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 2q5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLSELQSHI KEFDYAPEQS EHYFFKLIEE VGELSESIRK GKSGQPTLDE DATA SEQUENCE LKGSVAEELY DVLYYVCALA NIHGVNLEKT RELKEVLNKV KYNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 K N 3.048 123.483 120.400 0.057 0.000 2.328 2 K HA 0.569 4.889 4.320 0.000 0.000 0.246 2 K C 0.498 177.107 176.600 0.014 0.000 0.955 2 K CA -0.826 55.478 56.287 0.030 0.000 0.817 2 K CB 2.514 35.026 32.500 0.020 0.000 1.208 2 K HN 0.625 nan 8.250 nan 0.000 0.432 3 L N 0.528 121.748 121.223 -0.005 0.000 2.017 3 L HA -0.189 4.151 4.340 0.000 0.000 0.208 3 L C 2.171 179.012 176.870 -0.049 0.000 1.073 3 L CA 1.444 56.270 54.840 -0.023 0.000 0.745 3 L CB -0.227 41.817 42.059 -0.025 0.000 0.894 3 L HN 0.694 nan 8.230 nan 0.000 0.432 4 S N -0.404 115.263 115.700 -0.055 0.000 2.368 4 S HA -0.213 4.257 4.470 0.000 0.000 0.225 4 S C 1.781 176.305 174.600 -0.127 0.000 1.030 4 S CA 1.726 59.874 58.200 -0.086 0.000 0.999 4 S CB -0.172 62.983 63.200 -0.075 0.000 0.844 4 S HN 0.588 nan 8.310 nan 0.000 0.459 5 E N 0.729 120.865 120.200 -0.108 0.000 2.072 5 E HA -0.124 4.226 4.350 0.000 0.000 0.190 5 E C 2.167 178.682 176.600 -0.141 0.000 0.982 5 E CA 0.915 57.199 56.400 -0.192 0.000 0.803 5 E CB -0.473 29.196 29.700 -0.052 0.000 0.755 5 E HN 0.381 nan 8.360 nan 0.000 0.453 6 L N 1.459 122.685 121.223 0.005 0.000 1.989 6 L HA -0.212 4.128 4.340 0.000 0.000 0.211 6 L C 2.547 179.385 176.870 -0.054 0.000 1.071 6 L CA 2.028 56.900 54.840 0.054 0.000 0.749 6 L CB -0.749 41.332 42.059 0.037 0.000 0.890 6 L HN 0.165 nan 8.230 nan 0.000 0.431 7 Q N -1.140 118.587 119.800 -0.121 0.000 2.045 7 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 7 Q C 2.447 178.316 176.000 -0.217 0.000 0.991 7 Q CA 2.311 58.005 55.803 -0.182 0.000 0.851 7 Q CB -0.374 28.266 28.738 -0.162 0.000 0.911 7 Q HN 0.637 nan 8.270 nan 0.000 0.418 8 S N -0.699 114.862 115.700 -0.231 0.000 2.382 8 S HA -0.177 4.293 4.470 0.000 0.000 0.228 8 S C 1.740 176.202 174.600 -0.230 0.000 1.027 8 S CA 0.964 59.000 58.200 -0.274 0.000 0.991 8 S CB -0.156 62.849 63.200 -0.325 0.000 0.823 8 S HN 0.440 nan 8.310 nan 0.000 0.469 9 H N 0.826 119.856 119.070 -0.068 0.000 2.389 9 H HA 0.087 4.643 4.556 0.000 0.000 0.299 9 H C 2.164 177.453 175.328 -0.065 0.000 1.081 9 H CA 1.405 57.459 56.048 0.011 0.000 1.345 9 H CB -0.464 29.354 29.762 0.094 0.000 1.393 9 H HN 0.438 nan 8.280 nan 0.000 0.520 10 I N 0.658 121.149 120.570 -0.132 0.000 2.202 10 I HA -0.239 3.931 4.170 0.000 0.000 0.242 10 I C 2.595 178.286 176.117 -0.711 0.000 1.091 10 I CA 1.046 61.975 61.300 -0.618 0.000 1.368 10 I CB -0.204 37.457 38.000 -0.565 0.000 1.058 10 I HN 0.092 nan 8.210 nan 0.000 0.410 11 K N 1.080 121.242 120.400 -0.397 0.000 2.160 11 K HA -0.233 4.088 4.320 0.000 0.000 0.206 11 K C 1.879 178.351 176.600 -0.214 0.000 1.047 11 K CA 1.519 57.618 56.287 -0.313 0.000 0.930 11 K CB 0.009 32.288 32.500 -0.370 0.000 0.720 11 K HN 0.378 nan 8.250 nan 0.000 0.450 12 E N -0.722 119.384 120.200 -0.157 0.000 2.153 12 E HA -0.187 4.164 4.350 0.000 0.000 0.194 12 E C 1.468 178.138 176.600 0.116 0.000 0.988 12 E CA 1.519 57.931 56.400 0.021 0.000 0.811 12 E CB -0.029 29.769 29.700 0.163 0.000 0.746 12 E HN 0.536 nan 8.360 nan 0.000 0.466 13 F N -1.489 118.529 119.950 0.114 0.000 2.746 13 F HA 0.384 4.911 4.527 0.000 0.000 0.313 13 F C 0.126 176.031 175.800 0.174 0.000 1.095 13 F CA -0.632 57.447 58.000 0.131 0.000 1.224 13 F CB 0.689 39.764 39.000 0.124 0.000 1.060 13 F HN -0.293 nan 8.300 nan 0.000 0.584 14 D N 0.539 120.841 120.400 -0.163 0.000 2.429 14 D HA 0.186 4.826 4.640 0.000 0.000 0.255 14 D C -1.992 174.417 176.300 0.181 0.000 1.257 14 D CA -0.198 53.863 54.000 0.101 0.000 0.890 14 D CB 0.343 41.260 40.800 0.195 0.000 1.267 14 D HN 0.218 nan 8.370 nan 0.000 0.521 15 Y N 1.844 122.179 120.300 0.058 0.000 2.317 15 Y HA 0.581 5.131 4.550 0.000 0.000 0.329 15 Y C -1.607 174.344 175.900 0.084 0.000 1.101 15 Y CA -0.911 57.198 58.100 0.014 0.000 1.228 15 Y CB 1.351 39.763 38.460 -0.080 0.000 1.123 15 Y HN 0.295 nan 8.280 nan 0.000 0.457 16 A N 8.459 131.203 122.820 -0.127 0.000 2.709 16 A HA 0.481 4.801 4.320 0.000 0.000 0.332 16 A C -2.328 175.102 177.584 -0.256 0.000 1.241 16 A CA -1.453 50.496 52.037 -0.146 0.000 0.782 16 A CB 0.462 19.464 19.000 0.004 0.000 1.109 16 A HN 0.521 nan 8.150 nan 0.000 0.472 17 P HA -0.107 nan 4.420 nan 0.000 0.225 17 P C 0.600 177.790 177.300 -0.184 0.000 1.148 17 P CA 1.104 63.925 63.100 -0.465 0.000 0.779 17 P CB 0.483 31.887 31.700 -0.494 0.000 0.780 18 E N -0.475 119.652 120.200 -0.121 0.000 2.481 18 E HA -0.011 4.340 4.350 0.000 0.000 0.195 18 E C 1.084 177.679 176.600 -0.007 0.000 1.047 18 E CA 0.577 56.946 56.400 -0.051 0.000 0.867 18 E CB -0.223 29.452 29.700 -0.040 0.000 0.858 18 E HN 0.380 nan 8.360 nan 0.000 0.513 19 Q N -0.687 119.129 119.800 0.026 0.000 2.324 19 Q HA 0.133 4.473 4.340 0.000 0.000 0.373 19 Q C 0.792 176.930 176.000 0.229 0.000 0.909 19 Q CA -0.009 55.849 55.803 0.092 0.000 1.135 19 Q CB 1.005 29.752 28.738 0.015 0.000 1.313 19 Q HN 0.207 nan 8.270 nan 0.000 0.417 20 S N -0.526 115.270 115.700 0.160 0.000 2.399 20 S HA -0.199 4.271 4.470 0.000 0.000 0.231 20 S C 1.489 176.217 174.600 0.213 0.000 1.022 20 S CA 1.028 59.344 58.200 0.192 0.000 0.983 20 S CB 0.041 63.234 63.200 -0.011 0.000 0.803 20 S HN 0.428 nan 8.310 nan 0.000 0.480 21 E N 0.753 121.008 120.200 0.092 0.000 2.085 21 E HA -0.255 4.095 4.350 0.000 0.000 0.194 21 E C 1.960 178.516 176.600 -0.074 0.000 0.994 21 E CA 1.478 57.826 56.400 -0.086 0.000 0.801 21 E CB -0.373 29.263 29.700 -0.108 0.000 0.743 21 E HN 0.875 nan 8.360 nan 0.000 0.453 22 H N -0.330 118.768 119.070 0.048 0.000 2.321 22 H HA -0.229 4.327 4.556 0.000 0.000 0.295 22 H C 1.622 176.907 175.328 -0.072 0.000 1.102 22 H CA 2.155 58.221 56.048 0.030 0.000 1.266 22 H CB -0.300 29.355 29.762 -0.179 0.000 1.363 22 H HN 0.223 nan 8.280 nan 0.000 0.492 23 Y N -1.490 118.837 120.300 0.045 0.000 2.314 23 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 23 Y C 2.296 178.181 175.900 -0.024 0.000 1.129 23 Y CA 0.988 59.108 58.100 0.033 0.000 1.201 23 Y CB -0.461 38.152 38.460 0.256 0.000 0.999 23 Y HN 0.283 nan 8.280 nan 0.000 0.541 24 F N -0.589 119.353 119.950 -0.013 0.000 2.128 24 F HA -0.144 4.383 4.527 0.000 0.000 0.295 24 F C 1.811 177.524 175.800 -0.144 0.000 1.100 24 F CA 0.921 58.863 58.000 -0.096 0.000 1.260 24 F CB -0.687 38.217 39.000 -0.160 0.000 1.009 24 F HN -0.071 nan 8.300 nan 0.000 0.476 25 F N 1.105 120.962 119.950 -0.154 0.000 2.091 25 F HA -0.260 4.267 4.527 0.000 0.000 0.299 25 F C 2.370 177.917 175.800 -0.421 0.000 1.103 25 F CA 1.485 59.322 58.000 -0.270 0.000 1.228 25 F CB -1.198 37.692 39.000 -0.183 0.000 0.984 25 F HN -0.121 nan 8.300 nan 0.000 0.477 26 K N 0.099 120.257 120.400 -0.402 0.000 2.057 26 K HA -0.149 4.171 4.320 0.000 0.000 0.207 26 K C 2.188 178.393 176.600 -0.659 0.000 1.049 26 K CA 0.911 56.750 56.287 -0.746 0.000 0.931 26 K CB -1.223 30.366 32.500 -1.519 0.000 0.714 26 K HN 0.271 nan 8.250 nan 0.000 0.440 27 L N 1.451 122.373 121.223 -0.501 0.000 2.012 27 L HA -0.174 4.167 4.340 0.000 0.000 0.210 27 L C 2.009 178.740 176.870 -0.231 0.000 1.073 27 L CA 1.551 56.257 54.840 -0.224 0.000 0.748 27 L CB -0.401 41.578 42.059 -0.133 0.000 0.891 27 L HN 0.023 nan 8.230 nan 0.000 0.431 28 I N -0.284 120.074 120.570 -0.353 0.000 2.286 28 I HA -0.250 3.920 4.170 0.000 0.000 0.248 28 I C 2.488 178.515 176.117 -0.150 0.000 1.115 28 I CA 1.345 62.486 61.300 -0.265 0.000 1.392 28 I CB -1.440 36.367 38.000 -0.322 0.000 1.065 28 I HN 0.437 nan 8.210 nan 0.000 0.418 29 E N 0.706 120.813 120.200 -0.155 0.000 2.058 29 E HA -0.221 4.129 4.350 0.000 0.000 0.194 29 E C 2.050 178.611 176.600 -0.066 0.000 0.997 29 E CA 1.196 57.530 56.400 -0.109 0.000 0.801 29 E CB 0.001 29.622 29.700 -0.132 0.000 0.746 29 E HN 0.457 nan 8.360 nan 0.000 0.450 30 E N 0.337 120.504 120.200 -0.056 0.000 2.107 30 E HA -0.107 4.243 4.350 0.000 0.000 0.191 30 E C 2.315 178.926 176.600 0.018 0.000 0.982 30 E CA 0.527 56.940 56.400 0.022 0.000 0.809 30 E CB -0.206 29.565 29.700 0.119 0.000 0.756 30 E HN 0.134 nan 8.360 nan 0.000 0.459 31 V N 1.165 121.074 119.914 -0.009 0.000 2.407 31 V HA -0.179 3.941 4.120 0.000 0.000 0.248 31 V C 2.372 178.461 176.094 -0.009 0.000 1.055 31 V CA 2.000 64.295 62.300 -0.007 0.000 1.049 31 V CB -0.981 30.824 31.823 -0.030 0.000 0.662 31 V HN 0.332 nan 8.190 nan 0.000 0.455 32 G N -0.723 108.063 108.800 -0.023 0.000 2.418 32 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 32 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 32 G C 1.462 176.359 174.900 -0.006 0.000 1.158 32 G CA 0.781 45.871 45.100 -0.017 0.000 0.771 32 G HN 0.555 nan 8.290 nan 0.000 0.545 33 E N -0.345 119.854 120.200 -0.001 0.000 2.110 33 E HA -0.105 4.245 4.350 0.000 0.000 0.193 33 E C 2.374 178.985 176.600 0.018 0.000 0.988 33 E CA 0.659 57.065 56.400 0.010 0.000 0.804 33 E CB -0.155 29.555 29.700 0.017 0.000 0.745 33 E HN 0.343 nan 8.360 nan 0.000 0.458 34 L N 0.836 122.073 121.223 0.024 0.000 2.012 34 L HA -0.203 4.138 4.340 0.000 0.000 0.210 34 L C 2.379 179.260 176.870 0.019 0.000 1.073 34 L CA 1.929 56.785 54.840 0.028 0.000 0.748 34 L CB -0.879 41.200 42.059 0.033 0.000 0.891 34 L HN -0.032 nan 8.230 nan 0.000 0.431 35 S N -0.777 114.931 115.700 0.013 0.000 2.365 35 S HA -0.329 4.141 4.470 0.000 0.000 0.225 35 S C 2.086 176.692 174.600 0.008 0.000 1.039 35 S CA 1.794 59.999 58.200 0.009 0.000 1.033 35 S CB -0.493 62.709 63.200 0.004 0.000 0.887 35 S HN 0.675 nan 8.310 nan 0.000 0.447 36 E N 0.299 120.503 120.200 0.007 0.000 2.085 36 E HA -0.164 4.186 4.350 0.000 0.000 0.194 36 E C 2.100 178.705 176.600 0.009 0.000 0.994 36 E CA 1.697 58.101 56.400 0.006 0.000 0.801 36 E CB -0.330 29.373 29.700 0.004 0.000 0.743 36 E HN 0.730 nan 8.360 nan 0.000 0.453 37 S N 0.232 115.940 115.700 0.013 0.000 2.383 37 S HA -0.133 4.337 4.470 0.000 0.000 0.227 37 S C 2.072 176.681 174.600 0.015 0.000 1.026 37 S CA 1.069 59.279 58.200 0.016 0.000 0.981 37 S CB -0.511 62.702 63.200 0.022 0.000 0.818 37 S HN 0.340 nan 8.310 nan 0.000 0.472 38 I N 1.722 122.301 120.570 0.015 0.000 2.163 38 I HA -0.116 4.054 4.170 0.000 0.000 0.240 38 I C 3.042 179.166 176.117 0.011 0.000 1.081 38 I CA 1.441 62.749 61.300 0.014 0.000 1.353 38 I CB -0.412 37.597 38.000 0.015 0.000 1.054 38 I HN 0.288 nan 8.210 nan 0.000 0.407 39 R N 1.735 122.241 120.500 0.009 0.000 2.119 39 R HA -0.220 4.120 4.340 0.000 0.000 0.246 39 R C 1.918 178.222 176.300 0.006 0.000 1.146 39 R CA 1.779 57.883 56.100 0.007 0.000 0.962 39 R CB -0.096 30.207 30.300 0.006 0.000 0.863 39 R HN 0.277 nan 8.270 nan 0.000 0.442 40 K N -0.889 119.515 120.400 0.007 0.000 2.487 40 K HA 0.060 4.381 4.320 0.000 0.000 0.192 40 K C 0.600 177.204 176.600 0.007 0.000 1.027 40 K CA 0.528 56.818 56.287 0.006 0.000 1.054 40 K CB 0.399 32.902 32.500 0.006 0.000 0.824 40 K HN 0.530 nan 8.250 nan 0.000 0.510 41 G N 2.398 111.203 108.800 0.008 0.000 2.221 41 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 41 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 41 G C -0.092 174.814 174.900 0.009 0.000 1.041 41 G CA 0.175 45.280 45.100 0.008 0.000 0.807 41 G HN 0.326 nan 8.290 nan 0.000 0.502 42 K N 0.912 121.318 120.400 0.011 0.000 3.216 42 K HA 0.319 4.639 4.320 0.000 0.000 0.277 42 K C 0.854 177.463 176.600 0.014 0.000 1.246 42 K CA -0.032 56.261 56.287 0.012 0.000 1.227 42 K CB 0.181 32.688 32.500 0.012 0.000 1.487 42 K HN 0.315 nan 8.250 nan 0.000 0.341 43 S N 0.169 115.878 115.700 0.013 0.000 2.681 43 S HA 0.671 5.141 4.470 0.000 0.000 0.270 43 S C 0.518 175.127 174.600 0.014 0.000 1.209 43 S CA -0.023 58.187 58.200 0.015 0.000 0.988 43 S CB 1.328 64.537 63.200 0.014 0.000 1.006 43 S HN 0.718 nan 8.310 nan 0.000 0.558 44 G N 0.773 109.582 108.800 0.015 0.000 2.631 44 G HA2 -0.073 3.887 3.960 0.000 0.000 0.504 44 G HA3 -0.073 3.887 3.960 0.000 0.000 0.504 44 G C -1.068 173.841 174.900 0.015 0.000 1.306 44 G CA -0.672 44.436 45.100 0.014 0.000 0.897 44 G HN 0.650 nan 8.290 nan 0.000 0.520 45 Q N 1.268 121.075 119.800 0.013 0.000 2.390 45 Q HA 0.588 4.928 4.340 0.000 0.000 0.249 45 Q C -1.563 174.441 176.000 0.007 0.000 0.996 45 Q CA -1.524 54.286 55.803 0.012 0.000 0.899 45 Q CB 0.914 29.659 28.738 0.011 0.000 1.216 45 Q HN 0.631 nan 8.270 nan 0.000 0.465 46 P HA 0.153 nan 4.420 nan 0.000 0.274 46 P C -0.415 176.883 177.300 -0.003 0.000 1.231 46 P CA -0.356 62.745 63.100 0.002 0.000 0.790 46 P CB 0.816 32.517 31.700 0.002 0.000 0.951 47 T N -0.620 113.931 114.554 -0.005 0.000 2.689 47 T HA 0.042 4.392 4.350 0.000 0.000 0.308 47 T C 1.290 175.982 174.700 -0.012 0.000 1.021 47 T CA -0.586 61.510 62.100 -0.008 0.000 0.973 47 T CB 0.093 68.957 68.868 -0.007 0.000 1.113 47 T HN 0.190 nan 8.240 nan 0.000 0.522 48 L N 0.433 121.647 121.223 -0.015 0.000 2.046 48 L HA -0.022 4.318 4.340 0.000 0.000 0.208 48 L C 2.044 178.904 176.870 -0.017 0.000 1.077 48 L CA 1.949 56.777 54.840 -0.019 0.000 0.747 48 L CB -1.037 41.010 42.059 -0.021 0.000 0.896 48 L HN 0.663 nan 8.230 nan 0.000 0.432 49 D N -0.591 119.802 120.400 -0.013 0.000 2.269 49 D HA -0.122 4.518 4.640 0.000 0.000 0.208 49 D C 1.852 178.148 176.300 -0.008 0.000 0.963 49 D CA 0.860 54.854 54.000 -0.010 0.000 0.864 49 D CB 0.145 40.940 40.800 -0.008 0.000 0.936 49 D HN 0.565 nan 8.370 nan 0.000 0.505 50 E N -0.179 120.016 120.200 -0.007 0.000 2.447 50 E HA -0.015 4.335 4.350 0.000 0.000 0.195 50 E C 1.782 178.380 176.600 -0.003 0.000 1.028 50 E CA -0.260 56.138 56.400 -0.003 0.000 0.876 50 E CB 0.297 29.996 29.700 -0.001 0.000 0.885 50 E HN 0.066 nan 8.360 nan 0.000 0.500 51 L N 1.890 123.109 121.223 -0.008 0.000 1.989 51 L HA -0.124 4.217 4.340 0.000 0.000 0.211 51 L C 0.980 177.848 176.870 -0.003 0.000 1.071 51 L CA 1.745 56.579 54.840 -0.009 0.000 0.749 51 L CB -0.250 41.795 42.059 -0.023 0.000 0.890 51 L HN -0.173 nan 8.230 nan 0.000 0.431 52 K N -0.217 120.180 120.400 -0.005 0.000 2.419 52 K HA 0.238 4.559 4.320 0.000 0.000 0.282 52 K C 0.891 177.494 176.600 0.006 0.000 1.056 52 K CA 0.764 57.051 56.287 -0.001 0.000 1.035 52 K CB -0.317 32.180 32.500 -0.004 0.000 0.921 52 K HN 0.566 nan 8.250 nan 0.000 0.472 53 G N 2.595 111.403 108.800 0.013 0.000 2.179 53 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 53 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 53 G C 0.025 174.936 174.900 0.019 0.000 0.977 53 G CA 0.438 45.547 45.100 0.016 0.000 0.641 53 G HN 0.792 nan 8.290 nan 0.000 0.533 54 S N -0.419 115.293 115.700 0.020 0.000 2.585 54 S HA 0.512 4.982 4.470 0.000 0.000 0.273 54 S C 1.639 176.259 174.600 0.032 0.000 1.339 54 S CA -0.026 58.187 58.200 0.022 0.000 1.028 54 S CB 2.048 65.259 63.200 0.019 0.000 0.906 54 S HN 0.828 nan 8.310 nan 0.000 0.528 55 V N 2.338 122.271 119.914 0.031 0.000 2.370 55 V HA -0.280 3.840 4.120 0.000 0.000 0.252 55 V C 2.911 179.036 176.094 0.052 0.000 1.068 55 V CA 2.475 64.797 62.300 0.038 0.000 1.061 55 V CB -1.869 29.973 31.823 0.031 0.000 0.656 55 V HN 1.040 nan 8.190 nan 0.000 0.455 56 A N -0.127 122.723 122.820 0.049 0.000 1.865 56 A HA -0.315 4.005 4.320 0.000 0.000 0.217 56 A C 2.309 179.951 177.584 0.095 0.000 1.191 56 A CA 2.181 54.257 52.037 0.065 0.000 0.623 56 A CB -0.602 18.425 19.000 0.045 0.000 0.826 56 A HN 0.674 nan 8.150 nan 0.000 0.444 57 E N -0.456 119.789 120.200 0.074 0.000 2.085 57 E HA -0.234 4.116 4.350 0.000 0.000 0.194 57 E C 1.737 178.421 176.600 0.141 0.000 0.994 57 E CA 1.466 57.922 56.400 0.094 0.000 0.801 57 E CB -0.107 29.624 29.700 0.050 0.000 0.743 57 E HN 0.563 nan 8.360 nan 0.000 0.453 58 E N 0.606 120.867 120.200 0.103 0.000 2.152 58 E HA -0.126 4.225 4.350 0.000 0.000 0.192 58 E C 2.340 179.007 176.600 0.112 0.000 0.983 58 E CA 0.552 57.012 56.400 0.100 0.000 0.818 58 E CB -0.218 29.521 29.700 0.066 0.000 0.758 58 E HN 0.416 nan 8.360 nan 0.000 0.467 59 L N -0.041 121.247 121.223 0.109 0.000 2.017 59 L HA -0.213 4.128 4.340 0.000 0.000 0.208 59 L C 2.572 179.515 176.870 0.123 0.000 1.073 59 L CA 1.372 56.272 54.840 0.101 0.000 0.745 59 L CB -0.558 41.555 42.059 0.089 0.000 0.894 59 L HN 0.106 nan 8.230 nan 0.000 0.432 60 Y N 1.249 121.589 120.300 0.067 0.000 2.114 60 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 60 Y C 2.321 178.292 175.900 0.120 0.000 1.165 60 Y CA 2.044 60.195 58.100 0.084 0.000 1.148 60 Y CB -0.162 38.339 38.460 0.069 0.000 0.972 60 Y HN 0.257 nan 8.280 nan 0.000 0.504 61 D N -0.880 119.652 120.400 0.220 0.000 2.144 61 D HA -0.160 4.480 4.640 0.000 0.000 0.200 61 D C 2.378 178.798 176.300 0.199 0.000 0.978 61 D CA 1.406 55.520 54.000 0.190 0.000 0.833 61 D CB -0.397 40.519 40.800 0.193 0.000 0.961 61 D HN 0.302 nan 8.370 nan 0.000 0.470 62 V N 1.071 121.072 119.914 0.145 0.000 2.307 62 V HA -0.200 3.921 4.120 0.000 0.000 0.245 62 V C 2.459 178.607 176.094 0.090 0.000 1.045 62 V CA 1.031 63.417 62.300 0.143 0.000 1.024 62 V CB -0.485 31.390 31.823 0.087 0.000 0.651 62 V HN 0.147 nan 8.190 nan 0.000 0.449 63 L N -0.148 121.064 121.223 -0.018 0.000 2.013 63 L HA -0.257 4.084 4.340 0.000 0.000 0.212 63 L C 2.309 179.081 176.870 -0.164 0.000 1.073 63 L CA 2.367 57.139 54.840 -0.112 0.000 0.753 63 L CB -1.028 40.898 42.059 -0.222 0.000 0.890 63 L HN 0.472 nan 8.230 nan 0.000 0.432 64 Y N -0.864 119.202 120.300 -0.391 0.000 2.102 64 Y HA -0.383 4.167 4.550 0.000 0.000 0.280 64 Y C 2.269 177.972 175.900 -0.328 0.000 1.178 64 Y CA 2.444 60.308 58.100 -0.394 0.000 1.146 64 Y CB -0.547 37.665 38.460 -0.413 0.000 0.968 64 Y HN 0.321 nan 8.280 nan 0.000 0.504 65 Y N -1.634 118.802 120.300 0.228 0.000 2.373 65 Y HA -0.163 4.387 4.550 0.000 0.000 0.293 65 Y C 2.399 178.339 175.900 0.068 0.000 1.129 65 Y CA 0.985 59.198 58.100 0.190 0.000 1.226 65 Y CB -0.318 38.273 38.460 0.218 0.000 1.000 65 Y HN -0.024 nan 8.280 nan 0.000 0.549 66 V N -1.284 118.702 119.914 0.121 0.000 2.295 66 V HA -0.364 3.756 4.120 0.000 0.000 0.246 66 V C 2.241 178.326 176.094 -0.016 0.000 1.049 66 V CA 1.774 64.109 62.300 0.059 0.000 1.024 66 V CB -0.830 31.008 31.823 0.025 0.000 0.648 66 V HN 0.537 nan 8.190 nan 0.000 0.447 67 C N 0.059 119.288 119.300 -0.117 0.000 2.446 67 C HA -0.036 4.425 4.460 0.000 0.000 0.277 67 C C 3.078 177.939 174.990 -0.215 0.000 1.275 67 C CA 0.631 59.539 59.018 -0.183 0.000 1.727 67 C CB -1.350 26.233 27.740 -0.261 0.000 2.010 67 C HN 0.635 nan 8.230 nan 0.000 0.486 68 A N 0.404 123.060 122.820 -0.273 0.000 1.877 68 A HA -0.097 4.223 4.320 0.000 0.000 0.216 68 A C 2.119 179.581 177.584 -0.202 0.000 1.186 68 A CA 1.417 53.293 52.037 -0.269 0.000 0.620 68 A CB -0.648 18.264 19.000 -0.147 0.000 0.822 68 A HN 0.591 nan 8.150 nan 0.000 0.443 69 L N -0.702 120.527 121.223 0.009 0.000 2.042 69 L HA -0.229 4.111 4.340 0.000 0.000 0.210 69 L C 3.114 180.045 176.870 0.101 0.000 1.076 69 L CA 1.085 55.994 54.840 0.116 0.000 0.749 69 L CB -0.508 41.710 42.059 0.265 0.000 0.893 69 L HN 0.457 nan 8.230 nan 0.000 0.432 70 A N 0.259 123.098 122.820 0.031 0.000 1.883 70 A HA -0.244 4.076 4.320 0.000 0.000 0.217 70 A C 2.056 179.622 177.584 -0.029 0.000 1.186 70 A CA 2.061 54.105 52.037 0.013 0.000 0.624 70 A CB -0.655 18.328 19.000 -0.030 0.000 0.822 70 A HN 0.458 nan 8.150 nan 0.000 0.444 71 N N 0.362 119.004 118.700 -0.096 0.000 2.061 71 N HA -0.152 4.588 4.740 0.000 0.000 0.193 71 N C 1.600 177.109 175.510 -0.002 0.000 1.030 71 N CA 1.648 54.628 53.050 -0.115 0.000 0.856 71 N CB -0.492 37.884 38.487 -0.184 0.000 1.023 71 N HN 0.395 nan 8.380 nan 0.000 0.424 72 I N 0.887 121.413 120.570 -0.073 0.000 2.264 72 I HA -0.216 3.955 4.170 0.000 0.000 0.248 72 I C 1.208 177.142 176.117 -0.305 0.000 1.111 72 I CA 1.424 62.598 61.300 -0.209 0.000 1.382 72 I CB -0.920 36.793 38.000 -0.477 0.000 1.060 72 I HN 0.282 nan 8.210 nan 0.000 0.418 73 H N 0.251 119.315 119.070 -0.010 0.000 2.505 73 H HA 0.269 4.825 4.556 0.000 0.000 0.289 73 H C 1.360 176.679 175.328 -0.014 0.000 1.052 73 H CA 0.726 56.766 56.048 -0.013 0.000 1.156 73 H CB 0.241 29.990 29.762 -0.021 0.000 1.507 73 H HN 0.420 nan 8.280 nan 0.000 0.548 74 G N 1.276 110.100 108.800 0.040 0.000 2.160 74 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 74 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 74 G C 0.085 174.988 174.900 0.005 0.000 1.008 74 G CA 0.381 45.489 45.100 0.013 0.000 0.724 74 G HN 0.228 nan 8.290 nan 0.000 0.514 75 V N 0.897 120.816 119.914 0.009 0.000 2.427 75 V HA 0.481 4.601 4.120 0.000 0.000 0.286 75 V C 0.346 176.421 176.094 -0.031 0.000 1.034 75 V CA -1.129 61.170 62.300 -0.002 0.000 0.893 75 V CB 1.810 33.643 31.823 0.016 0.000 0.982 75 V HN 0.385 nan 8.190 nan 0.000 0.452 76 N N 4.203 122.883 118.700 -0.034 0.000 2.439 76 N HA 0.307 5.047 4.740 0.000 0.000 0.249 76 N C 0.719 176.208 175.510 -0.035 0.000 1.003 76 N CA -0.235 52.788 53.050 -0.044 0.000 0.942 76 N CB 1.475 39.935 38.487 -0.044 0.000 1.115 76 N HN 0.633 nan 8.380 nan 0.000 0.505 77 L N 2.273 123.473 121.223 -0.039 0.000 2.083 77 L HA -0.137 4.203 4.340 0.000 0.000 0.209 77 L C 2.136 178.991 176.870 -0.024 0.000 1.083 77 L CA 1.049 55.872 54.840 -0.029 0.000 0.752 77 L CB -0.150 41.889 42.059 -0.035 0.000 0.899 77 L HN 0.545 nan 8.230 nan 0.000 0.433 78 E N 0.883 121.066 120.200 -0.029 0.000 2.051 78 E HA -0.269 4.081 4.350 0.000 0.000 0.192 78 E C 2.051 178.640 176.600 -0.018 0.000 0.991 78 E CA 1.494 57.881 56.400 -0.022 0.000 0.799 78 E CB -0.034 29.650 29.700 -0.026 0.000 0.748 78 E HN 0.080 nan 8.360 nan 0.000 0.449 79 K N -0.254 120.133 120.400 -0.022 0.000 2.063 79 K HA -0.079 4.241 4.320 0.000 0.000 0.208 79 K C 2.044 178.636 176.600 -0.013 0.000 1.048 79 K CA 2.135 58.411 56.287 -0.018 0.000 0.928 79 K CB -0.880 31.607 32.500 -0.021 0.000 0.713 79 K HN 0.199 nan 8.250 nan 0.000 0.442 80 T N 0.333 114.879 114.554 -0.014 0.000 2.777 80 T HA -0.098 4.252 4.350 0.000 0.000 0.266 80 T C 1.777 176.474 174.700 -0.005 0.000 1.040 80 T CA 1.367 63.462 62.100 -0.010 0.000 1.141 80 T CB -0.238 68.624 68.868 -0.010 0.000 0.868 80 T HN 0.326 nan 8.240 nan 0.000 0.444 81 R N 1.185 121.681 120.500 -0.006 0.000 2.083 81 R HA -0.166 4.174 4.340 0.000 0.000 0.237 81 R C 2.212 178.513 176.300 0.001 0.000 1.137 81 R CA 1.923 58.022 56.100 -0.001 0.000 0.951 81 R CB -0.194 30.105 30.300 -0.002 0.000 0.851 81 R HN 0.511 nan 8.270 nan 0.000 0.434 82 E N 0.480 120.678 120.200 -0.002 0.000 2.058 82 E HA -0.225 4.125 4.350 0.000 0.000 0.194 82 E C 2.174 178.775 176.600 0.001 0.000 0.997 82 E CA 1.668 58.068 56.400 -0.001 0.000 0.801 82 E CB -0.194 29.503 29.700 -0.004 0.000 0.746 82 E HN 0.373 nan 8.360 nan 0.000 0.450 83 L N 0.951 122.173 121.223 -0.001 0.000 2.046 83 L HA -0.200 4.140 4.340 0.000 0.000 0.208 83 L C 2.419 179.291 176.870 0.004 0.000 1.077 83 L CA 0.966 55.805 54.840 -0.001 0.000 0.747 83 L CB -0.392 41.665 42.059 -0.005 0.000 0.896 83 L HN 0.054 nan 8.230 nan 0.000 0.432 84 K N 0.157 120.561 120.400 0.006 0.000 2.097 84 K HA -0.155 4.165 4.320 0.000 0.000 0.206 84 K C 1.902 178.514 176.600 0.021 0.000 1.049 84 K CA 1.163 57.458 56.287 0.013 0.000 0.933 84 K CB -0.238 32.270 32.500 0.013 0.000 0.717 84 K HN 0.452 nan 8.250 nan 0.000 0.442 85 E N 0.718 120.929 120.200 0.018 0.000 2.107 85 E HA -0.092 4.258 4.350 0.000 0.000 0.191 85 E C 2.281 178.896 176.600 0.026 0.000 0.982 85 E CA 0.671 57.085 56.400 0.023 0.000 0.809 85 E CB -0.372 29.338 29.700 0.017 0.000 0.756 85 E HN 0.008 nan 8.360 nan 0.000 0.459 86 V N 2.035 121.959 119.914 0.016 0.000 2.287 86 V HA -0.250 3.870 4.120 0.000 0.000 0.248 86 V C 2.491 178.593 176.094 0.013 0.000 1.053 86 V CA 1.610 63.917 62.300 0.012 0.000 1.027 86 V CB -0.564 31.261 31.823 0.004 0.000 0.646 86 V HN 0.154 nan 8.190 nan 0.000 0.447 87 L N 1.032 122.262 121.223 0.012 0.000 2.046 87 L HA -0.188 4.152 4.340 0.000 0.000 0.208 87 L C 2.169 179.050 176.870 0.020 0.000 1.077 87 L CA 2.525 57.368 54.840 0.004 0.000 0.747 87 L CB -1.159 40.901 42.059 0.003 0.000 0.896 87 L HN 0.471 nan 8.230 nan 0.000 0.432 88 N N -0.312 118.426 118.700 0.063 0.000 2.104 88 N HA -0.293 4.447 4.740 0.000 0.000 0.190 88 N C 1.989 177.602 175.510 0.172 0.000 1.024 88 N CA 2.015 55.154 53.050 0.149 0.000 0.853 88 N CB -0.212 38.356 38.487 0.136 0.000 1.008 88 N HN 0.437 nan 8.380 nan 0.000 0.424 89 K N -0.076 120.381 120.400 0.095 0.000 2.057 89 K HA -0.079 4.241 4.320 0.000 0.000 0.206 89 K C 1.874 178.500 176.600 0.044 0.000 1.050 89 K CA 1.411 57.747 56.287 0.082 0.000 0.935 89 K CB -0.116 32.413 32.500 0.048 0.000 0.715 89 K HN 0.228 nan 8.250 nan 0.000 0.439 90 V N -0.933 118.983 119.914 0.004 0.000 2.490 90 V HA -0.177 3.943 4.120 0.000 0.000 0.250 90 V C 1.878 177.915 176.094 -0.095 0.000 1.061 90 V CA 1.520 63.800 62.300 -0.032 0.000 1.064 90 V CB -0.549 31.253 31.823 -0.035 0.000 0.670 90 V HN 0.219 nan 8.190 nan 0.000 0.461 91 K N -0.761 119.540 120.400 -0.166 0.000 2.057 91 K HA -0.066 4.254 4.320 0.000 0.000 0.207 91 K C 1.805 178.071 176.600 -0.557 0.000 1.049 91 K CA 2.262 58.271 56.287 -0.463 0.000 0.931 91 K CB -0.192 31.857 32.500 -0.751 0.000 0.714 91 K HN 0.682 nan 8.250 nan 0.000 0.440 92 Y N -1.031 119.268 120.300 -0.001 0.000 2.423 92 Y HA 0.171 4.721 4.550 0.000 0.000 0.257 92 Y C 0.419 176.319 175.900 -0.001 0.000 1.087 92 Y CA -0.944 57.156 58.100 -0.001 0.000 1.258 92 Y CB 0.116 38.576 38.460 -0.000 0.000 1.237 92 Y HN -0.067 nan 8.280 nan 0.000 0.517 93 N N 2.316 121.083 118.700 0.111 0.000 2.492 93 N HA 0.065 4.806 4.740 0.000 0.000 0.260 93 N C 0.132 175.669 175.510 0.045 0.000 1.215 93 N CA -0.310 52.782 53.050 0.070 0.000 0.923 93 N CB 0.560 39.074 38.487 0.045 0.000 1.092 93 N HN 0.242 nan 8.380 nan 0.000 0.448 94 R N 0.000 120.524 120.500 0.039 0.000 2.786 94 R HA 0.000 4.340 4.340 0.000 0.000 0.208 94 R CA 0.000 56.116 56.100 0.027 0.000 0.921 94 R CB 0.000 30.315 30.300 0.025 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535