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 1l54_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NKVFQMGETG 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 0.000 175.720 176.300 -0.966 0.000 1.140 1 M CA 0.000 54.753 55.300 -0.912 0.000 0.988 1 M CB 0.000 31.693 32.600 -1.512 0.000 1.302 2 N N 2.765 121.030 118.700 -0.725 0.000 2.647 2 N HA 0.530 5.269 4.740 -0.001 0.000 0.266 2 N C 0.031 175.379 175.510 -0.271 0.000 1.373 2 N CA -0.854 51.985 53.050 -0.353 0.000 0.807 2 N CB 0.478 38.913 38.487 -0.086 0.000 1.513 2 N HN 0.582 nan 8.380 nan 0.000 0.505 3 I N -0.183 120.345 120.570 -0.069 0.000 2.194 3 I HA -0.103 4.066 4.170 -0.001 0.000 0.246 3 I C 1.115 177.089 176.117 -0.239 0.000 1.093 3 I CA 1.482 62.697 61.300 -0.143 0.000 1.355 3 I CB -0.569 37.313 38.000 -0.197 0.000 1.046 3 I HN 0.625 nan 8.210 nan 0.000 0.413 4 F N 0.905 120.758 119.950 -0.162 0.000 2.102 4 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 4 F C 2.523 178.339 175.800 0.027 0.000 1.105 4 F CA 1.903 59.834 58.000 -0.116 0.000 1.239 4 F CB -0.720 38.184 39.000 -0.160 0.000 0.991 4 F HN 0.115 nan 8.300 nan 0.000 0.474 5 E N -0.286 119.968 120.200 0.089 0.000 2.150 5 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 5 E C 2.200 178.738 176.600 -0.103 0.000 0.985 5 E CA 1.019 57.410 56.400 -0.015 0.000 0.814 5 E CB -0.247 29.369 29.700 -0.140 0.000 0.752 5 E HN 0.417 nan 8.360 nan 0.000 0.466 6 M N 0.617 120.075 119.600 -0.237 0.000 2.086 6 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 6 M C 2.083 178.285 176.300 -0.164 0.000 1.067 6 M CA 1.458 56.531 55.300 -0.379 0.000 1.116 6 M CB 0.035 32.379 32.600 -0.427 0.000 1.348 6 M HN 0.135 nan 8.290 nan 0.000 0.407 7 L N -0.436 120.734 121.223 -0.088 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 7 L C 2.564 179.407 176.870 -0.044 0.000 1.094 7 L CA 1.100 55.903 54.840 -0.062 0.000 0.763 7 L CB -0.539 41.429 42.059 -0.153 0.000 0.908 7 L HN 0.319 nan 8.230 nan 0.000 0.437 8 R N 0.684 121.194 120.500 0.018 0.000 2.120 8 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 8 R C 2.035 178.317 176.300 -0.029 0.000 1.123 8 R CA 1.447 57.503 56.100 -0.074 0.000 0.975 8 R CB -0.354 29.954 30.300 0.013 0.000 0.866 8 R HN 0.280 nan 8.270 nan 0.000 0.446 9 I N 0.389 120.974 120.570 0.025 0.000 2.286 9 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 9 I C 1.364 177.540 176.117 0.099 0.000 1.104 9 I CA 1.344 62.692 61.300 0.080 0.000 1.397 9 I CB -0.237 37.867 38.000 0.173 0.000 1.072 9 I HN 0.188 nan 8.210 nan 0.000 0.417 10 D N 0.368 120.846 120.400 0.130 0.000 2.183 10 D HA -0.121 4.519 4.640 -0.001 0.000 0.203 10 D C 2.018 178.374 176.300 0.094 0.000 0.969 10 D CA 1.051 55.134 54.000 0.138 0.000 0.842 10 D CB 0.032 40.947 40.800 0.192 0.000 0.957 10 D HN 0.326 nan 8.370 nan 0.000 0.484 11 E N -0.284 119.947 120.200 0.051 0.000 2.413 11 E HA 0.245 4.594 4.350 -0.001 0.000 0.203 11 E C 1.284 177.892 176.600 0.013 0.000 0.957 11 E CA 0.434 56.875 56.400 0.068 0.000 0.950 11 E CB 1.014 30.752 29.700 0.063 0.000 0.957 11 E HN 0.169 nan 8.360 nan 0.000 0.497 12 G N 1.617 110.392 108.800 -0.041 0.000 2.782 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.228 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.228 12 G C -0.986 173.852 174.900 -0.103 0.000 1.372 12 G CA -0.154 44.901 45.100 -0.074 0.000 0.862 12 G HN 0.161 nan 8.290 nan 0.000 0.547 13 L N -0.062 121.096 121.223 -0.109 0.000 2.439 13 L HA 0.849 5.188 4.340 -0.001 0.000 0.270 13 L C -0.058 176.751 176.870 -0.103 0.000 0.972 13 L CA -0.641 54.144 54.840 -0.092 0.000 0.836 13 L CB 1.657 43.672 42.059 -0.073 0.000 1.255 13 L HN 0.752 nan 8.230 nan 0.000 0.404 14 R N 5.706 126.160 120.500 -0.077 0.000 2.476 14 R HA 0.459 4.799 4.340 -0.001 0.000 0.305 14 R C -0.041 176.291 176.300 0.054 0.000 0.965 14 R CA -0.652 55.398 56.100 -0.083 0.000 0.867 14 R CB 1.798 31.885 30.300 -0.355 0.000 1.176 14 R HN 0.738 nan 8.270 nan 0.000 0.447 15 L N 1.474 122.719 121.223 0.037 0.000 2.592 15 L HA 0.166 4.506 4.340 -0.001 0.000 0.227 15 L C 0.429 177.345 176.870 0.078 0.000 1.127 15 L CA 0.432 55.306 54.840 0.055 0.000 0.884 15 L CB -0.175 41.901 42.059 0.028 0.000 1.065 15 L HN 0.291 nan 8.230 nan 0.000 0.457 16 K N 0.718 121.185 120.400 0.111 0.000 2.371 16 K HA 0.449 4.768 4.320 -0.001 0.000 0.251 16 K C -0.284 176.442 176.600 0.211 0.000 0.934 16 K CA -0.580 55.779 56.287 0.121 0.000 0.798 16 K CB 1.500 34.051 32.500 0.084 0.000 1.204 16 K HN -0.126 nan 8.250 nan 0.000 0.427 17 I N 4.985 125.646 120.570 0.151 0.000 2.948 17 I HA -0.044 4.125 4.170 -0.001 0.000 0.303 17 I C -0.049 176.235 176.117 0.278 0.000 1.224 17 I CA 0.663 62.059 61.300 0.159 0.000 1.442 17 I CB -0.131 37.892 38.000 0.039 0.000 1.328 17 I HN 0.699 nan 8.210 nan 0.000 0.578 18 Y N 3.781 124.186 120.300 0.174 0.000 2.689 18 Y HA 0.606 5.155 4.550 -0.001 0.000 0.333 18 Y C -1.388 174.626 175.900 0.190 0.000 1.190 18 Y CA -1.542 56.655 58.100 0.162 0.000 1.063 18 Y CB 1.015 39.531 38.460 0.094 0.000 1.294 18 Y HN 0.263 nan 8.280 nan 0.000 0.466 19 K N 2.357 122.837 120.400 0.133 0.000 2.185 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.269 19 K C -0.902 175.713 176.600 0.025 0.000 0.987 19 K CA -0.836 55.414 56.287 -0.062 0.000 0.865 19 K CB 1.398 33.836 32.500 -0.104 0.000 1.090 19 K HN 0.845 nan 8.250 nan 0.000 0.450 20 D N 0.928 121.274 120.400 -0.090 0.000 2.356 20 D HA -0.079 4.560 4.640 -0.001 0.000 0.258 20 D C 1.155 177.463 176.300 0.013 0.000 1.279 20 D CA -0.031 53.998 54.000 0.047 0.000 1.016 20 D CB 0.209 41.017 40.800 0.013 0.000 1.107 20 D HN 0.576 nan 8.370 nan 0.000 0.544 21 T N -2.545 112.028 114.554 0.032 0.000 2.803 21 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 21 T C 1.182 175.822 174.700 -0.099 0.000 1.052 21 T CA 1.090 63.183 62.100 -0.011 0.000 1.136 21 T CB -0.274 68.603 68.868 0.016 0.000 0.864 21 T HN 0.444 nan 8.240 nan 0.000 0.467 22 E N 0.938 121.022 120.200 -0.194 0.000 2.478 22 E HA 0.224 4.573 4.350 -0.001 0.000 0.194 22 E C 1.709 177.950 176.600 -0.598 0.000 1.045 22 E CA 0.626 56.785 56.400 -0.401 0.000 0.868 22 E CB 0.097 29.458 29.700 -0.565 0.000 0.885 22 E HN 0.779 nan 8.360 nan 0.000 0.505 23 G N 0.873 109.409 108.800 -0.441 0.000 2.179 23 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 23 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 23 G C -0.019 174.646 174.900 -0.391 0.000 0.990 23 G CA -0.152 44.719 45.100 -0.382 0.000 0.646 23 G HN 0.276 nan 8.290 nan 0.000 0.517 24 Y N -0.415 119.756 120.300 -0.214 0.000 2.335 24 Y HA 0.562 5.111 4.550 -0.001 0.000 0.323 24 Y C 0.955 176.681 175.900 -0.289 0.000 1.224 24 Y CA -1.330 56.611 58.100 -0.265 0.000 1.241 24 Y CB 0.749 39.123 38.460 -0.142 0.000 1.235 24 Y HN 0.139 nan 8.280 nan 0.000 0.492 25 Y N 1.751 122.085 120.300 0.057 0.000 2.605 25 Y HA 0.111 4.660 4.550 -0.001 0.000 0.336 25 Y C 0.351 176.155 175.900 -0.160 0.000 1.111 25 Y CA 0.147 58.202 58.100 -0.076 0.000 1.422 25 Y CB 0.312 38.753 38.460 -0.031 0.000 1.193 25 Y HN 0.531 nan 8.280 nan 0.000 0.526 26 T N 4.943 119.375 114.554 -0.204 0.000 2.883 26 T HA 0.686 5.036 4.350 -0.001 0.000 0.296 26 T C -1.135 173.393 174.700 -0.287 0.000 1.117 26 T CA -0.742 61.148 62.100 -0.350 0.000 1.006 26 T CB 2.209 70.692 68.868 -0.642 0.000 1.191 26 T HN 0.526 nan 8.240 nan 0.000 0.508 27 I N -0.539 120.064 120.570 0.055 0.000 3.093 27 I HA 0.561 4.730 4.170 -0.001 0.000 0.308 27 I C 0.656 176.966 176.117 0.321 0.000 1.303 27 I CA 0.200 61.657 61.300 0.262 0.000 0.975 27 I CB 1.628 39.731 38.000 0.172 0.000 1.286 27 I HN 0.897 nan 8.210 nan 0.000 0.459 28 G N 4.256 113.212 108.800 0.260 0.000 2.591 28 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.298 28 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.298 28 G C -0.136 174.844 174.900 0.133 0.000 1.195 28 G CA 0.501 45.694 45.100 0.155 0.000 0.989 28 G HN 0.708 nan 8.290 nan 0.000 0.551 29 I N 2.508 123.114 120.570 0.061 0.000 2.417 29 I HA 0.504 4.673 4.170 -0.001 0.000 0.283 29 I C 1.348 177.565 176.117 0.167 0.000 1.121 29 I CA 0.884 62.131 61.300 -0.088 0.000 1.211 29 I CB 0.461 38.048 38.000 -0.689 0.000 1.492 29 I HN 1.780 nan 8.210 nan 0.000 0.522 30 G N 2.668 111.642 108.800 0.291 0.000 2.225 30 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.267 30 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.267 30 G C 0.224 175.273 174.900 0.250 0.000 1.024 30 G CA 0.067 45.378 45.100 0.351 0.000 0.784 30 G HN 0.731 nan 8.290 nan 0.000 0.507 31 H N -0.270 118.890 119.070 0.149 0.000 3.004 31 H HA 0.488 5.043 4.556 -0.001 0.000 0.267 31 H C 0.788 176.116 175.328 -0.000 0.000 1.165 31 H CA -0.743 55.339 56.048 0.057 0.000 1.450 31 H CB 0.255 30.074 29.762 0.094 0.000 1.488 31 H HN 0.390 nan 8.280 nan 0.000 0.478 32 L N 5.492 126.502 121.223 -0.356 0.000 2.513 32 L HA 0.026 4.365 4.340 -0.001 0.000 0.272 32 L C -0.154 176.521 176.870 -0.326 0.000 1.187 32 L CA 0.568 55.246 54.840 -0.269 0.000 0.895 32 L CB 0.221 42.144 42.059 -0.225 0.000 1.147 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.136 124.289 121.223 -0.116 0.000 2.269 33 L HA 0.256 4.595 4.340 -0.001 0.000 0.200 33 L C 0.842 177.681 176.870 -0.051 0.000 1.069 33 L CA 0.765 55.583 54.840 -0.037 0.000 0.804 33 L CB -0.009 42.084 42.059 0.057 0.000 0.987 33 L HN 0.806 nan 8.230 nan 0.000 0.468 34 T N -1.887 112.644 114.554 -0.038 0.000 2.886 34 T HA 0.219 4.569 4.350 -0.001 0.000 0.330 34 T C -0.285 174.320 174.700 -0.158 0.000 1.488 34 T CA -0.641 61.418 62.100 -0.068 0.000 1.054 34 T CB 1.578 70.453 68.868 0.012 0.000 1.348 34 T HN -0.015 nan 8.240 nan 0.000 0.489 35 K N 1.116 121.334 120.400 -0.304 0.000 2.379 35 K HA 0.173 4.492 4.320 -0.001 0.000 0.194 35 K C 0.991 177.499 176.600 -0.154 0.000 1.031 35 K CA -0.018 55.928 56.287 -0.569 0.000 1.037 35 K CB 0.280 32.344 32.500 -0.726 0.000 0.824 35 K HN 0.512 nan 8.250 nan 0.000 0.516 36 S N 2.170 117.851 115.700 -0.033 0.000 2.560 36 S HA 0.070 4.539 4.470 -0.001 0.000 0.284 36 S C -1.809 172.886 174.600 0.159 0.000 1.327 36 S CA -1.238 56.997 58.200 0.058 0.000 1.055 36 S CB 0.689 63.919 63.200 0.051 0.000 0.868 36 S HN -0.054 nan 8.310 nan 0.000 0.506 37 P HA 0.107 nan 4.420 nan 0.000 0.245 37 P C 0.011 177.477 177.300 0.277 0.000 1.212 37 P CA 0.204 63.400 63.100 0.161 0.000 0.774 37 P CB -0.009 31.743 31.700 0.087 0.000 0.999 38 S N 0.384 116.222 115.700 0.231 0.000 2.452 38 S HA 0.219 4.688 4.470 -0.001 0.000 0.284 38 S C 0.947 175.579 174.600 0.054 0.000 1.171 38 S CA -0.715 57.579 58.200 0.157 0.000 1.064 38 S CB 0.270 63.509 63.200 0.064 0.000 0.967 38 S HN -0.079 nan 8.310 nan 0.000 0.484 39 L N 5.799 126.972 121.223 -0.083 0.000 2.275 39 L HA 0.081 4.420 4.340 -0.001 0.000 0.215 39 L C 1.735 178.433 176.870 -0.286 0.000 1.119 39 L CA 1.628 56.171 54.840 -0.494 0.000 0.790 39 L CB -0.405 41.435 42.059 -0.364 0.000 0.919 39 L HN 0.662 nan 8.230 nan 0.000 0.443 40 N N -0.011 118.611 118.700 -0.130 0.000 2.250 40 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 40 N C 1.845 177.311 175.510 -0.074 0.000 1.017 40 N CA 1.225 54.224 53.050 -0.084 0.000 0.866 40 N CB -0.142 38.320 38.487 -0.041 0.000 0.985 40 N HN 0.496 nan 8.380 nan 0.000 0.429 41 A N 1.404 124.192 122.820 -0.053 0.000 1.902 41 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 41 A C 2.394 179.946 177.584 -0.053 0.000 1.181 41 A CA 1.902 53.922 52.037 -0.029 0.000 0.623 41 A CB -0.761 18.244 19.000 0.008 0.000 0.818 41 A HN 0.305 nan 8.150 nan 0.000 0.443 42 A N -0.142 122.607 122.820 -0.118 0.000 1.883 42 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 42 A C 2.092 179.603 177.584 -0.122 0.000 1.186 42 A CA 2.043 53.985 52.037 -0.158 0.000 0.624 42 A CB -0.445 18.270 19.000 -0.475 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 K N -0.454 119.864 120.400 -0.137 0.000 2.288 43 K HA -0.027 4.292 4.320 -0.001 0.000 0.201 43 K C 2.323 178.897 176.600 -0.044 0.000 1.048 43 K CA 1.020 57.258 56.287 -0.083 0.000 0.956 43 K CB -0.096 32.356 32.500 -0.079 0.000 0.746 43 K HN 0.447 nan 8.250 nan 0.000 0.461 44 S N 0.790 116.465 115.700 -0.042 0.000 2.357 44 S HA -0.115 4.354 4.470 -0.001 0.000 0.221 44 S C 1.788 176.382 174.600 -0.010 0.000 1.031 44 S CA 1.004 59.190 58.200 -0.023 0.000 0.982 44 S CB -0.028 63.159 63.200 -0.022 0.000 0.853 44 S HN 0.171 nan 8.310 nan 0.000 0.458 45 E N 1.004 121.200 120.200 -0.007 0.000 2.077 45 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 45 E C 2.078 178.696 176.600 0.029 0.000 0.989 45 E CA 0.841 57.249 56.400 0.013 0.000 0.800 45 E CB -0.638 29.071 29.700 0.014 0.000 0.746 45 E HN 0.477 nan 8.360 nan 0.000 0.452 46 L N 1.778 123.012 121.223 0.019 0.000 2.017 46 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 46 L C 1.556 178.433 176.870 0.011 0.000 1.073 46 L CA 1.936 56.791 54.840 0.025 0.000 0.745 46 L CB -0.444 41.623 42.059 0.013 0.000 0.894 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.473 119.928 120.400 0.001 0.000 2.178 47 D HA -0.211 4.428 4.640 -0.001 0.000 0.202 47 D C 2.108 178.410 176.300 0.002 0.000 0.974 47 D CA 1.275 55.274 54.000 -0.001 0.000 0.841 47 D CB -0.041 40.756 40.800 -0.005 0.000 0.953 47 D HN 0.440 nan 8.370 nan 0.000 0.478 48 K N 0.767 121.171 120.400 0.006 0.000 2.057 48 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 48 K C 1.985 178.593 176.600 0.012 0.000 1.050 48 K CA 1.263 57.556 56.287 0.009 0.000 0.935 48 K CB -0.007 32.500 32.500 0.012 0.000 0.715 48 K HN 0.003 nan 8.250 nan 0.000 0.439 49 A N 0.988 123.819 122.820 0.018 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 49 A C 1.934 179.509 177.584 -0.014 0.000 1.175 49 A CA 1.165 53.208 52.037 0.010 0.000 0.627 49 A CB -0.293 18.722 19.000 0.025 0.000 0.815 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.488 119.075 120.570 -0.012 0.000 3.035 50 I HA 0.121 4.291 4.170 -0.001 0.000 0.271 50 I C 1.816 177.930 176.117 -0.005 0.000 1.190 50 I CA 1.206 62.499 61.300 -0.013 0.000 1.472 50 I CB -1.330 36.665 38.000 -0.010 0.000 1.116 50 I HN 0.521 nan 8.210 nan 0.000 0.443 51 G N 2.687 111.486 108.800 -0.002 0.000 2.137 51 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.237 51 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.237 51 G C 0.396 175.296 174.900 -0.001 0.000 1.002 51 G CA 0.511 45.611 45.100 -0.000 0.000 0.702 51 G HN 0.593 nan 8.290 nan 0.000 0.515 52 R N -2.068 118.431 120.500 -0.001 0.000 2.733 52 R HA 0.516 4.855 4.340 -0.001 0.000 0.272 52 R C -1.001 175.298 176.300 -0.002 0.000 1.029 52 R CA -0.955 55.144 56.100 -0.001 0.000 0.888 52 R CB 0.198 30.498 30.300 -0.001 0.000 1.251 52 R HN -0.002 nan 8.270 nan 0.000 0.464 53 N N 0.713 119.411 118.700 -0.002 0.000 2.400 53 N HA 0.025 4.764 4.740 -0.001 0.000 0.267 53 N C 0.615 176.123 175.510 -0.003 0.000 1.208 53 N CA 0.443 53.491 53.050 -0.003 0.000 0.951 53 N CB 1.249 39.734 38.487 -0.003 0.000 1.227 53 N HN 0.673 nan 8.380 nan 0.000 0.488 54 T N -0.075 114.477 114.554 -0.004 0.000 3.044 54 T HA 0.030 4.379 4.350 -0.001 0.000 0.255 54 T C 0.884 175.583 174.700 -0.002 0.000 1.073 54 T CA 0.084 62.183 62.100 -0.001 0.000 1.125 54 T CB -0.089 68.780 68.868 0.001 0.000 0.908 54 T HN 0.515 nan 8.240 nan 0.000 0.480 55 N N 0.880 119.576 118.700 -0.007 0.000 2.747 55 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 55 N C 0.964 176.468 175.510 -0.009 0.000 1.107 55 N CA 1.442 54.486 53.050 -0.009 0.000 0.707 55 N CB -1.595 36.890 38.487 -0.004 0.000 1.054 55 N HN 1.183 nan 8.380 nan 0.000 0.555 56 G N -2.996 105.797 108.800 -0.011 0.000 2.179 56 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 56 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 56 G C -0.046 174.864 174.900 0.018 0.000 0.977 56 G CA 0.468 45.564 45.100 -0.007 0.000 0.641 56 G HN 0.960 nan 8.290 nan 0.000 0.533 57 V N 1.847 121.772 119.914 0.017 0.000 2.709 57 V HA 0.776 4.895 4.120 -0.001 0.000 0.308 57 V C 0.386 176.494 176.094 0.023 0.000 1.062 57 V CA -0.394 61.922 62.300 0.027 0.000 0.901 57 V CB 1.950 33.786 31.823 0.021 0.000 1.003 57 V HN 0.747 nan 8.190 nan 0.000 0.425 58 I N 0.838 121.426 120.570 0.031 0.000 3.108 58 I HA 0.874 5.044 4.170 -0.001 0.000 0.312 58 I C 0.276 176.406 176.117 0.022 0.000 1.095 58 I CA -0.601 60.714 61.300 0.024 0.000 1.000 58 I CB 2.490 40.505 38.000 0.026 0.000 1.229 58 I HN 0.667 nan 8.210 nan 0.000 0.454 59 T N -0.759 113.805 114.554 0.017 0.000 2.847 59 T HA 0.298 4.647 4.350 -0.001 0.000 0.279 59 T C 0.787 175.498 174.700 0.019 0.000 0.984 59 T CA -0.441 61.668 62.100 0.015 0.000 0.988 59 T CB 1.695 70.569 68.868 0.010 0.000 1.040 59 T HN 0.879 nan 8.240 nan 0.000 0.528 60 K N 0.377 120.786 120.400 0.016 0.000 2.032 60 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 60 K C 1.699 178.316 176.600 0.028 0.000 1.048 60 K CA 2.165 58.463 56.287 0.019 0.000 0.927 60 K CB -0.475 32.032 32.500 0.012 0.000 0.712 60 K HN 0.718 nan 8.250 nan 0.000 0.441 61 D N 0.229 120.641 120.400 0.021 0.000 2.116 61 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 61 D C 1.673 177.991 176.300 0.030 0.000 0.998 61 D CA 1.602 55.615 54.000 0.022 0.000 0.836 61 D CB 0.085 40.892 40.800 0.012 0.000 0.951 61 D HN 0.333 nan 8.370 nan 0.000 0.449 62 E N -0.118 120.097 120.200 0.024 0.000 2.106 62 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 62 E C 2.088 178.706 176.600 0.030 0.000 0.984 62 E CA 0.828 57.240 56.400 0.019 0.000 0.806 62 E CB -0.056 29.650 29.700 0.010 0.000 0.750 62 E HN 0.261 nan 8.360 nan 0.000 0.458 63 A N 1.297 124.142 122.820 0.042 0.000 1.898 63 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 63 A C 1.894 179.550 177.584 0.121 0.000 1.181 63 A CA 1.399 53.474 52.037 0.063 0.000 0.620 63 A CB -0.332 18.698 19.000 0.051 0.000 0.819 63 A HN 0.136 nan 8.150 nan 0.000 0.442 64 E N -0.598 119.676 120.200 0.124 0.000 2.150 64 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 64 E C 2.026 178.742 176.600 0.193 0.000 0.985 64 E CA 1.204 57.724 56.400 0.201 0.000 0.814 64 E CB -0.062 29.719 29.700 0.135 0.000 0.752 64 E HN 0.671 nan 8.360 nan 0.000 0.466 65 K N 1.003 121.469 120.400 0.110 0.000 2.026 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 65 K C 2.039 178.700 176.600 0.101 0.000 1.048 65 K CA 0.897 57.232 56.287 0.081 0.000 0.929 65 K CB -0.024 32.499 32.500 0.038 0.000 0.713 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.211 121.481 121.223 0.079 0.000 2.042 66 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 66 L C 2.429 179.452 176.870 0.255 0.000 1.076 66 L CA 1.571 56.433 54.840 0.037 0.000 0.749 66 L CB -0.513 41.456 42.059 -0.150 0.000 0.893 66 L HN 0.282 nan 8.230 nan 0.000 0.432 67 F N 1.024 121.065 119.950 0.151 0.000 2.102 67 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 67 F C 2.273 178.253 175.800 0.301 0.000 1.105 67 F CA 1.739 59.895 58.000 0.259 0.000 1.239 67 F CB -0.077 39.063 39.000 0.233 0.000 0.991 67 F HN 0.150 nan 8.300 nan 0.000 0.474 68 N N -0.123 118.735 118.700 0.262 0.000 2.094 68 N HA -0.261 4.478 4.740 -0.001 0.000 0.191 68 N C 1.655 177.254 175.510 0.148 0.000 1.023 68 N CA 1.716 54.875 53.050 0.181 0.000 0.857 68 N CB -0.180 38.366 38.487 0.098 0.000 1.013 68 N HN 0.475 nan 8.380 nan 0.000 0.426 69 Q N 0.169 120.058 119.800 0.148 0.000 2.119 69 Q HA -0.122 4.217 4.340 -0.001 0.000 0.201 69 Q C 0.986 177.070 176.000 0.139 0.000 0.972 69 Q CA 1.030 56.904 55.803 0.119 0.000 0.847 69 Q CB 0.112 28.912 28.738 0.102 0.000 0.903 69 Q HN 0.403 nan 8.270 nan 0.000 0.433 70 D N -0.106 120.430 120.400 0.226 0.000 2.178 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.202 70 D C 1.907 178.363 176.300 0.260 0.000 0.974 70 D CA 0.724 54.883 54.000 0.264 0.000 0.841 70 D CB -0.014 41.028 40.800 0.405 0.000 0.953 70 D HN 0.035 nan 8.370 nan 0.000 0.478 71 V N 0.900 120.901 119.914 0.145 0.000 2.379 71 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 71 V C 2.092 178.161 176.094 -0.041 0.000 1.044 71 V CA 1.676 63.927 62.300 -0.081 0.000 1.036 71 V CB -0.368 31.041 31.823 -0.691 0.000 0.664 71 V HN 0.081 nan 8.190 nan 0.000 0.453 72 D N 0.486 120.890 120.400 0.007 0.000 2.097 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 72 D C 2.121 178.428 176.300 0.012 0.000 0.989 72 D CA 1.674 55.685 54.000 0.019 0.000 0.827 72 D CB -0.160 40.668 40.800 0.047 0.000 0.966 72 D HN 0.351 nan 8.370 nan 0.000 0.456 73 A N 0.337 123.176 122.820 0.032 0.000 1.933 73 A HA 0.049 4.369 4.320 -0.001 0.000 0.218 73 A C 2.348 179.932 177.584 0.000 0.000 1.175 73 A CA 2.178 54.225 52.037 0.016 0.000 0.628 73 A CB -1.000 18.015 19.000 0.025 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.474 122.361 122.820 0.025 0.000 1.877 74 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 74 A C 2.232 179.794 177.584 -0.037 0.000 1.186 74 A CA 1.776 53.826 52.037 0.022 0.000 0.620 74 A CB -1.047 18.023 19.000 0.117 0.000 0.822 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 V N 0.199 120.078 119.914 -0.057 0.000 2.255 75 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 75 V C 2.666 178.663 176.094 -0.162 0.000 1.051 75 V CA 2.429 64.648 62.300 -0.135 0.000 1.018 75 V CB -0.869 30.894 31.823 -0.101 0.000 0.641 75 V HN 0.531 nan 8.190 nan 0.000 0.445 76 R N -0.011 120.434 120.500 -0.092 0.000 2.096 76 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 76 R C 2.473 178.727 176.300 -0.077 0.000 1.127 76 R CA 1.312 57.366 56.100 -0.077 0.000 0.968 76 R CB -0.810 29.465 30.300 -0.040 0.000 0.861 76 R HN 0.615 nan 8.270 nan 0.000 0.440 77 G N 1.318 110.078 108.800 -0.068 0.000 2.440 77 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 77 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 77 G C 1.437 176.290 174.900 -0.079 0.000 1.154 77 G CA 0.636 45.700 45.100 -0.059 0.000 0.767 77 G HN 0.168 nan 8.290 nan 0.000 0.552 78 I N 0.442 120.937 120.570 -0.124 0.000 2.226 78 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 78 I C 2.593 178.611 176.117 -0.165 0.000 1.100 78 I CA 0.703 61.907 61.300 -0.159 0.000 1.374 78 I CB -0.136 37.683 38.000 -0.302 0.000 1.057 78 I HN 0.120 nan 8.210 nan 0.000 0.413 79 L N -0.115 120.988 121.223 -0.200 0.000 2.275 79 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 79 L C 2.394 179.222 176.870 -0.070 0.000 1.119 79 L CA 1.079 55.832 54.840 -0.145 0.000 0.790 79 L CB -0.511 41.462 42.059 -0.145 0.000 0.919 79 L HN 0.167 nan 8.230 nan 0.000 0.443 80 R N -0.586 119.878 120.500 -0.059 0.000 2.280 80 R HA 0.064 4.403 4.340 -0.001 0.000 0.195 80 R C 0.665 176.950 176.300 -0.025 0.000 0.935 80 R CA -0.137 55.942 56.100 -0.034 0.000 1.033 80 R CB 0.055 30.337 30.300 -0.032 0.000 0.964 80 R HN 0.242 nan 8.270 nan 0.000 0.489 81 N N 0.553 119.236 118.700 -0.029 0.000 2.455 81 N HA 0.082 4.821 4.740 -0.001 0.000 0.280 81 N C 0.238 175.745 175.510 -0.005 0.000 1.055 81 N CA 0.101 53.141 53.050 -0.016 0.000 0.961 81 N CB 1.786 40.263 38.487 -0.017 0.000 1.121 81 N HN 0.020 nan 8.380 nan 0.000 0.476 82 A N 3.884 126.704 122.820 0.000 0.000 2.119 82 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 82 A C 1.796 179.387 177.584 0.013 0.000 1.152 82 A CA 1.105 53.146 52.037 0.006 0.000 0.708 82 A CB 0.085 19.088 19.000 0.005 0.000 0.805 82 A HN 0.700 nan 8.150 nan 0.000 0.460 83 K N -0.686 119.722 120.400 0.014 0.000 2.242 83 K HA 0.310 4.629 4.320 -0.001 0.000 0.200 83 K C 1.568 178.186 176.600 0.030 0.000 1.050 83 K CA 0.458 56.757 56.287 0.020 0.000 0.981 83 K CB -0.044 32.467 32.500 0.019 0.000 0.795 83 K HN 0.422 nan 8.250 nan 0.000 0.477 84 L N 0.426 121.666 121.223 0.029 0.000 2.202 84 L HA 0.023 4.363 4.340 -0.001 0.000 0.205 84 L C 2.331 179.249 176.870 0.081 0.000 1.083 84 L CA 0.725 55.593 54.840 0.048 0.000 0.790 84 L CB -0.284 41.789 42.059 0.023 0.000 0.942 84 L HN 0.115 nan 8.230 nan 0.000 0.452 85 K N 0.811 121.241 120.400 0.049 0.000 2.034 85 K HA -0.212 4.107 4.320 -0.001 0.000 0.214 85 K C -0.571 176.103 176.600 0.123 0.000 1.051 85 K CA 2.039 58.366 56.287 0.066 0.000 0.931 85 K CB -0.824 31.690 32.500 0.024 0.000 0.715 85 K HN 0.175 nan 8.250 nan 0.000 0.446 86 P HA -0.093 nan 4.420 nan 0.000 0.217 86 P C 1.469 178.827 177.300 0.097 0.000 1.151 86 P CA 0.913 64.061 63.100 0.080 0.000 0.828 86 P CB 0.027 31.756 31.700 0.049 0.000 0.788 87 V N -1.181 118.798 119.914 0.108 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.408 178.593 176.094 0.152 0.000 1.045 87 V CA 1.640 64.007 62.300 0.112 0.000 1.024 87 V CB -1.513 30.371 31.823 0.101 0.000 0.651 87 V HN 0.001 nan 8.190 nan 0.000 0.449 88 Y N 1.609 121.944 120.300 0.059 0.000 2.097 88 Y HA -0.288 4.260 4.550 -0.003 0.000 0.282 88 Y C 2.447 178.380 175.900 0.056 0.000 1.152 88 Y CA 2.216 60.353 58.100 0.061 0.000 1.136 88 Y CB -0.311 38.175 38.460 0.044 0.000 0.975 88 Y HN 0.299 nan 8.280 nan 0.000 0.498 89 D N -0.765 119.760 120.400 0.208 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 89 D C 2.342 178.664 176.300 0.037 0.000 0.986 89 D CA 1.620 55.686 54.000 0.110 0.000 0.847 89 D CB -0.482 40.388 40.800 0.117 0.000 0.942 89 D HN 0.490 nan 8.370 nan 0.000 0.467 90 S N -0.639 115.090 115.700 0.048 0.000 2.527 90 S HA 0.024 4.493 4.470 -0.001 0.000 0.222 90 S C 1.002 175.633 174.600 0.051 0.000 0.985 90 S CA -0.132 58.096 58.200 0.046 0.000 0.921 90 S CB -0.120 63.114 63.200 0.056 0.000 0.772 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.988 124.212 121.223 0.001 0.000 2.421 91 L HA 0.372 4.711 4.340 -0.001 0.000 0.263 91 L C 0.706 177.528 176.870 -0.081 0.000 1.122 91 L CA -0.939 53.904 54.840 0.005 0.000 0.804 91 L CB 0.536 42.572 42.059 -0.038 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 1.163 121.520 120.400 -0.072 0.000 2.393 92 D HA 0.035 4.675 4.640 -0.001 0.000 0.246 92 D C 0.788 176.983 176.300 -0.174 0.000 1.275 92 D CA -0.062 53.870 54.000 -0.113 0.000 0.979 92 D CB 1.236 41.965 40.800 -0.119 0.000 1.101 92 D HN 0.572 nan 8.370 nan 0.000 0.505 93 A N 0.349 123.084 122.820 -0.142 0.000 1.972 93 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 93 A C 2.382 179.855 177.584 -0.185 0.000 1.169 93 A CA 1.248 53.208 52.037 -0.128 0.000 0.635 93 A CB -0.758 18.219 19.000 -0.038 0.000 0.810 93 A HN 0.426 nan 8.150 nan 0.000 0.446 94 V N 0.114 119.842 119.914 -0.310 0.000 2.270 94 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 94 V C 2.580 178.333 176.094 -0.568 0.000 1.043 94 V CA 2.133 64.066 62.300 -0.612 0.000 1.014 94 V CB -0.843 30.484 31.823 -0.828 0.000 0.645 94 V HN 0.538 nan 8.190 nan 0.000 0.447 95 R N 0.014 120.249 120.500 -0.440 0.000 2.105 95 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 95 R C 2.471 178.623 176.300 -0.246 0.000 1.135 95 R CA 1.542 57.433 56.100 -0.348 0.000 0.967 95 R CB -0.453 29.731 30.300 -0.194 0.000 0.861 95 R HN 0.519 nan 8.270 nan 0.000 0.442 96 R N 0.623 120.978 120.500 -0.242 0.000 2.083 96 R HA -0.135 4.204 4.340 -0.001 0.000 0.237 96 R C 2.434 178.700 176.300 -0.057 0.000 1.137 96 R CA 1.534 57.497 56.100 -0.228 0.000 0.951 96 R CB -0.570 29.432 30.300 -0.497 0.000 0.851 96 R HN 0.229 nan 8.270 nan 0.000 0.434 97 A N 1.502 124.256 122.820 -0.110 0.000 1.917 97 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 97 A C 2.433 179.939 177.584 -0.131 0.000 1.182 97 A CA 1.863 53.872 52.037 -0.048 0.000 0.633 97 A CB -0.738 18.319 19.000 0.094 0.000 0.819 97 A HN 0.435 nan 8.150 nan 0.000 0.448 98 A N -0.852 121.760 122.820 -0.347 0.000 1.902 98 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 98 A C 2.128 179.529 177.584 -0.305 0.000 1.181 98 A CA 1.769 53.455 52.037 -0.585 0.000 0.623 98 A CB -0.547 17.578 19.000 -1.458 0.000 0.818 98 A HN 0.596 nan 8.150 nan 0.000 0.443 99 L N -0.103 121.109 121.223 -0.018 0.000 2.109 99 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 99 L C 2.205 179.160 176.870 0.142 0.000 1.086 99 L CA 1.441 56.434 54.840 0.255 0.000 0.760 99 L CB -0.369 41.898 42.059 0.346 0.000 0.910 99 L HN 0.441 nan 8.230 nan 0.000 0.437 100 I N -0.544 120.096 120.570 0.117 0.000 2.286 100 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 100 I C 2.334 178.500 176.117 0.082 0.000 1.115 100 I CA 1.181 62.533 61.300 0.087 0.000 1.392 100 I CB -0.610 37.421 38.000 0.052 0.000 1.065 100 I HN 0.422 nan 8.210 nan 0.000 0.418 101 N N 1.702 120.427 118.700 0.043 0.000 2.043 101 N HA -0.230 4.510 4.740 -0.001 0.000 0.193 101 N C 1.831 177.429 175.510 0.146 0.000 1.037 101 N CA 1.681 54.776 53.050 0.075 0.000 0.851 101 N CB -0.048 38.473 38.487 0.057 0.000 1.027 101 N HN 0.288 nan 8.380 nan 0.000 0.422 102 K N 0.157 120.603 120.400 0.076 0.000 2.044 102 K HA -0.089 4.230 4.320 -0.001 0.000 0.210 102 K C 2.009 178.584 176.600 -0.042 0.000 1.049 102 K CA 1.250 57.502 56.287 -0.058 0.000 0.927 102 K CB -0.069 32.305 32.500 -0.209 0.000 0.713 102 K HN 0.003 nan 8.250 nan 0.000 0.443 103 V N 0.739 120.663 119.914 0.016 0.000 2.515 103 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 103 V C 1.846 177.986 176.094 0.076 0.000 1.058 103 V CA 1.504 63.814 62.300 0.016 0.000 1.064 103 V CB -0.459 31.376 31.823 0.020 0.000 0.675 103 V HN 0.294 nan 8.190 nan 0.000 0.461 104 F N 0.611 120.559 119.950 -0.003 0.000 2.102 104 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 104 F C 2.553 178.382 175.800 0.048 0.000 1.105 104 F CA 2.300 60.318 58.000 0.031 0.000 1.239 104 F CB -0.144 38.892 39.000 0.060 0.000 0.991 104 F HN 0.083 nan 8.300 nan 0.000 0.474 105 Q N -0.004 119.970 119.800 0.290 0.000 2.079 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 105 Q C 1.672 177.717 176.000 0.076 0.000 0.974 105 Q CA 1.797 57.727 55.803 0.210 0.000 0.840 105 Q CB -0.035 28.866 28.738 0.272 0.000 0.898 105 Q HN 0.609 nan 8.270 nan 0.000 0.430 106 M N -2.126 117.483 119.600 0.015 0.000 2.603 106 M HA 0.375 4.854 4.480 -0.001 0.000 0.380 106 M C 0.119 176.401 176.300 -0.030 0.000 1.158 106 M CA 0.319 55.615 55.300 -0.006 0.000 0.921 106 M CB 1.097 33.677 32.600 -0.033 0.000 1.417 106 M HN 0.107 nan 8.290 nan 0.000 0.523 107 G N 1.816 110.586 108.800 -0.049 0.000 2.881 107 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.681 107 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.681 107 G C 0.028 174.905 174.900 -0.038 0.000 1.567 107 G CA 0.269 45.339 45.100 -0.051 0.000 1.013 107 G HN 0.672 nan 8.290 nan 0.000 0.580 108 E N -0.143 120.037 120.200 -0.033 0.000 2.033 108 E HA -0.207 4.142 4.350 -0.001 0.000 0.199 108 E C 2.851 179.445 176.600 -0.009 0.000 1.011 108 E CA 2.340 58.725 56.400 -0.024 0.000 0.815 108 E CB -0.250 29.437 29.700 -0.023 0.000 0.755 108 E HN 0.717 nan 8.360 nan 0.000 0.451 109 T N 0.023 114.575 114.554 -0.004 0.000 2.597 109 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 109 T C 1.755 176.477 174.700 0.037 0.000 1.053 109 T CA 1.382 63.489 62.100 0.012 0.000 1.165 109 T CB -1.117 67.755 68.868 0.007 0.000 0.863 109 T HN 0.428 nan 8.240 nan 0.000 0.427 110 G N 1.644 110.466 108.800 0.035 0.000 2.721 110 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 110 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 110 G C 1.709 176.689 174.900 0.134 0.000 1.265 110 G CA 1.551 46.700 45.100 0.082 0.000 0.796 110 G HN 0.438 nan 8.290 nan 0.000 0.620 111 V N 1.935 121.837 119.914 -0.019 0.000 2.278 111 V HA -0.252 3.867 4.120 -0.001 0.000 0.251 111 V C 3.383 179.517 176.094 0.067 0.000 1.062 111 V CA 2.380 64.616 62.300 -0.107 0.000 1.038 111 V CB -1.235 30.484 31.823 -0.173 0.000 0.646 111 V HN 0.582 nan 8.190 nan 0.000 0.447 112 A N 0.512 123.365 122.820 0.054 0.000 2.084 112 A HA -0.151 4.168 4.320 -0.001 0.000 0.221 112 A C 2.232 179.877 177.584 0.101 0.000 1.161 112 A CA 1.861 53.935 52.037 0.063 0.000 0.653 112 A CB -1.010 18.009 19.000 0.032 0.000 0.802 112 A HN 0.624 nan 8.150 nan 0.000 0.457 113 G N -2.443 106.453 108.800 0.161 0.000 2.848 113 G HA2 0.151 4.110 3.960 -0.001 0.000 0.208 113 G HA3 0.151 4.110 3.960 -0.001 0.000 0.208 113 G C 0.432 175.369 174.900 0.062 0.000 1.152 113 G CA -0.081 45.083 45.100 0.106 0.000 0.789 113 G HN 0.438 nan 8.290 nan 0.000 0.531 114 F N 1.803 121.725 119.950 -0.047 0.000 2.871 114 F HA 0.194 4.720 4.527 -0.002 0.000 0.317 114 F C 1.978 177.748 175.800 -0.050 0.000 1.193 114 F CA -0.467 57.501 58.000 -0.052 0.000 1.311 114 F CB 0.134 39.080 39.000 -0.090 0.000 1.380 114 F HN -0.040 nan 8.300 nan 0.000 0.557 115 T N -0.424 114.157 114.554 0.044 0.000 2.624 115 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 115 T C 1.989 176.693 174.700 0.007 0.000 1.041 115 T CA 1.862 63.974 62.100 0.019 0.000 1.159 115 T CB -0.117 68.747 68.868 -0.008 0.000 0.863 115 T HN 0.392 nan 8.240 nan 0.000 0.434 116 N N 1.029 119.722 118.700 -0.012 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 116 N C 2.208 177.711 175.510 -0.011 0.000 1.024 116 N CA 1.219 54.257 53.050 -0.019 0.000 0.852 116 N CB -0.500 37.968 38.487 -0.033 0.000 1.003 116 N HN 0.344 nan 8.380 nan 0.000 0.424 117 S N 1.602 117.312 115.700 0.018 0.000 2.368 117 S HA 0.034 4.504 4.470 -0.001 0.000 0.224 117 S C 2.233 176.811 174.600 -0.037 0.000 1.029 117 S CA 0.575 58.782 58.200 0.011 0.000 0.988 117 S CB -0.332 62.922 63.200 0.090 0.000 0.838 117 S HN 0.225 nan 8.310 nan 0.000 0.462 118 L N 1.148 122.366 121.223 -0.009 0.000 2.042 118 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 118 L C 2.803 179.656 176.870 -0.029 0.000 1.076 118 L CA 1.394 56.220 54.840 -0.024 0.000 0.749 118 L CB -0.476 41.589 42.059 0.010 0.000 0.893 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.275 120.759 120.500 -0.027 0.000 2.081 119 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 119 R C 2.328 178.587 176.300 -0.067 0.000 1.131 119 R CA 1.478 57.555 56.100 -0.039 0.000 0.960 119 R CB -0.114 30.166 30.300 -0.033 0.000 0.856 119 R HN 0.310 nan 8.270 nan 0.000 0.436 120 M N 0.271 119.827 119.600 -0.073 0.000 2.175 120 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 120 M C 2.211 178.418 176.300 -0.155 0.000 1.063 120 M CA 1.424 56.659 55.300 -0.108 0.000 1.119 120 M CB -0.177 32.376 32.600 -0.078 0.000 1.377 120 M HN 0.161 nan 8.290 nan 0.000 0.415 121 L N -0.177 120.987 121.223 -0.097 0.000 2.017 121 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 121 L C 2.702 179.516 176.870 -0.094 0.000 1.073 121 L CA 1.464 56.285 54.840 -0.033 0.000 0.745 121 L CB -0.699 41.364 42.059 0.005 0.000 0.894 121 L HN 0.395 nan 8.230 nan 0.000 0.432 122 Q N -0.062 119.701 119.800 -0.062 0.000 2.135 122 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 122 Q C 1.920 177.846 176.000 -0.123 0.000 0.981 122 Q CA 1.605 57.378 55.803 -0.051 0.000 0.856 122 Q CB 0.072 28.793 28.738 -0.028 0.000 0.902 122 Q HN 0.560 nan 8.270 nan 0.000 0.425 123 Q N -0.332 119.360 119.800 -0.180 0.000 2.403 123 Q HA 0.020 4.359 4.340 -0.001 0.000 0.203 123 Q C -0.449 175.323 176.000 -0.379 0.000 0.932 123 Q CA 0.155 55.829 55.803 -0.215 0.000 0.945 123 Q CB 0.438 29.073 28.738 -0.171 0.000 1.045 123 Q HN 0.208 nan 8.270 nan 0.000 0.511 124 K N 0.152 120.154 120.400 -0.664 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 124 K C -0.551 175.215 176.600 -1.390 0.000 1.123 124 K CA 0.537 55.965 56.287 -1.432 0.000 0.800 124 K CB -1.348 30.595 32.500 -0.930 0.000 1.238 124 K HN 0.228 nan 8.250 nan 0.000 0.492 125 R N 0.554 120.568 120.500 -0.811 0.000 3.171 125 R HA 0.099 4.439 4.340 -0.001 0.000 0.241 125 R C 0.741 176.897 176.300 -0.239 0.000 1.421 125 R CA -0.372 55.458 56.100 -0.451 0.000 1.444 125 R CB -0.198 29.954 30.300 -0.246 0.000 1.247 125 R HN 0.270 nan 8.270 nan 0.000 0.636 126 W N 0.790 122.093 121.300 0.005 0.000 2.302 126 W HA -0.239 4.421 4.660 0.000 0.000 0.320 126 W C 1.181 177.714 176.519 0.024 0.000 1.241 126 W CA 0.865 58.223 57.345 0.021 0.000 1.264 126 W CB -0.240 29.240 29.460 0.034 0.000 1.154 126 W HN 0.373 nan 8.180 nan 0.000 0.483 127 D N 0.027 120.555 120.400 0.214 0.000 2.117 127 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 127 D C 1.834 178.183 176.300 0.081 0.000 0.982 127 D CA 1.728 55.806 54.000 0.130 0.000 0.828 127 D CB -0.357 40.497 40.800 0.090 0.000 0.967 127 D HN 0.183 nan 8.370 nan 0.000 0.464 128 E N 0.542 120.768 120.200 0.043 0.000 2.072 128 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 128 E C 1.993 178.607 176.600 0.023 0.000 0.985 128 E CA 1.133 57.542 56.400 0.014 0.000 0.801 128 E CB -0.295 29.393 29.700 -0.020 0.000 0.750 128 E HN 0.241 nan 8.360 nan 0.000 0.452 129 A N 1.065 123.907 122.820 0.037 0.000 1.969 129 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 129 A C 2.331 179.959 177.584 0.073 0.000 1.169 129 A CA 1.556 53.615 52.037 0.037 0.000 0.635 129 A CB -0.697 18.319 19.000 0.027 0.000 0.810 129 A HN 0.277 nan 8.150 nan 0.000 0.445 130 A N -0.491 122.398 122.820 0.114 0.000 1.877 130 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 130 A C 2.218 179.841 177.584 0.066 0.000 1.186 130 A CA 1.719 53.833 52.037 0.129 0.000 0.620 130 A CB -0.945 18.139 19.000 0.139 0.000 0.822 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 V N 1.208 121.143 119.914 0.034 0.000 2.287 131 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 131 V C 2.523 178.608 176.094 -0.016 0.000 1.053 131 V CA 2.242 64.537 62.300 -0.009 0.000 1.027 131 V CB -0.909 30.911 31.823 -0.006 0.000 0.646 131 V HN 0.753 nan 8.190 nan 0.000 0.447 132 N N 0.013 118.721 118.700 0.013 0.000 2.188 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 132 N C 1.905 177.458 175.510 0.072 0.000 1.018 132 N CA 1.303 54.364 53.050 0.019 0.000 0.858 132 N CB -0.065 38.433 38.487 0.019 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.786 122.092 121.223 0.138 0.000 2.191 133 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 133 L C 2.403 179.465 176.870 0.321 0.000 1.103 133 L CA 0.992 56.025 54.840 0.323 0.000 0.769 133 L CB -0.293 41.990 42.059 0.373 0.000 0.908 133 L HN 0.192 nan 8.230 nan 0.000 0.438 134 A N -0.658 122.161 122.820 -0.002 0.000 2.119 134 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 134 A C 1.303 178.713 177.584 -0.291 0.000 1.152 134 A CA 0.634 52.399 52.037 -0.453 0.000 0.708 134 A CB -0.176 18.337 19.000 -0.812 0.000 0.805 134 A HN 0.247 nan 8.150 nan 0.000 0.460 135 K N 1.831 122.195 120.400 -0.060 0.000 2.518 135 K HA 0.233 4.552 4.320 -0.001 0.000 0.244 135 K C -0.656 175.980 176.600 0.061 0.000 1.232 135 K CA 0.204 56.486 56.287 -0.007 0.000 1.189 135 K CB -0.174 32.311 32.500 -0.024 0.000 1.737 135 K HN 0.493 nan 8.250 nan 0.000 0.333 136 S N -1.143 114.659 115.700 0.170 0.000 2.550 136 S HA 0.271 4.741 4.470 -0.001 0.000 0.270 136 S C 0.564 175.348 174.600 0.306 0.000 1.145 136 S CA -1.142 57.203 58.200 0.241 0.000 0.852 136 S CB 2.152 65.644 63.200 0.485 0.000 1.119 136 S HN 0.462 nan 8.310 nan 0.000 0.465 137 R N 0.078 120.730 120.500 0.253 0.000 2.091 137 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 137 R C 1.830 178.316 176.300 0.309 0.000 1.136 137 R CA 2.214 58.451 56.100 0.228 0.000 0.959 137 R CB -0.502 29.907 30.300 0.181 0.000 0.856 137 R HN 0.816 nan 8.270 nan 0.000 0.437 138 W N 0.713 122.156 121.300 0.238 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 1.917 178.564 176.519 0.214 0.000 1.241 138 W CA 2.089 59.577 57.345 0.238 0.000 1.264 138 W CB -1.029 28.629 29.460 0.330 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.554 121.859 120.300 0.008 0.000 2.145 139 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 139 Y C 2.256 178.068 175.900 -0.146 0.000 1.145 139 Y CA 2.762 60.701 58.100 -0.269 0.000 1.148 139 Y CB -1.075 37.353 38.460 -0.053 0.000 0.981 139 Y HN 0.037 nan 8.280 nan 0.000 0.507 140 N N -0.494 118.274 118.700 0.114 0.000 2.166 140 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 140 N C 1.707 177.167 175.510 -0.083 0.000 1.019 140 N CA 1.510 54.569 53.050 0.015 0.000 0.856 140 N CB -0.121 38.433 38.487 0.113 0.000 0.993 140 N HN 0.357 nan 8.380 nan 0.000 0.426 141 Q N -0.455 119.319 119.800 -0.043 0.000 2.083 141 Q HA 0.012 4.351 4.340 -0.001 0.000 0.198 141 Q C 0.597 176.532 176.000 -0.108 0.000 0.969 141 Q CA 1.251 57.028 55.803 -0.044 0.000 0.838 141 Q CB -0.242 28.513 28.738 0.028 0.000 0.900 141 Q HN 0.481 nan 8.270 nan 0.000 0.436 142 T N -2.344 112.091 114.554 -0.197 0.000 3.542 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.276 142 T C -2.364 172.096 174.700 -0.400 0.000 1.412 142 T CA -1.559 60.407 62.100 -0.225 0.000 1.664 142 T CB 1.309 70.101 68.868 -0.127 0.000 0.863 142 T HN -0.118 nan 8.240 nan 0.000 0.661 143 P HA -0.149 nan 4.420 nan 0.000 0.215 143 P C 1.220 178.244 177.300 -0.459 0.000 1.157 143 P CA 1.323 64.004 63.100 -0.699 0.000 0.874 143 P CB 0.058 31.395 31.700 -0.604 0.000 0.790 144 N N -0.710 117.822 118.700 -0.281 0.000 2.142 144 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 144 N C 2.108 177.516 175.510 -0.169 0.000 1.023 144 N CA 0.669 53.606 53.050 -0.188 0.000 0.852 144 N CB -0.309 38.098 38.487 -0.133 0.000 0.998 144 N HN 0.098 nan 8.380 nan 0.000 0.424 145 R N 1.236 121.643 120.500 -0.155 0.000 2.066 145 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 145 R C 2.218 178.452 176.300 -0.111 0.000 1.131 145 R CA 1.321 57.376 56.100 -0.074 0.000 0.955 145 R CB -0.268 30.041 30.300 0.015 0.000 0.851 145 R HN 0.133 nan 8.270 nan 0.000 0.432 146 A N 1.495 124.086 122.820 -0.382 0.000 1.892 146 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 146 A C 2.072 179.530 177.584 -0.211 0.000 1.188 146 A CA 1.908 53.517 52.037 -0.713 0.000 0.631 146 A CB -0.496 17.613 19.000 -1.486 0.000 0.822 146 A HN 0.414 nan 8.150 nan 0.000 0.447 147 K N -0.828 119.492 120.400 -0.133 0.000 2.063 147 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 147 K C 2.354 178.958 176.600 0.007 0.000 1.048 147 K CA 1.568 57.866 56.287 0.018 0.000 0.928 147 K CB -0.196 32.290 32.500 -0.023 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.280 120.742 120.500 -0.063 0.000 2.081 148 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 148 R C 2.294 178.632 176.300 0.064 0.000 1.131 148 R CA 1.208 57.231 56.100 -0.128 0.000 0.960 148 R CB -0.359 29.700 30.300 -0.403 0.000 0.856 148 R HN 0.025 nan 8.270 nan 0.000 0.436 149 V N 1.313 121.342 119.914 0.191 0.000 2.358 149 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 149 V C 2.242 178.495 176.094 0.265 0.000 1.047 149 V CA 1.547 64.009 62.300 0.270 0.000 1.035 149 V CB -0.350 31.751 31.823 0.464 0.000 0.658 149 V HN 0.250 nan 8.190 nan 0.000 0.452 150 I N 0.004 120.791 120.570 0.362 0.000 2.163 150 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 150 I C 2.571 178.844 176.117 0.261 0.000 1.085 150 I CA 1.970 63.513 61.300 0.405 0.000 1.347 150 I CB -0.567 37.631 38.000 0.331 0.000 1.044 150 I HN 0.294 nan 8.210 nan 0.000 0.408 151 T N -0.083 114.556 114.554 0.141 0.000 2.720 151 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 151 T C 1.865 176.574 174.700 0.015 0.000 1.037 151 T CA 2.050 64.190 62.100 0.067 0.000 1.144 151 T CB -0.347 68.537 68.868 0.026 0.000 0.864 151 T HN 0.406 nan 8.240 nan 0.000 0.444 152 T N 1.399 115.947 114.554 -0.010 0.000 2.746 152 T HA -0.021 4.329 4.350 -0.001 0.000 0.267 152 T C 1.600 176.153 174.700 -0.245 0.000 1.039 152 T CA 1.101 63.100 62.100 -0.169 0.000 1.142 152 T CB -0.521 68.239 68.868 -0.180 0.000 0.866 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 0.851 120.760 119.950 -0.069 0.000 2.163 153 F HA 0.065 4.591 4.527 -0.001 0.000 0.297 153 F C 2.812 178.515 175.800 -0.161 0.000 1.094 153 F CA 0.722 58.662 58.000 -0.100 0.000 1.290 153 F CB -0.119 38.919 39.000 0.064 0.000 1.017 153 F HN -0.068 nan 8.300 nan 0.000 0.483 154 R N 0.152 120.743 120.500 0.151 0.000 2.073 154 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 154 R C 2.236 178.483 176.300 -0.088 0.000 1.134 154 R CA 2.103 58.266 56.100 0.105 0.000 0.952 154 R CB -0.457 29.916 30.300 0.122 0.000 0.850 154 R HN 0.370 nan 8.270 nan 0.000 0.433 155 T N -4.451 110.015 114.554 -0.146 0.000 3.037 155 T HA 0.170 4.520 4.350 -0.001 0.000 0.252 155 T C 1.314 175.824 174.700 -0.316 0.000 1.073 155 T CA 0.647 62.633 62.100 -0.189 0.000 1.091 155 T CB 0.622 69.427 68.868 -0.105 0.000 0.935 155 T HN 0.411 nan 8.240 nan 0.000 0.488 156 G N 1.737 110.296 108.800 -0.402 0.000 2.155 156 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 156 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 156 G C 0.273 174.927 174.900 -0.410 0.000 0.983 156 G CA 0.896 45.716 45.100 -0.467 0.000 0.676 156 G HN 1.255 nan 8.290 nan 0.000 0.528 157 T N -4.396 109.956 114.554 -0.336 0.000 2.910 157 T HA 0.582 4.931 4.350 -0.001 0.000 0.287 157 T C 0.355 174.883 174.700 -0.285 0.000 1.050 157 T CA -0.532 61.399 62.100 -0.282 0.000 1.011 157 T CB 1.399 70.207 68.868 -0.100 0.000 1.195 157 T HN 0.303 nan 8.240 nan 0.000 0.540 158 W N 0.411 121.714 121.300 0.005 0.000 3.305 158 W HA 0.264 4.923 4.660 -0.001 0.000 0.392 158 W C 0.796 177.376 176.519 0.101 0.000 1.121 158 W CA -0.604 56.783 57.345 0.070 0.000 1.909 158 W CB -0.069 29.414 29.460 0.038 0.000 1.065 158 W HN 0.741 nan 8.180 nan 0.000 0.714 159 D N 1.026 121.550 120.400 0.207 0.000 2.116 159 D HA -0.247 4.393 4.640 -0.001 0.000 0.193 159 D C 2.263 178.626 176.300 0.104 0.000 0.998 159 D CA 1.963 56.043 54.000 0.133 0.000 0.836 159 D CB -0.645 40.190 40.800 0.059 0.000 0.951 159 D HN 0.184 nan 8.370 nan 0.000 0.449 160 A N -0.619 122.241 122.820 0.066 0.000 2.070 160 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 160 A C 1.422 178.861 177.584 -0.242 0.000 1.159 160 A CA 1.043 53.015 52.037 -0.108 0.000 0.656 160 A CB -0.622 18.267 19.000 -0.186 0.000 0.800 160 A HN 0.315 nan 8.150 nan 0.000 0.453 161 Y N -1.153 119.211 120.300 0.106 0.000 2.467 161 Y HA 0.199 4.748 4.550 -0.002 0.000 0.250 161 Y C 1.960 177.889 175.900 0.048 0.000 1.155 161 Y CA 0.251 58.401 58.100 0.084 0.000 1.249 161 Y CB 0.340 38.877 38.460 0.128 0.000 1.146 161 Y HN 0.195 nan 8.280 nan 0.000 0.524 162 K N -0.031 120.465 120.400 0.160 0.000 2.228 162 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 162 K C 1.404 178.036 176.600 0.053 0.000 1.051 162 K CA 0.845 57.193 56.287 0.101 0.000 0.960 162 K CB 0.028 32.590 32.500 0.103 0.000 0.743 162 K HN 0.208 nan 8.250 nan 0.000 0.458 163 N N 0.582 119.304 118.700 0.037 0.000 2.018 163 N HA -0.145 4.594 4.740 -0.001 0.000 0.196 163 N C 0.451 175.967 175.510 0.010 0.000 1.043 163 N CA 1.070 54.126 53.050 0.010 0.000 0.856 163 N CB -0.274 38.201 38.487 -0.020 0.000 1.042 163 N HN -0.048 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.234 121.223 0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.079 42.059 0.033 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502