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 1g0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRGI 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 0.000 175.751 176.300 -0.915 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.912 0.000 0.988 1 M CB 0.000 31.656 32.600 -1.573 0.000 1.302 2 N N 2.125 120.390 118.700 -0.726 0.000 2.934 2 N HA 0.465 5.205 4.740 -0.001 0.000 0.253 2 N C -0.135 175.229 175.510 -0.244 0.000 1.466 2 N CA -0.725 52.126 53.050 -0.333 0.000 0.858 2 N CB 0.297 38.745 38.487 -0.065 0.000 1.459 2 N HN 0.608 nan 8.380 nan 0.000 0.532 3 I N -0.246 120.280 120.570 -0.073 0.000 2.248 3 I HA -0.064 4.105 4.170 -0.001 0.000 0.248 3 I C 1.132 177.085 176.117 -0.274 0.000 1.107 3 I CA 1.471 62.661 61.300 -0.183 0.000 1.373 3 I CB -0.571 37.278 38.000 -0.252 0.000 1.055 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.857 120.734 119.950 -0.123 0.000 2.113 4 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 4 F C 2.517 178.358 175.800 0.069 0.000 1.103 4 F CA 1.796 59.771 58.000 -0.041 0.000 1.248 4 F CB -0.751 38.195 39.000 -0.090 0.000 0.999 4 F HN 0.091 nan 8.300 nan 0.000 0.475 5 E N -0.102 120.166 120.200 0.112 0.000 2.110 5 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 5 E C 2.190 178.728 176.600 -0.104 0.000 0.988 5 E CA 1.256 57.649 56.400 -0.012 0.000 0.804 5 E CB -0.280 29.340 29.700 -0.133 0.000 0.745 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.708 120.169 119.600 -0.233 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 6 M C 2.137 178.333 176.300 -0.173 0.000 1.069 6 M CA 1.539 56.614 55.300 -0.375 0.000 1.117 6 M CB -0.019 32.315 32.600 -0.443 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.193 120.962 121.223 -0.114 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.606 179.425 176.870 -0.084 0.000 1.094 7 L CA 1.129 55.904 54.840 -0.108 0.000 0.763 7 L CB -0.557 41.368 42.059 -0.223 0.000 0.908 7 L HN 0.360 nan 8.230 nan 0.000 0.437 8 R N 0.637 121.119 120.500 -0.029 0.000 2.115 8 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 8 R C 2.024 178.295 176.300 -0.049 0.000 1.111 8 R CA 1.390 57.421 56.100 -0.116 0.000 0.976 8 R CB -0.316 29.961 30.300 -0.039 0.000 0.870 8 R HN 0.278 nan 8.270 nan 0.000 0.445 9 I N 0.392 120.970 120.570 0.013 0.000 2.286 9 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 9 I C 1.374 177.541 176.117 0.083 0.000 1.104 9 I CA 1.309 62.649 61.300 0.067 0.000 1.397 9 I CB -0.196 37.902 38.000 0.163 0.000 1.072 9 I HN 0.194 nan 8.210 nan 0.000 0.417 10 D N 0.450 120.919 120.400 0.114 0.000 2.144 10 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 10 D C 2.016 178.363 176.300 0.077 0.000 0.978 10 D CA 1.108 55.182 54.000 0.123 0.000 0.833 10 D CB -0.020 40.883 40.800 0.172 0.000 0.961 10 D HN 0.346 nan 8.370 nan 0.000 0.470 11 E N -0.013 120.207 120.200 0.034 0.000 2.389 11 E HA 0.226 4.576 4.350 -0.001 0.000 0.199 11 E C 1.359 177.963 176.600 0.006 0.000 0.978 11 E CA 0.427 56.861 56.400 0.058 0.000 0.912 11 E CB 0.892 30.636 29.700 0.075 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.728 110.501 108.800 -0.045 0.000 2.750 12 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.228 12 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.228 12 G C -0.926 173.916 174.900 -0.097 0.000 1.367 12 G CA -0.106 44.949 45.100 -0.075 0.000 0.871 12 G HN 0.184 nan 8.290 nan 0.000 0.560 13 L N -0.144 121.019 121.223 -0.100 0.000 2.439 13 L HA 0.868 5.208 4.340 -0.001 0.000 0.270 13 L C -0.153 176.668 176.870 -0.082 0.000 0.972 13 L CA -0.691 54.103 54.840 -0.076 0.000 0.836 13 L CB 1.744 43.764 42.059 -0.065 0.000 1.255 13 L HN 0.808 nan 8.230 nan 0.000 0.404 14 R N 5.371 125.845 120.500 -0.043 0.000 2.575 14 R HA 0.501 4.840 4.340 -0.001 0.000 0.293 14 R C -0.020 176.333 176.300 0.089 0.000 0.983 14 R CA -0.700 55.376 56.100 -0.040 0.000 0.887 14 R CB 1.938 32.094 30.300 -0.239 0.000 1.184 14 R HN 0.718 nan 8.270 nan 0.000 0.445 15 L N 1.297 122.558 121.223 0.063 0.000 2.592 15 L HA 0.179 4.519 4.340 -0.001 0.000 0.227 15 L C 0.405 177.331 176.870 0.094 0.000 1.127 15 L CA 0.296 55.181 54.840 0.075 0.000 0.884 15 L CB -0.141 41.943 42.059 0.042 0.000 1.065 15 L HN 0.307 nan 8.230 nan 0.000 0.457 16 K N 0.903 121.379 120.400 0.126 0.000 2.318 16 K HA 0.429 4.749 4.320 -0.001 0.000 0.249 16 K C -0.391 176.337 176.600 0.212 0.000 0.942 16 K CA -0.621 55.744 56.287 0.129 0.000 0.808 16 K CB 1.227 33.786 32.500 0.098 0.000 1.189 16 K HN -0.114 nan 8.250 nan 0.000 0.428 17 I N 5.016 125.678 120.570 0.153 0.000 2.845 17 I HA -0.045 4.124 4.170 -0.001 0.000 0.296 17 I C -0.087 176.192 176.117 0.269 0.000 1.216 17 I CA 0.688 62.081 61.300 0.154 0.000 1.438 17 I CB -0.133 37.900 38.000 0.055 0.000 1.342 17 I HN 0.679 nan 8.210 nan 0.000 0.577 18 Y N 4.225 124.631 120.300 0.176 0.000 2.677 18 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 18 Y C -1.152 174.844 175.900 0.161 0.000 1.154 18 Y CA -1.530 56.661 58.100 0.153 0.000 1.070 18 Y CB 0.971 39.484 38.460 0.089 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.475 19 K N 2.108 122.622 120.400 0.189 0.000 2.185 19 K HA 0.215 4.535 4.320 -0.001 0.000 0.269 19 K C -0.977 175.682 176.600 0.097 0.000 0.987 19 K CA -0.831 55.444 56.287 -0.021 0.000 0.865 19 K CB 1.263 33.700 32.500 -0.105 0.000 1.090 19 K HN 0.847 nan 8.250 nan 0.000 0.450 20 D N 0.606 120.996 120.400 -0.017 0.000 2.398 20 D HA -0.067 4.572 4.640 -0.001 0.000 0.264 20 D C 1.192 177.504 176.300 0.019 0.000 1.263 20 D CA -0.163 53.891 54.000 0.090 0.000 1.037 20 D CB -0.045 40.800 40.800 0.075 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -2.973 111.601 114.554 0.034 0.000 2.881 21 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 21 T C 1.050 175.695 174.700 -0.091 0.000 1.068 21 T CA 0.956 63.050 62.100 -0.009 0.000 1.131 21 T CB -0.264 68.620 68.868 0.026 0.000 0.871 21 T HN 0.407 nan 8.240 nan 0.000 0.479 22 E N 0.971 121.058 120.200 -0.188 0.000 2.479 22 E HA 0.257 4.607 4.350 -0.001 0.000 0.193 22 E C 1.534 177.751 176.600 -0.638 0.000 1.049 22 E CA 0.504 56.661 56.400 -0.405 0.000 0.870 22 E CB 0.086 29.453 29.700 -0.555 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 1.283 109.821 108.800 -0.436 0.000 2.137 23 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.237 23 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.237 23 G C -0.170 174.477 174.900 -0.421 0.000 1.002 23 G CA -0.014 44.861 45.100 -0.374 0.000 0.702 23 G HN 0.298 nan 8.290 nan 0.000 0.515 24 Y N -0.780 119.408 120.300 -0.187 0.000 2.334 24 Y HA 0.560 5.110 4.550 -0.001 0.000 0.328 24 Y C 1.001 176.747 175.900 -0.257 0.000 1.130 24 Y CA -1.441 56.524 58.100 -0.225 0.000 1.163 24 Y CB 0.869 39.260 38.460 -0.115 0.000 1.207 24 Y HN 0.171 nan 8.280 nan 0.000 0.471 25 Y N 1.910 122.259 120.300 0.083 0.000 2.632 25 Y HA 0.120 4.669 4.550 -0.001 0.000 0.329 25 Y C 0.499 176.314 175.900 -0.142 0.000 1.174 25 Y CA 0.464 58.533 58.100 -0.051 0.000 1.469 25 Y CB 0.428 38.877 38.460 -0.018 0.000 1.242 25 Y HN 0.555 nan 8.280 nan 0.000 0.540 26 T N 4.551 118.998 114.554 -0.177 0.000 2.841 26 T HA 0.671 5.021 4.350 -0.001 0.000 0.296 26 T C -1.302 173.138 174.700 -0.433 0.000 1.166 26 T CA -0.734 61.152 62.100 -0.357 0.000 1.007 26 T CB 2.119 70.602 68.868 -0.641 0.000 1.253 26 T HN 0.539 nan 8.240 nan 0.000 0.511 27 I N -0.671 119.830 120.570 -0.115 0.000 3.181 27 I HA 0.572 4.742 4.170 -0.001 0.000 0.311 27 I C 0.550 176.849 176.117 0.303 0.000 1.287 27 I CA 0.342 61.739 61.300 0.160 0.000 0.958 27 I CB 1.618 39.700 38.000 0.137 0.000 1.294 27 I HN 0.934 nan 8.210 nan 0.000 0.467 28 G N 3.959 112.939 108.800 0.300 0.000 2.556 28 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.283 28 G C -0.079 174.932 174.900 0.185 0.000 1.177 28 G CA 0.345 45.563 45.100 0.197 0.000 0.978 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.761 123.393 120.570 0.104 0.000 2.325 29 I HA 0.462 4.632 4.170 -0.001 0.000 0.285 29 I C 1.440 177.681 176.117 0.206 0.000 1.128 29 I CA 0.835 62.116 61.300 -0.032 0.000 1.261 29 I CB 0.043 37.707 38.000 -0.561 0.000 1.529 29 I HN 1.781 nan 8.210 nan 0.000 0.557 30 G N 2.516 111.510 108.800 0.323 0.000 2.176 30 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.252 30 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.252 30 G C 0.171 175.228 174.900 0.261 0.000 1.024 30 G CA -0.030 45.295 45.100 0.376 0.000 0.755 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N -0.229 118.931 119.070 0.150 0.000 2.934 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.273 31 H C 0.729 176.049 175.328 -0.015 0.000 1.121 31 H CA -0.755 55.324 56.048 0.052 0.000 1.451 31 H CB 0.379 30.192 29.762 0.086 0.000 1.469 31 H HN 0.384 nan 8.280 nan 0.000 0.476 32 L N 5.640 126.599 121.223 -0.440 0.000 2.513 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 32 L C -0.155 176.527 176.870 -0.313 0.000 1.187 32 L CA 0.521 55.182 54.840 -0.297 0.000 0.895 32 L CB 0.249 42.159 42.059 -0.249 0.000 1.147 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 3.043 124.207 121.223 -0.100 0.000 2.269 33 L HA 0.261 4.600 4.340 -0.001 0.000 0.200 33 L C 0.812 177.662 176.870 -0.032 0.000 1.069 33 L CA 0.729 55.562 54.840 -0.011 0.000 0.804 33 L CB -0.017 42.079 42.059 0.063 0.000 0.987 33 L HN 0.795 nan 8.230 nan 0.000 0.468 34 T N -1.916 112.627 114.554 -0.019 0.000 2.886 34 T HA 0.205 4.554 4.350 -0.001 0.000 0.330 34 T C -0.371 174.266 174.700 -0.105 0.000 1.488 34 T CA -0.632 61.439 62.100 -0.048 0.000 1.054 34 T CB 1.623 70.503 68.868 0.020 0.000 1.348 34 T HN -0.025 nan 8.240 nan 0.000 0.489 35 K N 1.011 121.265 120.400 -0.243 0.000 2.393 35 K HA 0.192 4.512 4.320 -0.001 0.000 0.193 35 K C 0.927 177.466 176.600 -0.102 0.000 1.026 35 K CA -0.028 55.977 56.287 -0.471 0.000 1.064 35 K CB 0.320 32.432 32.500 -0.647 0.000 0.833 35 K HN 0.484 nan 8.250 nan 0.000 0.521 36 S N 1.670 117.371 115.700 0.002 0.000 2.576 36 S HA 0.121 4.590 4.470 -0.001 0.000 0.276 36 S C -1.844 172.866 174.600 0.183 0.000 1.339 36 S CA -1.366 56.880 58.200 0.077 0.000 1.039 36 S CB 0.777 64.011 63.200 0.056 0.000 0.902 36 S HN -0.073 nan 8.310 nan 0.000 0.516 37 P HA 0.101 nan 4.420 nan 0.000 0.245 37 P C 0.019 177.494 177.300 0.293 0.000 1.212 37 P CA 0.243 63.455 63.100 0.187 0.000 0.774 37 P CB -0.019 31.746 31.700 0.107 0.000 0.999 38 S N 0.299 116.137 115.700 0.230 0.000 2.438 38 S HA 0.219 4.688 4.470 -0.001 0.000 0.293 38 S C 0.966 175.568 174.600 0.003 0.000 1.141 38 S CA -0.711 57.569 58.200 0.134 0.000 1.080 38 S CB 0.244 63.478 63.200 0.056 0.000 0.978 38 S HN -0.126 nan 8.310 nan 0.000 0.479 39 L N 5.994 127.139 121.223 -0.130 0.000 2.191 39 L HA 0.019 4.359 4.340 -0.001 0.000 0.212 39 L C 1.851 178.550 176.870 -0.284 0.000 1.103 39 L CA 1.750 56.303 54.840 -0.479 0.000 0.769 39 L CB -0.581 41.284 42.059 -0.325 0.000 0.908 39 L HN 0.707 nan 8.230 nan 0.000 0.438 40 N N -0.044 118.574 118.700 -0.135 0.000 2.171 40 N HA -0.089 4.650 4.740 -0.001 0.000 0.184 40 N C 1.834 177.295 175.510 -0.081 0.000 1.021 40 N CA 1.315 54.310 53.050 -0.091 0.000 0.854 40 N CB -0.213 38.246 38.487 -0.047 0.000 0.994 40 N HN 0.487 nan 8.380 nan 0.000 0.426 41 A N 1.432 124.214 122.820 -0.063 0.000 1.940 41 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 41 A C 2.400 179.949 177.584 -0.059 0.000 1.176 41 A CA 1.870 53.884 52.037 -0.039 0.000 0.631 41 A CB -0.642 18.356 19.000 -0.004 0.000 0.814 41 A HN 0.333 nan 8.150 nan 0.000 0.446 42 A N -0.345 122.399 122.820 -0.127 0.000 1.898 42 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 42 A C 2.098 179.615 177.584 -0.112 0.000 1.181 42 A CA 1.774 53.727 52.037 -0.141 0.000 0.620 42 A CB -0.381 18.393 19.000 -0.376 0.000 0.819 42 A HN 0.527 nan 8.150 nan 0.000 0.442 43 K N -0.395 119.924 120.400 -0.135 0.000 2.148 43 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 43 K C 2.395 178.966 176.600 -0.048 0.000 1.050 43 K CA 1.282 57.518 56.287 -0.084 0.000 0.942 43 K CB -0.152 32.298 32.500 -0.083 0.000 0.724 43 K HN 0.453 nan 8.250 nan 0.000 0.446 44 S N 0.786 116.459 115.700 -0.045 0.000 2.383 44 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 44 S C 1.772 176.364 174.600 -0.014 0.000 1.026 44 S CA 1.038 59.223 58.200 -0.026 0.000 0.981 44 S CB -0.043 63.143 63.200 -0.023 0.000 0.818 44 S HN 0.183 nan 8.310 nan 0.000 0.472 45 E N 0.930 121.123 120.200 -0.011 0.000 2.106 45 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 45 E C 2.062 178.675 176.600 0.021 0.000 0.984 45 E CA 0.745 57.151 56.400 0.010 0.000 0.806 45 E CB -0.588 29.123 29.700 0.019 0.000 0.750 45 E HN 0.463 nan 8.360 nan 0.000 0.458 46 L N 2.016 123.246 121.223 0.012 0.000 2.012 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 46 L C 1.557 178.427 176.870 0.000 0.000 1.073 46 L CA 1.972 56.821 54.840 0.014 0.000 0.748 46 L CB -0.605 41.457 42.059 0.005 0.000 0.891 46 L HN -0.078 nan 8.230 nan 0.000 0.431 47 D N -0.330 120.067 120.400 -0.005 0.000 2.123 47 D HA -0.245 4.395 4.640 -0.001 0.000 0.196 47 D C 2.149 178.446 176.300 -0.005 0.000 0.992 47 D CA 1.574 55.570 54.000 -0.007 0.000 0.833 47 D CB -0.126 40.669 40.800 -0.009 0.000 0.954 47 D HN 0.423 nan 8.370 nan 0.000 0.455 48 K N 0.616 121.015 120.400 -0.002 0.000 2.097 48 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 48 K C 1.938 178.539 176.600 0.001 0.000 1.049 48 K CA 1.310 57.598 56.287 0.001 0.000 0.933 48 K CB -0.019 32.484 32.500 0.004 0.000 0.717 48 K HN 0.036 nan 8.250 nan 0.000 0.442 49 A N 0.936 123.756 122.820 0.001 0.000 1.929 49 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 49 A C 1.939 179.502 177.584 -0.034 0.000 1.176 49 A CA 1.066 53.093 52.037 -0.016 0.000 0.628 49 A CB -0.259 18.722 19.000 -0.031 0.000 0.816 49 A HN 0.299 nan 8.150 nan 0.000 0.444 50 I N -1.523 119.031 120.570 -0.027 0.000 2.852 50 I HA 0.108 4.278 4.170 -0.001 0.000 0.264 50 I C 1.772 177.882 176.117 -0.013 0.000 1.179 50 I CA 1.408 62.694 61.300 -0.023 0.000 1.480 50 I CB -1.367 36.623 38.000 -0.017 0.000 1.111 50 I HN 0.518 nan 8.210 nan 0.000 0.441 51 G N 2.782 111.576 108.800 -0.009 0.000 2.142 51 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.225 51 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.225 51 G C 0.349 175.247 174.900 -0.005 0.000 1.015 51 G CA 0.420 45.516 45.100 -0.006 0.000 0.716 51 G HN 0.612 nan 8.290 nan 0.000 0.508 52 R N -1.934 118.563 120.500 -0.005 0.000 2.728 52 R HA 0.476 4.815 4.340 -0.001 0.000 0.274 52 R C -1.262 175.036 176.300 -0.005 0.000 1.030 52 R CA -0.837 55.260 56.100 -0.004 0.000 0.876 52 R CB 0.100 30.398 30.300 -0.003 0.000 1.259 52 R HN 0.032 nan 8.270 nan 0.000 0.468 53 N N 0.505 119.203 118.700 -0.004 0.000 2.415 53 N HA 0.064 4.803 4.740 -0.001 0.000 0.250 53 N C 0.623 176.131 175.510 -0.004 0.000 1.127 53 N CA 0.243 53.290 53.050 -0.005 0.000 0.945 53 N CB 1.318 39.803 38.487 -0.005 0.000 1.196 53 N HN 0.657 nan 8.380 nan 0.000 0.499 54 T N 0.187 114.739 114.554 -0.005 0.000 3.031 54 T HA 0.037 4.386 4.350 -0.001 0.000 0.254 54 T C 0.898 175.597 174.700 -0.002 0.000 1.060 54 T CA 0.143 62.242 62.100 -0.002 0.000 1.135 54 T CB -0.114 68.754 68.868 -0.000 0.000 0.896 54 T HN 0.539 nan 8.240 nan 0.000 0.472 55 N N 0.863 119.559 118.700 -0.007 0.000 2.776 55 N HA -0.143 4.596 4.740 -0.001 0.000 0.249 55 N C 0.922 176.428 175.510 -0.006 0.000 1.111 55 N CA 1.450 54.495 53.050 -0.008 0.000 0.711 55 N CB -1.605 36.880 38.487 -0.004 0.000 1.065 55 N HN 1.169 nan 8.380 nan 0.000 0.556 56 G N -2.718 106.077 108.800 -0.008 0.000 2.168 56 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.263 56 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.263 56 G C -0.047 174.866 174.900 0.022 0.000 0.977 56 G CA 0.533 45.632 45.100 -0.002 0.000 0.659 56 G HN 0.959 nan 8.290 nan 0.000 0.533 57 V N 1.686 121.612 119.914 0.020 0.000 2.656 57 V HA 0.791 4.911 4.120 -0.001 0.000 0.307 57 V C 0.486 176.596 176.094 0.026 0.000 1.051 57 V CA -0.426 61.892 62.300 0.030 0.000 0.893 57 V CB 1.872 33.710 31.823 0.024 0.000 0.999 57 V HN 0.698 nan 8.190 nan 0.000 0.426 58 I N 0.914 121.504 120.570 0.034 0.000 3.206 58 I HA 0.906 5.075 4.170 -0.001 0.000 0.313 58 I C 0.221 176.354 176.117 0.026 0.000 1.103 58 I CA -0.634 60.682 61.300 0.027 0.000 0.985 58 I CB 2.526 40.543 38.000 0.028 0.000 1.240 58 I HN 0.649 nan 8.210 nan 0.000 0.464 59 T N -1.107 113.459 114.554 0.021 0.000 2.897 59 T HA 0.348 4.697 4.350 -0.001 0.000 0.278 59 T C 0.722 175.436 174.700 0.024 0.000 0.981 59 T CA -0.471 61.640 62.100 0.019 0.000 0.973 59 T CB 1.896 70.772 68.868 0.014 0.000 1.092 59 T HN 0.874 nan 8.240 nan 0.000 0.543 60 K N 0.291 120.703 120.400 0.021 0.000 2.026 60 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 60 K C 1.701 178.320 176.600 0.032 0.000 1.048 60 K CA 2.048 58.350 56.287 0.024 0.000 0.929 60 K CB -0.398 32.111 32.500 0.016 0.000 0.713 60 K HN 0.656 nan 8.250 nan 0.000 0.439 61 D N 0.454 120.868 120.400 0.024 0.000 2.144 61 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 61 D C 1.668 177.988 176.300 0.033 0.000 0.984 61 D CA 1.235 55.251 54.000 0.026 0.000 0.834 61 D CB -0.094 40.715 40.800 0.015 0.000 0.955 61 D HN 0.454 nan 8.370 nan 0.000 0.465 62 E N 0.885 121.101 120.200 0.027 0.000 2.106 62 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 62 E C 2.216 178.838 176.600 0.037 0.000 0.984 62 E CA 0.826 57.239 56.400 0.022 0.000 0.806 62 E CB -0.027 29.680 29.700 0.012 0.000 0.750 62 E HN 0.198 nan 8.360 nan 0.000 0.458 63 A N 1.434 124.285 122.820 0.051 0.000 1.883 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 63 A C 1.911 179.577 177.584 0.137 0.000 1.186 63 A CA 1.606 53.689 52.037 0.077 0.000 0.624 63 A CB -0.441 18.598 19.000 0.063 0.000 0.822 63 A HN 0.172 nan 8.150 nan 0.000 0.444 64 E N -0.712 119.569 120.200 0.135 0.000 2.150 64 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 64 E C 2.058 178.780 176.600 0.203 0.000 0.985 64 E CA 1.320 57.847 56.400 0.212 0.000 0.814 64 E CB -0.089 29.696 29.700 0.141 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 1.017 121.487 120.400 0.117 0.000 2.057 65 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 65 K C 2.051 178.713 176.600 0.103 0.000 1.050 65 K CA 0.718 57.055 56.287 0.084 0.000 0.935 65 K CB 0.026 32.549 32.500 0.039 0.000 0.715 65 K HN 0.048 nan 8.250 nan 0.000 0.439 66 L N 0.204 121.479 121.223 0.086 0.000 2.083 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 66 L C 2.347 179.374 176.870 0.261 0.000 1.083 66 L CA 1.378 56.246 54.840 0.047 0.000 0.752 66 L CB -0.466 41.511 42.059 -0.136 0.000 0.899 66 L HN 0.268 nan 8.230 nan 0.000 0.433 67 F N 0.848 120.896 119.950 0.164 0.000 2.102 67 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 67 F C 2.561 178.550 175.800 0.316 0.000 1.105 67 F CA 1.268 59.435 58.000 0.278 0.000 1.239 67 F CB -0.040 39.114 39.000 0.256 0.000 0.991 67 F HN 0.145 nan 8.300 nan 0.000 0.474 68 N N 0.571 119.410 118.700 0.231 0.000 2.104 68 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 68 N C 1.715 177.304 175.510 0.132 0.000 1.024 68 N CA 1.664 54.805 53.050 0.152 0.000 0.853 68 N CB -0.484 38.053 38.487 0.082 0.000 1.008 68 N HN 0.539 nan 8.380 nan 0.000 0.424 69 Q N 0.353 120.233 119.800 0.133 0.000 2.084 69 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 69 Q C 1.177 177.253 176.000 0.126 0.000 0.978 69 Q CA 1.106 56.973 55.803 0.106 0.000 0.844 69 Q CB 0.011 28.801 28.738 0.087 0.000 0.898 69 Q HN 0.310 nan 8.270 nan 0.000 0.426 70 D N -0.206 120.318 120.400 0.207 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 70 D C 1.947 178.379 176.300 0.220 0.000 0.978 70 D CA 0.832 54.965 54.000 0.221 0.000 0.833 70 D CB -0.047 40.965 40.800 0.353 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.887 120.896 119.914 0.159 0.000 2.307 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 71 V C 2.110 178.197 176.094 -0.013 0.000 1.045 71 V CA 1.779 64.067 62.300 -0.020 0.000 1.024 71 V CB -0.492 31.030 31.823 -0.503 0.000 0.651 71 V HN 0.084 nan 8.190 nan 0.000 0.449 72 D N 0.308 120.721 120.400 0.021 0.000 2.116 72 D HA -0.200 4.440 4.640 -0.001 0.000 0.193 72 D C 2.131 178.435 176.300 0.007 0.000 0.998 72 D CA 1.703 55.717 54.000 0.022 0.000 0.836 72 D CB -0.186 40.640 40.800 0.044 0.000 0.951 72 D HN 0.376 nan 8.370 nan 0.000 0.449 73 A N 0.356 123.189 122.820 0.021 0.000 1.908 73 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 73 A C 2.354 179.929 177.584 -0.015 0.000 1.181 73 A CA 2.347 54.385 52.037 0.003 0.000 0.627 73 A CB -1.122 17.883 19.000 0.008 0.000 0.818 73 A HN 0.340 nan 8.150 nan 0.000 0.445 74 A N -0.550 122.273 122.820 0.005 0.000 1.877 74 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 74 A C 2.250 179.801 177.584 -0.055 0.000 1.186 74 A CA 1.869 53.907 52.037 0.001 0.000 0.620 74 A CB -1.063 17.992 19.000 0.091 0.000 0.822 74 A HN 0.417 nan 8.150 nan 0.000 0.443 75 V N 0.092 119.965 119.914 -0.069 0.000 2.255 75 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 75 V C 2.652 178.647 176.094 -0.164 0.000 1.051 75 V CA 2.420 64.632 62.300 -0.146 0.000 1.018 75 V CB -0.877 30.884 31.823 -0.104 0.000 0.641 75 V HN 0.540 nan 8.190 nan 0.000 0.445 76 R N 0.106 120.550 120.500 -0.094 0.000 2.120 76 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 76 R C 2.448 178.700 176.300 -0.081 0.000 1.123 76 R CA 1.367 57.419 56.100 -0.079 0.000 0.975 76 R CB -0.776 29.498 30.300 -0.043 0.000 0.866 76 R HN 0.609 nan 8.270 nan 0.000 0.446 77 G N 1.012 109.767 108.800 -0.075 0.000 2.408 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 77 G C 1.434 176.283 174.900 -0.084 0.000 1.150 77 G CA 0.428 45.489 45.100 -0.065 0.000 0.776 77 G HN 0.148 nan 8.290 nan 0.000 0.542 78 I N 0.471 120.964 120.570 -0.129 0.000 2.179 78 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 78 I C 2.598 178.619 176.117 -0.160 0.000 1.088 78 I CA 0.877 62.079 61.300 -0.162 0.000 1.357 78 I CB -0.171 37.642 38.000 -0.313 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N 0.002 121.107 121.223 -0.196 0.000 2.275 79 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 79 L C 2.347 179.178 176.870 -0.066 0.000 1.119 79 L CA 1.065 55.826 54.840 -0.131 0.000 0.790 79 L CB -0.535 41.450 42.059 -0.123 0.000 0.919 79 L HN 0.193 nan 8.230 nan 0.000 0.443 80 R N -0.642 119.822 120.500 -0.061 0.000 2.280 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.195 80 R C 0.666 176.949 176.300 -0.027 0.000 0.935 80 R CA -0.126 55.952 56.100 -0.036 0.000 1.033 80 R CB -0.106 30.175 30.300 -0.032 0.000 0.964 80 R HN 0.220 nan 8.270 nan 0.000 0.489 81 N N 1.175 119.856 118.700 -0.032 0.000 2.408 81 N HA 0.077 4.817 4.740 -0.001 0.000 0.257 81 N C 0.555 176.061 175.510 -0.007 0.000 1.064 81 N CA 0.077 53.115 53.050 -0.019 0.000 0.952 81 N CB 1.625 40.098 38.487 -0.022 0.000 1.093 81 N HN 0.052 nan 8.380 nan 0.000 0.490 82 A N 4.489 127.308 122.820 -0.001 0.000 2.024 82 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 82 A C 1.889 179.480 177.584 0.011 0.000 1.164 82 A CA 1.508 53.548 52.037 0.005 0.000 0.643 82 A CB -0.006 18.997 19.000 0.004 0.000 0.806 82 A HN 0.694 nan 8.150 nan 0.000 0.451 83 K N -0.678 119.729 120.400 0.011 0.000 2.211 83 K HA 0.273 4.592 4.320 -0.001 0.000 0.201 83 K C 1.642 178.258 176.600 0.025 0.000 1.052 83 K CA 0.566 56.864 56.287 0.018 0.000 0.973 83 K CB -0.133 32.378 32.500 0.018 0.000 0.766 83 K HN 0.474 nan 8.250 nan 0.000 0.466 84 L N 0.298 121.534 121.223 0.021 0.000 2.162 84 L HA 0.034 4.374 4.340 -0.001 0.000 0.205 84 L C 2.316 179.225 176.870 0.065 0.000 1.086 84 L CA 0.759 55.619 54.840 0.034 0.000 0.778 84 L CB -0.300 41.765 42.059 0.009 0.000 0.928 84 L HN 0.072 nan 8.230 nan 0.000 0.446 85 K N 0.684 121.109 120.400 0.041 0.000 2.059 85 K HA -0.196 4.124 4.320 -0.001 0.000 0.212 85 K C -0.553 176.117 176.600 0.116 0.000 1.050 85 K CA 1.937 58.264 56.287 0.067 0.000 0.927 85 K CB -0.781 31.737 32.500 0.031 0.000 0.714 85 K HN 0.184 nan 8.250 nan 0.000 0.447 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.363 178.716 177.300 0.088 0.000 1.149 86 P CA 0.894 64.037 63.100 0.073 0.000 0.817 86 P CB 0.056 31.783 31.700 0.044 0.000 0.785 87 V N -1.041 118.932 119.914 0.099 0.000 2.270 87 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 87 V C 2.427 178.607 176.094 0.144 0.000 1.043 87 V CA 1.683 64.045 62.300 0.104 0.000 1.014 87 V CB -1.512 30.364 31.823 0.088 0.000 0.645 87 V HN 0.001 nan 8.190 nan 0.000 0.447 88 Y N 1.441 121.771 120.300 0.050 0.000 2.165 88 Y HA -0.285 4.264 4.550 -0.002 0.000 0.286 88 Y C 2.398 178.328 175.900 0.050 0.000 1.155 88 Y CA 2.149 60.282 58.100 0.054 0.000 1.164 88 Y CB -0.261 38.221 38.460 0.037 0.000 0.978 88 Y HN 0.306 nan 8.280 nan 0.000 0.513 89 D N -0.760 119.751 120.400 0.184 0.000 2.178 89 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 89 D C 2.386 178.697 176.300 0.018 0.000 0.980 89 D CA 1.588 55.641 54.000 0.089 0.000 0.842 89 D CB -0.420 40.445 40.800 0.109 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.572 115.149 115.700 0.036 0.000 2.489 90 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 90 S C 1.041 175.669 174.600 0.046 0.000 0.995 90 S CA -0.050 58.173 58.200 0.040 0.000 0.934 90 S CB -0.150 63.081 63.200 0.052 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.876 124.100 121.223 0.002 0.000 2.421 91 L HA 0.379 4.719 4.340 -0.001 0.000 0.263 91 L C 0.587 177.410 176.870 -0.077 0.000 1.122 91 L CA -0.951 53.893 54.840 0.008 0.000 0.804 91 L CB 0.510 42.558 42.059 -0.019 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 0.973 121.333 120.400 -0.067 0.000 2.398 92 D HA 0.090 4.730 4.640 -0.001 0.000 0.247 92 D C 0.772 176.973 176.300 -0.164 0.000 1.227 92 D CA -0.128 53.810 54.000 -0.103 0.000 0.980 92 D CB 1.331 42.067 40.800 -0.107 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.617 123.356 122.820 -0.135 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 93 A C 2.391 179.872 177.584 -0.172 0.000 1.181 93 A CA 1.698 53.663 52.037 -0.119 0.000 0.627 93 A CB -0.949 18.030 19.000 -0.034 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.445 94 V N -0.025 119.718 119.914 -0.284 0.000 2.295 94 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 94 V C 2.599 178.367 176.094 -0.543 0.000 1.049 94 V CA 2.223 64.178 62.300 -0.575 0.000 1.024 94 V CB -0.857 30.492 31.823 -0.789 0.000 0.648 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 R N -0.266 119.989 120.500 -0.409 0.000 2.120 95 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 95 R C 2.524 178.697 176.300 -0.211 0.000 1.123 95 R CA 1.122 57.025 56.100 -0.328 0.000 0.975 95 R CB -0.342 29.853 30.300 -0.174 0.000 0.866 95 R HN 0.490 nan 8.270 nan 0.000 0.446 96 R N 0.424 120.802 120.500 -0.204 0.000 2.105 96 R HA -0.115 4.224 4.340 -0.001 0.000 0.239 96 R C 2.328 178.609 176.300 -0.032 0.000 1.135 96 R CA 1.466 57.461 56.100 -0.176 0.000 0.967 96 R CB -0.382 29.677 30.300 -0.402 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.442 97 A N 1.192 123.949 122.820 -0.105 0.000 1.933 97 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 97 A C 2.359 179.867 177.584 -0.128 0.000 1.175 97 A CA 1.665 53.670 52.037 -0.053 0.000 0.628 97 A CB -0.562 18.470 19.000 0.054 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.751 121.875 122.820 -0.324 0.000 1.972 98 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 98 A C 2.102 179.545 177.584 -0.234 0.000 1.169 98 A CA 1.646 53.388 52.037 -0.491 0.000 0.635 98 A CB -0.488 17.701 19.000 -1.353 0.000 0.810 98 A HN 0.618 nan 8.150 nan 0.000 0.446 99 L N -0.171 121.051 121.223 -0.002 0.000 2.109 99 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 99 L C 2.162 179.103 176.870 0.118 0.000 1.086 99 L CA 1.457 56.437 54.840 0.233 0.000 0.760 99 L CB -0.344 41.919 42.059 0.340 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.288 120.343 120.570 0.101 0.000 2.226 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 100 I C 2.358 178.514 176.117 0.065 0.000 1.100 100 I CA 1.353 62.694 61.300 0.068 0.000 1.374 100 I CB -0.653 37.371 38.000 0.041 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.375 120.091 118.700 0.026 0.000 2.069 101 N HA -0.199 4.541 4.740 -0.001 0.000 0.191 101 N C 1.957 177.533 175.510 0.110 0.000 1.031 101 N CA 1.801 54.881 53.050 0.050 0.000 0.852 101 N CB -0.118 38.390 38.487 0.035 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.125 119.494 119.600 0.032 0.000 2.117 102 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 102 M C 2.147 178.404 176.300 -0.072 0.000 1.065 102 M CA 1.020 56.254 55.300 -0.110 0.000 1.114 102 M CB -0.055 32.360 32.600 -0.308 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.365 119.546 119.914 -0.006 0.000 2.427 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 103 V C 2.053 178.188 176.094 0.069 0.000 1.051 103 V CA 1.657 63.958 62.300 0.001 0.000 1.048 103 V CB -0.741 31.083 31.823 0.001 0.000 0.666 103 V HN 0.386 nan 8.190 nan 0.000 0.456 104 F N 0.631 120.568 119.950 -0.022 0.000 2.171 104 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 104 F C 2.514 178.332 175.800 0.031 0.000 1.090 104 F CA 2.261 60.270 58.000 0.014 0.000 1.293 104 F CB -0.107 38.920 39.000 0.044 0.000 1.013 104 F HN 0.125 nan 8.300 nan 0.000 0.486 105 Q N 0.063 120.043 119.800 0.301 0.000 2.096 105 Q HA -0.135 4.205 4.340 -0.001 0.000 0.197 105 Q C 1.853 177.903 176.000 0.084 0.000 0.964 105 Q CA 1.768 57.707 55.803 0.228 0.000 0.838 105 Q CB -0.017 28.884 28.738 0.271 0.000 0.906 105 Q HN 0.619 nan 8.270 nan 0.000 0.444 106 M N -2.559 117.046 119.600 0.008 0.000 2.306 106 M HA 0.416 4.895 4.480 -0.001 0.000 0.292 106 M C 0.336 176.619 176.300 -0.027 0.000 1.018 106 M CA 0.390 55.683 55.300 -0.011 0.000 1.007 106 M CB 1.447 34.024 32.600 -0.040 0.000 1.510 106 M HN 0.081 nan 8.290 nan 0.000 0.537 107 G N 2.538 111.310 108.800 -0.046 0.000 2.716 107 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 107 G C 0.036 174.911 174.900 -0.043 0.000 1.337 107 G CA 0.123 45.193 45.100 -0.051 0.000 0.829 107 G HN 0.709 nan 8.290 nan 0.000 0.599 108 E N -0.235 119.942 120.200 -0.040 0.000 2.118 108 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 108 E C 2.208 178.798 176.600 -0.016 0.000 0.992 108 E CA 2.110 58.491 56.400 -0.033 0.000 0.804 108 E CB -0.266 29.413 29.700 -0.035 0.000 0.741 108 E HN 0.581 nan 8.360 nan 0.000 0.458 109 T N 0.179 114.728 114.554 -0.009 0.000 2.737 109 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 109 T C 1.713 176.436 174.700 0.038 0.000 1.038 109 T CA 1.272 63.378 62.100 0.010 0.000 1.144 109 T CB -0.655 68.216 68.868 0.005 0.000 0.866 109 T HN 0.464 nan 8.240 nan 0.000 0.434 110 G N 1.249 110.072 108.800 0.039 0.000 2.491 110 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 110 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 110 G C 1.700 176.689 174.900 0.148 0.000 1.180 110 G CA 1.157 46.313 45.100 0.094 0.000 0.774 110 G HN 0.436 nan 8.290 nan 0.000 0.562 111 V N 1.640 121.550 119.914 -0.008 0.000 2.407 111 V HA -0.100 4.019 4.120 -0.001 0.000 0.248 111 V C 3.321 179.450 176.094 0.059 0.000 1.055 111 V CA 1.876 64.106 62.300 -0.116 0.000 1.049 111 V CB -0.912 30.783 31.823 -0.212 0.000 0.662 111 V HN 0.488 nan 8.190 nan 0.000 0.455 112 A N 0.710 123.562 122.820 0.054 0.000 2.024 112 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 112 A C 2.341 179.987 177.584 0.103 0.000 1.164 112 A CA 1.744 53.817 52.037 0.060 0.000 0.643 112 A CB -1.010 18.008 19.000 0.031 0.000 0.806 112 A HN 0.554 nan 8.150 nan 0.000 0.451 113 G N -1.454 107.438 108.800 0.154 0.000 2.471 113 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.219 113 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.219 113 G C 0.676 175.655 174.900 0.131 0.000 1.125 113 G CA 0.155 45.330 45.100 0.124 0.000 0.775 113 G HN 0.488 nan 8.290 nan 0.000 0.548 114 F N 2.361 122.292 119.950 -0.032 0.000 2.668 114 F HA 0.133 4.659 4.527 -0.002 0.000 0.365 114 F C 2.052 177.832 175.800 -0.034 0.000 1.165 114 F CA -0.414 57.566 58.000 -0.033 0.000 1.344 114 F CB -0.245 38.721 39.000 -0.057 0.000 1.658 114 F HN -0.044 nan 8.300 nan 0.000 0.620 115 T N -0.499 114.106 114.554 0.085 0.000 2.624 115 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 115 T C 1.991 176.709 174.700 0.030 0.000 1.041 115 T CA 1.723 63.850 62.100 0.045 0.000 1.159 115 T CB -0.119 68.757 68.868 0.013 0.000 0.863 115 T HN 0.409 nan 8.240 nan 0.000 0.434 116 N N 1.095 119.804 118.700 0.015 0.000 2.120 116 N HA -0.040 4.700 4.740 -0.001 0.000 0.188 116 N C 2.217 177.735 175.510 0.014 0.000 1.024 116 N CA 1.259 54.311 53.050 0.004 0.000 0.852 116 N CB -0.514 37.966 38.487 -0.012 0.000 1.003 116 N HN 0.344 nan 8.380 nan 0.000 0.424 117 S N 1.585 117.317 115.700 0.052 0.000 2.382 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.228 117 S C 2.222 176.812 174.600 -0.015 0.000 1.027 117 S CA 0.598 58.822 58.200 0.040 0.000 0.991 117 S CB -0.334 62.937 63.200 0.118 0.000 0.823 117 S HN 0.234 nan 8.310 nan 0.000 0.469 118 L N 1.257 122.485 121.223 0.009 0.000 2.083 118 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 118 L C 2.773 179.630 176.870 -0.021 0.000 1.083 118 L CA 1.423 56.253 54.840 -0.017 0.000 0.752 118 L CB -0.484 41.583 42.059 0.014 0.000 0.899 118 L HN 0.280 nan 8.230 nan 0.000 0.433 119 R N 0.419 120.909 120.500 -0.016 0.000 2.092 119 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 119 R C 2.273 178.539 176.300 -0.057 0.000 1.119 119 R CA 1.384 57.467 56.100 -0.029 0.000 0.970 119 R CB -0.138 30.148 30.300 -0.024 0.000 0.864 119 R HN 0.283 nan 8.270 nan 0.000 0.440 120 M N 0.388 119.953 119.600 -0.059 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 120 M C 2.152 178.371 176.300 -0.134 0.000 1.063 120 M CA 1.422 56.666 55.300 -0.093 0.000 1.119 120 M CB -0.081 32.480 32.600 -0.065 0.000 1.377 120 M HN 0.179 nan 8.290 nan 0.000 0.415 121 L N -0.375 120.799 121.223 -0.080 0.000 2.093 121 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 121 L C 2.622 179.458 176.870 -0.056 0.000 1.085 121 L CA 1.302 56.135 54.840 -0.012 0.000 0.755 121 L CB -0.605 41.450 42.059 -0.006 0.000 0.904 121 L HN 0.380 nan 8.230 nan 0.000 0.435 122 Q N -0.044 119.727 119.800 -0.049 0.000 2.170 122 Q HA -0.249 4.091 4.340 -0.001 0.000 0.203 122 Q C 2.047 177.980 176.000 -0.112 0.000 0.976 122 Q CA 1.463 57.242 55.803 -0.040 0.000 0.858 122 Q CB 0.089 28.814 28.738 -0.022 0.000 0.907 122 Q HN 0.519 nan 8.270 nan 0.000 0.433 123 Q N -0.236 119.461 119.800 -0.172 0.000 2.451 123 Q HA -0.009 4.330 4.340 -0.001 0.000 0.206 123 Q C -0.404 175.368 176.000 -0.379 0.000 0.947 123 Q CA 0.355 56.030 55.803 -0.213 0.000 0.937 123 Q CB 0.434 29.069 28.738 -0.172 0.000 1.025 123 Q HN 0.231 nan 8.270 nan 0.000 0.511 124 K N 0.062 120.072 120.400 -0.649 0.000 3.192 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.278 124 K C -0.725 175.063 176.600 -1.353 0.000 1.164 124 K CA 0.551 55.985 56.287 -1.422 0.000 0.816 124 K CB -1.477 30.471 32.500 -0.921 0.000 1.256 124 K HN 0.246 nan 8.250 nan 0.000 0.497 125 R N 0.471 120.506 120.500 -0.775 0.000 3.171 125 R HA 0.110 4.450 4.340 -0.001 0.000 0.241 125 R C 0.779 176.934 176.300 -0.243 0.000 1.421 125 R CA -0.362 55.476 56.100 -0.437 0.000 1.444 125 R CB -0.200 29.961 30.300 -0.230 0.000 1.247 125 R HN 0.272 nan 8.270 nan 0.000 0.636 126 W N 0.987 122.288 121.300 0.003 0.000 2.315 126 W HA -0.214 4.446 4.660 0.000 0.000 0.323 126 W C 1.253 177.784 176.519 0.020 0.000 1.233 126 W CA 0.559 57.915 57.345 0.018 0.000 1.267 126 W CB -0.162 29.318 29.460 0.034 0.000 1.160 126 W HN 0.363 nan 8.180 nan 0.000 0.474 127 D N 0.238 120.768 120.400 0.217 0.000 2.144 127 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 127 D C 1.810 178.158 176.300 0.080 0.000 0.984 127 D CA 1.635 55.712 54.000 0.129 0.000 0.834 127 D CB -0.581 40.274 40.800 0.091 0.000 0.955 127 D HN 0.360 nan 8.370 nan 0.000 0.465 128 E N 0.574 120.801 120.200 0.045 0.000 2.106 128 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 128 E C 2.111 178.729 176.600 0.029 0.000 0.984 128 E CA 0.930 57.340 56.400 0.018 0.000 0.806 128 E CB -0.083 29.607 29.700 -0.017 0.000 0.750 128 E HN 0.216 nan 8.360 nan 0.000 0.458 129 A N 1.748 124.596 122.820 0.047 0.000 1.933 129 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 129 A C 2.431 180.062 177.584 0.078 0.000 1.175 129 A CA 1.582 53.647 52.037 0.046 0.000 0.628 129 A CB -0.609 18.422 19.000 0.051 0.000 0.814 129 A HN 0.283 nan 8.150 nan 0.000 0.444 130 A N -0.621 122.269 122.820 0.116 0.000 1.902 130 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 130 A C 2.225 179.848 177.584 0.065 0.000 1.181 130 A CA 1.789 53.903 52.037 0.128 0.000 0.623 130 A CB -0.853 18.232 19.000 0.140 0.000 0.818 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 V N 0.976 120.911 119.914 0.035 0.000 2.358 131 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 131 V C 2.484 178.571 176.094 -0.012 0.000 1.047 131 V CA 2.055 64.348 62.300 -0.010 0.000 1.035 131 V CB -0.861 30.957 31.823 -0.008 0.000 0.658 131 V HN 0.737 nan 8.190 nan 0.000 0.452 132 N N 0.199 118.911 118.700 0.021 0.000 2.188 132 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 132 N C 1.888 177.452 175.510 0.090 0.000 1.018 132 N CA 1.287 54.356 53.050 0.032 0.000 0.858 132 N CB -0.047 38.459 38.487 0.032 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.790 122.107 121.223 0.157 0.000 2.131 133 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 133 L C 2.484 179.538 176.870 0.307 0.000 1.092 133 L CA 1.121 56.170 54.840 0.349 0.000 0.759 133 L CB -0.364 41.937 42.059 0.404 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.531 122.295 122.820 0.009 0.000 2.119 134 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 134 A C 1.310 178.743 177.584 -0.251 0.000 1.153 134 A CA 0.733 52.534 52.037 -0.394 0.000 0.692 134 A CB -0.227 18.306 19.000 -0.778 0.000 0.799 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.866 122.228 120.400 -0.064 0.000 2.480 135 K HA 0.221 4.540 4.320 -0.001 0.000 0.241 135 K C -0.559 176.066 176.600 0.041 0.000 1.261 135 K CA 0.298 56.574 56.287 -0.019 0.000 1.193 135 K CB -0.297 32.185 32.500 -0.029 0.000 1.598 135 K HN 0.523 nan 8.250 nan 0.000 0.278 136 S N -1.100 114.681 115.700 0.136 0.000 2.565 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.269 136 S C 0.557 175.305 174.600 0.248 0.000 1.153 136 S CA -1.148 57.159 58.200 0.178 0.000 0.835 136 S CB 2.060 65.485 63.200 0.375 0.000 1.122 136 S HN 0.482 nan 8.310 nan 0.000 0.462 137 R N -0.234 120.394 120.500 0.213 0.000 2.096 137 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 137 R C 1.867 178.351 176.300 0.305 0.000 1.127 137 R CA 1.978 58.204 56.100 0.210 0.000 0.968 137 R CB -0.496 29.905 30.300 0.168 0.000 0.861 137 R HN 0.786 nan 8.270 nan 0.000 0.440 138 W N 0.712 122.145 121.300 0.221 0.000 2.302 138 W HA -0.322 4.339 4.660 0.000 0.000 0.320 138 W C 1.890 178.542 176.519 0.222 0.000 1.241 138 W CA 2.022 59.512 57.345 0.242 0.000 1.264 138 W CB -0.969 28.707 29.460 0.360 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.354 121.661 120.300 0.011 0.000 2.200 139 Y HA -0.176 4.374 4.550 -0.001 0.000 0.290 139 Y C 2.132 177.953 175.900 -0.132 0.000 1.137 139 Y CA 2.642 60.585 58.100 -0.261 0.000 1.163 139 Y CB -0.908 37.493 38.460 -0.098 0.000 0.988 139 Y HN 0.004 nan 8.280 nan 0.000 0.518 140 N N -0.613 118.154 118.700 0.111 0.000 2.331 140 N HA -0.153 4.586 4.740 -0.001 0.000 0.180 140 N C 1.624 177.096 175.510 -0.062 0.000 1.019 140 N CA 1.194 54.252 53.050 0.013 0.000 0.881 140 N CB -0.014 38.535 38.487 0.103 0.000 0.972 140 N HN 0.364 nan 8.380 nan 0.000 0.435 141 Q N -0.540 119.247 119.800 -0.022 0.000 2.204 141 Q HA 0.067 4.406 4.340 -0.001 0.000 0.198 141 Q C 0.478 176.432 176.000 -0.076 0.000 0.946 141 Q CA 1.056 56.847 55.803 -0.020 0.000 0.859 141 Q CB 0.124 28.892 28.738 0.049 0.000 0.946 141 Q HN 0.410 nan 8.270 nan 0.000 0.474 142 T N -1.666 112.803 114.554 -0.141 0.000 3.466 142 T HA 0.282 4.632 4.350 -0.001 0.000 0.297 142 T C -2.296 172.189 174.700 -0.359 0.000 1.640 142 T CA -1.579 60.413 62.100 -0.180 0.000 1.631 142 T CB 1.204 70.028 68.868 -0.074 0.000 0.928 142 T HN -0.114 nan 8.240 nan 0.000 0.688 143 P HA -0.136 nan 4.420 nan 0.000 0.216 143 P C 1.297 178.334 177.300 -0.438 0.000 1.153 143 P CA 1.235 63.947 63.100 -0.647 0.000 0.858 143 P CB 0.184 31.523 31.700 -0.601 0.000 0.789 144 N N -0.297 118.239 118.700 -0.274 0.000 2.142 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 144 N C 2.004 177.407 175.510 -0.178 0.000 1.023 144 N CA 1.009 53.941 53.050 -0.197 0.000 0.852 144 N CB -0.683 37.721 38.487 -0.138 0.000 0.998 144 N HN 0.197 nan 8.380 nan 0.000 0.424 145 R N 1.063 121.468 120.500 -0.157 0.000 2.066 145 R HA 0.044 4.384 4.340 -0.001 0.000 0.232 145 R C 2.079 178.310 176.300 -0.115 0.000 1.131 145 R CA 1.459 57.515 56.100 -0.073 0.000 0.955 145 R CB -0.375 29.937 30.300 0.021 0.000 0.851 145 R HN 0.119 nan 8.270 nan 0.000 0.432 146 A N 1.130 123.707 122.820 -0.405 0.000 1.908 146 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 146 A C 2.027 179.445 177.584 -0.277 0.000 1.181 146 A CA 1.850 53.410 52.037 -0.796 0.000 0.627 146 A CB -0.466 17.678 19.000 -1.426 0.000 0.818 146 A HN 0.423 nan 8.150 nan 0.000 0.445 147 K N -0.686 119.611 120.400 -0.171 0.000 2.103 147 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 147 K C 2.309 178.898 176.600 -0.019 0.000 1.048 147 K CA 1.523 57.798 56.287 -0.021 0.000 0.930 147 K CB -0.189 32.285 32.500 -0.043 0.000 0.716 147 K HN 0.421 nan 8.250 nan 0.000 0.444 148 R N -0.291 120.160 120.500 -0.082 0.000 2.081 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 148 R C 2.473 178.806 176.300 0.056 0.000 1.131 148 R CA 1.394 57.411 56.100 -0.138 0.000 0.960 148 R CB -0.417 29.633 30.300 -0.416 0.000 0.856 148 R HN 0.316 nan 8.270 nan 0.000 0.436 149 G N 0.984 109.889 108.800 0.174 0.000 2.394 149 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 149 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 149 G C 1.459 176.503 174.900 0.240 0.000 1.165 149 G CA 0.293 45.538 45.100 0.242 0.000 0.784 149 G HN 0.131 nan 8.290 nan 0.000 0.535 150 I N 0.953 121.724 120.570 0.335 0.000 2.226 150 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 150 I C 2.943 179.197 176.117 0.229 0.000 1.100 150 I CA 1.407 62.931 61.300 0.373 0.000 1.374 150 I CB -0.309 37.858 38.000 0.279 0.000 1.057 150 I HN 0.077 nan 8.210 nan 0.000 0.413 151 T N -0.192 114.433 114.554 0.119 0.000 2.833 151 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 151 T C 1.865 176.570 174.700 0.008 0.000 1.054 151 T CA 1.879 64.013 62.100 0.057 0.000 1.135 151 T CB -0.283 68.595 68.868 0.017 0.000 0.869 151 T HN 0.384 nan 8.240 nan 0.000 0.466 152 T N 1.331 115.872 114.554 -0.022 0.000 2.777 152 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 152 T C 1.575 176.130 174.700 -0.242 0.000 1.040 152 T CA 0.925 62.921 62.100 -0.174 0.000 1.141 152 T CB -0.463 68.276 68.868 -0.214 0.000 0.868 152 T HN 0.395 nan 8.240 nan 0.000 0.444 153 F N 0.937 120.832 119.950 -0.091 0.000 2.186 153 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 153 F C 2.784 178.452 175.800 -0.220 0.000 1.090 153 F CA 0.662 58.575 58.000 -0.145 0.000 1.307 153 F CB -0.066 38.955 39.000 0.033 0.000 1.019 153 F HN -0.052 nan 8.300 nan 0.000 0.489 154 R N 0.137 120.705 120.500 0.114 0.000 2.073 154 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 154 R C 2.233 178.464 176.300 -0.115 0.000 1.134 154 R CA 2.074 58.215 56.100 0.068 0.000 0.952 154 R CB -0.425 29.938 30.300 0.106 0.000 0.850 154 R HN 0.343 nan 8.270 nan 0.000 0.433 155 T N -4.432 110.031 114.554 -0.153 0.000 3.037 155 T HA 0.176 4.525 4.350 -0.001 0.000 0.252 155 T C 1.293 175.819 174.700 -0.289 0.000 1.073 155 T CA 0.570 62.562 62.100 -0.180 0.000 1.091 155 T CB 0.649 69.456 68.868 -0.102 0.000 0.935 155 T HN 0.400 nan 8.240 nan 0.000 0.488 156 G N 1.768 110.336 108.800 -0.387 0.000 2.153 156 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.252 156 G C 0.241 174.913 174.900 -0.380 0.000 0.994 156 G CA 0.830 45.669 45.100 -0.435 0.000 0.698 156 G HN 1.259 nan 8.290 nan 0.000 0.521 157 T N -4.643 109.713 114.554 -0.330 0.000 2.888 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.288 157 T C 0.331 174.858 174.700 -0.289 0.000 1.063 157 T CA -0.522 61.411 62.100 -0.278 0.000 1.010 157 T CB 1.340 70.151 68.868 -0.094 0.000 1.214 157 T HN 0.304 nan 8.240 nan 0.000 0.533 158 W N 0.426 121.727 121.300 0.001 0.000 3.325 158 W HA 0.250 4.910 4.660 -0.000 0.000 0.370 158 W C 0.807 177.383 176.519 0.095 0.000 1.169 158 W CA -0.594 56.787 57.345 0.060 0.000 1.874 158 W CB 0.014 29.492 29.460 0.030 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.930 121.451 120.400 0.202 0.000 2.172 159 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 159 D C 2.184 178.547 176.300 0.105 0.000 0.999 159 D CA 1.783 55.863 54.000 0.133 0.000 0.856 159 D CB -0.616 40.220 40.800 0.061 0.000 0.934 159 D HN 0.230 nan 8.370 nan 0.000 0.453 160 A N -0.744 122.128 122.820 0.087 0.000 2.168 160 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 160 A C 1.298 178.753 177.584 -0.214 0.000 1.152 160 A CA 0.769 52.755 52.037 -0.085 0.000 0.716 160 A CB -0.434 18.461 19.000 -0.175 0.000 0.794 160 A HN 0.283 nan 8.150 nan 0.000 0.465 161 Y N -0.254 120.107 120.300 0.102 0.000 2.430 161 Y HA 0.193 4.742 4.550 -0.001 0.000 0.248 161 Y C 0.191 176.117 175.900 0.043 0.000 1.108 161 Y CA -0.211 57.936 58.100 0.078 0.000 1.264 161 Y CB 0.457 38.988 38.460 0.118 0.000 1.172 161 Y HN 0.136 nan 8.280 nan 0.000 0.520 162 K N 1.140 121.650 120.400 0.183 0.000 2.258 162 K HA 0.286 4.606 4.320 -0.001 0.000 0.284 162 K C -0.138 176.496 176.600 0.055 0.000 1.051 162 K CA 0.048 56.396 56.287 0.102 0.000 0.923 162 K CB 0.679 33.226 32.500 0.079 0.000 1.046 162 K HN 0.020 nan 8.250 nan 0.000 0.474 163 N N -0.062 118.660 118.700 0.037 0.000 2.567 163 N HA -0.138 4.601 4.740 -0.001 0.000 0.166 163 N C -0.183 175.335 175.510 0.014 0.000 1.657 163 N CA 0.712 53.772 53.050 0.017 0.000 3.123 163 N CB -0.976 37.515 38.487 0.006 0.000 1.426 163 N HN 0.389 nan 8.380 nan 0.000 1.056 164 L N 0.000 121.238 121.223 0.025 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.856 54.840 0.027 0.000 0.813 164 L CB 0.000 42.087 42.059 0.046 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502