K C 0.602 177.229 176.600 0.044 0.000 1.045 7 K CA -0.504 55.814 56.287 0.052 0.000 0.896 7 K CB 1.093 33.624 32.500 0.052 0.000 1.122 7 K HN 0.277 nan 8.250 nan 0.000 0.503 8 L N 0.890 122.145 121.223 0.054 0.000 2.857 8 L HA 0.093 4.433 4.340 -0.000 0.000 0.249 8 L C 0.199 177.134 176.870 0.109 0.000 1.172 8 L CA -0.263 54.597 54.840 0.032 0.000 0.980 8 L CB 0.392 42.478 42.059 0.044 0.000 1.299 8 L HN 0.699 nan 8.230 nan 0.000 0.535 9 T N -2.087 112.533 114.554 0.109 0.000 2.856 9 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 9 T C 0.690 175.455 174.700 0.108 0.000 0.980 9 T CA -0.275 61.899 62.100 0.122 0.000 1.091 9 T CB 2.500 71.419 68.868 0.086 0.000 0.936 9 T HN 0.134 nan 8.240 nan 0.000 0.503 10 A N 1.605 124.504 122.820 0.130 0.000 2.535 10 A HA 0.318 4.638 4.320 -0.000 0.000 0.273 10 A C 0.624 178.283 177.584 0.125 0.000 1.267 10 A CA -0.523 51.608 52.037 0.156 0.000 0.940 10 A CB -0.392 18.730 19.000 0.204 0.000 1.101 10 A HN 0.925 nan 8.150 nan 0.000 0.521 11 E N 0.113 120.364 120.200 0.085 0.000 2.558 11 E HA 0.261 4.611 4.350 -0.000 0.000 0.255 11 E C 1.341 177.964 176.600 0.037 0.000 0.968 11 E CA 0.950 57.385 56.400 0.057 0.000 0.939 11 E CB 0.044 29.770 29.700 0.043 0.000 0.921 11 E HN 0.795 nan 8.360 nan 0.000 0.477 12 G N 3.785 112.600 108.800 0.024 0.000 2.212 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.266 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.266 12 G C 0.261 175.131 174.900 -0.050 0.000 0.978 12 G CA 0.360 45.457 45.100 -0.006 0.000 0.632 12 G HN 0.482 nan 8.290 nan 0.000 0.537 13 L N 0.119 121.306 121.223 -0.059 0.000 2.395 13 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 13 L C 0.897 177.540 176.870 -0.378 0.000 1.133 13 L CA -0.564 54.126 54.840 -0.250 0.000 0.812 13 L CB 0.949 42.857 42.059 -0.252 0.000 1.125 13 L HN 0.140 nan 8.230 nan 0.000 0.452 14 R N 2.373 122.511 120.500 -0.602 0.000 2.480 14 R HA 0.587 4.927 4.340 -0.000 0.000 0.306 14 R C -1.524 174.378 176.300 -0.664 0.000 0.958 14 R CA -0.405 55.437 56.100 -0.430 0.000 0.861 14 R CB 1.651 31.820 30.300 -0.218 0.000 1.171 14 R HN 0.276 nan 8.270 nan 0.000 0.445 15 F N 0.179 120.110 119.950 -0.032 0.000 2.532 15 F HA 0.587 5.114 4.527 -0.000 0.000 0.321 15 F C 0.913 176.693 175.800 -0.033 0.000 1.089 15 F CA -0.913 57.063 58.000 -0.041 0.000 0.926 15 F CB 2.302 41.271 39.000 -0.051 0.000 1.168 15 F HN 0.536 nan 8.300 nan 0.000 0.459 16 G N 2.620 111.505 108.800 0.143 0.000 2.379 16 G HA2 0.707 4.667 3.960 -0.000 0.000 0.327 16 G HA3 0.707 4.667 3.960 -0.000 0.000 0.327 16 G C -1.178 173.768 174.900 0.077 0.000 1.145 16 G CA -0.552 44.596 45.100 0.080 0.000 0.905 16 G HN 0.575 nan 8.290 nan 0.000 0.466 17 I N 1.742 122.342 120.570 0.049 0.000 2.436 17 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 17 I C -0.601 175.527 176.117 0.018 0.000 1.010 17 I CA -0.966 60.349 61.300 0.025 0.000 1.098 17 I CB 2.434 40.442 38.000 0.013 0.000 1.266 17 I HN 0.057 nan 8.210 nan 0.000 0.434 18 V N 5.508 125.429 119.914 0.012 0.000 2.384 18 V HA 0.728 4.848 4.120 -0.000 0.000 0.287 18 V C 0.046 176.147 176.094 0.011 0.000 1.020 18 V CA -0.444 61.863 62.300 0.012 0.000 0.850 18 V CB 1.419 33.246 31.823 0.007 0.000 0.987 18 V HN 0.816 nan 8.190 nan 0.000 0.436 19 A N 3.800 126.632 122.820 0.021 0.000 2.343 19 A HA 0.809 5.129 4.320 -0.000 0.000 0.308 19 A C 0.091 177.704 177.584 0.048 0.000 1.092 19 A CA -0.513 51.541 52.037 0.028 0.000 0.751 19 A CB 1.462 20.480 19.000 0.030 0.000 1.203 19 A HN 0.902 nan 8.150 nan 0.000 0.452 20 S N 1.948 117.685 115.700 0.062 0.000 2.617 20 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 20 S C 0.708 175.385 174.600 0.127 0.000 1.292 20 S CA -0.636 57.623 58.200 0.097 0.000 1.010 20 S CB 1.187 64.453 63.200 0.110 0.000 0.944 20 S HN 0.706 nan 8.310 nan 0.000 0.536 21 R N -0.808 119.782 120.500 0.151 0.000 2.237 21 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 21 R C -0.012 176.417 176.300 0.214 0.000 0.956 21 R CA -0.139 56.052 56.100 0.151 0.000 1.029 21 R CB -0.037 30.314 30.300 0.085 0.000 0.972 21 R HN 0.639 nan 8.270 nan 0.000 0.493 22 F N 3.033 123.043 119.950 0.099 0.000 2.572 22 F HA -0.083 4.444 4.527 -0.000 0.000 0.370 22 F C 0.494 176.353 175.800 0.098 0.000 1.103 22 F CA 0.452 58.514 58.000 0.103 0.000 1.286 22 F CB 0.411 39.468 39.000 0.096 0.000 1.105 22 F HN 0.169 nan 8.300 nan 0.000 0.583 23 N N 2.911 121.692 118.700 0.134 0.000 2.735 23 N HA -0.325 4.415 4.740 -0.000 0.000 0.248 23 N C 0.777 176.314 175.510 0.045 0.000 1.083 23 N CA 1.300 54.414 53.050 0.108 0.000 0.703 23 N CB -1.707 36.919 38.487 0.231 0.000 1.005 23 N HN 0.910 nan 8.380 nan 0.000 0.550 24 H N -1.736 117.348 119.070 0.022 0.000 2.456 24 H HA 0.172 4.728 4.556 -0.000 0.000 0.296 24 H C 1.849 177.186 175.328 0.016 0.000 1.079 24 H CA 1.768 57.830 56.048 0.023 0.000 1.322 24 H CB -0.123 29.644 29.762 0.007 0.000 1.388 24 H HN 0.337 nan 8.280 nan 0.000 0.538 25 A N 1.029 123.391 122.820 -0.765 0.000 2.019 25 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 25 A C 2.292 179.777 177.584 -0.164 0.000 1.164 25 A CA 1.469 53.219 52.037 -0.478 0.000 0.644 25 A CB -0.561 18.189 19.000 -0.417 0.000 0.805 25 A HN 0.504 nan 8.150 nan 0.000 0.449 26 L N -1.452 119.709 121.223 -0.104 0.000 2.200 26 L HA -0.014 4.326 4.340 -0.000 0.000 0.200 26 L C 2.395 179.268 176.870 0.005 0.000 1.072 26 L CA 0.410 55.231 54.840 -0.031 0.000 0.787 26 L CB -0.568 41.484 42.059 -0.011 0.000 0.957 26 L HN 0.156 nan 8.230 nan 0.000 0.459 27 V N 0.344 120.276 119.914 0.030 0.000 2.324 27 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 27 V C 2.072 178.198 176.094 0.053 0.000 1.060 27 V CA 1.998 64.329 62.300 0.051 0.000 1.042 27 V CB -0.582 31.292 31.823 0.085 0.000 0.650 27 V HN 0.435 nan 8.190 nan 0.000 0.450 28 D N -0.281 120.159 120.400 0.067 0.000 2.178 28 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 28 D C 2.388 178.717 176.300 0.049 0.000 0.980 28 D CA 0.862 54.905 54.000 0.072 0.000 0.842 28 D CB -0.265 40.600 40.800 0.108 0.000 0.948 28 D HN 0.348 nan 8.370 nan 0.000 0.472 29 R N 0.384 120.904 120.500 0.034 0.000 2.075 29 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 29 R C 2.589 178.915 176.300 0.043 0.000 1.126 29 R CA 0.291 56.410 56.100 0.032 0.000 0.963 29 R CB -0.975 29.336 30.300 0.018 0.000 0.858 29 R HN 0.317 nan 8.270 nan 0.000 0.435 30 L N 0.460 121.706 121.223 0.037 0.000 2.046 30 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 30 L C 2.516 179.410 176.870 0.040 0.000 1.077 30 L CA 1.058 55.922 54.840 0.039 0.000 0.747 30 L CB -0.713 41.356 42.059 0.017 0.000 0.896 30 L HN -0.079 nan 8.230 nan 0.000 0.432 31 V N -0.041 119.893 119.914 0.034 0.000 2.295 31 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 31 V C 2.391 178.506 176.094 0.035 0.000 1.049 31 V CA 1.773 64.090 62.300 0.027 0.000 1.024 31 V CB -0.489 31.352 31.823 0.031 0.000 0.648 31 V HN 0.442 nan 8.190 nan 0.000 0.447 32 E N 0.347 120.576 120.200 0.049 0.000 2.097 32 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 32 E C 2.312 178.969 176.600 0.095 0.000 1.000 32 E CA 1.421 57.857 56.400 0.061 0.000 0.804 32 E CB -0.544 29.191 29.700 0.059 0.000 0.740 32 E HN 0.652 nan 8.360 nan 0.000 0.454 33 G N 0.845 109.722 108.800 0.127 0.000 2.418 33 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 33 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 33 G C 1.663 176.665 174.900 0.169 0.000 1.158 33 G CA 0.817 46.073 45.100 0.260 0.000 0.771 33 G HN 0.355 nan 8.290 nan 0.000 0.545 34 A N 0.729 123.567 122.820 0.029 0.000 1.898 34 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 34 A C 2.400 179.892 177.584 -0.153 0.000 1.181 34 A CA 1.242 53.210 52.037 -0.114 0.000 0.620 34 A CB -0.339 18.603 19.000 -0.095 0.000 0.819 34 A HN 0.367 nan 8.150 nan 0.000 0.442 35 I N -0.341 120.193 120.570 -0.060 0.000 2.252 35 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 35 I C 2.306 178.403 176.117 -0.033 0.000 1.102 35 I CA 1.837 63.108 61.300 -0.048 0.000 1.385 35 I CB -0.395 37.604 38.000 -0.002 0.000 1.064 35 I HN 0.402 nan 8.210 nan 0.000 0.414 36 D N 0.277 120.696 120.400 0.032 0.000 2.123 36 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 36 D C 2.320 178.651 176.300 0.052 0.000 0.992 36 D CA 1.363 55.419 54.000 0.095 0.000 0.833 36 D CB -0.181 40.746 40.800 0.213 0.000 0.954 36 D HN 0.391 nan 8.370 nan 0.000 0.455 37 C N -0.313 118.888 119.300 -0.164 0.000 2.413 37 C HA -0.101 4.359 4.460 -0.000 0.000 0.276 37 C C 2.760 177.614 174.990 -0.226 0.000 1.236 37 C CA 0.650 59.353 59.018 -0.525 0.000 1.735 37 C CB -1.407 25.519 27.740 -1.357 0.000 2.031 37 C HN 0.437 nan 8.230 nan 0.000 0.474 38 I N 0.317 120.715 120.570 -0.286 0.000 2.142 38 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 38 I C 2.535 178.630 176.117 -0.037 0.000 1.078 38 I CA 1.736 62.894 61.300 -0.237 0.000 1.343 38 I CB -0.542 37.272 38.000 -0.310 0.000 1.046 38 I HN 0.195 nan 8.210 nan 0.000 0.405 39 V N 0.725 120.630 119.914 -0.015 0.000 2.295 39 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 39 V C 2.406 178.518 176.094 0.030 0.000 1.049 39 V CA 1.851 64.165 62.300 0.024 0.000 1.024 39 V CB -0.717 31.121 31.823 0.025 0.000 0.648 39 V HN 0.367 nan 8.190 nan 0.000 0.447 40 R N -1.087 119.429 120.500 0.027 0.000 2.276 40 R HA -0.023 4.317 4.340 -0.000 0.000 0.203 40 R C 1.717 177.949 176.300 -0.114 0.000 1.017 40 R CA 0.582 56.672 56.100 -0.017 0.000 1.010 40 R CB -0.194 30.111 30.300 0.009 0.000 0.900 40 R HN 0.629 nan 8.270 nan 0.000 0.469 41 H N -1.120 117.933 119.070 -0.029 0.000 2.539 41 H HA 0.141 4.697 4.556 -0.000 0.000 0.267 41 H C 1.179 176.509 175.328 0.003 0.000 0.982 41 H CA 0.782 56.814 56.048 -0.027 0.000 1.146 41 H CB 0.849 30.558 29.762 -0.088 0.000 1.382 41 H HN 0.426 nan 8.280 nan 0.000 0.577 42 G N -0.499 108.352 108.800 0.085 0.000 2.179 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 42 G C 0.766 175.716 174.900 0.084 0.000 0.990 42 G CA -0.179 44.963 45.100 0.071 0.000 0.646 42 G HN 0.690 nan 8.290 nan 0.000 0.517 43 G N -0.028 108.837 108.800 0.109 0.000 2.467 43 G HA2 0.525 4.485 3.960 -0.000 0.000 0.257 43 G HA3 0.525 4.485 3.960 -0.000 0.000 0.257 43 G C 0.183 175.140 174.900 0.095 0.000 1.227 43 G CA -0.459 44.724 45.100 0.139 0.000 0.835 43 G HN 0.456 nan 8.290 nan 0.000 0.556 44 R N 0.732 121.284 120.500 0.087 0.000 2.357 44 R HA 0.145 4.485 4.340 -0.000 0.000 0.296 44 R C 1.233 177.572 176.300 0.066 0.000 1.052 44 R CA -0.269 55.867 56.100 0.060 0.000 0.988 44 R CB 1.387 31.713 30.300 0.044 0.000 1.025 44 R HN 0.836 nan 8.270 nan 0.000 0.469 45 E N 1.732 121.961 120.200 0.049 0.000 2.153 45 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 45 E C 0.596 177.222 176.600 0.044 0.000 0.988 45 E CA 1.566 57.993 56.400 0.045 0.000 0.811 45 E CB -0.035 29.685 29.700 0.033 0.000 0.746 45 E HN 0.597 nan 8.360 nan 0.000 0.466 46 E N 0.543 120.765 120.200 0.037 0.000 2.333 46 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 46 E C 0.655 177.274 176.600 0.031 0.000 1.007 46 E CA 1.212 57.629 56.400 0.029 0.000 0.845 46 E CB -0.036 29.677 29.700 0.021 0.000 0.766 46 E HN 0.328 nan 8.360 nan 0.000 0.507 47 D N -0.273 120.153 120.400 0.044 0.000 2.342 47 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 47 D C -0.121 176.221 176.300 0.070 0.000 1.101 47 D CA 0.100 54.123 54.000 0.038 0.000 0.837 47 D CB 0.282 41.099 40.800 0.028 0.000 0.938 47 D HN 0.182 nan 8.370 nan 0.000 0.508 48 I N 0.476 121.097 120.570 0.085 0.000 2.392 48 I HA 0.167 4.337 4.170 -0.000 0.000 0.295 48 I C 0.191 176.344 176.117 0.060 0.000 0.985 48 I CA -0.188 61.173 61.300 0.103 0.000 1.221 48 I CB 1.819 39.874 38.000 0.091 0.000 1.366 48 I HN -0.352 nan 8.210 nan 0.000 0.467 49 T N 7.058 121.647 114.554 0.057 0.000 2.770 49 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 49 T C -0.617 174.104 174.700 0.036 0.000 0.988 49 T CA -0.361 61.760 62.100 0.036 0.000 0.957 49 T CB 1.166 70.049 68.868 0.024 0.000 0.930 49 T HN 0.212 nan 8.240 nan 0.000 0.443 50 L N 5.595 126.835 121.223 0.028 0.000 2.296 50 L HA 0.730 5.070 4.340 -0.000 0.000 0.286 50 L C -1.020 175.862 176.870 0.021 0.000 1.023 50 L CA -0.441 54.413 54.840 0.025 0.000 0.812 50 L CB 1.172 43.245 42.059 0.023 0.000 1.223 50 L HN 0.406 nan 8.230 nan 0.000 0.421 51 V N 5.969 125.895 119.914 0.020 0.000 2.448 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 51 V C -0.009 176.098 176.094 0.022 0.000 1.025 51 V CA -0.686 61.625 62.300 0.019 0.000 0.859 51 V CB 1.648 33.481 31.823 0.016 0.000 0.988 51 V HN 0.709 nan 8.190 nan 0.000 0.431 52 R N 3.092 123.607 120.500 0.024 0.000 2.474 52 R HA 0.815 5.155 4.340 -0.000 0.000 0.295 52 R C -0.743 175.579 176.300 0.037 0.000 0.980 52 R CA -0.545 55.574 56.100 0.031 0.000 0.934 52 R CB 2.066 32.382 30.300 0.026 0.000 1.101 52 R HN 0.650 nan 8.270 nan 0.000 0.469 53 V N -0.103 119.841 119.914 0.050 0.000 3.130 53 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 53 V C -2.481 173.667 176.094 0.089 0.000 1.158 53 V CA -2.238 60.100 62.300 0.063 0.000 1.029 53 V CB 2.347 34.206 31.823 0.060 0.000 1.057 53 V HN 0.451 nan 8.190 nan 0.000 0.436 54 P HA 0.160 nan 4.420 nan 0.000 0.214 54 P C 0.627 178.046 177.300 0.199 0.000 1.163 54 P CA 2.081 65.266 63.100 0.141 0.000 0.883 54 P CB 0.017 31.803 31.700 0.143 0.000 0.788 55 G N -2.862 106.053 108.800 0.191 0.000 2.766 55 G HA2 0.329 4.289 3.960 -0.000 0.000 0.288 55 G HA3 0.329 4.289 3.960 -0.000 0.000 0.288 55 G C 0.571 175.550 174.900 0.131 0.000 1.408 55 G CA -0.125 45.089 45.100 0.189 0.000 0.852 55 G HN -0.199 nan 8.290 nan 0.000 0.487 56 S N -0.621 115.124 115.700 0.075 0.000 2.400 56 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 56 S C 1.602 176.243 174.600 0.068 0.000 1.025 56 S CA 1.360 59.585 58.200 0.041 0.000 0.993 56 S CB -0.295 62.895 63.200 -0.016 0.000 0.808 56 S HN 0.586 nan 8.310 nan 0.000 0.478 57 W N 2.268 123.534 121.300 -0.057 0.000 2.325 57 W HA -0.176 4.484 4.660 -0.000 0.000 0.299 57 W C 1.044 177.554 176.519 -0.015 0.000 1.215 57 W CA 1.543 58.862 57.345 -0.044 0.000 1.244 57 W CB -0.156 29.278 29.460 -0.043 0.000 1.140 57 W HN 0.323 nan 8.180 nan 0.000 0.523 58 E N 0.064 120.325 120.200 0.101 0.000 2.478 58 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 58 E C 1.928 178.510 176.600 -0.030 0.000 1.045 58 E CA 0.348 56.768 56.400 0.035 0.000 0.868 58 E CB -0.386 29.394 29.700 0.133 0.000 0.885 58 E HN 0.288 nan 8.360 nan 0.000 0.505 59 I N 1.269 121.817 120.570 -0.037 0.000 2.163 59 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 59 I C -0.803 175.276 176.117 -0.064 0.000 1.085 59 I CA 1.143 62.423 61.300 -0.034 0.000 1.347 59 I CB -1.112 36.877 38.000 -0.020 0.000 1.044 59 I HN 0.119 nan 8.210 nan 0.000 0.408 60 P HA -0.168 nan 4.420 nan 0.000 0.215 60 P C 2.022 179.262 177.300 -0.100 0.000 1.157 60 P CA 1.176 64.203 63.100 -0.120 0.000 0.868 60 P CB 0.015 31.600 31.700 -0.192 0.000 0.788 61 V N -0.244 119.602 119.914 -0.113 0.000 2.407 61 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 61 V C 2.151 178.222 176.094 -0.039 0.000 1.055 61 V CA 2.375 64.632 62.300 -0.072 0.000 1.049 61 V CB -1.352 30.434 31.823 -0.062 0.000 0.662 61 V HN 0.051 nan 8.190 nan 0.000 0.455 62 A N -0.384 122.418 122.820 -0.030 0.000 1.898 62 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 62 A C 2.405 179.980 177.584 -0.015 0.000 1.181 62 A CA 1.841 53.870 52.037 -0.013 0.000 0.620 62 A CB -0.889 18.110 19.000 -0.001 0.000 0.819 62 A HN 0.754 nan 8.150 nan 0.000 0.442 63 A N -0.356 122.450 122.820 -0.022 0.000 1.933 63 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 63 A C 2.365 179.935 177.584 -0.024 0.000 1.175 63 A CA 1.856 53.881 52.037 -0.019 0.000 0.628 63 A CB -1.318 17.669 19.000 -0.021 0.000 0.814 63 A HN 0.712 nan 8.150 nan 0.000 0.444 64 G N -0.447 108.334 108.800 -0.032 0.000 2.422 64 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 64 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 64 G C 1.394 176.281 174.900 -0.022 0.000 1.146 64 G CA 1.024 46.105 45.100 -0.031 0.000 0.769 64 G HN 0.479 nan 8.290 nan 0.000 0.547 65 E N 0.362 120.551 120.200 -0.018 0.000 2.072 65 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 65 E C 2.701 179.295 176.600 -0.011 0.000 0.985 65 E CA 0.293 56.686 56.400 -0.012 0.000 0.801 65 E CB -0.353 29.343 29.700 -0.008 0.000 0.750 65 E HN 0.412 nan 8.360 nan 0.000 0.452 66 L N 0.358 121.575 121.223 -0.010 0.000 2.056 66 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 66 L C 2.410 179.271 176.870 -0.015 0.000 1.078 66 L CA 1.056 55.891 54.840 -0.009 0.000 0.749 66 L CB -0.460 41.597 42.059 -0.003 0.000 0.901 66 L HN 0.059 nan 8.230 nan 0.000 0.433 67 A N -0.214 122.594 122.820 -0.019 0.000 2.067 67 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 67 A C 2.259 179.829 177.584 -0.022 0.000 1.158 67 A CA 1.074 53.096 52.037 -0.025 0.000 0.661 67 A CB -0.413 18.570 19.000 -0.029 0.000 0.801 67 A HN 0.327 nan 8.150 nan 0.000 0.452 68 R N -0.008 120.481 120.500 -0.018 0.000 2.276 68 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 68 R C -0.070 176.221 176.300 -0.014 0.000 1.017 68 R CA 0.347 56.438 56.100 -0.015 0.000 1.010 68 R CB -0.029 30.263 30.300 -0.013 0.000 0.900 68 R HN 0.399 nan 8.270 nan 0.000 0.469 69 K N 1.449 121.839 120.400 -0.017 0.000 2.379 69 K HA -0.045 4.275 4.320 -0.000 0.000 0.284 69 K C 0.876 177.463 176.600 -0.022 0.000 1.044 69 K CA -0.078 56.199 56.287 -0.018 0.000 0.974 69 K CB 0.925 33.414 32.500 -0.019 0.000 0.962 69 K HN 0.013 nan 8.250 nan 0.000 0.474 70 E N 2.802 122.991 120.200 -0.019 0.000 2.204 70 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 70 E C 0.309 176.891 176.600 -0.030 0.000 0.990 70 E CA 1.338 57.726 56.400 -0.020 0.000 0.821 70 E CB 0.267 29.958 29.700 -0.015 0.000 0.750 70 E HN 0.642 nan 8.360 nan 0.000 0.477 71 D N -0.036 120.344 120.400 -0.034 0.000 2.336 71 D HA 0.033 4.673 4.640 -0.000 0.000 0.228 71 D C 0.339 176.598 176.300 -0.069 0.000 1.120 71 D CA -0.192 53.780 54.000 -0.047 0.000 0.839 71 D CB -0.022 40.756 40.800 -0.036 0.000 0.932 71 D HN 0.023 nan 8.370 nan 0.000 0.509 72 I N 1.500 122.029 120.570 -0.070 0.000 2.362 72 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 72 I C 0.398 176.442 176.117 -0.121 0.000 0.994 72 I CA -0.483 60.760 61.300 -0.095 0.000 1.158 72 I CB 1.981 39.947 38.000 -0.056 0.000 1.315 72 I HN -0.192 nan 8.210 nan 0.000 0.451 73 D N 4.766 125.041 120.400 -0.209 0.000 2.213 73 D HA 0.185 4.825 4.640 -0.000 0.000 0.205 73 D C 0.661 176.856 176.300 -0.174 0.000 0.961 73 D CA 0.773 54.650 54.000 -0.206 0.000 0.853 73 D CB 1.041 41.658 40.800 -0.306 0.000 0.967 73 D HN 0.605 nan 8.370 nan 0.000 0.496 74 A N -0.081 122.648 122.820 -0.152 0.000 2.604 74 A HA 0.535 4.855 4.320 -0.000 0.000 0.295 74 A C -1.375 176.238 177.584 0.049 0.000 1.067 74 A CA -0.579 51.432 52.037 -0.043 0.000 0.683 74 A CB 1.576 20.599 19.000 0.038 0.000 1.281 74 A HN -0.111 nan 8.150 nan 0.000 0.407 75 V N 1.589 121.518 119.914 0.027 0.000 2.555 75 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 75 V C -0.589 175.526 176.094 0.034 0.000 1.038 75 V CA -0.281 62.042 62.300 0.039 0.000 0.887 75 V CB 1.602 33.429 31.823 0.006 0.000 0.991 75 V HN 0.677 nan 8.190 nan 0.000 0.434 76 I N 3.725 124.314 120.570 0.032 0.000 2.362 76 I HA 0.664 4.834 4.170 -0.000 0.000 0.289 76 I C 0.343 176.458 176.117 -0.003 0.000 0.994 76 I CA -0.422 60.878 61.300 -0.001 0.000 1.158 76 I CB 1.729 39.703 38.000 -0.042 0.000 1.315 76 I HN 0.677 nan 8.210 nan 0.000 0.451 77 A N 8.203 131.023 122.820 0.000 0.000 2.274 77 A HA 0.813 5.133 4.320 -0.000 0.000 0.309 77 A C -0.476 177.073 177.584 -0.059 0.000 1.226 77 A CA -0.334 51.698 52.037 -0.009 0.000 0.853 77 A CB 0.318 19.336 19.000 0.031 0.000 1.146 77 A HN 0.692 nan 8.150 nan 0.000 0.518 78 I N 2.468 123.008 120.570 -0.050 0.000 2.447 78 I HA 0.649 4.819 4.170 -0.000 0.000 0.287 78 I C 0.457 176.549 176.117 -0.041 0.000 1.023 78 I CA -0.249 61.014 61.300 -0.061 0.000 1.083 78 I CB 2.281 40.264 38.000 -0.029 0.000 1.245 78 I HN 0.803 nan 8.210 nan 0.000 0.434 79 G N 4.451 113.211 108.800 -0.067 0.000 2.608 79 G HA2 0.646 4.606 3.960 -0.000 0.000 0.291 79 G HA3 0.646 4.606 3.960 -0.000 0.000 0.291 79 G C -1.970 172.914 174.900 -0.027 0.000 1.425 79 G CA -0.434 44.653 45.100 -0.022 0.000 0.787 79 G HN 0.244 nan 8.290 nan 0.000 0.484 80 V N 0.740 120.673 119.914 0.032 0.000 2.488 80 V HA 0.465 4.585 4.120 -0.000 0.000 0.293 80 V C -0.451 175.695 176.094 0.087 0.000 1.027 80 V CA -0.425 61.906 62.300 0.051 0.000 0.862 80 V CB 1.259 33.128 31.823 0.076 0.000 1.008 80 V HN 0.605 nan 8.190 nan 0.000 0.428 81 L N 6.152 127.421 121.223 0.078 0.000 2.282 81 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 81 L C -0.649 176.433 176.870 0.352 0.000 1.033 81 L CA -0.221 54.706 54.840 0.146 0.000 0.807 81 L CB 1.632 43.667 42.059 -0.039 0.000 1.209 81 L HN 0.495 nan 8.230 nan 0.000 0.423 82 I N 3.390 124.164 120.570 0.339 0.000 2.466 82 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 82 I C -0.023 176.119 176.117 0.041 0.000 1.026 82 I CA -0.722 60.684 61.300 0.175 0.000 1.078 82 I CB 2.000 40.064 38.000 0.107 0.000 1.249 82 I HN 0.562 nan 8.210 nan 0.000 0.429 83 R N 3.629 123.832 120.500 -0.494 0.000 2.522 83 R HA 0.337 4.677 4.340 -0.000 0.000 0.284 83 R C 0.266 176.443 176.300 -0.205 0.000 1.032 83 R CA 0.236 55.923 56.100 -0.689 0.000 1.049 83 R CB 0.671 30.376 30.300 -0.992 0.000 0.956 83 R HN 0.904 nan 8.270 nan 0.000 0.422 84 G N 1.364 110.127 108.800 -0.062 0.000 2.702 84 G HA2 0.387 4.347 3.960 -0.000 0.000 0.254 84 G HA3 0.387 4.347 3.960 -0.000 0.000 0.254 84 G C 0.383 175.275 174.900 -0.013 0.000 1.380 84 G CA 0.106 45.208 45.100 0.004 0.000 1.042 84 G HN 0.697 nan 8.290 nan 0.000 0.557 85 A N -1.221 121.606 122.820 0.011 0.000 2.014 85 A HA 0.274 4.594 4.320 -0.000 0.000 0.218 85 A C 1.667 179.264 177.584 0.022 0.000 1.163 85 A CA 1.977 54.017 52.037 0.006 0.000 0.652 85 A CB -0.824 18.181 19.000 0.009 0.000 0.808 85 A HN 1.056 nan 8.150 nan 0.000 0.449 86 T N -4.270 110.316 114.554 0.052 0.000 2.937 86 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 86 T C -2.224 172.550 174.700 0.124 0.000 1.012 86 T CA -1.573 60.577 62.100 0.084 0.000 0.997 86 T CB 1.435 70.360 68.868 0.095 0.000 1.136 86 T HN -0.007 nan 8.240 nan 0.000 0.551 87 P HA 0.045 nan 4.420 nan 0.000 0.247 87 P C 1.121 178.547 177.300 0.210 0.000 1.225 87 P CA 0.389 63.567 63.100 0.130 0.000 0.768 87 P CB -0.420 31.355 31.700 0.125 0.000 1.020 88 H N -0.516 118.663 119.070 0.181 0.000 2.321 88 H HA -0.210 4.346 4.556 -0.000 0.000 0.295 88 H C 1.668 177.095 175.328 0.166 0.000 1.102 88 H CA 1.598 57.762 56.048 0.194 0.000 1.266 88 H CB -0.423 29.403 29.762 0.106 0.000 1.363 88 H HN 0.123 nan 8.280 nan 0.000 0.492 89 F N 1.925 121.892 119.950 0.029 0.000 2.087 89 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 89 F C 2.145 177.884 175.800 -0.102 0.000 1.100 89 F CA 2.014 59.984 58.000 -0.050 0.000 1.226 89 F CB -0.297 38.689 39.000 -0.023 0.000 0.983 89 F HN 0.131 nan 8.300 nan 0.000 0.479 90 D N -0.373 120.050 120.400 0.038 0.000 2.104 90 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 90 D C 2.104 178.195 176.300 -0.349 0.000 0.994 90 D CA 1.857 55.722 54.000 -0.225 0.000 0.830 90 D CB -0.706 39.867 40.800 -0.378 0.000 0.959 90 D HN 0.394 nan 8.370 nan 0.000 0.452 91 Y N 0.812 121.091 120.300 -0.036 0.000 2.242 91 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 91 Y C 2.479 178.372 175.900 -0.012 0.000 1.137 91 Y CA 0.281 58.365 58.100 -0.027 0.000 1.181 91 Y CB -0.527 37.913 38.460 -0.033 0.000 0.989 91 Y HN -0.025 nan 8.280 nan 0.000 0.527 92 I N -0.553 120.021 120.570 0.007 0.000 2.202 92 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 92 I C 2.578 178.660 176.117 -0.057 0.000 1.091 92 I CA 1.148 62.484 61.300 0.059 0.000 1.368 92 I CB -0.662 37.294 38.000 -0.074 0.000 1.058 92 I HN 0.158 nan 8.210 nan 0.000 0.410 93 A N 0.190 122.853 122.820 -0.261 0.000 1.902 93 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 93 A C 2.495 179.998 177.584 -0.135 0.000 1.181 93 A CA 2.225 54.090 52.037 -0.286 0.000 0.623 93 A CB -0.747 17.891 19.000 -0.604 0.000 0.818 93 A HN 0.376 nan 8.150 nan 0.000 0.443 94 S N -0.298 115.335 115.700 -0.111 0.000 2.356 94 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 94 S C 1.924 176.498 174.600 -0.044 0.000 1.032 94 S CA 1.438 59.603 58.200 -0.058 0.000 1.005 94 S CB -0.266 62.926 63.200 -0.013 0.000 0.867 94 S HN 0.592 nan 8.310 nan 0.000 0.449 95 E N 0.780 120.971 120.200 -0.016 0.000 2.152 95 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 95 E C 2.255 178.757 176.600 -0.163 0.000 0.983 95 E CA 0.486 56.833 56.400 -0.088 0.000 0.818 95 E CB -0.527 29.111 29.700 -0.102 0.000 0.758 95 E HN 0.340 nan 8.360 nan 0.000 0.467 96 V N 1.900 121.742 119.914 -0.120 0.000 2.358 96 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 96 V C 2.606 178.681 176.094 -0.032 0.000 1.047 96 V CA 1.952 64.195 62.300 -0.095 0.000 1.035 96 V CB -0.800 31.003 31.823 -0.033 0.000 0.658 96 V HN 0.326 nan 8.190 nan 0.000 0.452 97 S N 0.569 116.254 115.700 -0.024 0.000 2.356 97 S HA -0.297 4.173 4.470 -0.000 0.000 0.223 97 S C 2.055 176.551 174.600 -0.173 0.000 1.032 97 S CA 1.855 59.970 58.200 -0.142 0.000 1.005 97 S CB -0.476 62.584 63.200 -0.234 0.000 0.867 97 S HN 0.629 nan 8.310 nan 0.000 0.449 98 K N 1.609 121.930 120.400 -0.131 0.000 2.057 98 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 98 K C 2.310 178.842 176.600 -0.113 0.000 1.049 98 K CA 1.432 57.650 56.287 -0.116 0.000 0.931 98 K CB -1.058 31.389 32.500 -0.088 0.000 0.714 98 K HN 0.461 nan 8.250 nan 0.000 0.440 99 G N 1.588 110.313 108.800 -0.125 0.000 2.421 99 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 99 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 99 G C 1.543 176.384 174.900 -0.098 0.000 1.171 99 G CA 0.885 45.909 45.100 -0.127 0.000 0.775 99 G HN 0.232 nan 8.290 nan 0.000 0.543 100 L N 0.684 121.858 121.223 -0.082 0.000 2.017 100 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 100 L C 3.435 180.262 176.870 -0.071 0.000 1.073 100 L CA 1.103 55.911 54.840 -0.053 0.000 0.745 100 L CB -0.443 41.620 42.059 0.006 0.000 0.894 100 L HN 0.312 nan 8.230 nan 0.000 0.432 101 A N 0.206 122.963 122.820 -0.106 0.000 1.902 101 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 101 A C 2.026 179.564 177.584 -0.076 0.000 1.181 101 A CA 2.116 54.089 52.037 -0.107 0.000 0.623 101 A CB -0.841 18.076 19.000 -0.140 0.000 0.818 101 A HN 0.524 nan 8.150 nan 0.000 0.443 102 N N -0.287 118.368 118.700 -0.074 0.000 2.120 102 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 102 N C 1.666 177.146 175.510 -0.049 0.000 1.024 102 N CA 1.253 54.268 53.050 -0.058 0.000 0.852 102 N CB -0.270 38.181 38.487 -0.061 0.000 1.003 102 N HN 0.422 nan 8.380 nan 0.000 0.424 103 L N 0.197 121.388 121.223 -0.053 0.000 2.046 103 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 103 L C 2.630 179.478 176.870 -0.037 0.000 1.077 103 L CA 0.778 55.592 54.840 -0.044 0.000 0.747 103 L CB -0.458 41.572 42.059 -0.048 0.000 0.896 103 L HN 0.182 nan 8.230 nan 0.000 0.432 104 S N 0.042 115.715 115.700 -0.044 0.000 2.370 104 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 104 S C 1.969 176.557 174.600 -0.021 0.000 1.033 104 S CA 1.246 59.420 58.200 -0.044 0.000 1.011 104 S CB -0.166 62.998 63.200 -0.058 0.000 0.852 104 S HN 0.306 nan 8.310 nan 0.000 0.457 105 L N 0.895 122.107 121.223 -0.019 0.000 2.056 105 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 105 L C 2.782 179.651 176.870 -0.000 0.000 1.078 105 L CA 1.740 56.578 54.840 -0.003 0.000 0.749 105 L CB -0.684 41.367 42.059 -0.013 0.000 0.901 105 L HN 0.464 nan 8.230 nan 0.000 0.433 106 E N 0.920 121.113 120.200 -0.012 0.000 2.077 106 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 106 E C 2.080 178.678 176.600 -0.003 0.000 0.989 106 E CA 1.123 57.517 56.400 -0.010 0.000 0.800 106 E CB 0.043 29.732 29.700 -0.018 0.000 0.746 106 E HN 0.480 nan 8.360 nan 0.000 0.452 107 L N 0.049 121.270 121.223 -0.003 0.000 2.592 107 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 107 L C 0.316 177.201 176.870 0.026 0.000 1.127 107 L CA -0.067 54.775 54.840 0.003 0.000 0.884 107 L CB -0.037 42.017 42.059 -0.010 0.000 1.065 107 L HN 0.066 nan 8.230 nan 0.000 0.457 108 R N 1.012 121.539 120.500 0.045 0.000 3.251 108 R HA -0.199 4.141 4.340 -0.000 0.000 0.249 108 R C -0.063 176.333 176.300 0.160 0.000 0.949 108 R CA 0.658 56.828 56.100 0.118 0.000 0.645 108 R CB -1.563 28.799 30.300 0.105 0.000 1.065 108 R HN 0.301 nan 8.270 nan 0.000 0.452 109 K N 0.412 120.825 120.400 0.021 0.000 2.525 109 K HA 0.404 4.724 4.320 -0.000 0.000 0.254 109 K C -2.812 173.638 176.600 -0.250 0.000 0.934 109 K CA -2.325 53.894 56.287 -0.113 0.000 0.802 109 K CB 2.182 34.645 32.500 -0.062 0.000 1.295 109 K HN -0.282 nan 8.250 nan 0.000 0.433 110 P HA 0.152 nan 4.420 nan 0.000 0.271 110 P C -0.973 176.225 177.300 -0.170 0.000 1.220 110 P CA 0.123 63.004 63.100 -0.364 0.000 0.768 110 P CB 0.379 31.804 31.700 -0.457 0.000 0.848 111 I N 2.656 123.161 120.570 -0.109 0.000 2.439 111 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 111 I C 0.593 176.704 176.117 -0.011 0.000 1.021 111 I CA -0.587 60.686 61.300 -0.044 0.000 1.091 111 I CB 2.020 40.001 38.000 -0.033 0.000 1.242 111 I HN 0.279 nan 8.210 nan 0.000 0.439 112 T N 1.936 116.499 114.554 0.014 0.000 2.927 112 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 112 T C -0.649 174.131 174.700 0.135 0.000 0.998 112 T CA -0.506 61.626 62.100 0.053 0.000 1.019 112 T CB 1.993 70.868 68.868 0.012 0.000 1.061 112 T HN 0.258 nan 8.240 nan 0.000 0.518 113 F N 1.679 121.607 119.950 -0.036 0.000 2.307 113 F HA 0.623 5.150 4.527 -0.000 0.000 0.369 113 F C 0.647 176.438 175.800 -0.016 0.000 1.076 113 F CA -1.377 56.606 58.000 -0.029 0.000 1.149 113 F CB 0.465 39.448 39.000 -0.028 0.000 1.410 113 F HN 0.849 nan 8.300 nan 0.000 0.481 114 G N 4.726 113.383 108.800 -0.239 0.000 3.959 114 G HA2 0.381 4.341 3.960 -0.000 0.000 0.298 114 G HA3 0.381 4.341 3.960 -0.000 0.000 0.298 114 G C -0.862 173.827 174.900 -0.351 0.000 1.211 114 G CA -0.137 44.821 45.100 -0.238 0.000 1.001 114 G HN 0.340 nan 8.290 nan 0.000 0.561 115 V N 1.961 121.441 119.914 -0.723 0.000 2.364 115 V HA 0.317 4.437 4.120 -0.000 0.000 0.272 115 V C 0.402 176.218 176.094 -0.464 0.000 1.036 115 V CA -0.780 61.166 62.300 -0.589 0.000 0.880 115 V CB 1.250 32.662 31.823 -0.685 0.000 0.991 115 V HN 0.242 nan 8.190 nan 0.000 0.460 116 I N 4.893 125.340 120.570 -0.204 0.000 2.588 116 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 116 I C 0.628 176.734 176.117 -0.017 0.000 1.119 116 I CA 0.401 61.650 61.300 -0.085 0.000 1.419 116 I CB 1.362 39.347 38.000 -0.025 0.000 1.394 116 I HN 0.746 nan 8.210 nan 0.000 0.562 117 T N 3.300 117.892 114.554 0.064 0.000 3.150 117 T HA 0.717 5.067 4.350 -0.000 0.000 0.383 117 T C -0.428 174.463 174.700 0.318 0.000 1.313 117 T CA -0.757 61.463 62.100 0.199 0.000 1.235 117 T CB 0.863 69.803 68.868 0.120 0.000 1.088 117 T HN 0.599 nan 8.240 nan 0.000 0.556 118 A N 1.841 124.836 122.820 0.291 0.000 2.312 118 A HA 0.660 4.980 4.320 -0.000 0.000 0.328 118 A C 0.789 178.331 177.584 -0.071 0.000 1.158 118 A CA -0.725 51.374 52.037 0.103 0.000 0.821 118 A CB 0.791 19.816 19.000 0.042 0.000 1.170 118 A HN 0.611 nan 8.150 nan 0.000 0.490 119 D N 0.242 120.567 120.400 -0.125 0.000 2.194 119 D HA 0.019 4.659 4.640 -0.000 0.000 0.204 119 D C 0.941 177.134 176.300 -0.178 0.000 0.964 119 D CA 2.083 55.940 54.000 -0.237 0.000 0.846 119 D CB 0.199 40.908 40.800 -0.151 0.000 0.962 119 D HN 0.738 nan 8.370 nan 0.000 0.490 120 T N -2.483 112.009 114.554 -0.104 0.000 2.906 120 T HA 0.313 4.663 4.350 -0.000 0.000 0.295 120 T C 0.835 175.508 174.700 -0.046 0.000 1.075 120 T CA -0.854 61.202 62.100 -0.073 0.000 1.005 120 T CB 1.994 70.825 68.868 -0.063 0.000 1.136 120 T HN -0.173 nan 8.240 nan 0.000 0.498 121 L N 0.972 122.176 121.223 -0.031 0.000 2.046 121 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 121 L C 2.541 179.393 176.870 -0.029 0.000 1.077 121 L CA 2.291 57.120 54.840 -0.018 0.000 0.747 121 L CB -0.988 41.064 42.059 -0.012 0.000 0.896 121 L HN 0.996 nan 8.230 nan 0.000 0.432 122 E N -0.930 119.247 120.200 -0.039 0.000 2.085 122 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 122 E C 2.147 178.704 176.600 -0.073 0.000 0.994 122 E CA 1.638 58.008 56.400 -0.049 0.000 0.801 122 E CB -0.163 29.509 29.700 -0.047 0.000 0.743 122 E HN 0.696 nan 8.360 nan 0.000 0.453 123 Q N -0.242 119.509 119.800 -0.082 0.000 2.124 123 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 123 Q C 2.163 178.111 176.000 -0.087 0.000 0.977 123 Q CA 1.416 57.151 55.803 -0.114 0.000 0.850 123 Q CB -0.142 28.542 28.738 -0.090 0.000 0.901 123 Q HN 0.383 nan 8.270 nan 0.000 0.429 124 A N 0.738 123.532 122.820 -0.043 0.000 1.898 124 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 124 A C 2.017 179.586 177.584 -0.026 0.000 1.181 124 A CA 1.082 53.109 52.037 -0.018 0.000 0.620 124 A CB -0.570 18.436 19.000 0.009 0.000 0.819 124 A HN 0.306 nan 8.150 nan 0.000 0.442 125 I N -0.335 120.216 120.570 -0.032 0.000 2.226 125 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 125 I C 2.427 178.527 176.117 -0.030 0.000 1.100 125 I CA 1.596 62.879 61.300 -0.028 0.000 1.374 125 I CB -0.491 37.492 38.000 -0.028 0.000 1.057 125 I HN 0.420 nan 8.210 nan 0.000 0.413 126 E N 0.637 120.801 120.200 -0.060 0.000 2.130 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 126 E C 1.973 178.569 176.600 -0.006 0.000 0.998 126 E CA 1.139 57.499 56.400 -0.066 0.000 0.806 126 E CB -0.057 29.483 29.700 -0.266 0.000 0.738 126 E HN 0.464 nan 8.360 nan 0.000 0.459 127 R N -0.547 119.941 120.500 -0.021 0.000 2.334 127 R HA 0.221 4.561 4.340 -0.000 0.000 0.216 127 R C 0.411 176.724 176.300 0.021 0.000 0.905 127 R CA 0.209 56.322 56.100 0.022 0.000 1.064 127 R CB 0.887 31.193 30.300 0.009 0.000 1.046 127 R HN -0.073 nan 8.270 nan 0.000 0.508 128 A N 0.526 123.352 122.820 0.010 0.000 3.106 128 A HA 0.493 4.813 4.320 -0.000 0.000 0.306 128 A C 0.760 178.350 177.584 0.010 0.000 1.192 128 A CA -0.002 52.042 52.037 0.011 0.000 0.994 128 A CB -0.039 18.962 19.000 0.002 0.000 1.107 128 A HN 0.298 nan 8.150 nan 0.000 0.585 129 G N -0.284 108.522 108.800 0.011 0.000 2.131 129 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.201 129 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.201 129 G C 0.527 175.422 174.900 -0.009 0.000 1.000 129 G CA 0.931 46.029 45.100 -0.003 0.000 0.680 129 G HN 1.593 nan 8.290 nan 0.000 0.514 130 T N -2.652 111.905 114.554 0.005 0.000 2.412 130 T HA 0.532 4.882 4.350 -0.000 0.000 0.202 130 T C 1.869 176.589 174.700 0.034 0.000 0.848 130 T CA 0.759 62.865 62.100 0.010 0.000 1.196 130 T CB 0.176 69.049 68.868 0.008 0.000 2.323 130 T HN 0.478 nan 8.240 nan 0.000 0.482 131 K N 0.447 120.891 120.400 0.073 0.000 2.283 131 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 131 K C 0.893 177.588 176.600 0.159 0.000 1.048 131 K CA 1.421 57.774 56.287 0.110 0.000 0.948 131 K CB -0.471 32.113 32.500 0.140 0.000 0.742 131 K HN 0.547 nan 8.250 nan 0.000 0.458 132 H N 0.436 119.494 119.070 -0.020 0.000 2.488 132 H HA 0.306 4.862 4.556 -0.000 0.000 0.294 132 H C 0.636 175.953 175.328 -0.018 0.000 1.088 132 H CA 0.366 56.405 56.048 -0.015 0.000 1.086 132 H CB 0.611 30.371 29.762 -0.004 0.000 1.569 132 H HN 0.567 nan 8.280 nan 0.000 0.548 133 G N 0.889 109.721 108.800 0.053 0.000 2.584 133 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.229 133 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.229 133 G C -0.495 174.415 174.900 0.017 0.000 1.320 133 G CA -0.297 44.801 45.100 -0.004 0.000 0.891 133 G HN 0.507 nan 8.290 nan 0.000 0.573 134 N N -0.007 118.708 118.700 0.026 0.000 2.519 134 N HA 0.377 5.117 4.740 -0.000 0.000 0.286 134 N C 0.747 176.324 175.510 0.111 0.000 1.079 134 N CA -0.471 52.617 53.050 0.063 0.000 0.878 134 N CB 1.809 40.338 38.487 0.070 0.000 1.375 134 N HN 0.587 nan 8.380 nan 0.000 0.514 135 K N 2.654 123.096 120.400 0.070 0.000 2.283 135 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 135 K C 1.613 178.240 176.600 0.045 0.000 1.048 135 K CA 1.597 57.914 56.287 0.050 0.000 0.948 135 K CB -0.409 32.088 32.500 -0.005 0.000 0.742 135 K HN 0.667 nan 8.250 nan 0.000 0.458 136 G N -0.517 108.317 108.800 0.057 0.000 2.402 136 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 136 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 136 G C 1.407 176.344 174.900 0.061 0.000 1.162 136 G CA 0.590 45.712 45.100 0.037 0.000 0.777 136 G HN 0.470 nan 8.290 nan 0.000 0.539 137 W N 1.438 122.712 121.300 -0.042 0.000 2.335 137 W HA -0.044 4.616 4.660 -0.000 0.000 0.311 137 W C 2.709 179.196 176.519 -0.053 0.000 1.213 137 W CA 1.731 59.051 57.345 -0.041 0.000 1.274 137 W CB 0.107 29.559 29.460 -0.014 0.000 1.148 137 W HN 0.339 nan 8.180 nan 0.000 0.498 138 E N -0.512 119.853 120.200 0.275 0.000 2.077 138 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 138 E C 2.261 178.868 176.600 0.012 0.000 0.989 138 E CA 1.358 57.858 56.400 0.167 0.000 0.800 138 E CB -0.595 29.197 29.700 0.154 0.000 0.746 138 E HN 0.288 nan 8.360 nan 0.000 0.452 139 A N 1.344 124.156 122.820 -0.013 0.000 1.969 139 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 139 A C 2.351 179.856 177.584 -0.131 0.000 1.169 139 A CA 1.459 53.468 52.037 -0.048 0.000 0.635 139 A CB -0.503 18.472 19.000 -0.041 0.000 0.810 139 A HN 0.282 nan 8.150 nan 0.000 0.445 140 A N -0.424 122.267 122.820 -0.216 0.000 1.873 140 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 140 A C 2.107 179.419 177.584 -0.453 0.000 1.186 140 A CA 1.658 53.464 52.037 -0.386 0.000 0.616 140 A CB -0.620 18.092 19.000 -0.480 0.000 0.823 140 A HN 0.595 nan 8.150 nan 0.000 0.442 141 L N -0.115 120.831 121.223 -0.462 0.000 2.046 141 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 141 L C 2.662 179.378 176.870 -0.256 0.000 1.077 141 L CA 2.453 57.009 54.840 -0.474 0.000 0.747 141 L CB -0.649 41.169 42.059 -0.401 0.000 0.896 141 L HN 0.378 nan 8.230 nan 0.000 0.432 142 S N -0.960 114.648 115.700 -0.153 0.000 2.368 142 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 142 S C 2.144 176.701 174.600 -0.072 0.000 1.030 142 S CA 1.238 59.391 58.200 -0.078 0.000 0.999 142 S CB -0.408 62.772 63.200 -0.033 0.000 0.844 142 S HN 0.617 nan 8.310 nan 0.000 0.459 143 A N 1.150 123.915 122.820 -0.092 0.000 1.930 143 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 143 A C 2.098 179.752 177.584 0.116 0.000 1.175 143 A CA 1.342 53.379 52.037 0.000 0.000 0.627 143 A CB -0.706 18.301 19.000 0.011 0.000 0.815 143 A HN 0.626 nan 8.150 nan 0.000 0.443 144 I N -0.620 119.942 120.570 -0.013 0.000 2.179 144 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 144 I C 2.577 178.725 176.117 0.051 0.000 1.088 144 I CA 1.930 63.277 61.300 0.077 0.000 1.357 144 I CB -0.327 37.579 38.000 -0.157 0.000 1.051 144 I HN 0.534 nan 8.210 nan 0.000 0.409 145 E N 0.734 120.924 120.200 -0.017 0.000 2.058 145 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 145 E C 2.369 178.999 176.600 0.049 0.000 0.997 145 E CA 1.399 57.807 56.400 0.013 0.000 0.801 145 E CB 0.084 29.782 29.700 -0.003 0.000 0.746 145 E HN 0.268 nan 8.360 nan 0.000 0.450 146 M N 0.303 119.916 119.600 0.022 0.000 2.132 146 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 146 M C 2.441 178.745 176.300 0.006 0.000 1.065 146 M CA 1.431 56.727 55.300 -0.006 0.000 1.122 146 M CB -1.084 31.438 32.600 -0.131 0.000 1.365 146 M HN 0.250 nan 8.290 nan 0.000 0.411 147 A N 0.893 123.719 122.820 0.010 0.000 1.877 147 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 147 A C 2.037 179.673 177.584 0.086 0.000 1.186 147 A CA 1.790 53.836 52.037 0.014 0.000 0.620 147 A CB -0.771 18.212 19.000 -0.029 0.000 0.822 147 A HN 0.472 nan 8.150 nan 0.000 0.443 148 N N -0.182 118.571 118.700 0.089 0.000 2.120 148 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 148 N C 1.654 177.245 175.510 0.136 0.000 1.024 148 N CA 1.586 54.693 53.050 0.094 0.000 0.852 148 N CB -0.590 37.944 38.487 0.078 0.000 1.003 148 N HN 0.442 nan 8.380 nan 0.000 0.424 149 L N 0.214 121.543 121.223 0.177 0.000 2.012 149 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 149 L C 1.792 178.813 176.870 0.252 0.000 1.073 149 L CA 1.562 56.538 54.840 0.225 0.000 0.748 149 L CB -0.840 41.380 42.059 0.268 0.000 0.891 149 L HN -0.049 nan 8.230 nan 0.000 0.431 150 F N 0.328 120.287 119.950 0.016 0.000 2.365 150 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 150 F C 2.289 178.092 175.800 0.006 0.000 1.090 150 F CA 0.987 58.985 58.000 -0.004 0.000 1.408 150 F CB -0.624 38.365 39.000 -0.018 0.000 1.060 150 F HN 0.135 nan 8.300 nan 0.000 0.534 151 K N -0.317 120.174 120.400 0.153 0.000 2.211 151 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 151 K C 2.081 178.717 176.600 0.061 0.000 1.047 151 K CA 1.733 58.070 56.287 0.083 0.000 0.935 151 K CB -0.229 32.312 32.500 0.067 0.000 0.728 151 K HN 0.317 nan 8.250 nan 0.000 0.452 152 S N -0.209 115.543 115.700 0.086 0.000 2.497 152 S HA 0.034 4.504 4.470 -0.000 0.000 0.221 152 S C 1.753 176.405 174.600 0.087 0.000 1.037 152 S CA -0.212 58.064 58.200 0.127 0.000 0.920 152 S CB -0.027 63.300 63.200 0.211 0.000 0.800 152 S HN 0.101 nan 8.310 nan 0.000 0.505 153 L N 1.605 122.767 121.223 -0.102 0.000 2.162 153 L HA 0.429 4.769 4.340 -0.000 0.000 0.205 153 L C 1.088 177.675 176.870 -0.470 0.000 1.086 153 L CA 0.989 55.567 54.840 -0.437 0.000 0.778 153 L CB -0.513 41.169 42.059 -0.629 0.000 0.928 153 L HN 0.220 nan 8.230 nan 0.000 0.446 154 R N 0.000 120.230 120.500 -0.449 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.891 56.100 -0.349 0.000 0.921 154 R CB 0.000 30.191 30.300 -0.181 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535