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 3lle_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.309 55.300 0.014 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 S N 0.424 116.134 115.700 0.017 0.000 2.600 1 S HA 0.264 4.587 4.470 -0.245 0.000 0.265 1 S C 0.848 175.462 174.600 0.023 0.000 1.325 1 S CA -0.268 57.943 58.200 0.019 0.000 1.002 1 S CB 1.065 64.276 63.200 0.017 0.000 0.921 1 S HN 0.690 nan 8.310 nan 0.000 0.554 2 E N 0.433 120.648 120.200 0.025 0.000 2.147 2 E HA -0.171 4.032 4.350 -0.245 0.000 0.199 2 E C 1.745 178.363 176.600 0.030 0.000 1.005 2 E CA 1.105 57.523 56.400 0.029 0.000 0.810 2 E CB -0.540 29.179 29.700 0.032 0.000 0.736 2 E HN 0.710 nan 8.360 nan 0.000 0.460 3 L N 0.768 122.006 121.223 0.026 0.000 2.056 3 L HA -0.195 3.998 4.340 -0.245 0.000 0.207 3 L C 2.112 179.001 176.870 0.031 0.000 1.078 3 L CA 1.531 56.386 54.840 0.024 0.000 0.749 3 L CB -0.093 41.976 42.059 0.017 0.000 0.901 3 L HN 0.107 nan 8.230 nan 0.000 0.433 4 E N -0.292 119.925 120.200 0.029 0.000 2.072 4 E HA -0.213 3.989 4.350 -0.245 0.000 0.190 4 E C 2.134 178.756 176.600 0.036 0.000 0.982 4 E CA 0.960 57.378 56.400 0.031 0.000 0.803 4 E CB 0.085 29.799 29.700 0.024 0.000 0.755 4 E HN 0.439 nan 8.360 nan 0.000 0.453 5 K N 0.559 120.980 120.400 0.035 0.000 2.097 5 K HA -0.124 4.048 4.320 -0.245 0.000 0.206 5 K C 2.179 178.810 176.600 0.052 0.000 1.049 5 K CA 1.085 57.396 56.287 0.039 0.000 0.933 5 K CB -0.110 32.411 32.500 0.035 0.000 0.717 5 K HN 0.051 nan 8.250 nan 0.000 0.442 6 A N 1.031 123.883 122.820 0.053 0.000 1.898 6 A HA -0.098 4.075 4.320 -0.245 0.000 0.216 6 A C 2.377 180.013 177.584 0.086 0.000 1.181 6 A CA 1.206 53.282 52.037 0.065 0.000 0.620 6 A CB -0.567 18.463 19.000 0.051 0.000 0.819 6 A HN 0.055 nan 8.150 nan 0.000 0.442 7 V N -0.226 119.737 119.914 0.082 0.000 2.295 7 V HA -0.239 3.734 4.120 -0.245 0.000 0.246 7 V C 2.566 178.733 176.094 0.122 0.000 1.049 7 V CA 2.053 64.421 62.300 0.114 0.000 1.024 7 V CB -0.835 31.044 31.823 0.093 0.000 0.648 7 V HN 0.367 nan 8.190 nan 0.000 0.447 8 V N 0.301 120.263 119.914 0.080 0.000 2.407 8 V HA -0.245 3.727 4.120 -0.245 0.000 0.248 8 V C 2.693 178.841 176.094 0.091 0.000 1.055 8 V CA 1.917 64.255 62.300 0.063 0.000 1.049 8 V CB -1.142 30.703 31.823 0.037 0.000 0.662 8 V HN 0.560 nan 8.190 nan 0.000 0.455 9 A N -0.378 122.503 122.820 0.101 0.000 1.902 9 A HA -0.197 3.976 4.320 -0.245 0.000 0.217 9 A C 2.261 179.951 177.584 0.178 0.000 1.181 9 A CA 2.071 54.179 52.037 0.119 0.000 0.623 9 A CB -0.531 18.532 19.000 0.103 0.000 0.818 9 A HN 0.492 nan 8.150 nan 0.000 0.443 10 L N -0.308 121.044 121.223 0.215 0.000 2.017 10 L HA -0.155 4.038 4.340 -0.245 0.000 0.208 10 L C 2.412 179.544 176.870 0.435 0.000 1.073 10 L CA 1.580 56.619 54.840 0.332 0.000 0.745 10 L CB -0.276 41.978 42.059 0.325 0.000 0.894 10 L HN 0.444 nan 8.230 nan 0.000 0.432 11 I N -0.070 120.705 120.570 0.341 0.000 2.208 11 I HA -0.348 3.675 4.170 -0.245 0.000 0.245 11 I C 2.226 178.526 176.117 0.305 0.000 1.097 11 I CA 1.633 63.063 61.300 0.217 0.000 1.363 11 I CB -0.581 37.386 38.000 -0.056 0.000 1.051 11 I HN 0.411 nan 8.210 nan 0.000 0.413 12 D N 0.918 121.440 120.400 0.204 0.000 2.104 12 D HA -0.147 4.346 4.640 -0.245 0.000 0.194 12 D C 2.141 178.566 176.300 0.208 0.000 0.994 12 D CA 1.404 55.501 54.000 0.161 0.000 0.830 12 D CB -0.004 40.857 40.800 0.102 0.000 0.959 12 D HN 0.115 nan 8.370 nan 0.000 0.452 13 V N 0.339 120.397 119.914 0.241 0.000 2.453 13 V HA -0.144 3.829 4.120 -0.245 0.000 0.247 13 V C 2.277 178.529 176.094 0.263 0.000 1.048 13 V CA 1.439 63.895 62.300 0.260 0.000 1.049 13 V CB -0.784 31.202 31.823 0.272 0.000 0.672 13 V HN 0.196 nan 8.190 nan 0.000 0.457 14 F N 1.235 121.223 119.950 0.063 0.000 2.095 14 F HA -0.261 4.118 4.527 -0.247 0.000 0.298 14 F C 2.346 178.072 175.800 -0.123 0.000 1.104 14 F CA 2.349 60.240 58.000 -0.181 0.000 1.232 14 F CB -0.400 38.515 39.000 -0.142 0.000 0.987 14 F HN 0.249 nan 8.300 nan 0.000 0.475 15 H N -0.422 118.696 119.070 0.080 0.000 2.457 15 H HA -0.081 4.327 4.556 -0.246 0.000 0.294 15 H C 2.172 177.408 175.328 -0.153 0.000 1.064 15 H CA 1.560 57.562 56.048 -0.077 0.000 1.330 15 H CB -0.251 29.496 29.762 -0.025 0.000 1.395 15 H HN 0.407 nan 8.280 nan 0.000 0.541 16 Q N -0.694 119.108 119.800 0.002 0.000 2.197 16 Q HA -0.212 3.981 4.340 -0.245 0.000 0.207 16 Q C 1.108 176.833 176.000 -0.458 0.000 0.984 16 Q CA 1.729 57.421 55.803 -0.184 0.000 0.869 16 Q CB 0.001 28.656 28.738 -0.138 0.000 0.906 16 Q HN 0.608 nan 8.270 nan 0.000 0.426 17 Y N -0.978 119.187 120.300 -0.225 0.000 2.396 17 Y HA -0.046 4.357 4.550 -0.245 0.000 0.292 17 Y C 2.752 178.435 175.900 -0.363 0.000 1.128 17 Y CA 0.877 58.813 58.100 -0.273 0.000 1.194 17 Y CB -0.250 38.039 38.460 -0.285 0.000 1.124 17 Y HN 0.114 nan 8.280 nan 0.000 0.543 18 S N -0.547 114.873 115.700 -0.468 0.000 2.423 18 S HA -0.089 4.234 4.470 -0.245 0.000 0.231 18 S C 2.123 176.565 174.600 -0.263 0.000 1.014 18 S CA 1.089 58.992 58.200 -0.495 0.000 0.965 18 S CB -0.987 61.662 63.200 -0.919 0.000 0.785 18 S HN 0.404 nan 8.310 nan 0.000 0.495 19 G N 0.929 109.598 108.800 -0.218 0.000 2.848 19 G HA2 0.066 3.879 3.960 -0.245 0.000 0.208 19 G HA3 0.066 3.879 3.960 -0.245 0.000 0.208 19 G C 1.536 176.370 174.900 -0.110 0.000 1.152 19 G CA -0.202 44.821 45.100 -0.128 0.000 0.789 19 G HN 0.513 nan 8.290 nan 0.000 0.531 20 R N -0.168 120.254 120.500 -0.130 0.000 2.073 20 R HA 0.141 4.334 4.340 -0.245 0.000 0.229 20 R C 0.324 176.581 176.300 -0.072 0.000 1.120 20 R CA 0.844 56.879 56.100 -0.109 0.000 0.967 20 R CB 0.123 30.350 30.300 -0.122 0.000 0.862 20 R HN 0.354 nan 8.270 nan 0.000 0.436 21 E N -1.739 118.422 120.200 -0.064 0.000 2.408 21 E HA 0.363 4.566 4.350 -0.245 0.000 0.275 21 E C -0.317 176.265 176.600 -0.031 0.000 0.935 21 E CA -0.317 56.059 56.400 -0.041 0.000 0.775 21 E CB 2.179 31.858 29.700 -0.035 0.000 1.277 21 E HN 0.182 nan 8.360 nan 0.000 0.455 22 G N 2.248 111.039 108.800 -0.015 0.000 2.627 22 G HA2 -0.329 3.484 3.960 -0.245 0.000 0.312 22 G HA3 -0.329 3.484 3.960 -0.245 0.000 0.312 22 G C -0.063 174.843 174.900 0.010 0.000 1.299 22 G CA 0.401 45.500 45.100 -0.002 0.000 0.989 22 G HN 0.689 nan 8.290 nan 0.000 0.547 23 D N 1.221 121.635 120.400 0.023 0.000 2.520 23 D HA 0.074 4.567 4.640 -0.245 0.000 0.243 23 D C 1.624 177.957 176.300 0.055 0.000 1.160 23 D CA 0.367 54.402 54.000 0.058 0.000 0.877 23 D CB 0.469 41.309 40.800 0.066 0.000 1.150 23 D HN 0.469 nan 8.370 nan 0.000 0.494 24 K N 2.577 123.035 120.400 0.096 0.000 2.432 24 K HA -0.047 4.125 4.320 -0.245 0.000 0.196 24 K C 0.915 177.457 176.600 -0.097 0.000 1.038 24 K CA 0.524 56.811 56.287 -0.001 0.000 0.986 24 K CB 0.366 32.861 32.500 -0.008 0.000 0.782 24 K HN 0.552 nan 8.250 nan 0.000 0.485 25 H N 0.058 119.165 119.070 0.062 0.000 2.672 25 H HA 0.213 4.621 4.556 -0.246 0.000 0.277 25 H C -0.304 175.130 175.328 0.176 0.000 1.074 25 H CA 0.079 56.202 56.048 0.125 0.000 1.173 25 H CB 0.717 30.579 29.762 0.167 0.000 1.558 25 H HN -0.021 nan 8.280 nan 0.000 0.539 26 K N 1.148 121.636 120.400 0.146 0.000 2.385 26 K HA 0.452 4.624 4.320 -0.245 0.000 0.248 26 K C -0.787 175.759 176.600 -0.089 0.000 0.955 26 K CA -0.756 55.603 56.287 0.120 0.000 0.816 26 K CB 2.814 35.386 32.500 0.120 0.000 1.250 26 K HN -0.073 nan 8.250 nan 0.000 0.434 27 L N 3.286 124.435 121.223 -0.122 0.000 2.278 27 L HA 0.288 4.481 4.340 -0.245 0.000 0.287 27 L C 0.374 177.201 176.870 -0.071 0.000 1.072 27 L CA -0.467 54.271 54.840 -0.170 0.000 0.819 27 L CB 0.324 42.255 42.059 -0.213 0.000 1.176 27 L HN 0.597 nan 8.230 nan 0.000 0.435 28 K N 2.753 123.117 120.400 -0.061 0.000 2.155 28 K HA 0.321 4.494 4.320 -0.245 0.000 0.237 28 K C 0.471 177.045 176.600 -0.043 0.000 1.040 28 K CA -0.714 55.550 56.287 -0.037 0.000 0.912 28 K CB 1.027 33.511 32.500 -0.027 0.000 1.137 28 K HN 0.292 nan 8.250 nan 0.000 0.498 29 K N 0.253 120.632 120.400 -0.034 0.000 2.074 29 K HA -0.195 3.978 4.320 -0.245 0.000 0.209 29 K C 2.258 178.840 176.600 -0.030 0.000 1.048 29 K CA 2.252 58.518 56.287 -0.036 0.000 0.926 29 K CB -0.311 32.173 32.500 -0.027 0.000 0.713 29 K HN 0.760 nan 8.250 nan 0.000 0.444 30 S N 0.957 116.646 115.700 -0.018 0.000 2.423 30 S HA -0.137 4.186 4.470 -0.245 0.000 0.231 30 S C 1.766 176.372 174.600 0.010 0.000 1.014 30 S CA 1.013 59.211 58.200 -0.005 0.000 0.965 30 S CB -0.140 63.059 63.200 -0.003 0.000 0.785 30 S HN 0.312 nan 8.310 nan 0.000 0.495 31 E N 0.984 121.184 120.200 -0.001 0.000 2.112 31 E HA 0.121 4.324 4.350 -0.245 0.000 0.190 31 E C 2.094 178.688 176.600 -0.010 0.000 0.979 31 E CA 0.642 57.065 56.400 0.039 0.000 0.814 31 E CB -0.255 29.436 29.700 -0.016 0.000 0.762 31 E HN 0.380 nan 8.360 nan 0.000 0.460 32 L N 1.581 122.760 121.223 -0.074 0.000 2.046 32 L HA -0.215 3.978 4.340 -0.245 0.000 0.208 32 L C 2.502 179.312 176.870 -0.101 0.000 1.077 32 L CA 1.525 56.295 54.840 -0.117 0.000 0.747 32 L CB -0.201 41.788 42.059 -0.118 0.000 0.896 32 L HN 0.083 nan 8.230 nan 0.000 0.432 33 K N -0.272 120.094 120.400 -0.057 0.000 2.009 33 K HA -0.230 3.942 4.320 -0.245 0.000 0.210 33 K C 1.910 178.492 176.600 -0.030 0.000 1.049 33 K CA 1.736 58.005 56.287 -0.031 0.000 0.929 33 K CB 0.023 32.517 32.500 -0.009 0.000 0.714 33 K HN 0.307 nan 8.250 nan 0.000 0.440 34 E N 0.929 121.127 120.200 -0.003 0.000 2.077 34 E HA -0.220 3.983 4.350 -0.245 0.000 0.193 34 E C 2.129 178.622 176.600 -0.178 0.000 0.989 34 E CA 1.008 57.440 56.400 0.052 0.000 0.800 34 E CB -0.346 29.509 29.700 0.259 0.000 0.746 34 E HN 0.394 nan 8.360 nan 0.000 0.452 35 L N 0.705 121.575 121.223 -0.589 0.000 2.017 35 L HA -0.165 4.028 4.340 -0.245 0.000 0.208 35 L C 2.433 179.105 176.870 -0.329 0.000 1.073 35 L CA 1.117 55.340 54.840 -1.028 0.000 0.745 35 L CB -0.175 41.349 42.059 -0.891 0.000 0.894 35 L HN 0.059 nan 8.230 nan 0.000 0.432 36 I N 0.093 120.586 120.570 -0.127 0.000 2.179 36 I HA -0.308 3.715 4.170 -0.245 0.000 0.242 36 I C 2.059 178.189 176.117 0.022 0.000 1.088 36 I CA 1.218 62.533 61.300 0.026 0.000 1.357 36 I CB -0.422 37.622 38.000 0.075 0.000 1.051 36 I HN 0.385 nan 8.210 nan 0.000 0.409 37 N N 0.762 119.461 118.700 -0.001 0.000 2.216 37 N HA -0.116 4.476 4.740 -0.245 0.000 0.183 37 N C 1.533 177.060 175.510 0.029 0.000 1.017 37 N CA 1.085 54.147 53.050 0.020 0.000 0.861 37 N CB -0.369 38.131 38.487 0.021 0.000 0.986 37 N HN 0.321 nan 8.380 nan 0.000 0.428 38 N N 0.505 119.220 118.700 0.025 0.000 2.336 38 N HA -0.017 4.576 4.740 -0.245 0.000 0.177 38 N C 0.826 176.385 175.510 0.081 0.000 1.018 38 N CA 0.773 53.867 53.050 0.073 0.000 0.878 38 N CB 0.172 38.752 38.487 0.154 0.000 0.997 38 N HN 0.279 nan 8.380 nan 0.000 0.433 39 E N -0.272 119.954 120.200 0.045 0.000 2.490 39 E HA 0.236 4.438 4.350 -0.245 0.000 0.209 39 E C 0.569 177.252 176.600 0.139 0.000 0.971 39 E CA 0.064 56.520 56.400 0.094 0.000 0.988 39 E CB 0.901 30.635 29.700 0.057 0.000 1.029 39 E HN 0.247 nan 8.360 nan 0.000 0.496 40 L N 1.868 123.171 121.223 0.132 0.000 3.141 40 L HA 0.170 4.363 4.340 -0.245 0.000 0.267 40 L C 1.595 178.595 176.870 0.215 0.000 1.281 40 L CA 0.010 54.972 54.840 0.204 0.000 1.037 40 L CB 0.315 42.467 42.059 0.155 0.000 1.407 40 L HN -0.038 nan 8.230 nan 0.000 0.566 41 S N -2.193 113.593 115.700 0.143 0.000 2.447 41 S HA -0.174 4.149 4.470 -0.245 0.000 0.233 41 S C 1.529 176.072 174.600 -0.096 0.000 1.006 41 S CA 0.953 59.157 58.200 0.007 0.000 0.957 41 S CB -0.269 62.893 63.200 -0.063 0.000 0.773 41 S HN 0.547 nan 8.310 nan 0.000 0.507 42 H N -0.648 118.469 119.070 0.078 0.000 2.482 42 H HA 0.317 4.732 4.556 -0.236 0.000 0.286 42 H C 1.055 176.272 175.328 -0.184 0.000 1.017 42 H CA 1.363 57.369 56.048 -0.071 0.000 1.322 42 H CB -0.124 29.554 29.762 -0.140 0.000 1.426 42 H HN 0.485 nan 8.280 nan 0.000 0.546 43 F N -0.452 119.542 119.950 0.074 0.000 2.582 43 F HA 0.264 4.640 4.527 -0.251 0.000 0.290 43 F C 0.244 176.041 175.800 -0.004 0.000 1.115 43 F CA 0.339 58.349 58.000 0.015 0.000 1.445 43 F CB 0.715 39.702 39.000 -0.022 0.000 1.126 43 F HN -0.096 nan 8.300 nan 0.000 0.574 44 L N -0.628 120.699 121.223 0.174 0.000 2.424 44 L HA 0.324 4.517 4.340 -0.245 0.000 0.258 44 L C -0.420 176.489 176.870 0.064 0.000 0.995 44 L CA -1.065 53.843 54.840 0.114 0.000 0.821 44 L CB 2.213 44.359 42.059 0.146 0.000 1.383 44 L HN -0.238 nan 8.230 nan 0.000 0.410 45 E N 1.327 121.555 120.200 0.047 0.000 2.413 45 E HA 0.011 4.214 4.350 -0.245 0.000 0.263 45 E C -0.393 176.226 176.600 0.032 0.000 1.015 45 E CA 0.033 56.448 56.400 0.026 0.000 0.916 45 E CB 0.830 30.544 29.700 0.023 0.000 0.947 45 E HN 0.403 nan 8.360 nan 0.000 0.440 46 E N 2.317 122.527 120.200 0.016 0.000 2.452 46 E HA -0.046 4.157 4.350 -0.245 0.000 0.261 46 E C -0.646 175.967 176.600 0.021 0.000 0.987 46 E CA 0.068 56.479 56.400 0.017 0.000 0.926 46 E CB 0.475 30.179 29.700 0.007 0.000 0.934 46 E HN 0.314 nan 8.360 nan 0.000 0.452 47 I N 5.213 125.797 120.570 0.023 0.000 2.315 47 I HA 0.101 4.124 4.170 -0.245 0.000 0.291 47 I C 0.917 177.043 176.117 0.014 0.000 1.006 47 I CA -0.030 61.282 61.300 0.020 0.000 1.265 47 I CB 1.112 39.124 38.000 0.020 0.000 1.387 47 I HN 0.522 nan 8.210 nan 0.000 0.475 48 K N 4.003 124.411 120.400 0.012 0.000 2.425 48 K HA 0.220 4.393 4.320 -0.245 0.000 0.201 48 K C -0.149 176.455 176.600 0.008 0.000 1.128 48 K CA -0.019 56.274 56.287 0.009 0.000 1.000 48 K CB 0.755 33.260 32.500 0.008 0.000 0.961 48 K HN 0.473 nan 8.250 nan 0.000 0.555 49 E N 1.362 121.567 120.200 0.008 0.000 2.179 49 E HA 0.050 4.253 4.350 -0.245 0.000 0.275 49 E C 0.286 176.889 176.600 0.005 0.000 0.945 49 E CA -0.181 56.223 56.400 0.006 0.000 0.792 49 E CB 2.019 31.723 29.700 0.007 0.000 1.125 49 E HN -0.062 nan 8.360 nan 0.000 0.397 50 Q N 2.523 122.324 119.800 0.003 0.000 2.077 50 Q HA -0.249 3.944 4.340 -0.245 0.000 0.206 50 Q C 1.769 177.769 176.000 0.000 0.000 0.989 50 Q CA 2.188 57.992 55.803 0.001 0.000 0.853 50 Q CB -0.048 28.690 28.738 0.000 0.000 0.907 50 Q HN 0.698 nan 8.270 nan 0.000 0.418 51 E N -0.811 119.391 120.200 0.002 0.000 2.160 51 E HA -0.167 4.036 4.350 -0.245 0.000 0.195 51 E C 1.680 178.283 176.600 0.005 0.000 0.991 51 E CA 1.704 58.106 56.400 0.003 0.000 0.810 51 E CB -0.067 29.636 29.700 0.005 0.000 0.742 51 E HN 0.320 nan 8.360 nan 0.000 0.466 52 V N 1.163 121.081 119.914 0.007 0.000 2.453 52 V HA -0.193 3.780 4.120 -0.245 0.000 0.247 52 V C 2.633 178.730 176.094 0.005 0.000 1.048 52 V CA 1.403 63.709 62.300 0.011 0.000 1.049 52 V CB -0.102 31.730 31.823 0.016 0.000 0.672 52 V HN 0.199 nan 8.190 nan 0.000 0.457 53 V N 0.080 119.993 119.914 -0.002 0.000 2.358 53 V HA -0.223 3.750 4.120 -0.245 0.000 0.246 53 V C 2.263 178.344 176.094 -0.022 0.000 1.047 53 V CA 1.966 64.257 62.300 -0.015 0.000 1.035 53 V CB -0.866 30.947 31.823 -0.018 0.000 0.658 53 V HN 0.463 nan 8.190 nan 0.000 0.452 54 D N 0.465 120.857 120.400 -0.013 0.000 2.116 54 D HA -0.222 4.271 4.640 -0.245 0.000 0.193 54 D C 2.145 178.438 176.300 -0.012 0.000 0.998 54 D CA 1.886 55.878 54.000 -0.012 0.000 0.836 54 D CB -0.249 40.548 40.800 -0.006 0.000 0.951 54 D HN 0.423 nan 8.370 nan 0.000 0.449 55 K N 0.519 120.916 120.400 -0.004 0.000 2.097 55 K HA -0.054 4.119 4.320 -0.245 0.000 0.205 55 K C 1.902 178.501 176.600 -0.001 0.000 1.050 55 K CA 0.620 56.908 56.287 0.003 0.000 0.938 55 K CB -0.289 32.218 32.500 0.012 0.000 0.718 55 K HN -0.047 nan 8.250 nan 0.000 0.442 56 V N 0.936 120.844 119.914 -0.009 0.000 2.295 56 V HA -0.264 3.709 4.120 -0.245 0.000 0.246 56 V C 2.388 178.434 176.094 -0.081 0.000 1.049 56 V CA 2.104 64.386 62.300 -0.030 0.000 1.024 56 V CB -0.496 31.297 31.823 -0.050 0.000 0.648 56 V HN 0.460 nan 8.190 nan 0.000 0.447 57 M N 0.274 119.826 119.600 -0.079 0.000 2.117 57 M HA -0.175 4.158 4.480 -0.245 0.000 0.262 57 M C 2.065 178.339 176.300 -0.043 0.000 1.065 57 M CA 2.032 57.285 55.300 -0.079 0.000 1.114 57 M CB -0.644 31.921 32.600 -0.058 0.000 1.361 57 M HN 0.427 nan 8.290 nan 0.000 0.408 58 E N -1.364 118.822 120.200 -0.023 0.000 2.110 58 E HA -0.179 4.024 4.350 -0.245 0.000 0.193 58 E C 1.457 178.058 176.600 0.001 0.000 0.988 58 E CA 1.774 58.170 56.400 -0.007 0.000 0.804 58 E CB -0.062 29.637 29.700 -0.001 0.000 0.745 58 E HN 0.573 nan 8.360 nan 0.000 0.458 59 T N 1.243 115.800 114.554 0.005 0.000 2.867 59 T HA -0.119 4.083 4.350 -0.245 0.000 0.268 59 T C 1.663 176.381 174.700 0.030 0.000 1.057 59 T CA 1.348 63.463 62.100 0.025 0.000 1.136 59 T CB -0.095 68.801 68.868 0.047 0.000 0.874 59 T HN 0.259 nan 8.240 nan 0.000 0.466 60 L N -0.113 121.115 121.223 0.008 0.000 2.513 60 L HA 0.454 4.646 4.340 -0.245 0.000 0.222 60 L C 0.541 177.417 176.870 0.010 0.000 1.096 60 L CA 0.343 55.193 54.840 0.017 0.000 0.857 60 L CB -0.600 41.440 42.059 -0.033 0.000 1.026 60 L HN -0.144 nan 8.230 nan 0.000 0.469 61 D N 0.219 120.619 120.400 0.001 0.000 2.508 61 D HA 0.124 4.616 4.640 -0.245 0.000 0.224 61 D C 0.962 177.271 176.300 0.014 0.000 1.171 61 D CA 0.250 54.255 54.000 0.008 0.000 1.006 61 D CB 0.487 41.289 40.800 0.002 0.000 1.073 61 D HN 0.205 nan 8.370 nan 0.000 0.513 62 S N 1.947 117.658 115.700 0.019 0.000 2.423 62 S HA -0.147 4.176 4.470 -0.245 0.000 0.231 62 S C 1.330 175.940 174.600 0.016 0.000 1.014 62 S CA 1.049 59.259 58.200 0.017 0.000 0.965 62 S CB -0.007 63.203 63.200 0.016 0.000 0.785 62 S HN 0.714 nan 8.310 nan 0.000 0.495 63 D N -0.177 120.234 120.400 0.019 0.000 2.367 63 D HA 0.198 4.691 4.640 -0.245 0.000 0.207 63 D C 1.255 177.564 176.300 0.015 0.000 1.034 63 D CA 0.843 54.853 54.000 0.018 0.000 0.861 63 D CB -0.438 40.375 40.800 0.021 0.000 0.943 63 D HN 0.368 nan 8.370 nan 0.000 0.515 64 G N 1.658 110.467 108.800 0.015 0.000 2.157 64 G HA2 -0.274 3.539 3.960 -0.245 0.000 0.239 64 G HA3 -0.274 3.539 3.960 -0.245 0.000 0.239 64 G C 0.506 175.413 174.900 0.012 0.000 0.982 64 G CA 0.446 45.553 45.100 0.012 0.000 0.650 64 G HN 0.519 nan 8.290 nan 0.000 0.527 65 D N 0.119 120.529 120.400 0.016 0.000 2.349 65 D HA 0.367 4.860 4.640 -0.245 0.000 0.224 65 D C 1.853 178.161 176.300 0.014 0.000 1.029 65 D CA 0.774 54.784 54.000 0.017 0.000 0.879 65 D CB -0.570 40.243 40.800 0.023 0.000 0.906 65 D HN 1.603 nan 8.370 nan 0.000 0.528 66 G N -0.507 108.299 108.800 0.010 0.000 2.176 66 G HA2 -0.252 3.560 3.960 -0.245 0.000 0.253 66 G HA3 -0.252 3.560 3.960 -0.245 0.000 0.253 66 G C 0.011 174.912 174.900 0.002 0.000 0.979 66 G CA 0.260 45.362 45.100 0.004 0.000 0.641 66 G HN 0.492 nan 8.290 nan 0.000 0.530 67 E N -1.325 118.883 120.200 0.012 0.000 2.416 67 E HA 0.510 4.713 4.350 -0.245 0.000 0.273 67 E C -0.928 175.695 176.600 0.039 0.000 0.935 67 E CA -0.632 55.778 56.400 0.018 0.000 0.784 67 E CB 2.197 31.914 29.700 0.028 0.000 1.301 67 E HN 0.272 nan 8.360 nan 0.000 0.454 68 C N 2.947 122.281 119.300 0.056 0.000 2.239 68 C HA 0.296 4.609 4.460 -0.245 0.000 0.323 68 C C -0.245 174.888 174.990 0.238 0.000 1.205 68 C CA -0.547 58.539 59.018 0.115 0.000 1.584 68 C CB -1.369 26.428 27.740 0.096 0.000 2.201 68 C HN 0.692 nan 8.230 nan 0.000 0.475 69 D N 2.971 123.499 120.400 0.212 0.000 2.451 69 D HA 0.088 4.581 4.640 -0.245 0.000 0.259 69 D C 0.789 177.202 176.300 0.188 0.000 1.201 69 D CA -0.795 53.363 54.000 0.263 0.000 1.028 69 D CB 0.180 41.080 40.800 0.166 0.000 1.095 69 D HN 0.398 nan 8.370 nan 0.000 0.539 70 F N -0.305 119.536 119.950 -0.181 0.000 2.102 70 F HA -0.141 4.239 4.527 -0.246 0.000 0.298 70 F C 2.512 178.233 175.800 -0.131 0.000 1.105 70 F CA 1.915 59.599 58.000 -0.527 0.000 1.239 70 F CB -0.275 38.357 39.000 -0.613 0.000 0.991 70 F HN 0.487 nan 8.300 nan 0.000 0.474 71 Q N 0.213 119.994 119.800 -0.031 0.000 2.077 71 Q HA -0.286 3.906 4.340 -0.245 0.000 0.206 71 Q C 2.046 177.998 176.000 -0.081 0.000 0.989 71 Q CA 2.415 58.177 55.803 -0.070 0.000 0.853 71 Q CB -0.238 28.509 28.738 0.015 0.000 0.907 71 Q HN 0.582 nan 8.270 nan 0.000 0.418 72 E N -0.541 119.659 120.200 -0.001 0.000 2.106 72 E HA -0.162 4.041 4.350 -0.245 0.000 0.192 72 E C 1.677 178.325 176.600 0.079 0.000 0.984 72 E CA 0.895 57.318 56.400 0.039 0.000 0.806 72 E CB -0.191 29.550 29.700 0.069 0.000 0.750 72 E HN 0.348 nan 8.360 nan 0.000 0.458 73 F N 1.213 121.107 119.950 -0.093 0.000 2.134 73 F HA -0.217 4.164 4.527 -0.244 0.000 0.299 73 F C 2.068 177.784 175.800 -0.139 0.000 1.097 73 F CA 1.256 59.229 58.000 -0.045 0.000 1.264 73 F CB 0.010 38.972 39.000 -0.064 0.000 1.001 73 F HN -0.038 nan 8.300 nan 0.000 0.479 74 M N 0.320 119.687 119.600 -0.388 0.000 2.117 74 M HA -0.113 4.220 4.480 -0.245 0.000 0.262 74 M C 2.562 178.683 176.300 -0.297 0.000 1.065 74 M CA 1.612 56.638 55.300 -0.457 0.000 1.114 74 M CB -1.964 30.374 32.600 -0.438 0.000 1.361 74 M HN 0.301 nan 8.290 nan 0.000 0.408 75 A N -0.341 122.376 122.820 -0.171 0.000 1.940 75 A HA -0.212 3.960 4.320 -0.245 0.000 0.219 75 A C 2.101 179.640 177.584 -0.075 0.000 1.176 75 A CA 1.416 53.395 52.037 -0.097 0.000 0.631 75 A CB -1.089 17.889 19.000 -0.036 0.000 0.814 75 A HN 0.428 nan 8.150 nan 0.000 0.446 76 F N 0.824 120.640 119.950 -0.223 0.000 2.126 76 F HA -0.160 4.223 4.527 -0.240 0.000 0.299 76 F C 2.253 177.862 175.800 -0.319 0.000 1.096 76 F CA 1.825 59.688 58.000 -0.228 0.000 1.255 76 F CB -0.474 38.406 39.000 -0.200 0.000 0.997 76 F HN 0.028 nan 8.300 nan 0.000 0.479 77 V N 0.512 120.077 119.914 -0.582 0.000 2.332 77 V HA -0.325 3.647 4.120 -0.245 0.000 0.248 77 V C 2.756 178.586 176.094 -0.439 0.000 1.055 77 V CA 1.840 63.751 62.300 -0.649 0.000 1.038 77 V CB -1.627 29.820 31.823 -0.627 0.000 0.651 77 V HN 0.485 nan 8.190 nan 0.000 0.450 78 A N -0.574 122.070 122.820 -0.294 0.000 1.902 78 A HA -0.238 3.935 4.320 -0.245 0.000 0.217 78 A C 2.267 179.768 177.584 -0.138 0.000 1.181 78 A CA 2.144 54.082 52.037 -0.166 0.000 0.623 78 A CB -0.529 18.399 19.000 -0.119 0.000 0.818 78 A HN 0.436 nan 8.150 nan 0.000 0.443 79 M N 0.693 120.183 119.600 -0.182 0.000 2.117 79 M HA -0.120 4.212 4.480 -0.245 0.000 0.262 79 M C 2.020 178.221 176.300 -0.164 0.000 1.065 79 M CA 2.207 57.429 55.300 -0.131 0.000 1.114 79 M CB -0.647 31.892 32.600 -0.103 0.000 1.361 79 M HN 0.644 nan 8.290 nan 0.000 0.408 80 I N -1.780 118.588 120.570 -0.336 0.000 3.111 80 I HA -0.053 3.970 4.170 -0.245 0.000 0.272 80 I C 1.454 177.544 176.117 -0.044 0.000 1.268 80 I CA 1.379 62.527 61.300 -0.253 0.000 1.467 80 I CB -0.863 36.855 38.000 -0.469 0.000 1.087 80 I HN 0.273 nan 8.210 nan 0.000 0.467 81 T N -3.530 110.978 114.554 -0.076 0.000 3.086 81 T HA 0.147 4.350 4.350 -0.245 0.000 0.250 81 T C 1.405 176.131 174.700 0.043 0.000 1.074 81 T CA 0.460 62.574 62.100 0.023 0.000 0.988 81 T CB -0.380 68.449 68.868 -0.065 0.000 0.988 81 T HN 0.264 nan 8.240 nan 0.000 0.530 82 T N 2.325 116.934 114.554 0.092 0.000 2.759 82 T HA -0.027 4.176 4.350 -0.245 0.000 0.269 82 T C 2.280 177.080 174.700 0.167 0.000 1.042 82 T CA 1.467 63.669 62.100 0.171 0.000 1.140 82 T CB -0.615 68.310 68.868 0.095 0.000 0.864 82 T HN 0.648 nan 8.240 nan 0.000 0.455 83 A N 0.125 123.017 122.820 0.120 0.000 2.168 83 A HA -0.000 4.173 4.320 -0.245 0.000 0.215 83 A C 2.508 180.224 177.584 0.220 0.000 1.152 83 A CA 0.794 52.924 52.037 0.156 0.000 0.716 83 A CB -0.953 18.132 19.000 0.142 0.000 0.794 83 A HN 0.660 nan 8.150 nan 0.000 0.465 84 C N -1.140 118.221 119.300 0.103 0.000 2.467 84 C HA -0.004 4.308 4.460 -0.245 0.000 0.279 84 C C 2.395 177.506 174.990 0.203 0.000 1.347 84 C CA 0.625 59.742 59.018 0.166 0.000 1.748 84 C CB -1.430 26.356 27.740 0.078 0.000 1.977 84 C HN 0.675 nan 8.230 nan 0.000 0.501 85 H N 1.253 120.478 119.070 0.259 0.000 2.387 85 H HA -0.092 4.322 4.556 -0.236 0.000 0.299 85 H C 2.097 177.519 175.328 0.156 0.000 1.090 85 H CA 1.235 57.404 56.048 0.203 0.000 1.332 85 H CB -0.426 29.371 29.762 0.058 0.000 1.386 85 H HN 0.641 nan 8.280 nan 0.000 0.516 86 E N 0.348 120.592 120.200 0.074 0.000 2.160 86 E HA -0.143 4.060 4.350 -0.245 0.000 0.195 86 E C 1.713 178.147 176.600 -0.277 0.000 0.991 86 E CA 0.725 57.025 56.400 -0.167 0.000 0.810 86 E CB -0.179 29.302 29.700 -0.365 0.000 0.742 86 E HN 0.439 nan 8.360 nan 0.000 0.466 87 F N -0.850 119.136 119.950 0.059 0.000 2.558 87 F HA -0.024 4.344 4.527 -0.266 0.000 0.298 87 F C 1.705 177.423 175.800 -0.137 0.000 1.119 87 F CA 0.467 58.434 58.000 -0.056 0.000 1.451 87 F CB -0.050 38.875 39.000 -0.125 0.000 1.091 87 F HN -0.044 nan 8.300 nan 0.000 0.563 88 F N 0.186 120.206 119.950 0.117 0.000 2.615 88 F HA 0.033 4.562 4.527 0.002 0.000 0.297 88 F C 1.583 177.412 175.800 0.050 0.000 1.124 88 F CA 0.128 58.176 58.000 0.080 0.000 1.451 88 F CB -0.297 38.751 39.000 0.081 0.000 1.103 88 F HN -0.085 nan 8.300 nan 0.000 0.569 89 E N 0.000 120.305 120.200 0.175 0.000 2.725 89 E HA 0.000 4.203 4.350 -0.245 0.000 0.291 89 E CA 0.000 56.460 56.400 0.100 0.000 0.976 89 E CB 0.000 29.734 29.700 0.056 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440