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 2a6s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.089 0.000 1.302 2 K N 2.403 122.769 120.400 -0.057 0.000 2.258 2 K HA 0.503 4.820 4.320 -0.005 0.000 0.264 2 K C -0.994 175.559 176.600 -0.079 0.000 1.007 2 K CA -0.591 55.665 56.287 -0.051 0.000 0.941 2 K CB 1.013 33.490 32.500 -0.038 0.000 0.966 2 K HN 0.537 nan 8.250 nan 0.000 0.480 3 L N 3.845 125.025 121.223 -0.072 0.000 2.298 3 L HA 0.419 4.756 4.340 -0.005 0.000 0.284 3 L C -1.156 175.636 176.870 -0.131 0.000 1.013 3 L CA -0.173 54.582 54.840 -0.142 0.000 0.824 3 L CB 0.836 42.837 42.059 -0.096 0.000 1.221 3 L HN 0.478 nan 8.230 nan 0.000 0.418 4 I N 4.615 125.059 120.570 -0.210 0.000 2.378 4 I HA 0.336 4.503 4.170 -0.005 0.000 0.291 4 I C -1.180 174.838 176.117 -0.165 0.000 0.992 4 I CA -0.419 60.820 61.300 -0.101 0.000 1.154 4 I CB 1.198 39.174 38.000 -0.040 0.000 1.315 4 I HN 0.576 nan 8.210 nan 0.000 0.448 5 W N 4.490 125.804 121.300 0.023 0.000 2.606 5 W HA 0.520 5.177 4.660 -0.005 0.000 0.332 5 W C 0.460 177.037 176.519 0.097 0.000 1.052 5 W CA -0.490 56.915 57.345 0.099 0.000 1.223 5 W CB 1.794 31.356 29.460 0.170 0.000 1.383 5 W HN 0.456 nan 8.180 nan 0.000 0.524 6 S N 0.273 116.196 115.700 0.373 0.000 2.681 6 S HA 0.253 4.720 4.470 -0.005 0.000 0.270 6 S C 0.824 175.599 174.600 0.291 0.000 1.209 6 S CA -0.584 57.773 58.200 0.261 0.000 0.988 6 S CB 1.226 64.555 63.200 0.215 0.000 1.006 6 S HN 0.633 nan 8.310 nan 0.000 0.558 7 E N 0.786 121.112 120.200 0.209 0.000 2.110 7 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 7 E C 1.767 178.504 176.600 0.230 0.000 0.988 7 E CA 1.590 58.114 56.400 0.207 0.000 0.804 7 E CB -0.214 29.570 29.700 0.140 0.000 0.745 7 E HN 0.721 nan 8.360 nan 0.000 0.458 8 E N 0.595 120.915 120.200 0.200 0.000 2.072 8 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 8 E C 2.210 178.945 176.600 0.225 0.000 0.985 8 E CA 1.467 57.972 56.400 0.176 0.000 0.801 8 E CB -0.141 29.643 29.700 0.139 0.000 0.750 8 E HN 0.188 nan 8.360 nan 0.000 0.452 9 S N 0.113 116.005 115.700 0.320 0.000 2.406 9 S HA -0.141 4.326 4.470 -0.005 0.000 0.228 9 S C 1.799 176.736 174.600 0.562 0.000 1.020 9 S CA 0.364 58.830 58.200 0.443 0.000 0.965 9 S CB -0.609 62.890 63.200 0.499 0.000 0.798 9 S HN 0.553 nan 8.310 nan 0.000 0.488 10 W N 2.383 123.854 121.300 0.284 0.000 2.388 10 W HA -0.128 4.529 4.660 -0.005 0.000 0.294 10 W C 1.642 178.181 176.519 0.032 0.000 1.212 10 W CA 1.561 58.905 57.345 -0.001 0.000 1.271 10 W CB -0.399 29.024 29.460 -0.062 0.000 1.126 10 W HN 0.458 nan 8.180 nan 0.000 0.535 11 D N 0.678 121.142 120.400 0.107 0.000 2.144 11 D HA -0.225 4.412 4.640 -0.005 0.000 0.199 11 D C 1.573 177.830 176.300 -0.072 0.000 0.984 11 D CA 1.939 55.925 54.000 -0.024 0.000 0.834 11 D CB -0.257 40.573 40.800 0.049 0.000 0.955 11 D HN -0.071 nan 8.370 nan 0.000 0.465 12 D N -0.889 119.522 120.400 0.019 0.000 2.097 12 D HA -0.191 4.446 4.640 -0.005 0.000 0.195 12 D C 1.665 178.009 176.300 0.074 0.000 0.989 12 D CA 0.800 54.808 54.000 0.013 0.000 0.827 12 D CB -0.522 40.366 40.800 0.147 0.000 0.966 12 D HN 0.337 nan 8.370 nan 0.000 0.456 13 Y N 1.278 121.514 120.300 -0.107 0.000 2.181 13 Y HA -0.105 4.441 4.550 -0.005 0.000 0.288 13 Y C 2.219 177.885 175.900 -0.390 0.000 1.146 13 Y CA 1.135 59.098 58.100 -0.229 0.000 1.164 13 Y CB -0.394 37.639 38.460 -0.712 0.000 0.982 13 Y HN -0.076 nan 8.280 nan 0.000 0.515 14 L N -1.213 119.678 121.223 -0.553 0.000 2.131 14 L HA -0.246 4.091 4.340 -0.005 0.000 0.210 14 L C 2.321 178.984 176.870 -0.345 0.000 1.092 14 L CA 1.649 56.170 54.840 -0.532 0.000 0.759 14 L CB -0.894 40.879 42.059 -0.477 0.000 0.903 14 L HN 0.335 nan 8.230 nan 0.000 0.435 15 Y N -0.281 119.777 120.300 -0.404 0.000 2.145 15 Y HA -0.274 4.273 4.550 -0.005 0.000 0.286 15 Y C 2.151 177.758 175.900 -0.488 0.000 1.145 15 Y CA 1.388 59.212 58.100 -0.461 0.000 1.148 15 Y CB -0.592 37.509 38.460 -0.599 0.000 0.981 15 Y HN 0.048 nan 8.280 nan 0.000 0.507 16 W N 0.960 122.010 121.300 -0.417 0.000 2.374 16 W HA -0.162 4.494 4.660 -0.007 0.000 0.288 16 W C 2.446 178.660 176.519 -0.508 0.000 1.218 16 W CA 1.223 58.260 57.345 -0.514 0.000 1.245 16 W CB -0.256 29.007 29.460 -0.328 0.000 1.126 16 W HN 0.127 nan 8.180 nan 0.000 0.545 17 Q N -0.075 119.525 119.800 -0.333 0.000 2.291 17 Q HA -0.152 4.185 4.340 -0.005 0.000 0.205 17 Q C 1.302 177.141 176.000 -0.269 0.000 0.970 17 Q CA 0.868 56.473 55.803 -0.329 0.000 0.876 17 Q CB -0.059 28.437 28.738 -0.403 0.000 0.935 17 Q HN 0.240 nan 8.270 nan 0.000 0.455 18 E N -0.920 119.083 120.200 -0.329 0.000 2.476 18 E HA 0.077 4.424 4.350 -0.005 0.000 0.196 18 E C 0.671 177.063 176.600 -0.348 0.000 1.029 18 E CA 0.329 56.556 56.400 -0.289 0.000 0.896 18 E CB 1.006 30.551 29.700 -0.260 0.000 1.012 18 E HN 0.215 nan 8.360 nan 0.000 0.475 19 T N -0.517 113.791 114.554 -0.410 0.000 3.176 19 T HA 0.058 4.405 4.350 -0.005 0.000 0.259 19 T C -0.142 174.481 174.700 -0.128 0.000 0.978 19 T CA -0.062 61.806 62.100 -0.386 0.000 1.050 19 T CB 0.971 69.305 68.868 -0.890 0.000 1.136 19 T HN -0.086 nan 8.240 nan 0.000 0.465 20 D N 1.147 121.534 120.400 -0.022 0.000 2.333 20 D HA 0.150 4.787 4.640 -0.005 0.000 0.225 20 D C 0.581 176.857 176.300 -0.040 0.000 1.345 20 D CA -0.241 53.765 54.000 0.010 0.000 0.971 20 D CB 1.237 42.088 40.800 0.085 0.000 1.451 20 D HN 0.234 nan 8.370 nan 0.000 0.561 21 K N 2.103 122.459 120.400 -0.072 0.000 2.280 21 K HA -0.120 4.197 4.320 -0.005 0.000 0.202 21 K C 1.215 177.760 176.600 -0.092 0.000 1.047 21 K CA 0.702 56.935 56.287 -0.091 0.000 0.942 21 K CB 0.291 32.745 32.500 -0.078 0.000 0.739 21 K HN 0.040 nan 8.250 nan 0.000 0.457 22 R N 0.781 121.229 120.500 -0.086 0.000 2.092 22 R HA 0.086 4.423 4.340 -0.005 0.000 0.231 22 R C 2.169 178.380 176.300 -0.148 0.000 1.119 22 R CA 0.930 56.975 56.100 -0.092 0.000 0.970 22 R CB -0.279 29.977 30.300 -0.074 0.000 0.864 22 R HN 0.239 nan 8.270 nan 0.000 0.440 23 I N -0.100 120.333 120.570 -0.228 0.000 2.439 23 I HA -0.138 4.029 4.170 -0.005 0.000 0.251 23 I C 1.973 177.876 176.117 -0.357 0.000 1.139 23 I CA 0.976 62.018 61.300 -0.430 0.000 1.438 23 I CB -0.744 36.712 38.000 -0.906 0.000 1.085 23 I HN -0.073 nan 8.210 nan 0.000 0.427 24 V N 1.171 120.946 119.914 -0.232 0.000 2.343 24 V HA -0.254 3.864 4.120 -0.005 0.000 0.247 24 V C 2.619 178.688 176.094 -0.040 0.000 1.051 24 V CA 1.528 63.737 62.300 -0.152 0.000 1.036 24 V CB -0.679 31.017 31.823 -0.211 0.000 0.654 24 V HN 0.322 nan 8.190 nan 0.000 0.451 25 K N 0.443 120.806 120.400 -0.063 0.000 2.032 25 K HA -0.210 4.107 4.320 -0.005 0.000 0.209 25 K C 2.144 178.727 176.600 -0.029 0.000 1.048 25 K CA 1.612 57.883 56.287 -0.027 0.000 0.927 25 K CB -0.442 32.033 32.500 -0.040 0.000 0.712 25 K HN 0.353 nan 8.250 nan 0.000 0.441 26 K N 1.568 121.922 120.400 -0.077 0.000 2.057 26 K HA -0.039 4.278 4.320 -0.005 0.000 0.207 26 K C 2.026 178.595 176.600 -0.052 0.000 1.049 26 K CA 1.139 57.379 56.287 -0.079 0.000 0.931 26 K CB -0.402 32.020 32.500 -0.130 0.000 0.714 26 K HN 0.099 nan 8.250 nan 0.000 0.440 27 I N 0.879 121.423 120.570 -0.042 0.000 2.226 27 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 27 I C 1.629 177.796 176.117 0.083 0.000 1.100 27 I CA 1.074 62.398 61.300 0.041 0.000 1.374 27 I CB -0.422 37.670 38.000 0.154 0.000 1.057 27 I HN 0.231 nan 8.210 nan 0.000 0.413 28 N N 0.686 119.457 118.700 0.119 0.000 2.120 28 N HA -0.172 4.565 4.740 -0.005 0.000 0.188 28 N C 1.754 177.280 175.510 0.028 0.000 1.024 28 N CA 1.157 54.270 53.050 0.106 0.000 0.852 28 N CB -0.284 38.277 38.487 0.123 0.000 1.003 28 N HN 0.328 nan 8.380 nan 0.000 0.424 29 E N 0.719 120.922 120.200 0.005 0.000 2.150 29 E HA -0.018 4.329 4.350 -0.005 0.000 0.193 29 E C 2.225 178.799 176.600 -0.044 0.000 0.985 29 E CA 0.240 56.628 56.400 -0.020 0.000 0.814 29 E CB -0.233 29.454 29.700 -0.022 0.000 0.752 29 E HN 0.390 nan 8.360 nan 0.000 0.466 30 L N 0.394 121.588 121.223 -0.047 0.000 2.093 30 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 30 L C 2.479 179.264 176.870 -0.143 0.000 1.085 30 L CA 0.755 55.547 54.840 -0.079 0.000 0.755 30 L CB -0.281 41.743 42.059 -0.059 0.000 0.904 30 L HN 0.090 nan 8.230 nan 0.000 0.435 31 I N -0.189 120.305 120.570 -0.126 0.000 2.252 31 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 31 I C 2.653 178.670 176.117 -0.167 0.000 1.102 31 I CA 1.285 62.475 61.300 -0.184 0.000 1.385 31 I CB -0.237 37.689 38.000 -0.124 0.000 1.064 31 I HN 0.241 nan 8.210 nan 0.000 0.414 32 K N 0.871 121.209 120.400 -0.103 0.000 2.057 32 K HA -0.263 4.054 4.320 -0.005 0.000 0.207 32 K C 1.739 178.272 176.600 -0.111 0.000 1.049 32 K CA 2.058 58.291 56.287 -0.089 0.000 0.931 32 K CB -0.071 32.399 32.500 -0.050 0.000 0.714 32 K HN 0.159 nan 8.250 nan 0.000 0.440 33 D N -0.681 119.650 120.400 -0.115 0.000 2.178 33 D HA -0.089 4.548 4.640 -0.005 0.000 0.202 33 D C 1.392 177.588 176.300 -0.174 0.000 0.974 33 D CA 1.303 55.233 54.000 -0.117 0.000 0.841 33 D CB 0.134 40.880 40.800 -0.090 0.000 0.953 33 D HN 0.162 nan 8.370 nan 0.000 0.478 34 T N -0.163 114.239 114.554 -0.252 0.000 2.821 34 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 34 T C 1.897 176.396 174.700 -0.335 0.000 1.046 34 T CA 0.576 62.447 62.100 -0.381 0.000 1.139 34 T CB -0.124 68.371 68.868 -0.621 0.000 0.871 34 T HN 0.085 nan 8.240 nan 0.000 0.454 35 R N 1.414 121.761 120.500 -0.254 0.000 2.092 35 R HA 0.012 4.349 4.340 -0.005 0.000 0.231 35 R C 2.434 178.634 176.300 -0.165 0.000 1.119 35 R CA 1.284 57.263 56.100 -0.201 0.000 0.970 35 R CB -0.321 29.889 30.300 -0.149 0.000 0.864 35 R HN 0.350 nan 8.270 nan 0.000 0.440 36 R N 0.218 120.631 120.500 -0.145 0.000 2.062 36 R HA -0.070 4.267 4.340 -0.005 0.000 0.231 36 R C 0.053 176.280 176.300 -0.121 0.000 1.136 36 R CA 1.873 57.907 56.100 -0.110 0.000 0.948 36 R CB -0.047 30.201 30.300 -0.087 0.000 0.845 36 R HN 0.266 nan 8.270 nan 0.000 0.430 37 T N -2.272 112.192 114.554 -0.150 0.000 3.077 37 T HA 0.349 4.696 4.350 -0.005 0.000 0.359 37 T C -2.351 172.186 174.700 -0.272 0.000 1.108 37 T CA -1.891 60.116 62.100 -0.154 0.000 1.170 37 T CB 1.874 70.692 68.868 -0.084 0.000 1.045 37 T HN -0.047 nan 8.240 nan 0.000 0.505 38 P HA -0.072 nan 4.420 nan 0.000 0.217 38 P C 0.264 176.922 177.300 -1.069 0.000 1.151 38 P CA 1.263 63.854 63.100 -0.848 0.000 0.849 38 P CB -0.099 30.917 31.700 -1.140 0.000 0.787 39 F N -1.865 117.937 119.950 -0.246 0.000 2.791 39 F HA 0.294 4.817 4.527 -0.006 0.000 0.308 39 F C 0.750 176.498 175.800 -0.086 0.000 1.138 39 F CA -0.248 57.551 58.000 -0.336 0.000 1.294 39 F CB 0.416 39.039 39.000 -0.628 0.000 0.975 39 F HN -0.249 nan 8.300 nan 0.000 0.512 40 E N -0.065 120.154 120.200 0.031 0.000 2.408 40 E HA 0.687 5.035 4.350 -0.005 0.000 0.275 40 E C 0.220 176.836 176.600 0.028 0.000 0.935 40 E CA -0.320 56.119 56.400 0.064 0.000 0.775 40 E CB 2.176 31.902 29.700 0.042 0.000 1.277 40 E HN 0.210 nan 8.360 nan 0.000 0.455 41 G N 1.465 110.292 108.800 0.045 0.000 2.416 41 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.203 41 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.203 41 G C -0.944 173.976 174.900 0.033 0.000 1.227 41 G CA -0.745 44.369 45.100 0.023 0.000 1.041 41 G HN 0.369 nan 8.290 nan 0.000 0.546 42 K N 1.093 121.498 120.400 0.010 0.000 2.511 42 K HA 0.356 4.673 4.320 -0.005 0.000 0.280 42 K C 1.367 177.988 176.600 0.034 0.000 1.008 42 K CA 1.413 57.707 56.287 0.012 0.000 1.050 42 K CB 0.190 32.684 32.500 -0.011 0.000 0.889 42 K HN 2.309 nan 8.250 nan 0.000 0.484 43 G N 2.600 111.426 108.800 0.045 0.000 2.159 43 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.256 43 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.256 43 G C 0.079 175.039 174.900 0.100 0.000 0.977 43 G CA 0.325 45.465 45.100 0.066 0.000 0.652 43 G HN 0.704 nan 8.290 nan 0.000 0.531 44 K N -0.535 119.927 120.400 0.102 0.000 4.405 44 K HA -0.155 4.162 4.320 -0.005 0.000 0.287 44 K C -2.227 174.487 176.600 0.190 0.000 0.905 44 K CA 0.681 57.044 56.287 0.127 0.000 0.867 44 K CB -0.947 31.612 32.500 0.100 0.000 1.652 44 K HN 0.410 nan 8.250 nan 0.000 0.435 45 P HA -0.085 nan 4.420 nan 0.000 0.262 45 P C -0.782 176.812 177.300 0.490 0.000 1.182 45 P CA 0.709 64.073 63.100 0.441 0.000 0.761 45 P CB 0.516 32.504 31.700 0.480 0.000 0.795 46 E N 3.304 123.732 120.200 0.381 0.000 2.366 46 E HA 0.550 4.897 4.350 -0.005 0.000 0.278 46 E C -3.169 173.152 176.600 -0.464 0.000 0.923 46 E CA -2.905 53.484 56.400 -0.017 0.000 0.761 46 E CB 1.556 31.240 29.700 -0.026 0.000 1.231 46 E HN 0.076 nan 8.360 nan 0.000 0.443 47 P HA 0.146 nan 4.420 nan 0.000 0.276 47 P C -0.600 176.374 177.300 -0.545 0.000 1.230 47 P CA -0.173 62.151 63.100 -1.294 0.000 0.776 47 P CB 0.579 31.520 31.700 -1.265 0.000 0.888 48 L N 2.740 123.748 121.223 -0.358 0.000 2.431 48 L HA 0.475 4.812 4.340 -0.005 0.000 0.260 48 L C 1.039 177.811 176.870 -0.163 0.000 1.098 48 L CA -0.547 54.196 54.840 -0.162 0.000 0.800 48 L CB 0.661 42.700 42.059 -0.033 0.000 1.210 48 L HN 0.350 nan 8.230 nan 0.000 0.465 49 K N -1.173 119.136 120.400 -0.151 0.000 2.082 49 K HA 0.488 4.805 4.320 -0.005 0.000 0.242 49 K C -0.495 176.025 176.600 -0.133 0.000 1.070 49 K CA -1.021 55.125 56.287 -0.235 0.000 0.892 49 K CB 0.893 33.109 32.500 -0.473 0.000 1.417 49 K HN 0.520 nan 8.250 nan 0.000 0.541 50 H N 1.012 120.075 119.070 -0.011 0.000 1.452 50 H HA -0.223 4.329 4.556 -0.007 0.000 0.090 50 H C 0.761 176.095 175.328 0.010 0.000 0.973 50 H CA 1.663 57.709 56.048 -0.004 0.000 1.901 50 H CB -1.265 28.492 29.762 -0.008 0.000 2.257 50 H HN 0.951 nan 8.280 nan 0.000 0.961 51 N N 2.466 121.270 118.700 0.175 0.000 2.575 51 N HA -0.024 4.713 4.740 -0.005 0.000 0.192 51 N C 1.293 176.850 175.510 0.078 0.000 1.200 51 N CA 0.756 53.863 53.050 0.094 0.000 0.897 51 N CB 0.066 38.587 38.487 0.056 0.000 0.990 51 N HN 0.456 nan 8.380 nan 0.000 0.449 52 L N 0.011 121.286 121.223 0.086 0.000 2.857 52 L HA 0.223 4.560 4.340 -0.005 0.000 0.249 52 L C 0.096 177.071 176.870 0.174 0.000 1.172 52 L CA -0.279 54.603 54.840 0.071 0.000 0.980 52 L CB 0.275 42.346 42.059 0.021 0.000 1.299 52 L HN -0.079 nan 8.230 nan 0.000 0.535 53 S N 0.601 116.376 115.700 0.124 0.000 2.549 53 S HA 0.339 4.806 4.470 -0.005 0.000 0.286 53 S C 1.198 175.900 174.600 0.169 0.000 1.314 53 S CA 0.887 59.136 58.200 0.081 0.000 1.062 53 S CB 1.007 64.222 63.200 0.026 0.000 0.865 53 S HN 0.635 nan 8.310 nan 0.000 0.498 54 G N 1.896 110.753 108.800 0.096 0.000 2.278 54 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.210 54 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.210 54 G C -0.153 174.719 174.900 -0.048 0.000 1.000 54 G CA -0.550 44.565 45.100 0.026 0.000 0.635 54 G HN 0.534 nan 8.290 nan 0.000 0.495 55 F N -0.447 119.538 119.950 0.059 0.000 2.483 55 F HA 0.853 5.377 4.527 -0.005 0.000 0.329 55 F C 0.185 175.995 175.800 0.017 0.000 1.064 55 F CA -1.103 56.940 58.000 0.072 0.000 0.986 55 F CB 1.046 40.060 39.000 0.023 0.000 1.218 55 F HN 0.050 nan 8.300 nan 0.000 0.484 56 W N 0.062 121.229 121.300 -0.221 0.000 2.820 56 W HA 0.670 5.329 4.660 -0.001 0.000 0.350 56 W C -0.477 175.842 176.519 -0.334 0.000 1.116 56 W CA -0.821 56.325 57.345 -0.330 0.000 1.146 56 W CB 1.779 30.937 29.460 -0.504 0.000 1.433 56 W HN 0.319 nan 8.180 nan 0.000 0.561 57 S N 1.175 116.954 115.700 0.130 0.000 2.541 57 S HA 0.788 5.255 4.470 -0.005 0.000 0.280 57 S C -1.043 173.724 174.600 0.278 0.000 1.112 57 S CA -0.774 57.539 58.200 0.189 0.000 0.925 57 S CB 0.912 64.175 63.200 0.106 0.000 1.067 57 S HN 0.493 nan 8.310 nan 0.000 0.479 58 R N 1.622 122.293 120.500 0.285 0.000 2.686 58 R HA 0.443 4.780 4.340 -0.005 0.000 0.286 58 R C -0.617 175.755 176.300 0.121 0.000 0.969 58 R CA -0.924 55.306 56.100 0.216 0.000 0.898 58 R CB 1.762 32.193 30.300 0.218 0.000 1.183 58 R HN 0.649 nan 8.270 nan 0.000 0.456 59 R N 3.040 123.593 120.500 0.087 0.000 2.347 59 R HA 0.132 4.469 4.340 -0.005 0.000 0.304 59 R C 0.297 176.616 176.300 0.032 0.000 1.072 59 R CA 0.181 56.312 56.100 0.052 0.000 0.980 59 R CB 0.481 30.816 30.300 0.058 0.000 0.986 59 R HN 0.675 nan 8.270 nan 0.000 0.448 60 I N 2.043 122.625 120.570 0.019 0.000 2.685 60 I HA 0.016 4.183 4.170 -0.005 0.000 0.251 60 I C 0.845 176.954 176.117 -0.014 0.000 1.102 60 I CA 0.628 61.915 61.300 -0.022 0.000 1.442 60 I CB 0.285 38.251 38.000 -0.058 0.000 1.194 60 I HN 0.732 nan 8.210 nan 0.000 0.448 61 T N -2.688 111.889 114.554 0.038 0.000 2.754 61 T HA 0.158 4.505 4.350 -0.005 0.000 0.296 61 T C 0.542 175.293 174.700 0.084 0.000 1.205 61 T CA -0.611 61.525 62.100 0.061 0.000 1.009 61 T CB 1.518 70.447 68.868 0.101 0.000 1.368 61 T HN 0.192 nan 8.240 nan 0.000 0.509 62 E N 0.547 120.801 120.200 0.089 0.000 2.333 62 E HA -0.153 4.194 4.350 -0.005 0.000 0.198 62 E C 1.014 177.721 176.600 0.179 0.000 1.007 62 E CA 1.352 57.821 56.400 0.115 0.000 0.845 62 E CB -0.259 29.491 29.700 0.084 0.000 0.766 62 E HN 0.886 nan 8.360 nan 0.000 0.507 63 E N -0.412 119.845 120.200 0.096 0.000 2.447 63 E HA 0.085 4.432 4.350 -0.005 0.000 0.204 63 E C -0.005 176.479 176.600 -0.193 0.000 0.977 63 E CA 0.053 56.458 56.400 0.008 0.000 0.950 63 E CB 0.358 29.917 29.700 -0.234 0.000 0.975 63 E HN 0.299 nan 8.360 nan 0.000 0.496 64 H N 0.707 119.866 119.070 0.149 0.000 2.637 64 H HA 0.412 4.966 4.556 -0.003 0.000 0.363 64 H C -0.222 175.051 175.328 -0.092 0.000 1.131 64 H CA -0.608 55.463 56.048 0.039 0.000 1.183 64 H CB 1.589 31.436 29.762 0.141 0.000 1.637 64 H HN 0.047 nan 8.280 nan 0.000 0.531 65 R N 1.560 122.049 120.500 -0.018 0.000 2.807 65 R HA 0.546 4.883 4.340 -0.005 0.000 0.276 65 R C -1.369 174.980 176.300 0.081 0.000 0.979 65 R CA -1.154 54.932 56.100 -0.024 0.000 0.928 65 R CB 1.769 31.985 30.300 -0.141 0.000 1.191 65 R HN 0.279 nan 8.270 nan 0.000 0.471 66 L N 2.373 123.669 121.223 0.121 0.000 2.257 66 L HA 0.366 4.703 4.340 -0.005 0.000 0.290 66 L C -1.188 175.846 176.870 0.273 0.000 1.044 66 L CA -0.442 54.506 54.840 0.180 0.000 0.810 66 L CB 1.647 43.794 42.059 0.147 0.000 1.193 66 L HN 0.526 nan 8.230 nan 0.000 0.425 67 V N 7.101 127.163 119.914 0.246 0.000 2.394 67 V HA 0.531 4.648 4.120 -0.005 0.000 0.282 67 V C -0.487 175.831 176.094 0.374 0.000 1.031 67 V CA -0.406 62.044 62.300 0.250 0.000 0.881 67 V CB 0.739 32.638 31.823 0.126 0.000 0.982 67 V HN 0.791 nan 8.190 nan 0.000 0.451 68 Y N 2.640 123.121 120.300 0.303 0.000 2.655 68 Y HA 0.946 5.493 4.550 -0.004 0.000 0.336 68 Y C -0.524 175.526 175.900 0.251 0.000 1.154 68 Y CA -1.259 56.987 58.100 0.244 0.000 1.055 68 Y CB 1.620 40.104 38.460 0.040 0.000 1.295 68 Y HN 0.714 nan 8.280 nan 0.000 0.465 69 A N 0.928 123.853 122.820 0.175 0.000 2.498 69 A HA 0.844 5.161 4.320 -0.005 0.000 0.298 69 A C -1.976 175.635 177.584 0.046 0.000 1.075 69 A CA -0.883 51.106 52.037 -0.080 0.000 0.714 69 A CB 1.772 20.495 19.000 -0.461 0.000 1.299 69 A HN 0.835 nan 8.150 nan 0.000 0.407 70 V N 1.452 121.383 119.914 0.028 0.000 2.588 70 V HA 0.715 4.832 4.120 -0.005 0.000 0.304 70 V C 0.477 176.576 176.094 0.008 0.000 1.042 70 V CA 0.072 62.376 62.300 0.006 0.000 0.877 70 V CB 1.698 33.494 31.823 -0.045 0.000 0.996 70 V HN 1.266 nan 8.190 nan 0.000 0.425 71 T N -1.022 113.520 114.554 -0.020 0.000 2.804 71 T HA 0.307 4.654 4.350 -0.005 0.000 0.272 71 T C 0.864 175.556 174.700 -0.014 0.000 0.986 71 T CA -0.235 61.856 62.100 -0.015 0.000 0.999 71 T CB 1.452 70.305 68.868 -0.025 0.000 1.307 71 T HN 0.532 nan 8.240 nan 0.000 0.586 72 D N -0.172 120.221 120.400 -0.012 0.000 2.190 72 D HA -0.143 4.494 4.640 -0.005 0.000 0.200 72 D C 0.568 176.854 176.300 -0.023 0.000 0.992 72 D CA 1.604 55.596 54.000 -0.013 0.000 0.854 72 D CB 0.017 40.810 40.800 -0.011 0.000 0.936 72 D HN 0.728 nan 8.370 nan 0.000 0.462 73 D N -0.896 119.486 120.400 -0.029 0.000 2.740 73 D HA 0.095 4.732 4.640 -0.005 0.000 0.305 73 D C -1.287 174.985 176.300 -0.046 0.000 1.583 73 D CA -0.219 53.759 54.000 -0.037 0.000 0.790 73 D CB 0.486 41.268 40.800 -0.029 0.000 1.187 73 D HN 0.030 nan 8.370 nan 0.000 0.447 74 S N -0.606 115.062 115.700 -0.054 0.000 2.550 74 S HA 0.603 5.070 4.470 -0.005 0.000 0.270 74 S C -1.667 172.882 174.600 -0.084 0.000 1.145 74 S CA -1.009 57.151 58.200 -0.066 0.000 0.852 74 S CB 1.767 64.937 63.200 -0.051 0.000 1.119 74 S HN 0.096 nan 8.310 nan 0.000 0.465 75 L N 2.201 123.355 121.223 -0.115 0.000 2.319 75 L HA 0.703 5.040 4.340 -0.005 0.000 0.281 75 L C -1.844 174.939 176.870 -0.145 0.000 1.005 75 L CA -0.739 54.018 54.840 -0.139 0.000 0.828 75 L CB 0.800 42.730 42.059 -0.217 0.000 1.227 75 L HN 0.753 nan 8.230 nan 0.000 0.415 76 L N 6.616 127.799 121.223 -0.066 0.000 2.272 76 L HA 0.464 4.801 4.340 -0.005 0.000 0.289 76 L C -0.319 176.552 176.870 0.003 0.000 1.032 76 L CA -0.141 54.674 54.840 -0.042 0.000 0.810 76 L CB 1.191 43.266 42.059 0.027 0.000 1.205 76 L HN 0.399 nan 8.230 nan 0.000 0.422 77 I N 2.949 123.430 120.570 -0.148 0.000 2.304 77 I HA 0.292 4.459 4.170 -0.005 0.000 0.291 77 I C 1.137 177.317 176.117 0.105 0.000 1.018 77 I CA -0.026 61.207 61.300 -0.112 0.000 1.260 77 I CB 0.922 38.570 38.000 -0.587 0.000 1.390 77 I HN 0.743 nan 8.210 nan 0.000 0.475 78 A N 5.303 128.250 122.820 0.212 0.000 1.997 78 A HA 0.654 4.972 4.320 -0.005 0.000 0.212 78 A C 0.944 178.620 177.584 0.152 0.000 1.178 78 A CA 0.861 53.007 52.037 0.182 0.000 0.698 78 A CB 0.247 19.287 19.000 0.067 0.000 0.842 78 A HN 0.824 nan 8.150 nan 0.000 0.458 79 A N -2.438 120.486 122.820 0.174 0.000 2.583 79 A HA 0.470 4.787 4.320 -0.005 0.000 0.292 79 A C -0.405 177.309 177.584 0.216 0.000 1.045 79 A CA 0.170 52.317 52.037 0.185 0.000 0.672 79 A CB 0.005 19.076 19.000 0.118 0.000 1.283 79 A HN 1.326 nan 8.150 nan 0.000 0.419 80 C N -0.136 119.315 119.300 0.252 0.000 3.359 80 C HA 0.825 5.282 4.460 -0.005 0.000 0.279 80 C C -0.232 174.968 174.990 0.350 0.000 2.476 80 C CA -0.347 58.845 59.018 0.290 0.000 1.566 80 C CB -1.304 26.667 27.740 0.384 0.000 3.185 80 C HN 0.949 nan 8.230 nan 0.000 0.435 81 R N 0.308 120.926 120.500 0.197 0.000 2.604 81 R HA 0.564 4.902 4.340 -0.005 0.000 0.270 81 R C -1.033 175.291 176.300 0.039 0.000 1.052 81 R CA -0.146 55.985 56.100 0.050 0.000 0.902 81 R CB 1.254 31.302 30.300 -0.420 0.000 1.233 81 R HN 0.390 nan 8.270 nan 0.000 0.455 82 Y N -0.093 120.468 120.300 0.434 0.000 2.922 82 Y HA -0.335 4.212 4.550 -0.005 0.000 0.464 82 Y C 0.353 176.264 175.900 0.019 0.000 1.226 82 Y CA 1.069 59.195 58.100 0.043 0.000 2.409 82 Y CB -0.935 37.181 38.460 -0.574 0.000 1.270 82 Y HN 0.820 nan 8.280 nan 0.000 0.632 83 H N 0.118 119.321 119.070 0.221 0.000 2.469 83 H HA 0.441 4.996 4.556 -0.002 0.000 0.286 83 H C -0.926 174.632 175.328 0.383 0.000 1.106 83 H CA 0.342 56.554 56.048 0.272 0.000 1.055 83 H CB -0.072 29.850 29.762 0.266 0.000 1.618 83 H HN 0.400 nan 8.280 nan 0.000 0.559 84 Y N 0.000 120.437 120.300 0.229 0.000 2.660 84 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 84 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 84 Y CB 0.000 38.502 38.460 0.069 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758