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 190l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRACAGAITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.793 176.300 -0.844 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.658 32.600 -1.571 0.000 1.302 2 N N 2.651 120.972 118.700 -0.630 0.000 2.774 2 N HA 0.507 5.246 4.740 -0.002 0.000 0.264 2 N C -0.018 175.338 175.510 -0.256 0.000 1.415 2 N CA -0.822 52.048 53.050 -0.299 0.000 0.815 2 N CB 0.421 38.869 38.487 -0.065 0.000 1.514 2 N HN 0.623 nan 8.380 nan 0.000 0.523 3 I N -0.329 120.177 120.570 -0.106 0.000 2.194 3 I HA -0.058 4.111 4.170 -0.002 0.000 0.246 3 I C 1.152 177.096 176.117 -0.288 0.000 1.093 3 I CA 1.475 62.652 61.300 -0.205 0.000 1.355 3 I CB -0.513 37.302 38.000 -0.310 0.000 1.046 3 I HN 0.596 nan 8.210 nan 0.000 0.413 4 F N 0.876 120.737 119.950 -0.150 0.000 2.186 4 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 4 F C 2.477 178.319 175.800 0.069 0.000 1.090 4 F CA 1.679 59.623 58.000 -0.092 0.000 1.307 4 F CB -0.629 38.272 39.000 -0.165 0.000 1.019 4 F HN 0.150 nan 8.300 nan 0.000 0.489 5 E N -0.336 119.925 120.200 0.101 0.000 2.107 5 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 5 E C 2.227 178.792 176.600 -0.058 0.000 0.982 5 E CA 0.934 57.337 56.400 0.005 0.000 0.809 5 E CB -0.238 29.390 29.700 -0.120 0.000 0.756 5 E HN 0.392 nan 8.360 nan 0.000 0.459 6 M N 0.784 120.271 119.600 -0.189 0.000 2.065 6 M HA -0.201 4.279 4.480 -0.002 0.000 0.259 6 M C 2.131 178.398 176.300 -0.056 0.000 1.069 6 M CA 1.605 56.749 55.300 -0.260 0.000 1.110 6 M CB -0.038 32.366 32.600 -0.328 0.000 1.328 6 M HN 0.125 nan 8.290 nan 0.000 0.405 7 L N -0.389 120.810 121.223 -0.039 0.000 2.141 7 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 7 L C 2.595 179.461 176.870 -0.007 0.000 1.094 7 L CA 0.906 55.722 54.840 -0.040 0.000 0.763 7 L CB -0.657 41.277 42.059 -0.209 0.000 0.908 7 L HN 0.317 nan 8.230 nan 0.000 0.437 8 R N 0.964 121.502 120.500 0.063 0.000 2.105 8 R HA -0.150 4.189 4.340 -0.002 0.000 0.239 8 R C 1.938 178.236 176.300 -0.004 0.000 1.135 8 R CA 1.689 57.770 56.100 -0.032 0.000 0.967 8 R CB -0.619 29.724 30.300 0.072 0.000 0.861 8 R HN 0.303 nan 8.270 nan 0.000 0.442 9 I N 0.259 120.863 120.570 0.057 0.000 2.233 9 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 9 I C 1.482 177.658 176.117 0.097 0.000 1.093 9 I CA 1.519 62.875 61.300 0.093 0.000 1.380 9 I CB -0.268 37.843 38.000 0.186 0.000 1.067 9 I HN 0.143 nan 8.210 nan 0.000 0.413 10 D N 0.390 120.875 120.400 0.141 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.002 0.000 0.203 10 D C 2.037 178.392 176.300 0.091 0.000 0.969 10 D CA 1.051 55.131 54.000 0.133 0.000 0.842 10 D CB -0.008 40.906 40.800 0.191 0.000 0.957 10 D HN 0.362 nan 8.370 nan 0.000 0.484 11 E N -0.060 120.176 120.200 0.060 0.000 2.340 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.198 11 E C 1.344 177.955 176.600 0.018 0.000 0.961 11 E CA 0.451 56.896 56.400 0.075 0.000 0.905 11 E CB 0.774 30.533 29.700 0.097 0.000 0.884 11 E HN 0.173 nan 8.360 nan 0.000 0.491 12 G N 1.672 110.454 108.800 -0.031 0.000 2.855 12 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.352 12 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.352 12 G C -0.966 173.881 174.900 -0.088 0.000 1.415 12 G CA -0.140 44.921 45.100 -0.064 0.000 0.871 12 G HN 0.162 nan 8.290 nan 0.000 0.543 13 L N 0.599 121.766 121.223 -0.092 0.000 2.381 13 L HA 0.921 5.260 4.340 -0.002 0.000 0.274 13 L C 0.043 176.864 176.870 -0.081 0.000 0.988 13 L CA -0.763 54.032 54.840 -0.075 0.000 0.824 13 L CB 1.531 43.553 42.059 -0.061 0.000 1.263 13 L HN 0.840 nan 8.230 nan 0.000 0.410 14 R N 6.009 126.487 120.500 -0.036 0.000 2.548 14 R HA 0.416 4.755 4.340 -0.002 0.000 0.280 14 R C -0.593 175.760 176.300 0.088 0.000 1.061 14 R CA -0.684 55.399 56.100 -0.028 0.000 0.915 14 R CB 1.480 31.678 30.300 -0.170 0.000 1.210 14 R HN 0.693 nan 8.270 nan 0.000 0.442 15 L N 1.116 122.378 121.223 0.066 0.000 2.653 15 L HA 0.265 4.604 4.340 -0.002 0.000 0.231 15 L C 0.135 177.062 176.870 0.096 0.000 1.153 15 L CA 0.199 55.085 54.840 0.076 0.000 0.933 15 L CB -0.042 42.042 42.059 0.042 0.000 1.175 15 L HN 0.454 nan 8.230 nan 0.000 0.473 16 K N 0.619 121.102 120.400 0.138 0.000 2.464 16 K HA 0.436 4.756 4.320 -0.002 0.000 0.253 16 K C -0.404 176.345 176.600 0.249 0.000 0.933 16 K CA -0.571 55.804 56.287 0.146 0.000 0.801 16 K CB 1.879 34.441 32.500 0.104 0.000 1.271 16 K HN -0.106 nan 8.250 nan 0.000 0.430 17 I N 5.496 126.179 120.570 0.188 0.000 2.906 17 I HA -0.055 4.114 4.170 -0.002 0.000 0.302 17 I C -0.137 176.152 176.117 0.286 0.000 1.220 17 I CA 0.659 62.072 61.300 0.187 0.000 1.441 17 I CB -0.344 37.716 38.000 0.100 0.000 1.336 17 I HN 0.632 nan 8.210 nan 0.000 0.565 18 Y N 5.072 125.477 120.300 0.175 0.000 2.715 18 Y HA 0.654 5.203 4.550 -0.002 0.000 0.331 18 Y C -1.183 174.789 175.900 0.120 0.000 1.197 18 Y CA -1.588 56.595 58.100 0.138 0.000 1.079 18 Y CB 0.978 39.484 38.460 0.076 0.000 1.298 18 Y HN 0.251 nan 8.280 nan 0.000 0.477 19 K N 1.830 122.287 120.400 0.095 0.000 2.164 19 K HA 0.240 4.559 4.320 -0.002 0.000 0.258 19 K C -0.936 175.671 176.600 0.012 0.000 0.951 19 K CA -0.780 55.426 56.287 -0.134 0.000 0.844 19 K CB 1.583 33.974 32.500 -0.182 0.000 1.099 19 K HN 0.878 nan 8.250 nan 0.000 0.435 20 D N 0.086 120.422 120.400 -0.107 0.000 2.425 20 D HA -0.086 4.554 4.640 -0.002 0.000 0.274 20 D C 1.087 177.371 176.300 -0.027 0.000 1.242 20 D CA -0.148 53.869 54.000 0.027 0.000 1.060 20 D CB -0.121 40.700 40.800 0.036 0.000 1.112 20 D HN 0.507 nan 8.370 nan 0.000 0.561 21 T N -2.720 111.825 114.554 -0.014 0.000 3.113 21 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 21 T C 0.784 175.403 174.700 -0.135 0.000 1.143 21 T CA 0.866 62.938 62.100 -0.047 0.000 1.090 21 T CB -0.333 68.532 68.868 -0.005 0.000 0.922 21 T HN 0.449 nan 8.240 nan 0.000 0.521 22 E N -0.268 119.768 120.200 -0.272 0.000 2.583 22 E HA 0.317 4.666 4.350 -0.002 0.000 0.213 22 E C 1.248 177.434 176.600 -0.691 0.000 0.989 22 E CA 0.160 56.276 56.400 -0.474 0.000 0.991 22 E CB 0.608 29.940 29.700 -0.613 0.000 1.040 22 E HN 0.574 nan 8.360 nan 0.000 0.481 23 G N 1.407 109.920 108.800 -0.478 0.000 2.141 23 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.242 23 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.242 23 G C -0.209 174.454 174.900 -0.395 0.000 0.982 23 G CA 0.078 44.946 45.100 -0.387 0.000 0.662 23 G HN 0.151 nan 8.290 nan 0.000 0.527 24 Y N -0.513 119.640 120.300 -0.245 0.000 2.335 24 Y HA 0.647 5.196 4.550 -0.002 0.000 0.323 24 Y C 0.720 176.408 175.900 -0.354 0.000 1.224 24 Y CA -2.181 55.746 58.100 -0.290 0.000 1.241 24 Y CB 0.351 38.726 38.460 -0.142 0.000 1.235 24 Y HN 0.132 nan 8.280 nan 0.000 0.492 25 Y N 1.029 121.379 120.300 0.083 0.000 2.496 25 Y HA 0.306 4.855 4.550 -0.002 0.000 0.334 25 Y C 0.564 176.368 175.900 -0.161 0.000 1.080 25 Y CA 0.063 58.120 58.100 -0.072 0.000 1.355 25 Y CB 0.180 38.619 38.460 -0.035 0.000 1.193 25 Y HN 0.508 nan 8.280 nan 0.000 0.523 26 T N 4.579 118.999 114.554 -0.223 0.000 2.865 26 T HA 0.741 5.090 4.350 -0.002 0.000 0.294 26 T C -1.208 173.271 174.700 -0.369 0.000 1.119 26 T CA -0.727 61.163 62.100 -0.350 0.000 1.007 26 T CB 2.147 70.681 68.868 -0.556 0.000 1.225 26 T HN 0.529 nan 8.240 nan 0.000 0.515 27 I N -0.823 119.735 120.570 -0.020 0.000 3.149 27 I HA 0.549 4.718 4.170 -0.002 0.000 0.310 27 I C 0.600 176.911 176.117 0.323 0.000 1.343 27 I CA 0.294 61.730 61.300 0.227 0.000 0.955 27 I CB 1.472 39.576 38.000 0.174 0.000 1.309 27 I HN 0.902 nan 8.210 nan 0.000 0.478 28 G N 3.926 112.895 108.800 0.282 0.000 2.591 28 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.298 28 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.298 28 G C -0.091 174.899 174.900 0.150 0.000 1.195 28 G CA 0.529 45.732 45.100 0.171 0.000 0.989 28 G HN 0.766 nan 8.290 nan 0.000 0.551 29 I N 2.563 123.178 120.570 0.076 0.000 2.318 29 I HA 0.492 4.661 4.170 -0.002 0.000 0.285 29 I C 1.364 177.597 176.117 0.192 0.000 1.127 29 I CA 0.822 62.090 61.300 -0.054 0.000 1.243 29 I CB 0.356 37.987 38.000 -0.616 0.000 1.498 29 I HN 1.741 nan 8.210 nan 0.000 0.535 30 G N 2.764 111.739 108.800 0.292 0.000 2.198 30 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.260 30 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.260 30 G C 0.184 175.221 174.900 0.227 0.000 1.025 30 G CA 0.025 45.330 45.100 0.341 0.000 0.769 30 G HN 0.739 nan 8.290 nan 0.000 0.507 31 H N -0.266 118.885 119.070 0.136 0.000 3.004 31 H HA 0.506 5.061 4.556 -0.002 0.000 0.267 31 H C 0.719 176.046 175.328 -0.002 0.000 1.165 31 H CA -0.789 55.289 56.048 0.049 0.000 1.450 31 H CB 0.311 30.123 29.762 0.084 0.000 1.488 31 H HN 0.365 nan 8.280 nan 0.000 0.478 32 L N 5.577 126.539 121.223 -0.435 0.000 2.513 32 L HA 0.039 4.378 4.340 -0.002 0.000 0.272 32 L C -0.091 176.567 176.870 -0.352 0.000 1.187 32 L CA 0.541 55.201 54.840 -0.300 0.000 0.895 32 L CB 0.245 42.160 42.059 -0.240 0.000 1.147 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 3.073 124.214 121.223 -0.136 0.000 2.286 33 L HA 0.257 4.596 4.340 -0.002 0.000 0.203 33 L C 0.739 177.571 176.870 -0.063 0.000 1.068 33 L CA 0.615 55.418 54.840 -0.061 0.000 0.811 33 L CB 0.008 42.088 42.059 0.036 0.000 0.989 33 L HN 0.784 nan 8.230 nan 0.000 0.467 34 T N -2.029 112.499 114.554 -0.043 0.000 2.977 34 T HA 0.171 4.520 4.350 -0.002 0.000 0.345 34 T C -0.016 174.598 174.700 -0.142 0.000 1.562 34 T CA -0.667 61.390 62.100 -0.072 0.000 1.090 34 T CB 1.513 70.379 68.868 -0.003 0.000 1.383 34 T HN -0.089 nan 8.240 nan 0.000 0.484 35 K N 1.113 121.316 120.400 -0.328 0.000 2.044 35 K HA 0.064 4.383 4.320 -0.002 0.000 0.204 35 K C 1.223 177.717 176.600 -0.176 0.000 1.049 35 K CA 0.523 56.397 56.287 -0.688 0.000 0.945 35 K CB -0.368 31.727 32.500 -0.675 0.000 0.724 35 K HN 0.651 nan 8.250 nan 0.000 0.440 36 S N 2.586 118.251 115.700 -0.057 0.000 2.715 36 S HA -0.051 4.418 4.470 -0.002 0.000 0.318 36 S C -1.686 173.039 174.600 0.208 0.000 1.242 36 S CA -0.901 57.336 58.200 0.061 0.000 1.044 36 S CB 0.532 63.752 63.200 0.033 0.000 0.760 36 S HN 0.003 nan 8.310 nan 0.000 0.501 37 P HA 0.024 nan 4.420 nan 0.000 0.234 37 P C 0.275 177.758 177.300 0.304 0.000 1.167 37 P CA 0.407 63.651 63.100 0.238 0.000 0.763 37 P CB -0.123 31.657 31.700 0.133 0.000 0.835 38 S N 0.144 115.953 115.700 0.180 0.000 2.439 38 S HA 0.173 4.642 4.470 -0.002 0.000 0.282 38 S C 1.079 175.593 174.600 -0.143 0.000 1.170 38 S CA -0.731 57.501 58.200 0.054 0.000 1.054 38 S CB 0.009 63.215 63.200 0.010 0.000 0.956 38 S HN -0.116 nan 8.310 nan 0.000 0.490 39 L N 6.161 127.252 121.223 -0.220 0.000 2.131 39 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 39 L C 1.830 178.515 176.870 -0.308 0.000 1.092 39 L CA 1.834 56.383 54.840 -0.484 0.000 0.759 39 L CB -0.474 41.416 42.059 -0.283 0.000 0.903 39 L HN 0.725 nan 8.230 nan 0.000 0.435 40 N N -0.038 118.566 118.700 -0.160 0.000 2.250 40 N HA -0.060 4.680 4.740 -0.002 0.000 0.181 40 N C 1.883 177.329 175.510 -0.106 0.000 1.017 40 N CA 1.171 54.154 53.050 -0.111 0.000 0.866 40 N CB -0.328 38.121 38.487 -0.063 0.000 0.985 40 N HN 0.472 nan 8.380 nan 0.000 0.429 41 A N 1.710 124.471 122.820 -0.099 0.000 1.917 41 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 41 A C 2.459 179.985 177.584 -0.097 0.000 1.182 41 A CA 2.074 54.067 52.037 -0.073 0.000 0.633 41 A CB -0.783 18.191 19.000 -0.043 0.000 0.819 41 A HN 0.347 nan 8.150 nan 0.000 0.448 42 A N -0.617 122.090 122.820 -0.190 0.000 1.873 42 A HA -0.140 4.179 4.320 -0.002 0.000 0.215 42 A C 2.108 179.610 177.584 -0.138 0.000 1.186 42 A CA 1.935 53.848 52.037 -0.206 0.000 0.616 42 A CB -0.439 18.251 19.000 -0.516 0.000 0.823 42 A HN 0.512 nan 8.150 nan 0.000 0.442 43 K N -0.230 120.076 120.400 -0.157 0.000 2.063 43 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 43 K C 2.498 179.066 176.600 -0.052 0.000 1.048 43 K CA 1.530 57.762 56.287 -0.093 0.000 0.928 43 K CB -0.188 32.258 32.500 -0.091 0.000 0.713 43 K HN 0.519 nan 8.250 nan 0.000 0.442 44 S N 0.697 116.366 115.700 -0.052 0.000 2.345 44 S HA -0.166 4.303 4.470 -0.002 0.000 0.220 44 S C 1.789 176.379 174.600 -0.018 0.000 1.031 44 S CA 1.185 59.367 58.200 -0.031 0.000 0.996 44 S CB -0.204 62.978 63.200 -0.031 0.000 0.882 44 S HN 0.188 nan 8.310 nan 0.000 0.445 45 E N 1.019 121.208 120.200 -0.019 0.000 2.097 45 E HA -0.148 4.202 4.350 -0.002 0.000 0.196 45 E C 2.080 178.694 176.600 0.023 0.000 1.000 45 E CA 1.160 57.562 56.400 0.003 0.000 0.804 45 E CB -0.801 28.900 29.700 0.001 0.000 0.740 45 E HN 0.534 nan 8.360 nan 0.000 0.454 46 L N 1.636 122.868 121.223 0.016 0.000 2.046 46 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 46 L C 1.508 178.385 176.870 0.012 0.000 1.077 46 L CA 1.909 56.765 54.840 0.027 0.000 0.747 46 L CB -0.418 41.652 42.059 0.018 0.000 0.896 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.408 119.993 120.400 0.002 0.000 2.144 47 D HA -0.205 4.434 4.640 -0.002 0.000 0.200 47 D C 2.119 178.420 176.300 0.002 0.000 0.978 47 D CA 1.376 55.376 54.000 -0.000 0.000 0.833 47 D CB -0.035 40.762 40.800 -0.005 0.000 0.961 47 D HN 0.449 nan 8.370 nan 0.000 0.470 48 K N 0.682 121.084 120.400 0.004 0.000 2.097 48 K HA -0.010 4.309 4.320 -0.002 0.000 0.205 48 K C 1.879 178.486 176.600 0.011 0.000 1.050 48 K CA 1.244 57.535 56.287 0.007 0.000 0.938 48 K CB 0.015 32.519 32.500 0.007 0.000 0.718 48 K HN 0.006 nan 8.250 nan 0.000 0.442 49 A N 0.876 123.705 122.820 0.017 0.000 1.929 49 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 49 A C 1.954 179.529 177.584 -0.016 0.000 1.176 49 A CA 0.903 52.944 52.037 0.008 0.000 0.628 49 A CB -0.242 18.768 19.000 0.017 0.000 0.816 49 A HN 0.296 nan 8.150 nan 0.000 0.444 50 I N -1.506 119.056 120.570 -0.012 0.000 2.585 50 I HA 0.109 4.278 4.170 -0.002 0.000 0.254 50 I C 1.933 178.047 176.117 -0.006 0.000 1.129 50 I CA 1.517 62.809 61.300 -0.013 0.000 1.455 50 I CB -1.433 36.562 38.000 -0.007 0.000 1.111 50 I HN 0.525 nan 8.210 nan 0.000 0.433 51 G N 2.071 110.869 108.800 -0.003 0.000 2.141 51 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.231 51 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.231 51 G C 0.438 175.338 174.900 -0.001 0.000 0.984 51 G CA 0.374 45.473 45.100 -0.001 0.000 0.660 51 G HN 0.570 nan 8.290 nan 0.000 0.525 52 R N -1.447 119.052 120.500 -0.001 0.000 2.885 52 R HA 0.839 5.178 4.340 -0.002 0.000 0.260 52 R C -0.089 176.211 176.300 -0.001 0.000 1.107 52 R CA -0.442 55.658 56.100 -0.001 0.000 0.978 52 R CB 0.779 31.079 30.300 0.000 0.000 1.227 52 R HN 1.001 nan 8.270 nan 0.000 0.473 53 A N 0.759 123.579 122.820 -0.001 0.000 2.666 53 A HA 0.313 4.632 4.320 -0.002 0.000 0.312 53 A C 0.505 178.089 177.584 0.000 0.000 1.471 53 A CA -0.806 51.230 52.037 -0.002 0.000 1.134 53 A CB -0.618 18.381 19.000 -0.002 0.000 1.129 53 A HN 0.777 nan 8.150 nan 0.000 0.539 54 C N 1.388 120.688 119.300 0.001 0.000 2.475 54 C HA 0.304 4.763 4.460 -0.002 0.000 0.279 54 C C 2.005 176.998 174.990 0.005 0.000 1.322 54 C CA 0.887 59.908 59.018 0.004 0.000 1.734 54 C CB -1.099 26.646 27.740 0.008 0.000 2.005 54 C HN 1.660 nan 8.230 nan 0.000 0.495 55 A N -0.633 122.187 122.820 -0.000 0.000 2.930 55 A HA 0.155 4.474 4.320 -0.002 0.000 0.273 55 A C 1.309 178.896 177.584 0.005 0.000 1.435 55 A CA 1.170 53.207 52.037 -0.000 0.000 0.780 55 A CB -1.922 17.079 19.000 0.003 0.000 1.034 55 A HN 2.079 nan 8.150 nan 0.000 0.562 56 G N -2.979 105.823 108.800 0.003 0.000 2.203 56 G HA2 0.284 4.243 3.960 -0.002 0.000 0.263 56 G HA3 0.284 4.243 3.960 -0.002 0.000 0.263 56 G C 0.648 175.568 174.900 0.035 0.000 1.012 56 G CA 1.428 46.535 45.100 0.012 0.000 0.749 56 G HN 2.796 nan 8.290 nan 0.000 0.512 57 A N -0.753 122.086 122.820 0.032 0.000 2.515 57 A HA 0.938 5.257 4.320 -0.002 0.000 0.298 57 A C -0.274 177.330 177.584 0.034 0.000 1.059 57 A CA -0.264 51.797 52.037 0.040 0.000 0.698 57 A CB 1.588 20.608 19.000 0.034 0.000 1.289 57 A HN 1.742 nan 8.150 nan 0.000 0.404 58 I N -1.313 119.280 120.570 0.040 0.000 3.074 58 I HA 0.847 5.016 4.170 -0.002 0.000 0.310 58 I C 0.129 176.264 176.117 0.029 0.000 1.153 58 I CA -0.686 60.632 61.300 0.031 0.000 0.993 58 I CB 2.159 40.179 38.000 0.033 0.000 1.237 58 I HN 0.701 nan 8.210 nan 0.000 0.443 59 T N -0.788 113.779 114.554 0.022 0.000 2.816 59 T HA 0.289 4.638 4.350 -0.002 0.000 0.282 59 T C 0.819 175.533 174.700 0.024 0.000 0.993 59 T CA -0.331 61.781 62.100 0.020 0.000 0.994 59 T CB 1.454 70.330 68.868 0.014 0.000 1.025 59 T HN 0.876 nan 8.240 nan 0.000 0.529 60 K N 0.125 120.536 120.400 0.020 0.000 2.032 60 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 60 K C 1.686 178.304 176.600 0.030 0.000 1.048 60 K CA 2.113 58.413 56.287 0.022 0.000 0.927 60 K CB -0.435 32.074 32.500 0.015 0.000 0.712 60 K HN 0.667 nan 8.250 nan 0.000 0.441 61 D N 0.376 120.789 120.400 0.022 0.000 2.097 61 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 61 D C 1.727 178.044 176.300 0.029 0.000 0.989 61 D CA 1.330 55.343 54.000 0.022 0.000 0.827 61 D CB 0.078 40.885 40.800 0.012 0.000 0.966 61 D HN 0.309 nan 8.370 nan 0.000 0.456 62 E N 0.210 120.425 120.200 0.024 0.000 2.051 62 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 62 E C 2.122 178.741 176.600 0.032 0.000 0.991 62 E CA 1.027 57.439 56.400 0.019 0.000 0.799 62 E CB -0.132 29.575 29.700 0.012 0.000 0.748 62 E HN 0.236 nan 8.360 nan 0.000 0.449 63 A N 1.504 124.351 122.820 0.045 0.000 1.908 63 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 63 A C 1.937 179.595 177.584 0.123 0.000 1.181 63 A CA 1.714 53.791 52.037 0.067 0.000 0.627 63 A CB -0.470 18.563 19.000 0.055 0.000 0.818 63 A HN 0.188 nan 8.150 nan 0.000 0.445 64 E N -0.780 119.496 120.200 0.127 0.000 2.152 64 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 64 E C 2.027 178.738 176.600 0.185 0.000 0.983 64 E CA 1.144 57.670 56.400 0.210 0.000 0.818 64 E CB -0.081 29.695 29.700 0.126 0.000 0.758 64 E HN 0.671 nan 8.360 nan 0.000 0.467 65 K N 1.180 121.640 120.400 0.101 0.000 2.026 65 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 65 K C 2.027 178.683 176.600 0.093 0.000 1.048 65 K CA 0.965 57.293 56.287 0.069 0.000 0.929 65 K CB -0.022 32.495 32.500 0.029 0.000 0.713 65 K HN 0.047 nan 8.250 nan 0.000 0.439 66 L N -0.008 121.261 121.223 0.077 0.000 2.046 66 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 66 L C 2.399 179.421 176.870 0.252 0.000 1.077 66 L CA 0.828 55.689 54.840 0.036 0.000 0.747 66 L CB -0.533 41.428 42.059 -0.164 0.000 0.896 66 L HN 0.220 nan 8.230 nan 0.000 0.432 67 F N 1.694 121.738 119.950 0.157 0.000 2.134 67 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 67 F C 2.378 178.383 175.800 0.342 0.000 1.097 67 F CA 1.409 59.585 58.000 0.293 0.000 1.264 67 F CB -0.575 38.586 39.000 0.267 0.000 1.001 67 F HN 0.118 nan 8.300 nan 0.000 0.479 68 N N 0.517 119.378 118.700 0.268 0.000 2.120 68 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 68 N C 1.860 177.467 175.510 0.163 0.000 1.024 68 N CA 1.485 54.639 53.050 0.172 0.000 0.852 68 N CB -0.544 37.980 38.487 0.063 0.000 1.003 68 N HN 0.502 nan 8.380 nan 0.000 0.424 69 Q N 0.311 120.203 119.800 0.153 0.000 2.050 69 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 69 Q C 1.084 177.174 176.000 0.151 0.000 0.980 69 Q CA 1.258 57.135 55.803 0.123 0.000 0.840 69 Q CB -0.061 28.731 28.738 0.091 0.000 0.898 69 Q HN 0.365 nan 8.270 nan 0.000 0.424 70 D N -0.064 120.479 120.400 0.238 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 70 D C 1.976 178.449 176.300 0.288 0.000 0.978 70 D CA 0.831 54.982 54.000 0.252 0.000 0.833 70 D CB -0.080 40.909 40.800 0.315 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 0.980 121.055 119.914 0.268 0.000 2.453 71 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 71 V C 2.082 178.194 176.094 0.031 0.000 1.048 71 V CA 1.652 63.995 62.300 0.071 0.000 1.049 71 V CB -0.386 31.202 31.823 -0.391 0.000 0.672 71 V HN 0.074 nan 8.190 nan 0.000 0.457 72 D N 0.393 120.830 120.400 0.060 0.000 2.117 72 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 72 D C 2.131 178.445 176.300 0.024 0.000 0.987 72 D CA 1.473 55.497 54.000 0.040 0.000 0.829 72 D CB -0.120 40.714 40.800 0.057 0.000 0.961 72 D HN 0.360 nan 8.370 nan 0.000 0.460 73 A N 0.414 123.260 122.820 0.043 0.000 1.933 73 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 73 A C 2.349 179.939 177.584 0.009 0.000 1.175 73 A CA 2.145 54.197 52.037 0.025 0.000 0.628 73 A CB -1.043 17.977 19.000 0.034 0.000 0.814 73 A HN 0.326 nan 8.150 nan 0.000 0.444 74 A N -0.469 122.372 122.820 0.035 0.000 1.858 74 A HA -0.027 4.292 4.320 -0.002 0.000 0.216 74 A C 2.248 179.808 177.584 -0.040 0.000 1.190 74 A CA 1.902 53.954 52.037 0.026 0.000 0.617 74 A CB -1.093 17.976 19.000 0.115 0.000 0.827 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N 0.115 119.993 119.914 -0.061 0.000 2.255 75 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 75 V C 2.667 178.672 176.094 -0.148 0.000 1.051 75 V CA 2.386 64.602 62.300 -0.140 0.000 1.018 75 V CB -0.893 30.870 31.823 -0.099 0.000 0.641 75 V HN 0.525 nan 8.190 nan 0.000 0.445 76 R N 0.089 120.541 120.500 -0.081 0.000 2.096 76 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 76 R C 2.493 178.750 176.300 -0.072 0.000 1.127 76 R CA 1.409 57.468 56.100 -0.069 0.000 0.968 76 R CB -0.873 29.406 30.300 -0.035 0.000 0.861 76 R HN 0.608 nan 8.270 nan 0.000 0.440 77 G N 1.335 110.099 108.800 -0.060 0.000 2.446 77 G HA2 -0.249 3.711 3.960 -0.002 0.000 0.217 77 G HA3 -0.249 3.711 3.960 -0.002 0.000 0.217 77 G C 1.447 176.304 174.900 -0.072 0.000 1.168 77 G CA 0.693 45.762 45.100 -0.051 0.000 0.771 77 G HN 0.168 nan 8.290 nan 0.000 0.551 78 I N 0.371 120.872 120.570 -0.115 0.000 2.226 78 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 78 I C 2.614 178.636 176.117 -0.160 0.000 1.100 78 I CA 0.743 61.952 61.300 -0.152 0.000 1.374 78 I CB -0.142 37.688 38.000 -0.283 0.000 1.057 78 I HN 0.114 nan 8.210 nan 0.000 0.413 79 L N -0.107 121.000 121.223 -0.195 0.000 2.275 79 L HA -0.139 4.200 4.340 -0.002 0.000 0.215 79 L C 2.474 179.304 176.870 -0.067 0.000 1.119 79 L CA 0.987 55.743 54.840 -0.141 0.000 0.790 79 L CB -0.415 41.559 42.059 -0.142 0.000 0.919 79 L HN 0.189 nan 8.230 nan 0.000 0.443 80 R N -0.699 119.767 120.500 -0.057 0.000 2.254 80 R HA 0.049 4.388 4.340 -0.002 0.000 0.195 80 R C 0.739 177.026 176.300 -0.022 0.000 0.957 80 R CA -0.129 55.951 56.100 -0.032 0.000 1.024 80 R CB 0.180 30.462 30.300 -0.030 0.000 0.952 80 R HN 0.217 nan 8.270 nan 0.000 0.484 81 N N 0.621 119.306 118.700 -0.025 0.000 2.444 81 N HA 0.052 4.791 4.740 -0.002 0.000 0.271 81 N C 0.439 175.948 175.510 -0.001 0.000 1.069 81 N CA 0.150 53.193 53.050 -0.012 0.000 0.965 81 N CB 1.761 40.241 38.487 -0.013 0.000 1.092 81 N HN 0.033 nan 8.380 nan 0.000 0.476 82 A N 4.315 127.137 122.820 0.003 0.000 2.024 82 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 82 A C 1.869 179.461 177.584 0.014 0.000 1.164 82 A CA 1.468 53.509 52.037 0.008 0.000 0.643 82 A CB 0.003 19.007 19.000 0.006 0.000 0.806 82 A HN 0.737 nan 8.150 nan 0.000 0.451 83 K N -0.770 119.639 120.400 0.015 0.000 2.242 83 K HA 0.289 4.609 4.320 -0.002 0.000 0.200 83 K C 1.641 178.260 176.600 0.031 0.000 1.050 83 K CA 0.511 56.810 56.287 0.021 0.000 0.981 83 K CB -0.098 32.415 32.500 0.021 0.000 0.795 83 K HN 0.454 nan 8.250 nan 0.000 0.477 84 L N 0.563 121.803 121.223 0.029 0.000 2.162 84 L HA 0.022 4.361 4.340 -0.002 0.000 0.205 84 L C 2.354 179.271 176.870 0.078 0.000 1.086 84 L CA 0.860 55.728 54.840 0.048 0.000 0.778 84 L CB -0.361 41.715 42.059 0.028 0.000 0.928 84 L HN 0.075 nan 8.230 nan 0.000 0.446 85 K N 0.713 121.143 120.400 0.050 0.000 2.059 85 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 85 K C -0.538 176.133 176.600 0.119 0.000 1.050 85 K CA 1.885 58.214 56.287 0.071 0.000 0.927 85 K CB -0.780 31.738 32.500 0.030 0.000 0.714 85 K HN 0.186 nan 8.250 nan 0.000 0.447 86 P HA -0.102 nan 4.420 nan 0.000 0.217 86 P C 1.448 178.800 177.300 0.087 0.000 1.151 86 P CA 0.931 64.074 63.100 0.073 0.000 0.828 86 P CB 0.026 31.752 31.700 0.044 0.000 0.788 87 V N -1.039 118.934 119.914 0.098 0.000 2.270 87 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 87 V C 2.444 178.619 176.094 0.135 0.000 1.043 87 V CA 1.689 64.049 62.300 0.100 0.000 1.014 87 V CB -1.534 30.344 31.823 0.091 0.000 0.645 87 V HN -0.016 nan 8.190 nan 0.000 0.447 88 Y N 1.495 121.824 120.300 0.048 0.000 2.114 88 Y HA -0.298 4.250 4.550 -0.003 0.000 0.282 88 Y C 2.458 178.385 175.900 0.046 0.000 1.165 88 Y CA 2.200 60.330 58.100 0.051 0.000 1.148 88 Y CB -0.345 38.136 38.460 0.035 0.000 0.972 88 Y HN 0.315 nan 8.280 nan 0.000 0.504 89 D N -0.802 119.718 120.400 0.200 0.000 2.149 89 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 89 D C 2.391 178.708 176.300 0.029 0.000 0.990 89 D CA 1.698 55.763 54.000 0.108 0.000 0.839 89 D CB -0.542 40.323 40.800 0.109 0.000 0.948 89 D HN 0.492 nan 8.370 nan 0.000 0.460 90 S N -0.535 115.187 115.700 0.037 0.000 2.481 90 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 90 S C 1.051 175.672 174.600 0.036 0.000 0.996 90 S CA 0.039 58.260 58.200 0.035 0.000 0.942 90 S CB -0.190 63.037 63.200 0.044 0.000 0.768 90 S HN 0.099 nan 8.310 nan 0.000 0.520 91 L N 2.074 123.285 121.223 -0.020 0.000 2.416 91 L HA 0.462 4.801 4.340 -0.002 0.000 0.262 91 L C 0.200 177.016 176.870 -0.089 0.000 1.093 91 L CA -1.038 53.792 54.840 -0.016 0.000 0.801 91 L CB 0.630 42.650 42.059 -0.066 0.000 1.191 91 L HN 0.296 nan 8.230 nan 0.000 0.459 92 D N -0.031 120.322 120.400 -0.078 0.000 2.377 92 D HA 0.276 4.915 4.640 -0.002 0.000 0.245 92 D C 0.844 177.038 176.300 -0.177 0.000 1.196 92 D CA -0.087 53.847 54.000 -0.110 0.000 0.962 92 D CB 1.023 41.759 40.800 -0.107 0.000 1.127 92 D HN 0.549 nan 8.370 nan 0.000 0.471 93 A N 0.566 123.297 122.820 -0.147 0.000 1.908 93 A HA -0.142 4.178 4.320 -0.002 0.000 0.218 93 A C 2.141 179.595 177.584 -0.216 0.000 1.181 93 A CA 1.519 53.468 52.037 -0.146 0.000 0.627 93 A CB -1.032 17.934 19.000 -0.057 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.445 94 V N 0.111 119.837 119.914 -0.314 0.000 2.270 94 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 94 V C 2.587 178.330 176.094 -0.585 0.000 1.043 94 V CA 2.166 64.115 62.300 -0.585 0.000 1.014 94 V CB -0.809 30.553 31.823 -0.769 0.000 0.645 94 V HN 0.535 nan 8.190 nan 0.000 0.447 95 R N -0.269 119.960 120.500 -0.453 0.000 2.152 95 R HA -0.125 4.214 4.340 -0.002 0.000 0.232 95 R C 2.451 178.584 176.300 -0.278 0.000 1.117 95 R CA 1.137 57.008 56.100 -0.381 0.000 0.981 95 R CB -0.354 29.804 30.300 -0.238 0.000 0.870 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N -0.056 120.276 120.500 -0.281 0.000 2.092 96 R HA -0.079 4.260 4.340 -0.002 0.000 0.231 96 R C 2.379 178.619 176.300 -0.101 0.000 1.119 96 R CA 1.311 57.244 56.100 -0.278 0.000 0.970 96 R CB -0.315 29.662 30.300 -0.539 0.000 0.864 96 R HN 0.226 nan 8.270 nan 0.000 0.440 97 C N -0.034 119.164 119.300 -0.170 0.000 2.413 97 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 97 C C 2.869 177.748 174.990 -0.185 0.000 1.265 97 C CA 0.843 59.795 59.018 -0.109 0.000 1.752 97 C CB -0.928 26.769 27.740 -0.072 0.000 1.998 97 C HN 0.596 nan 8.230 nan 0.000 0.489 98 A N -0.025 122.552 122.820 -0.404 0.000 1.933 98 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 98 A C 2.029 179.414 177.584 -0.332 0.000 1.175 98 A CA 1.632 53.316 52.037 -0.588 0.000 0.628 98 A CB -0.558 17.610 19.000 -1.385 0.000 0.814 98 A HN 0.532 nan 8.150 nan 0.000 0.444 99 L N -0.263 120.914 121.223 -0.077 0.000 2.141 99 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 99 L C 2.106 179.049 176.870 0.122 0.000 1.094 99 L CA 1.515 56.486 54.840 0.220 0.000 0.763 99 L CB -0.324 41.943 42.059 0.347 0.000 0.908 99 L HN 0.414 nan 8.230 nan 0.000 0.437 100 I N -0.313 120.315 120.570 0.097 0.000 2.315 100 I HA -0.260 3.910 4.170 -0.002 0.000 0.248 100 I C 2.360 178.514 176.117 0.062 0.000 1.117 100 I CA 1.103 62.445 61.300 0.070 0.000 1.404 100 I CB -0.635 37.389 38.000 0.039 0.000 1.071 100 I HN 0.425 nan 8.210 nan 0.000 0.419 101 N N 1.534 120.245 118.700 0.019 0.000 2.043 101 N HA -0.215 4.525 4.740 -0.002 0.000 0.193 101 N C 1.974 177.560 175.510 0.126 0.000 1.037 101 N CA 1.893 54.974 53.050 0.052 0.000 0.851 101 N CB -0.142 38.366 38.487 0.035 0.000 1.027 101 N HN 0.264 nan 8.380 nan 0.000 0.422 102 M N 0.067 119.698 119.600 0.051 0.000 2.108 102 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 102 M C 2.225 178.506 176.300 -0.030 0.000 1.066 102 M CA 1.203 56.461 55.300 -0.070 0.000 1.107 102 M CB -0.181 32.274 32.600 -0.242 0.000 1.356 102 M HN -0.023 nan 8.290 nan 0.000 0.406 103 V N -0.272 119.657 119.914 0.024 0.000 2.427 103 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 103 V C 2.063 178.220 176.094 0.104 0.000 1.051 103 V CA 1.756 64.077 62.300 0.035 0.000 1.048 103 V CB -0.776 31.064 31.823 0.028 0.000 0.666 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 F N 0.729 120.684 119.950 0.009 0.000 2.095 104 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 104 F C 2.605 178.442 175.800 0.061 0.000 1.104 104 F CA 2.459 60.486 58.000 0.045 0.000 1.232 104 F CB -0.158 38.885 39.000 0.072 0.000 0.987 104 F HN 0.141 nan 8.300 nan 0.000 0.475 105 Q N 0.137 120.130 119.800 0.322 0.000 2.049 105 Q HA -0.182 4.157 4.340 -0.002 0.000 0.198 105 Q C 2.024 178.088 176.000 0.105 0.000 0.971 105 Q CA 1.965 57.910 55.803 0.236 0.000 0.833 105 Q CB -0.140 28.777 28.738 0.300 0.000 0.896 105 Q HN 0.628 nan 8.270 nan 0.000 0.434 106 M N -2.108 117.521 119.600 0.048 0.000 2.333 106 M HA 0.379 4.858 4.480 -0.002 0.000 0.257 106 M C 0.388 176.694 176.300 0.009 0.000 1.078 106 M CA 0.645 55.963 55.300 0.030 0.000 1.005 106 M CB 1.202 33.806 32.600 0.006 0.000 1.444 106 M HN 0.124 nan 8.290 nan 0.000 0.496 107 G N 2.327 111.121 108.800 -0.010 0.000 2.722 107 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.686 107 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.686 107 G C -0.090 174.804 174.900 -0.011 0.000 1.282 107 G CA 0.126 45.215 45.100 -0.017 0.000 0.817 107 G HN 0.641 nan 8.290 nan 0.000 0.605 108 E N -0.147 120.046 120.200 -0.012 0.000 2.130 108 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 108 E C 2.512 179.116 176.600 0.006 0.000 0.998 108 E CA 2.374 58.769 56.400 -0.008 0.000 0.806 108 E CB -0.129 29.564 29.700 -0.012 0.000 0.738 108 E HN 0.682 nan 8.360 nan 0.000 0.459 109 T N -0.510 114.050 114.554 0.009 0.000 2.737 109 T HA -0.076 4.273 4.350 -0.002 0.000 0.265 109 T C 1.802 176.530 174.700 0.048 0.000 1.038 109 T CA 1.000 63.113 62.100 0.022 0.000 1.144 109 T CB -0.736 68.141 68.868 0.014 0.000 0.866 109 T HN 0.384 nan 8.240 nan 0.000 0.434 110 G N 1.572 110.404 108.800 0.053 0.000 2.459 110 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 110 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 110 G C 1.711 176.714 174.900 0.171 0.000 1.183 110 G CA 1.117 46.281 45.100 0.106 0.000 0.776 110 G HN 0.436 nan 8.290 nan 0.000 0.552 111 V N 1.716 121.659 119.914 0.048 0.000 2.343 111 V HA -0.143 3.977 4.120 -0.002 0.000 0.247 111 V C 3.321 179.472 176.094 0.095 0.000 1.051 111 V CA 1.943 64.233 62.300 -0.018 0.000 1.036 111 V CB -0.992 30.759 31.823 -0.120 0.000 0.654 111 V HN 0.485 nan 8.190 nan 0.000 0.451 112 A N 0.540 123.403 122.820 0.071 0.000 2.131 112 A HA -0.072 4.247 4.320 -0.002 0.000 0.220 112 A C 2.203 179.841 177.584 0.090 0.000 1.158 112 A CA 1.635 53.712 52.037 0.066 0.000 0.665 112 A CB -0.844 18.177 19.000 0.036 0.000 0.795 112 A HN 0.581 nan 8.150 nan 0.000 0.460 113 G N -2.305 106.573 108.800 0.130 0.000 2.920 113 G HA2 0.189 4.149 3.960 -0.002 0.000 0.208 113 G HA3 0.189 4.149 3.960 -0.002 0.000 0.208 113 G C 0.330 175.264 174.900 0.057 0.000 1.159 113 G CA -0.110 45.035 45.100 0.075 0.000 0.784 113 G HN 0.372 nan 8.290 nan 0.000 0.535 114 F N 2.036 121.963 119.950 -0.037 0.000 2.913 114 F HA 0.226 4.751 4.527 -0.003 0.000 0.306 114 F C 2.038 177.814 175.800 -0.041 0.000 1.205 114 F CA -0.314 57.661 58.000 -0.042 0.000 1.359 114 F CB -0.343 38.612 39.000 -0.076 0.000 1.260 114 F HN -0.064 nan 8.300 nan 0.000 0.545 115 T N -0.262 114.336 114.554 0.073 0.000 2.620 115 T HA -0.283 4.066 4.350 -0.002 0.000 0.267 115 T C 2.028 176.742 174.700 0.024 0.000 1.044 115 T CA 2.027 64.148 62.100 0.036 0.000 1.161 115 T CB -0.093 68.779 68.868 0.007 0.000 0.862 115 T HN 0.359 nan 8.240 nan 0.000 0.438 116 N N 0.681 119.389 118.700 0.014 0.000 2.142 116 N HA -0.002 4.738 4.740 -0.002 0.000 0.186 116 N C 2.257 177.773 175.510 0.010 0.000 1.023 116 N CA 0.919 53.971 53.050 0.003 0.000 0.852 116 N CB -0.677 37.805 38.487 -0.009 0.000 0.998 116 N HN 0.232 nan 8.380 nan 0.000 0.424 117 S N 1.287 117.015 115.700 0.048 0.000 2.370 117 S HA 0.014 4.484 4.470 -0.002 0.000 0.226 117 S C 2.118 176.701 174.600 -0.029 0.000 1.033 117 S CA 0.677 58.900 58.200 0.037 0.000 1.011 117 S CB -0.250 63.037 63.200 0.145 0.000 0.852 117 S HN 0.224 nan 8.310 nan 0.000 0.457 118 L N 0.844 122.065 121.223 -0.004 0.000 2.042 118 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 118 L C 2.740 179.592 176.870 -0.030 0.000 1.076 118 L CA 1.460 56.285 54.840 -0.026 0.000 0.749 118 L CB -0.482 41.584 42.059 0.011 0.000 0.893 118 L HN 0.279 nan 8.230 nan 0.000 0.432 119 R N 0.331 120.817 120.500 -0.024 0.000 2.075 119 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 119 R C 2.286 178.548 176.300 -0.063 0.000 1.126 119 R CA 1.490 57.569 56.100 -0.035 0.000 0.963 119 R CB -0.137 30.146 30.300 -0.028 0.000 0.858 119 R HN 0.286 nan 8.270 nan 0.000 0.435 120 M N 0.411 119.971 119.600 -0.067 0.000 2.229 120 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 120 M C 2.142 178.352 176.300 -0.150 0.000 1.063 120 M CA 1.295 56.533 55.300 -0.103 0.000 1.114 120 M CB -0.055 32.499 32.600 -0.077 0.000 1.387 120 M HN 0.168 nan 8.290 nan 0.000 0.420 121 L N -0.411 120.751 121.223 -0.103 0.000 2.093 121 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 121 L C 2.624 179.442 176.870 -0.087 0.000 1.085 121 L CA 1.334 56.144 54.840 -0.049 0.000 0.755 121 L CB -0.617 41.415 42.059 -0.046 0.000 0.904 121 L HN 0.398 nan 8.230 nan 0.000 0.435 122 Q N -0.039 119.718 119.800 -0.072 0.000 2.124 122 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 122 Q C 1.837 177.759 176.000 -0.129 0.000 0.977 122 Q CA 1.459 57.225 55.803 -0.061 0.000 0.850 122 Q CB 0.095 28.812 28.738 -0.036 0.000 0.901 122 Q HN 0.579 nan 8.270 nan 0.000 0.429 123 Q N -0.122 119.568 119.800 -0.184 0.000 2.415 123 Q HA 0.028 4.367 4.340 -0.002 0.000 0.206 123 Q C -0.403 175.362 176.000 -0.392 0.000 0.946 123 Q CA 0.144 55.814 55.803 -0.223 0.000 0.951 123 Q CB 0.341 28.974 28.738 -0.175 0.000 1.026 123 Q HN 0.146 nan 8.270 nan 0.000 0.510 124 K N 0.413 120.423 120.400 -0.649 0.000 3.129 124 K HA -0.204 4.115 4.320 -0.002 0.000 0.273 124 K C -0.793 174.947 176.600 -1.433 0.000 1.123 124 K CA 0.574 56.037 56.287 -1.372 0.000 0.800 124 K CB -1.221 30.800 32.500 -0.799 0.000 1.238 124 K HN 0.296 nan 8.250 nan 0.000 0.492 125 R N 0.173 120.164 120.500 -0.848 0.000 3.171 125 R HA 0.114 4.454 4.340 -0.002 0.000 0.241 125 R C 0.697 176.847 176.300 -0.250 0.000 1.421 125 R CA -0.397 55.421 56.100 -0.471 0.000 1.444 125 R CB -0.203 29.948 30.300 -0.248 0.000 1.247 125 R HN 0.264 nan 8.270 nan 0.000 0.636 126 W N 0.976 122.273 121.300 -0.004 0.000 2.315 126 W HA -0.217 4.443 4.660 -0.000 0.000 0.323 126 W C 1.149 177.678 176.519 0.015 0.000 1.233 126 W CA 0.735 58.087 57.345 0.011 0.000 1.267 126 W CB -0.106 29.369 29.460 0.025 0.000 1.160 126 W HN 0.392 nan 8.180 nan 0.000 0.474 127 D N 0.093 120.632 120.400 0.231 0.000 2.117 127 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 127 D C 1.771 178.122 176.300 0.084 0.000 0.987 127 D CA 1.688 55.770 54.000 0.136 0.000 0.829 127 D CB -0.437 40.421 40.800 0.097 0.000 0.961 127 D HN 0.249 nan 8.370 nan 0.000 0.460 128 E N 0.212 120.441 120.200 0.047 0.000 2.106 128 E HA -0.055 4.294 4.350 -0.002 0.000 0.192 128 E C 2.068 178.685 176.600 0.029 0.000 0.984 128 E CA 0.976 57.387 56.400 0.019 0.000 0.806 128 E CB -0.077 29.613 29.700 -0.017 0.000 0.750 128 E HN 0.235 nan 8.360 nan 0.000 0.458 129 A N 1.358 124.204 122.820 0.043 0.000 1.933 129 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 129 A C 2.394 180.020 177.584 0.070 0.000 1.175 129 A CA 1.584 53.643 52.037 0.036 0.000 0.628 129 A CB -0.738 18.281 19.000 0.032 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.610 122.277 122.820 0.112 0.000 1.940 130 A HA -0.057 4.263 4.320 -0.002 0.000 0.219 130 A C 2.253 179.879 177.584 0.069 0.000 1.176 130 A CA 1.939 54.052 52.037 0.126 0.000 0.631 130 A CB -0.891 18.192 19.000 0.138 0.000 0.814 130 A HN 0.384 nan 8.150 nan 0.000 0.446 131 V N 0.851 120.789 119.914 0.040 0.000 2.307 131 V HA -0.235 3.885 4.120 -0.002 0.000 0.245 131 V C 2.513 178.604 176.094 -0.006 0.000 1.045 131 V CA 2.073 64.371 62.300 -0.003 0.000 1.024 131 V CB -0.826 30.996 31.823 -0.002 0.000 0.651 131 V HN 0.768 nan 8.190 nan 0.000 0.449 132 N N 0.244 118.959 118.700 0.026 0.000 2.084 132 N HA -0.153 4.586 4.740 -0.002 0.000 0.190 132 N C 1.941 177.514 175.510 0.105 0.000 1.030 132 N CA 1.526 54.601 53.050 0.040 0.000 0.849 132 N CB -0.114 38.396 38.487 0.039 0.000 1.012 132 N HN 0.414 nan 8.380 nan 0.000 0.423 133 L N 0.953 122.279 121.223 0.172 0.000 2.129 133 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 133 L C 2.485 179.578 176.870 0.371 0.000 1.087 133 L CA 1.321 56.389 54.840 0.380 0.000 0.757 133 L CB -0.405 41.899 42.059 0.409 0.000 0.896 133 L HN 0.207 nan 8.230 nan 0.000 0.434 134 A N -0.706 122.135 122.820 0.035 0.000 2.172 134 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 134 A C 1.254 178.677 177.584 -0.268 0.000 1.154 134 A CA 0.780 52.570 52.037 -0.412 0.000 0.701 134 A CB -0.256 18.290 19.000 -0.756 0.000 0.789 134 A HN 0.268 nan 8.150 nan 0.000 0.465 135 K N 1.714 122.088 120.400 -0.043 0.000 2.363 135 K HA 0.275 4.594 4.320 -0.002 0.000 0.240 135 K C -0.721 175.914 176.600 0.058 0.000 1.169 135 K CA 0.158 56.442 56.287 -0.004 0.000 1.131 135 K CB 0.025 32.515 32.500 -0.015 0.000 1.771 135 K HN 0.492 nan 8.250 nan 0.000 0.380 136 S N -1.030 114.761 115.700 0.151 0.000 2.565 136 S HA 0.285 4.754 4.470 -0.002 0.000 0.269 136 S C 0.521 175.278 174.600 0.261 0.000 1.153 136 S CA -1.136 57.182 58.200 0.196 0.000 0.835 136 S CB 2.047 65.500 63.200 0.421 0.000 1.122 136 S HN 0.480 nan 8.310 nan 0.000 0.462 137 R N -0.147 120.480 120.500 0.212 0.000 2.091 137 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 137 R C 1.916 178.393 176.300 0.295 0.000 1.136 137 R CA 2.139 58.362 56.100 0.205 0.000 0.959 137 R CB -0.494 29.902 30.300 0.160 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.437 138 W N 0.642 122.075 121.300 0.221 0.000 2.302 138 W HA -0.330 4.330 4.660 -0.000 0.000 0.320 138 W C 1.882 178.540 176.519 0.231 0.000 1.241 138 W CA 2.043 59.538 57.345 0.250 0.000 1.264 138 W CB -0.976 28.719 29.460 0.391 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.627 121.916 120.300 -0.019 0.000 2.200 139 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 139 Y C 2.144 177.940 175.900 -0.175 0.000 1.137 139 Y CA 2.697 60.599 58.100 -0.329 0.000 1.163 139 Y CB -0.980 37.410 38.460 -0.116 0.000 0.988 139 Y HN 0.041 nan 8.280 nan 0.000 0.518 140 N N -0.536 118.216 118.700 0.087 0.000 2.244 140 N HA -0.172 4.567 4.740 -0.002 0.000 0.183 140 N C 1.652 177.112 175.510 -0.082 0.000 1.016 140 N CA 1.321 54.373 53.050 0.004 0.000 0.866 140 N CB -0.059 38.489 38.487 0.103 0.000 0.980 140 N HN 0.375 nan 8.380 nan 0.000 0.430 141 Q N -0.420 119.350 119.800 -0.049 0.000 2.123 141 Q HA 0.044 4.383 4.340 -0.002 0.000 0.196 141 Q C 0.480 176.411 176.000 -0.115 0.000 0.958 141 Q CA 1.087 56.859 55.803 -0.052 0.000 0.841 141 Q CB -0.056 28.694 28.738 0.020 0.000 0.915 141 Q HN 0.424 nan 8.270 nan 0.000 0.455 142 T N -1.511 112.927 114.554 -0.193 0.000 3.327 142 T HA 0.309 4.658 4.350 -0.002 0.000 0.373 142 T C -2.343 172.108 174.700 -0.415 0.000 1.589 142 T CA -1.658 60.305 62.100 -0.228 0.000 1.497 142 T CB 1.429 70.222 68.868 -0.125 0.000 1.032 142 T HN -0.110 nan 8.240 nan 0.000 0.640 143 P HA -0.056 nan 4.420 nan 0.000 0.216 143 P C 1.217 178.229 177.300 -0.479 0.000 1.153 143 P CA 0.998 63.675 63.100 -0.705 0.000 0.848 143 P CB 0.230 31.542 31.700 -0.646 0.000 0.787 144 N N -0.481 118.043 118.700 -0.293 0.000 2.188 144 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 144 N C 1.974 177.378 175.510 -0.178 0.000 1.018 144 N CA 0.788 53.717 53.050 -0.202 0.000 0.858 144 N CB -0.688 37.711 38.487 -0.147 0.000 0.989 144 N HN 0.102 nan 8.380 nan 0.000 0.426 145 R N 0.802 121.204 120.500 -0.163 0.000 2.062 145 R HA 0.045 4.384 4.340 -0.002 0.000 0.229 145 R C 1.883 178.125 176.300 -0.096 0.000 1.128 145 R CA 1.199 57.251 56.100 -0.080 0.000 0.960 145 R CB -0.267 30.037 30.300 0.008 0.000 0.855 145 R HN 0.153 nan 8.270 nan 0.000 0.432 146 A N 1.576 124.191 122.820 -0.341 0.000 1.908 146 A HA -0.205 4.115 4.320 -0.002 0.000 0.218 146 A C 2.072 179.546 177.584 -0.183 0.000 1.181 146 A CA 1.736 53.393 52.037 -0.633 0.000 0.627 146 A CB -0.390 17.844 19.000 -1.277 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.445 147 K N -0.819 119.505 120.400 -0.126 0.000 2.097 147 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 147 K C 2.330 178.941 176.600 0.019 0.000 1.049 147 K CA 1.407 57.706 56.287 0.020 0.000 0.933 147 K CB -0.175 32.320 32.500 -0.007 0.000 0.717 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.311 120.783 120.500 -0.046 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 148 R C 2.300 178.663 176.300 0.106 0.000 1.131 148 R CA 1.165 57.203 56.100 -0.103 0.000 0.960 148 R CB -0.357 29.696 30.300 -0.413 0.000 0.856 148 R HN 0.011 nan 8.270 nan 0.000 0.436 149 V N 1.414 121.449 119.914 0.202 0.000 2.295 149 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 149 V C 2.265 178.493 176.094 0.223 0.000 1.049 149 V CA 1.687 64.130 62.300 0.239 0.000 1.024 149 V CB -0.344 31.725 31.823 0.410 0.000 0.648 149 V HN 0.280 nan 8.190 nan 0.000 0.447 150 I N -0.080 120.699 120.570 0.349 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 150 I C 2.495 178.758 176.117 0.244 0.000 1.100 150 I CA 1.888 63.422 61.300 0.390 0.000 1.374 150 I CB -0.621 37.574 38.000 0.325 0.000 1.057 150 I HN 0.308 nan 8.210 nan 0.000 0.413 151 T N -0.096 114.542 114.554 0.140 0.000 2.867 151 T HA -0.134 4.216 4.350 -0.002 0.000 0.268 151 T C 1.869 176.582 174.700 0.021 0.000 1.057 151 T CA 1.752 63.897 62.100 0.075 0.000 1.136 151 T CB -0.242 68.652 68.868 0.044 0.000 0.874 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 T N 1.610 116.160 114.554 -0.005 0.000 2.746 152 T HA -0.025 4.325 4.350 -0.002 0.000 0.267 152 T C 1.511 176.060 174.700 -0.252 0.000 1.039 152 T CA 0.986 62.985 62.100 -0.168 0.000 1.142 152 T CB -0.403 68.335 68.868 -0.217 0.000 0.866 152 T HN 0.270 nan 8.240 nan 0.000 0.444 153 F N 1.217 121.094 119.950 -0.122 0.000 2.146 153 F HA 0.135 4.661 4.527 -0.001 0.000 0.298 153 F C 2.591 178.243 175.800 -0.247 0.000 1.096 153 F CA 0.567 58.462 58.000 -0.175 0.000 1.275 153 F CB -0.423 38.582 39.000 0.007 0.000 1.008 153 F HN -0.041 nan 8.300 nan 0.000 0.480 154 R N -0.280 120.285 120.500 0.108 0.000 2.081 154 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 154 R C 2.246 178.478 176.300 -0.114 0.000 1.131 154 R CA 2.069 58.211 56.100 0.069 0.000 0.960 154 R CB -0.404 29.963 30.300 0.112 0.000 0.856 154 R HN 0.434 nan 8.270 nan 0.000 0.436 155 T N -4.762 109.697 114.554 -0.157 0.000 3.039 155 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 155 T C 1.334 175.851 174.700 -0.306 0.000 1.052 155 T CA 0.765 62.751 62.100 -0.189 0.000 1.125 155 T CB 0.662 69.470 68.868 -0.100 0.000 0.908 155 T HN 0.374 nan 8.240 nan 0.000 0.473 156 G N 1.526 110.091 108.800 -0.391 0.000 2.143 156 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.249 156 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.249 156 G C 0.267 174.948 174.900 -0.366 0.000 0.981 156 G CA 0.789 45.632 45.100 -0.429 0.000 0.665 156 G HN 1.284 nan 8.290 nan 0.000 0.528 157 T N -4.303 110.067 114.554 -0.307 0.000 2.910 157 T HA 0.584 4.933 4.350 -0.002 0.000 0.287 157 T C 0.373 174.932 174.700 -0.235 0.000 1.050 157 T CA -0.478 61.478 62.100 -0.240 0.000 1.011 157 T CB 1.426 70.248 68.868 -0.078 0.000 1.195 157 T HN 0.305 nan 8.240 nan 0.000 0.540 158 W N 0.323 121.616 121.300 -0.012 0.000 3.400 158 W HA 0.237 4.897 4.660 -0.001 0.000 0.347 158 W C 0.828 177.407 176.519 0.100 0.000 1.218 158 W CA -0.602 56.768 57.345 0.041 0.000 1.837 158 W CB 0.084 29.544 29.460 -0.000 0.000 1.067 158 W HN 0.735 nan 8.180 nan 0.000 0.701 159 D N 0.846 121.378 120.400 0.220 0.000 2.158 159 D HA -0.217 4.422 4.640 -0.002 0.000 0.197 159 D C 2.237 178.617 176.300 0.133 0.000 0.995 159 D CA 1.703 55.791 54.000 0.147 0.000 0.846 159 D CB -0.633 40.210 40.800 0.072 0.000 0.941 159 D HN 0.184 nan 8.370 nan 0.000 0.456 160 A N -0.479 122.424 122.820 0.137 0.000 2.125 160 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 160 A C 1.133 178.637 177.584 -0.134 0.000 1.156 160 A CA 0.895 52.925 52.037 -0.011 0.000 0.671 160 A CB -0.551 18.409 19.000 -0.066 0.000 0.794 160 A HN 0.279 nan 8.150 nan 0.000 0.459 161 Y N -0.579 119.790 120.300 0.114 0.000 2.531 161 Y HA 0.292 4.841 4.550 -0.002 0.000 0.249 161 Y C 0.823 176.752 175.900 0.049 0.000 1.168 161 Y CA -0.179 57.976 58.100 0.093 0.000 1.226 161 Y CB 0.356 38.899 38.460 0.138 0.000 1.177 161 Y HN 0.130 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543