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 1w8x_1_P DATA FIRST_RESID 1 DATA SEQUENCE MDKKKLLYWV GGGLVLILIW LWFRNRPAAQ VASNWEGPPY MTYNQPQAGS DATA SEQUENCE VTLPVAXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXDSITSQL DATA SEQUENCE NDYASSLNDY LASQAGV 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 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 D N 3.231 123.611 120.400 -0.034 0.000 2.828 2 D HA -0.110 4.530 4.640 -0.000 0.000 0.241 2 D C -0.653 175.610 176.300 -0.062 0.000 1.142 2 D CA 1.057 55.037 54.000 -0.034 0.000 0.755 2 D CB -0.669 40.108 40.800 -0.037 0.000 1.014 2 D HN 0.389 nan 8.370 nan 0.000 0.420 3 K N 1.297 121.678 120.400 -0.031 0.000 2.263 3 K HA 0.300 4.620 4.320 -0.000 0.000 0.272 3 K C 0.920 177.577 176.600 0.094 0.000 1.033 3 K CA -0.654 55.608 56.287 -0.041 0.000 0.884 3 K CB 1.698 34.166 32.500 -0.053 0.000 1.107 3 K HN 0.047 nan 8.250 nan 0.000 0.460 4 K N 1.569 122.018 120.400 0.082 0.000 2.159 4 K HA 0.024 4.344 4.320 -0.000 0.000 0.242 4 K C 0.611 177.419 176.600 0.346 0.000 1.043 4 K CA 0.160 56.557 56.287 0.184 0.000 0.856 4 K CB 0.414 33.039 32.500 0.208 0.000 1.072 4 K HN 0.368 nan 8.250 nan 0.000 0.514 5 K N 0.683 121.240 120.400 0.261 0.000 2.469 5 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 5 K C 0.087 176.803 176.600 0.193 0.000 1.028 5 K CA 0.108 56.508 56.287 0.188 0.000 1.170 5 K CB 0.033 32.554 32.500 0.036 0.000 0.874 5 K HN 0.218 nan 8.250 nan 0.000 0.507 6 L N -1.260 120.133 121.223 0.283 0.000 2.740 6 L HA 0.163 4.503 4.340 -0.000 0.000 0.217 6 L C 1.390 178.399 176.870 0.231 0.000 1.869 6 L CA -0.337 54.624 54.840 0.201 0.000 2.863 6 L CB -0.967 41.179 42.059 0.146 0.000 2.720 6 L HN -0.217 nan 8.230 nan 0.000 0.700 7 L N -0.669 120.621 121.223 0.111 0.000 2.034 7 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 7 L C 2.448 179.326 176.870 0.012 0.000 1.077 7 L CA 2.103 56.934 54.840 -0.015 0.000 0.769 7 L CB -1.247 40.694 42.059 -0.198 0.000 0.890 7 L HN 0.386 nan 8.230 nan 0.000 0.435 8 Y N -2.449 117.922 120.300 0.119 0.000 2.181 8 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 8 Y C 2.290 178.227 175.900 0.061 0.000 1.146 8 Y CA 1.378 59.512 58.100 0.056 0.000 1.164 8 Y CB -0.884 37.573 38.460 -0.005 0.000 0.982 8 Y HN 0.097 nan 8.280 nan 0.000 0.515 9 W N -0.887 120.517 121.300 0.174 0.000 2.325 9 W HA -0.217 4.443 4.660 0.000 0.000 0.299 9 W C 2.673 179.232 176.519 0.067 0.000 1.215 9 W CA 1.754 59.159 57.345 0.100 0.000 1.244 9 W CB -1.166 28.337 29.460 0.071 0.000 1.140 9 W HN -0.079 nan 8.180 nan 0.000 0.523 10 V N 0.995 121.057 119.914 0.246 0.000 2.392 10 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 10 V C 2.065 178.215 176.094 0.095 0.000 1.059 10 V CA 2.593 64.972 62.300 0.131 0.000 1.051 10 V CB -1.095 30.775 31.823 0.079 0.000 0.658 10 V HN 0.216 nan 8.190 nan 0.000 0.455 11 G N -0.846 108.003 108.800 0.082 0.000 2.408 11 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 11 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 11 G C 1.567 176.511 174.900 0.074 0.000 1.150 11 G CA 0.738 45.872 45.100 0.057 0.000 0.776 11 G HN 0.707 nan 8.290 nan 0.000 0.542 12 G N 0.839 109.682 108.800 0.073 0.000 2.418 12 G HA2 0.067 4.027 3.960 -0.000 0.000 0.217 12 G HA3 0.067 4.027 3.960 -0.000 0.000 0.217 12 G C 1.766 176.717 174.900 0.084 0.000 1.158 12 G CA 1.329 46.457 45.100 0.046 0.000 0.771 12 G HN 0.548 nan 8.290 nan 0.000 0.545 13 G N 0.947 109.808 108.800 0.102 0.000 2.418 13 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 13 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 13 G C 1.718 176.678 174.900 0.100 0.000 1.158 13 G CA 1.006 46.164 45.100 0.097 0.000 0.771 13 G HN 0.338 nan 8.290 nan 0.000 0.545 14 L N 0.430 121.709 121.223 0.092 0.000 2.042 14 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 14 L C 2.912 179.859 176.870 0.129 0.000 1.076 14 L CA 1.171 56.070 54.840 0.097 0.000 0.749 14 L CB -1.135 40.967 42.059 0.073 0.000 0.893 14 L HN 0.135 nan 8.230 nan 0.000 0.432 15 V N -0.579 119.406 119.914 0.119 0.000 2.295 15 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 15 V C 2.425 178.636 176.094 0.195 0.000 1.049 15 V CA 1.712 64.088 62.300 0.127 0.000 1.024 15 V CB -0.098 31.776 31.823 0.085 0.000 0.648 15 V HN 0.311 nan 8.190 nan 0.000 0.447 16 L N -0.034 121.318 121.223 0.215 0.000 2.017 16 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 16 L C 2.327 179.506 176.870 0.514 0.000 1.073 16 L CA 2.277 57.334 54.840 0.362 0.000 0.745 16 L CB -0.819 41.419 42.059 0.298 0.000 0.894 16 L HN 0.284 nan 8.230 nan 0.000 0.432 17 I N -1.139 119.607 120.570 0.293 0.000 2.226 17 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 17 I C 2.235 178.554 176.117 0.336 0.000 1.100 17 I CA 0.985 62.432 61.300 0.246 0.000 1.374 17 I CB -0.328 37.745 38.000 0.123 0.000 1.057 17 I HN 0.194 nan 8.210 nan 0.000 0.413 18 L N 0.351 121.770 121.223 0.326 0.000 2.046 18 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 18 L C 2.355 179.606 176.870 0.636 0.000 1.077 18 L CA 1.841 56.938 54.840 0.429 0.000 0.747 18 L CB -0.696 41.576 42.059 0.356 0.000 0.896 18 L HN 0.167 nan 8.230 nan 0.000 0.432 19 I N -2.363 118.485 120.570 0.464 0.000 2.252 19 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 19 I C 2.250 178.755 176.117 0.647 0.000 1.102 19 I CA 1.187 62.764 61.300 0.463 0.000 1.385 19 I CB -0.416 37.779 38.000 0.325 0.000 1.064 19 I HN 0.290 nan 8.210 nan 0.000 0.414 20 W N 0.807 122.332 121.300 0.376 0.000 2.358 20 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 20 W C 2.309 179.007 176.519 0.299 0.000 1.208 20 W CA 0.609 58.129 57.345 0.291 0.000 1.274 20 W CB -0.812 28.729 29.460 0.135 0.000 1.138 20 W HN 0.036 nan 8.180 nan 0.000 0.515 21 L N -1.816 119.685 121.223 0.464 0.000 2.017 21 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 21 L C 1.922 178.892 176.870 0.168 0.000 1.073 21 L CA 1.623 56.603 54.840 0.234 0.000 0.745 21 L CB -1.702 40.426 42.059 0.114 0.000 0.894 21 L HN -0.004 nan 8.230 nan 0.000 0.432 22 W N -0.858 120.505 121.300 0.105 0.000 2.335 22 W HA -0.181 4.479 4.660 -0.000 0.000 0.311 22 W C 2.514 178.990 176.519 -0.073 0.000 1.213 22 W CA 1.051 58.370 57.345 -0.043 0.000 1.274 22 W CB -0.902 28.458 29.460 -0.167 0.000 1.148 22 W HN 0.001 nan 8.180 nan 0.000 0.498 23 F N 0.209 120.286 119.950 0.213 0.000 2.095 23 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 23 F C 2.413 178.261 175.800 0.080 0.000 1.104 23 F CA 1.792 59.847 58.000 0.091 0.000 1.232 23 F CB -1.116 37.873 39.000 -0.019 0.000 0.987 23 F HN -0.223 nan 8.300 nan 0.000 0.475 24 R N 0.170 120.843 120.500 0.288 0.000 2.091 24 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 24 R C 1.955 178.316 176.300 0.101 0.000 1.136 24 R CA 1.592 57.798 56.100 0.178 0.000 0.959 24 R CB -0.669 29.733 30.300 0.170 0.000 0.856 24 R HN 0.264 nan 8.270 nan 0.000 0.437 25 N N 0.769 119.505 118.700 0.060 0.000 2.069 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 25 N C 1.721 177.236 175.510 0.009 0.000 1.031 25 N CA 1.403 54.447 53.050 -0.010 0.000 0.852 25 N CB -0.277 38.146 38.487 -0.106 0.000 1.018 25 N HN 0.223 nan 8.380 nan 0.000 0.423 26 R N -0.063 120.457 120.500 0.034 0.000 2.091 26 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 26 R C -0.759 175.570 176.300 0.048 0.000 1.136 26 R CA 1.358 57.478 56.100 0.034 0.000 0.959 26 R CB -0.974 29.339 30.300 0.022 0.000 0.856 26 R HN 0.417 nan 8.270 nan 0.000 0.437 27 P HA 0.182 nan 4.420 nan 0.000 0.264 27 P C 0.068 177.402 177.300 0.058 0.000 1.259 27 P CA 0.611 63.754 63.100 0.072 0.000 0.841 27 P CB 0.726 32.486 31.700 0.100 0.000 1.232 28 A N 0.030 122.879 122.820 0.049 0.000 2.278 28 A HA 0.478 4.798 4.320 -0.000 0.000 0.212 28 A C 1.190 178.788 177.584 0.024 0.000 1.213 28 A CA -0.003 52.057 52.037 0.039 0.000 0.840 28 A CB -0.676 18.344 19.000 0.034 0.000 0.866 28 A HN 0.238 nan 8.150 nan 0.000 0.489 29 A N 0.255 123.087 122.820 0.021 0.000 2.301 29 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 29 A C 0.125 177.725 177.584 0.026 0.000 1.185 29 A CA -0.485 51.560 52.037 0.014 0.000 0.830 29 A CB 0.134 19.137 19.000 0.004 0.000 1.112 29 A HN 0.558 nan 8.150 nan 0.000 0.508 30 Q N 1.037 120.851 119.800 0.025 0.000 2.337 30 Q HA 0.139 4.479 4.340 -0.000 0.000 0.270 30 Q C 0.319 176.345 176.000 0.043 0.000 1.002 30 Q CA -0.212 55.611 55.803 0.032 0.000 0.888 30 Q CB 1.281 30.036 28.738 0.028 0.000 1.222 30 Q HN 0.622 nan 8.270 nan 0.000 0.400 31 V N 2.857 122.797 119.914 0.044 0.000 2.165 31 V HA 0.206 4.326 4.120 -0.000 0.000 0.233 31 V C -0.292 175.838 176.094 0.061 0.000 1.424 31 V CA 0.907 63.238 62.300 0.053 0.000 1.454 31 V CB -1.581 30.265 31.823 0.040 0.000 1.497 31 V HN 0.780 nan 8.190 nan 0.000 0.494 32 A N 3.912 126.777 122.820 0.075 0.000 3.005 32 A HA 0.703 5.023 4.320 -0.000 0.000 0.282 32 A C 0.947 178.602 177.584 0.118 0.000 1.218 32 A CA 0.200 52.287 52.037 0.083 0.000 0.703 32 A CB 0.698 19.732 19.000 0.057 0.000 1.387 32 A HN 1.194 nan 8.150 nan 0.000 0.592 33 S N 0.034 115.803 115.700 0.115 0.000 2.650 33 S HA -0.028 4.442 4.470 -0.000 0.000 0.219 33 S C 0.531 175.222 174.600 0.151 0.000 0.960 33 S CA 0.780 59.057 58.200 0.129 0.000 0.925 33 S CB -0.618 62.620 63.200 0.064 0.000 0.775 33 S HN 0.534 nan 8.310 nan 0.000 0.525 34 N N 1.371 120.148 118.700 0.129 0.000 2.417 34 N HA -0.077 4.663 4.740 -0.000 0.000 0.187 34 N C 0.407 175.937 175.510 0.033 0.000 1.027 34 N CA 1.015 54.089 53.050 0.040 0.000 0.891 34 N CB -0.616 37.846 38.487 -0.041 0.000 0.956 34 N HN 0.688 nan 8.380 nan 0.000 0.442 35 W N 1.180 122.505 121.300 0.043 0.000 2.525 35 W HA -0.004 4.656 4.660 -0.000 0.000 0.259 35 W C 0.885 177.411 176.519 0.012 0.000 1.253 35 W CA 0.378 57.762 57.345 0.065 0.000 1.262 35 W CB -0.077 29.478 29.460 0.159 0.000 1.122 35 W HN 0.094 nan 8.180 nan 0.000 0.607 36 E N -2.655 117.650 120.200 0.175 0.000 3.166 36 E HA -0.184 4.166 4.350 -0.000 0.000 0.219 36 E C 0.969 177.591 176.600 0.038 0.000 1.331 36 E CA 0.337 56.776 56.400 0.066 0.000 1.887 36 E CB -1.720 28.004 29.700 0.041 0.000 2.076 36 E HN 0.133 nan 8.360 nan 0.000 0.560 37 G N 1.430 110.226 108.800 -0.006 0.000 2.421 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.300 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.300 37 G C -1.478 173.346 174.900 -0.127 0.000 0.974 37 G CA 0.594 45.664 45.100 -0.051 0.000 1.062 37 G HN 0.270 nan 8.290 nan 0.000 0.514 38 P HA 0.206 nan 4.420 nan 0.000 0.249 38 P C -2.423 174.662 177.300 -0.357 0.000 1.593 38 P CA -0.636 62.291 63.100 -0.289 0.000 0.896 38 P CB 0.235 31.823 31.700 -0.187 0.000 1.581 39 P HA 0.263 nan 4.420 nan 0.000 0.282 39 P C 0.216 177.431 177.300 -0.141 0.000 1.468 39 P CA -0.910 62.106 63.100 -0.140 0.000 1.017 39 P CB 0.534 32.194 31.700 -0.066 0.000 1.186 40 Y N 1.274 121.549 120.300 -0.043 0.000 2.465 40 Y HA -0.042 4.508 4.550 -0.000 0.000 0.289 40 Y C 1.967 177.805 175.900 -0.104 0.000 1.150 40 Y CA 1.114 59.173 58.100 -0.069 0.000 1.293 40 Y CB -0.454 37.989 38.460 -0.029 0.000 0.977 40 Y HN 0.236 nan 8.280 nan 0.000 0.556 41 M N -0.388 119.257 119.600 0.075 0.000 2.723 41 M HA 0.076 4.556 4.480 -0.000 0.000 0.270 41 M C 0.227 176.532 176.300 0.008 0.000 1.282 41 M CA 0.318 55.657 55.300 0.066 0.000 0.995 41 M CB 0.003 32.672 32.600 0.115 0.000 1.430 41 M HN -0.076 nan 8.290 nan 0.000 0.477 42 T N -0.549 113.930 114.554 -0.124 0.000 3.260 42 T HA 0.121 4.471 4.350 -0.000 0.000 0.254 42 T C 0.644 175.280 174.700 -0.106 0.000 0.951 42 T CA -0.095 61.949 62.100 -0.093 0.000 0.918 42 T CB -0.377 68.430 68.868 -0.102 0.000 1.098 42 T HN 0.336 nan 8.240 nan 0.000 0.563 43 Y N 1.212 121.527 120.300 0.025 0.000 2.352 43 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 43 Y C 2.257 178.166 175.900 0.014 0.000 1.136 43 Y CA 0.532 58.644 58.100 0.020 0.000 1.227 43 Y CB -0.262 38.210 38.460 0.021 0.000 0.991 43 Y HN 0.253 nan 8.280 nan 0.000 0.545 44 N N 0.057 118.852 118.700 0.160 0.000 2.124 44 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 44 N C -0.172 175.372 175.510 0.055 0.000 1.045 44 N CA 0.840 53.945 53.050 0.092 0.000 0.846 44 N CB -0.623 37.908 38.487 0.073 0.000 1.020 44 N HN 0.198 nan 8.380 nan 0.000 0.432 45 Q N 0.894 120.717 119.800 0.038 0.000 2.421 45 Q HA -0.131 4.209 4.340 -0.000 0.000 0.288 45 Q C -2.349 173.660 176.000 0.015 0.000 1.273 45 Q CA 0.206 56.019 55.803 0.017 0.000 0.888 45 Q CB -1.239 27.499 28.738 -0.001 0.000 0.978 45 Q HN 0.420 nan 8.270 nan 0.000 0.300 46 P HA 0.169 nan 4.420 nan 0.000 0.235 46 P C -0.640 176.663 177.300 0.006 0.000 1.666 46 P CA -0.516 62.589 63.100 0.009 0.000 1.401 46 P CB 1.186 32.893 31.700 0.012 0.000 1.230 47 Q N 0.719 120.520 119.800 0.003 0.000 2.389 47 Q HA 0.191 4.531 4.340 -0.000 0.000 0.204 47 Q C 1.110 177.110 176.000 -0.000 0.000 0.944 47 Q CA 0.953 56.757 55.803 0.000 0.000 0.908 47 Q CB 0.486 29.222 28.738 -0.002 0.000 1.002 47 Q HN 0.545 nan 8.270 nan 0.000 0.493 48 A N 0.469 123.289 122.820 -0.001 0.000 3.132 48 A HA 0.689 5.009 4.320 -0.000 0.000 0.202 48 A C 0.334 177.917 177.584 -0.001 0.000 1.689 48 A CA 0.187 52.222 52.037 -0.002 0.000 1.770 48 A CB -0.287 18.711 19.000 -0.004 0.000 1.510 48 A HN 0.220 nan 8.150 nan 0.000 0.470 49 G N 0.281 109.080 108.800 -0.002 0.000 2.452 49 G HA2 0.533 4.493 3.960 -0.000 0.000 0.324 49 G HA3 0.533 4.493 3.960 -0.000 0.000 0.324 49 G C 0.131 175.030 174.900 -0.001 0.000 1.214 49 G CA 0.405 45.504 45.100 -0.001 0.000 0.947 49 G HN 1.625 nan 8.290 nan 0.000 0.478 50 S N 0.162 115.862 115.700 0.000 0.000 2.734 50 S HA 0.023 4.493 4.470 -0.000 0.000 0.330 50 S C 0.590 175.189 174.600 -0.001 0.000 1.230 50 S CA 0.401 58.602 58.200 0.001 0.000 1.009 50 S CB 0.355 63.556 63.200 0.001 0.000 0.685 50 S HN 2.458 nan 8.310 nan 0.000 0.468 51 V N 2.320 122.234 119.914 -0.001 0.000 3.865 51 V HA -0.068 4.052 4.120 -0.000 0.000 0.463 51 V C 0.007 176.099 176.094 -0.004 0.000 0.682 51 V CA 1.562 63.861 62.300 -0.002 0.000 1.913 51 V CB -1.600 30.221 31.823 -0.004 0.000 2.326 51 V HN 1.567 nan 8.190 nan 0.000 0.496 52 T N 7.333 121.885 114.554 -0.003 0.000 2.838 52 T HA 0.981 5.331 4.350 -0.000 0.000 0.292 52 T C -0.873 173.825 174.700 -0.004 0.000 1.113 52 T CA -0.489 61.609 62.100 -0.004 0.000 1.008 52 T CB 1.803 70.670 68.868 -0.001 0.000 1.259 52 T HN 0.845 nan 8.240 nan 0.000 0.520 53 L N 1.317 122.537 121.223 -0.005 0.000 2.568 53 L HA 0.603 4.943 4.340 -0.000 0.000 0.257 53 L C -1.740 175.130 176.870 -0.001 0.000 1.024 53 L CA -1.094 53.743 54.840 -0.004 0.000 0.854 53 L CB 1.377 43.429 42.059 -0.011 0.000 1.460 53 L HN 0.511 nan 8.230 nan 0.000 0.409 54 P HA 0.340 nan 4.420 nan 0.000 0.269 54 P C -0.621 176.690 177.300 0.018 0.000 1.169 54 P CA 0.179 63.287 63.100 0.013 0.000 0.922 54 P CB 2.139 33.849 31.700 0.016 0.000 1.245 55 V N -0.249 119.672 119.914 0.012 0.000 3.078 55 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 55 V C -0.555 175.538 176.094 -0.002 0.000 1.138 55 V CA -0.746 61.565 62.300 0.018 0.000 1.007 55 V CB 1.809 33.649 31.823 0.029 0.000 1.045 55 V HN 0.265 nan 8.190 nan 0.000 0.432 95 S N 0.856 116.561 115.700 0.009 0.000 2.537 95 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 95 S C 0.095 174.704 174.600 0.014 0.000 1.272 95 S CA -0.638 57.569 58.200 0.013 0.000 1.050 95 S CB 0.690 63.897 63.200 0.012 0.000 0.961 95 S HN 0.393 nan 8.310 nan 0.000 0.496 96 I N 3.144 123.726 120.570 0.020 0.000 2.382 96 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 96 I C 0.615 176.749 176.117 0.028 0.000 1.002 96 I CA -0.570 60.743 61.300 0.022 0.000 1.135 96 I CB 1.895 39.910 38.000 0.024 0.000 1.288 96 I HN 0.763 nan 8.210 nan 0.000 0.448 97 T N 1.332 115.900 114.554 0.023 0.000 3.051 97 T HA -0.063 4.287 4.350 -0.000 0.000 0.255 97 T C 1.793 176.509 174.700 0.026 0.000 1.085 97 T CA 1.151 63.264 62.100 0.023 0.000 1.109 97 T CB 0.142 69.020 68.868 0.016 0.000 0.921 97 T HN 0.733 nan 8.240 nan 0.000 0.488 98 S N 1.338 117.054 115.700 0.027 0.000 2.421 98 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 98 S C 1.793 176.416 174.600 0.038 0.000 1.035 98 S CA 0.178 58.395 58.200 0.028 0.000 0.953 98 S CB -0.085 63.128 63.200 0.023 0.000 0.810 98 S HN 0.469 nan 8.310 nan 0.000 0.497 99 Q N -0.629 119.202 119.800 0.053 0.000 2.254 99 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 99 Q C 1.134 177.213 176.000 0.131 0.000 0.815 99 Q CA -0.028 55.823 55.803 0.081 0.000 0.961 99 Q CB 0.264 29.050 28.738 0.081 0.000 1.140 99 Q HN 0.350 nan 8.270 nan 0.000 0.502 100 L N 0.767 122.065 121.223 0.125 0.000 2.354 100 L HA 0.044 4.384 4.340 -0.000 0.000 0.212 100 L C 1.527 178.496 176.870 0.165 0.000 1.091 100 L CA 0.841 55.785 54.840 0.174 0.000 0.828 100 L CB -0.439 41.675 42.059 0.091 0.000 0.973 100 L HN 0.094 nan 8.230 nan 0.000 0.461 101 N N 0.572 119.332 118.700 0.099 0.000 2.133 101 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 101 N C 1.346 176.896 175.510 0.067 0.000 1.012 101 N CA 1.593 54.685 53.050 0.072 0.000 0.871 101 N CB -0.370 38.140 38.487 0.039 0.000 1.011 101 N HN 0.352 nan 8.380 nan 0.000 0.435 102 D N -0.197 120.225 120.400 0.037 0.000 2.087 102 D HA -0.145 4.495 4.640 -0.000 0.000 0.192 102 D C 1.960 178.243 176.300 -0.028 0.000 0.993 102 D CA 1.124 55.093 54.000 -0.052 0.000 0.828 102 D CB -0.682 40.015 40.800 -0.173 0.000 0.968 102 D HN 0.365 nan 8.370 nan 0.000 0.448 103 Y N 1.323 121.652 120.300 0.048 0.000 2.114 103 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 103 Y C 2.561 178.495 175.900 0.056 0.000 1.165 103 Y CA 1.315 59.451 58.100 0.059 0.000 1.148 103 Y CB -0.749 37.736 38.460 0.043 0.000 0.972 103 Y HN -0.052 nan 8.280 nan 0.000 0.504 104 A N -0.088 122.850 122.820 0.197 0.000 1.902 104 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 104 A C 2.463 180.094 177.584 0.078 0.000 1.181 104 A CA 2.271 54.377 52.037 0.114 0.000 0.623 104 A CB -1.209 17.840 19.000 0.081 0.000 0.818 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 S N 0.488 116.221 115.700 0.056 0.000 2.368 105 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 105 S C 2.168 176.771 174.600 0.005 0.000 1.029 105 S CA 1.804 60.012 58.200 0.013 0.000 0.988 105 S CB -0.977 62.219 63.200 -0.006 0.000 0.838 105 S HN 0.967 nan 8.310 nan 0.000 0.462 106 S N 2.392 118.128 115.700 0.059 0.000 2.383 106 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 106 S C 1.794 176.579 174.600 0.307 0.000 1.026 106 S CA 1.100 59.377 58.200 0.128 0.000 0.981 106 S CB -0.855 62.533 63.200 0.314 0.000 0.818 106 S HN 0.378 nan 8.310 nan 0.000 0.472 107 L N 2.616 123.983 121.223 0.239 0.000 2.046 107 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 107 L C 2.460 179.388 176.870 0.097 0.000 1.077 107 L CA 1.516 56.466 54.840 0.183 0.000 0.747 107 L CB -1.247 40.877 42.059 0.110 0.000 0.896 107 L HN 0.263 nan 8.230 nan 0.000 0.432 108 N N -0.236 118.486 118.700 0.037 0.000 2.106 108 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 108 N C 1.525 176.986 175.510 -0.082 0.000 1.029 108 N CA 1.292 54.333 53.050 -0.015 0.000 0.848 108 N CB -0.432 38.047 38.487 -0.014 0.000 1.007 108 N HN 0.294 nan 8.380 nan 0.000 0.423 109 D N -0.154 120.154 120.400 -0.153 0.000 2.123 109 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 109 D C 1.854 177.881 176.300 -0.454 0.000 0.992 109 D CA 1.054 54.867 54.000 -0.311 0.000 0.833 109 D CB -0.472 40.092 40.800 -0.393 0.000 0.954 109 D HN 0.372 nan 8.370 nan 0.000 0.455 110 Y N 0.271 120.278 120.300 -0.488 0.000 2.181 110 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 110 Y C 2.251 177.934 175.900 -0.361 0.000 1.146 110 Y CA 0.463 58.144 58.100 -0.699 0.000 1.164 110 Y CB -0.477 37.526 38.460 -0.762 0.000 0.982 110 Y HN -0.069 nan 8.280 nan 0.000 0.515 111 L N -0.176 121.012 121.223 -0.059 0.000 2.046 111 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 111 L C 2.591 179.420 176.870 -0.069 0.000 1.077 111 L CA 1.912 56.726 54.840 -0.045 0.000 0.747 111 L CB -1.473 40.576 42.059 -0.017 0.000 0.896 111 L HN 0.200 nan 8.230 nan 0.000 0.432 112 A N -0.461 122.304 122.820 -0.092 0.000 1.933 112 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 112 A C 2.553 180.079 177.584 -0.096 0.000 1.175 112 A CA 2.027 54.014 52.037 -0.082 0.000 0.628 112 A CB -0.921 18.026 19.000 -0.089 0.000 0.814 112 A HN 0.536 nan 8.150 nan 0.000 0.444 113 S N -0.153 115.450 115.700 -0.161 0.000 2.356 113 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 113 S C 1.939 176.494 174.600 -0.076 0.000 1.032 113 S CA 1.502 59.614 58.200 -0.146 0.000 1.005 113 S CB -0.699 62.334 63.200 -0.279 0.000 0.867 113 S HN 0.681 nan 8.310 nan 0.000 0.449 114 Q N 1.197 120.954 119.800 -0.072 0.000 2.224 114 Q HA 0.207 4.547 4.340 -0.000 0.000 0.203 114 Q C 1.951 177.915 176.000 -0.059 0.000 0.970 114 Q CA 1.027 56.805 55.803 -0.040 0.000 0.865 114 Q CB -0.391 28.334 28.738 -0.022 0.000 0.922 114 Q HN 0.777 nan 8.270 nan 0.000 0.445 115 A N 0.877 123.665 122.820 -0.052 0.000 2.310 115 A HA 0.334 4.654 4.320 -0.000 0.000 0.230 115 A C 0.598 178.182 177.584 0.000 0.000 1.294 115 A CA 0.457 52.469 52.037 -0.043 0.000 0.898 115 A CB -0.215 18.768 19.000 -0.029 0.000 0.917 115 A HN 0.239 nan 8.150 nan 0.000 0.491 116 G N -2.492 106.317 108.800 0.015 0.000 2.620 116 G HA2 0.779 4.739 3.960 -0.000 0.000 0.301 116 G HA3 0.779 4.739 3.960 -0.000 0.000 0.301 116 G C -0.875 174.080 174.900 0.092 0.000 1.347 116 G CA 0.181 45.313 45.100 0.053 0.000 0.971 116 G HN 1.297 nan 8.290 nan 0.000 0.488 117 V N 0.000 120.002 119.914 0.146 0.000 2.409 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 117 V CA 0.000 nan 62.300 nan 0.000 1.235 117 V CB 0.000 nan 31.823 nan 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556