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 3m88_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPHMXXXXXX XXXXXXXXXX XAIHILTEKE DHATLHISFN DLIKIQLRTN DATA SEQUENCE PSTGYAWNIE YPTDTFSLSQ DTIKAEXXXX XXXXFPSIRE IQLKPLKVGT DATA SEQUENCE TTIKLGYSRP WEKGKEPLRS LTYSVVIR 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 -4 G C 0.000 174.910 174.900 0.016 0.000 0.946 -4 G CA 0.000 45.110 45.100 0.016 0.000 0.502 -3 P HA 0.373 nan 4.420 nan 0.000 0.279 -3 P C 0.851 178.172 177.300 0.036 0.000 1.276 -3 P CA -0.620 62.493 63.100 0.022 0.000 0.801 -3 P CB 1.035 32.736 31.700 0.002 0.000 1.127 -2 H N 0.088 119.135 119.070 -0.038 0.000 2.319 -2 H HA -0.077 4.509 4.556 0.049 0.000 0.299 -2 H C 0.708 175.994 175.328 -0.070 0.000 1.092 -2 H CA 1.779 57.800 56.048 -0.046 0.000 1.302 -2 H CB 0.335 30.071 29.762 -0.043 0.000 1.373 -2 H HN 0.534 nan 8.280 nan 0.000 0.497 18 I N 3.068 123.428 120.570 -0.350 0.000 2.362 18 I HA 0.387 4.587 4.170 0.050 0.000 0.289 18 I C -0.563 175.303 176.117 -0.418 0.000 0.994 18 I CA -0.450 60.684 61.300 -0.277 0.000 1.158 18 I CB 1.479 39.385 38.000 -0.157 0.000 1.315 18 I HN 0.589 nan 8.210 nan 0.000 0.451 19 H N 7.184 126.197 119.070 -0.096 0.000 2.504 19 H HA 0.489 5.074 4.556 0.048 0.000 0.322 19 H C -0.511 174.729 175.328 -0.147 0.000 1.055 19 H CA -0.497 55.483 56.048 -0.113 0.000 1.231 19 H CB 1.977 31.668 29.762 -0.119 0.000 1.417 19 H HN 0.400 nan 8.280 nan 0.000 0.472 20 I N 4.683 125.218 120.570 -0.059 0.000 2.321 20 I HA 0.071 4.271 4.170 0.050 0.000 0.291 20 I C -0.630 175.395 176.117 -0.153 0.000 0.998 20 I CA -0.663 60.570 61.300 -0.110 0.000 1.227 20 I CB 0.944 38.884 38.000 -0.100 0.000 1.368 20 I HN 0.154 nan 8.210 nan 0.000 0.466 21 L N 6.511 127.594 121.223 -0.233 0.000 2.322 21 L HA 0.615 4.985 4.340 0.050 0.000 0.281 21 L C 0.418 177.147 176.870 -0.236 0.000 1.014 21 L CA -0.209 54.424 54.840 -0.345 0.000 0.815 21 L CB 1.692 43.316 42.059 -0.726 0.000 1.247 21 L HN 0.695 nan 8.230 nan 0.000 0.421 22 T N -1.861 112.603 114.554 -0.150 0.000 2.724 22 T HA 0.462 4.842 4.350 0.050 0.000 0.274 22 T C 0.827 175.504 174.700 -0.038 0.000 0.984 22 T CA -0.527 61.502 62.100 -0.117 0.000 1.024 22 T CB 0.940 69.739 68.868 -0.114 0.000 1.320 22 T HN 0.405 nan 8.240 nan 0.000 0.555 23 E N 0.352 120.495 120.200 -0.095 0.000 2.171 23 E HA -0.093 4.287 4.350 0.050 0.000 0.197 23 E C 1.891 178.488 176.600 -0.005 0.000 0.997 23 E CA 1.403 57.766 56.400 -0.062 0.000 0.810 23 E CB -0.322 29.328 29.700 -0.083 0.000 0.738 23 E HN 0.602 nan 8.360 nan 0.000 0.467 24 K N 0.338 120.733 120.400 -0.009 0.000 2.280 24 K HA -0.141 4.209 4.320 0.050 0.000 0.202 24 K C 1.141 177.768 176.600 0.045 0.000 1.047 24 K CA 1.020 57.313 56.287 0.010 0.000 0.942 24 K CB 0.023 32.519 32.500 -0.007 0.000 0.739 24 K HN 0.045 nan 8.250 nan 0.000 0.457 25 E N 0.937 121.188 120.200 0.085 0.000 2.465 25 E HA -0.007 4.372 4.350 0.050 0.000 0.191 25 E C -0.558 176.193 176.600 0.253 0.000 1.053 25 E CA -0.042 56.438 56.400 0.135 0.000 0.869 25 E CB -0.054 29.667 29.700 0.035 0.000 0.977 25 E HN 0.142 nan 8.360 nan 0.000 0.483 26 D N 0.307 120.785 120.400 0.131 0.000 2.571 26 D HA -0.167 4.503 4.640 0.050 0.000 0.231 26 D C 0.325 176.620 176.300 -0.008 0.000 1.133 26 D CA 0.959 54.899 54.000 -0.101 0.000 0.862 26 D CB 0.271 40.956 40.800 -0.191 0.000 1.179 26 D HN 0.240 nan 8.370 nan 0.000 0.474 27 H N -0.686 118.394 119.070 0.017 0.000 3.641 27 H HA -0.198 4.389 4.556 0.052 0.000 0.193 27 H C 0.239 175.607 175.328 0.068 0.000 1.013 27 H CA 0.985 57.052 56.048 0.031 0.000 1.212 27 H CB -1.877 27.896 29.762 0.018 0.000 1.089 27 H HN 0.479 nan 8.280 nan 0.000 0.339 28 A N 1.044 123.983 122.820 0.198 0.000 2.332 28 A HA 0.505 4.855 4.320 0.050 0.000 0.258 28 A C 0.643 178.291 177.584 0.106 0.000 1.087 28 A CA 0.556 52.678 52.037 0.143 0.000 0.802 28 A CB 0.538 19.607 19.000 0.115 0.000 1.042 28 A HN 0.217 nan 8.150 nan 0.000 0.489 29 T N 1.658 116.244 114.554 0.054 0.000 2.779 29 T HA 0.480 4.859 4.350 0.050 0.000 0.280 29 T C -0.816 173.834 174.700 -0.085 0.000 0.987 29 T CA -0.154 61.928 62.100 -0.030 0.000 0.966 29 T CB 0.841 69.687 68.868 -0.036 0.000 0.933 29 T HN 0.538 nan 8.240 nan 0.000 0.442 30 L N 4.272 125.385 121.223 -0.183 0.000 2.313 30 L HA 0.536 4.906 4.340 0.050 0.000 0.283 30 L C -1.121 175.562 176.870 -0.312 0.000 1.013 30 L CA -0.532 54.194 54.840 -0.191 0.000 0.816 30 L CB 0.758 42.687 42.059 -0.215 0.000 1.236 30 L HN 0.646 nan 8.230 nan 0.000 0.419 31 H N 5.943 124.941 119.070 -0.121 0.000 2.541 31 H HA 0.648 5.235 4.556 0.051 0.000 0.316 31 H C -0.187 175.047 175.328 -0.157 0.000 1.043 31 H CA -0.157 55.835 56.048 -0.094 0.000 1.232 31 H CB 0.991 30.727 29.762 -0.042 0.000 1.406 31 H HN 0.699 nan 8.280 nan 0.000 0.469 32 I N -0.909 119.619 120.570 -0.069 0.000 3.042 32 I HA 0.628 4.828 4.170 0.050 0.000 0.310 32 I C -0.315 175.819 176.117 0.028 0.000 1.117 32 I CA -1.086 60.155 61.300 -0.099 0.000 1.003 32 I CB 2.385 40.236 38.000 -0.248 0.000 1.228 32 I HN 0.436 nan 8.210 nan 0.000 0.443 33 S N 1.283 117.016 115.700 0.056 0.000 2.632 33 S HA 0.352 4.852 4.470 0.050 0.000 0.271 33 S C 0.734 175.359 174.600 0.041 0.000 1.260 33 S CA -0.467 57.772 58.200 0.064 0.000 1.010 33 S CB 0.665 63.864 63.200 -0.001 0.000 0.965 33 S HN 0.644 nan 8.310 nan 0.000 0.534 34 F N 2.778 122.724 119.950 -0.007 0.000 2.365 34 F HA 0.071 4.628 4.527 0.050 0.000 0.300 34 F C 1.539 177.331 175.800 -0.013 0.000 1.090 34 F CA 1.062 59.052 58.000 -0.017 0.000 1.408 34 F CB -0.392 38.591 39.000 -0.028 0.000 1.060 34 F HN 0.607 nan 8.300 nan 0.000 0.534 35 N N -0.264 117.931 118.700 -0.843 0.000 2.235 35 N HA 0.021 4.791 4.740 0.050 0.000 0.209 35 N C -0.717 174.611 175.510 -0.303 0.000 1.122 35 N CA -0.148 52.512 53.050 -0.650 0.000 0.845 35 N CB -0.605 37.342 38.487 -0.899 0.000 1.004 35 N HN 0.228 nan 8.380 nan 0.000 0.499 36 D N 0.959 121.262 120.400 -0.162 0.000 2.411 36 D HA 0.284 4.954 4.640 0.050 0.000 0.251 36 D C -0.281 176.019 176.300 -0.000 0.000 1.201 36 D CA -0.246 53.733 54.000 -0.035 0.000 0.996 36 D CB 1.291 42.170 40.800 0.132 0.000 1.101 36 D HN 0.113 nan 8.370 nan 0.000 0.504 37 L N 0.447 121.681 121.223 0.019 0.000 2.362 37 L HA 0.516 4.886 4.340 0.050 0.000 0.271 37 L C -1.211 175.672 176.870 0.022 0.000 1.002 37 L CA -0.443 54.398 54.840 0.001 0.000 0.818 37 L CB 1.445 43.482 42.059 -0.037 0.000 1.298 37 L HN 0.300 nan 8.230 nan 0.000 0.420 38 I N 4.201 124.748 120.570 -0.038 0.000 2.377 38 I HA 0.392 4.592 4.170 0.050 0.000 0.293 38 I C -0.388 175.650 176.117 -0.133 0.000 0.987 38 I CA -0.566 60.677 61.300 -0.095 0.000 1.185 38 I CB 1.286 39.154 38.000 -0.220 0.000 1.341 38 I HN 0.502 nan 8.210 nan 0.000 0.455 39 K N 7.390 127.714 120.400 -0.127 0.000 2.394 39 K HA 0.584 4.934 4.320 0.050 0.000 0.260 39 K C -0.993 175.507 176.600 -0.167 0.000 0.967 39 K CA -0.481 55.727 56.287 -0.131 0.000 0.855 39 K CB 1.909 34.346 32.500 -0.104 0.000 1.101 39 K HN 0.476 nan 8.250 nan 0.000 0.433 40 I N 3.171 123.635 120.570 -0.176 0.000 2.331 40 I HA 0.162 4.362 4.170 0.050 0.000 0.292 40 I C -0.208 175.793 176.117 -0.193 0.000 0.998 40 I CA -0.495 60.685 61.300 -0.200 0.000 1.267 40 I CB 1.221 39.111 38.000 -0.182 0.000 1.386 40 I HN 0.379 nan 8.210 nan 0.000 0.476 41 Q N 7.458 127.134 119.800 -0.208 0.000 2.309 41 Q HA 0.677 5.047 4.340 0.050 0.000 0.270 41 Q C -1.384 174.458 176.000 -0.263 0.000 1.023 41 Q CA -0.547 55.138 55.803 -0.197 0.000 0.758 41 Q CB 2.778 31.430 28.738 -0.144 0.000 1.247 41 Q HN 0.560 nan 8.270 nan 0.000 0.455 42 L N 1.626 122.656 121.223 -0.321 0.000 2.401 42 L HA 0.600 4.970 4.340 0.050 0.000 0.266 42 L C -0.280 176.436 176.870 -0.256 0.000 0.991 42 L CA -0.993 53.585 54.840 -0.437 0.000 0.818 42 L CB 2.245 43.699 42.059 -1.009 0.000 1.321 42 L HN 0.402 nan 8.230 nan 0.000 0.413 43 R N 0.620 120.940 120.500 -0.300 0.000 2.539 43 R HA 0.551 4.921 4.340 0.050 0.000 0.275 43 R C -0.282 175.925 176.300 -0.155 0.000 1.077 43 R CA -0.054 55.835 56.100 -0.352 0.000 1.097 43 R CB 1.371 31.165 30.300 -0.844 0.000 1.018 43 R HN 0.603 nan 8.270 nan 0.000 0.483 44 T N 0.523 115.195 114.554 0.196 0.000 2.821 44 T HA 0.235 4.615 4.350 0.050 0.000 0.306 44 T C -1.660 173.384 174.700 0.574 0.000 1.313 44 T CA -0.848 61.556 62.100 0.506 0.000 1.012 44 T CB 1.374 70.571 68.868 0.548 0.000 1.298 44 T HN 0.536 nan 8.240 nan 0.000 0.502 45 N N 2.555 121.581 118.700 0.542 0.000 2.690 45 N HA 0.417 5.187 4.740 0.050 0.000 0.255 45 N C -2.285 173.377 175.510 0.253 0.000 1.195 45 N CA -1.924 51.318 53.050 0.319 0.000 0.790 45 N CB 1.812 40.407 38.487 0.180 0.000 1.216 45 N HN 0.272 nan 8.380 nan 0.000 0.528 46 P HA -0.080 nan 4.420 nan 0.000 0.221 46 P C 1.316 178.685 177.300 0.116 0.000 1.150 46 P CA 0.919 64.109 63.100 0.150 0.000 0.800 46 P CB 0.254 32.035 31.700 0.135 0.000 0.787 47 S N -0.950 114.816 115.700 0.110 0.000 2.442 47 S HA -0.119 4.381 4.470 0.050 0.000 0.236 47 S C 1.516 176.169 174.600 0.088 0.000 1.007 47 S CA 1.756 60.007 58.200 0.085 0.000 0.965 47 S CB -1.738 61.505 63.200 0.072 0.000 0.773 47 S HN 0.297 nan 8.310 nan 0.000 0.504 48 T N -3.891 110.730 114.554 0.111 0.000 3.129 48 T HA 0.627 5.007 4.350 0.050 0.000 0.267 48 T C 1.356 176.100 174.700 0.074 0.000 1.018 48 T CA 0.305 62.476 62.100 0.118 0.000 0.903 48 T CB 0.248 69.210 68.868 0.157 0.000 1.067 48 T HN 1.064 nan 8.240 nan 0.000 0.549 49 G N 0.682 109.510 108.800 0.047 0.000 2.217 49 G HA2 -0.250 3.740 3.960 0.050 0.000 0.246 49 G HA3 -0.250 3.740 3.960 0.050 0.000 0.246 49 G C -0.139 174.555 174.900 -0.343 0.000 0.990 49 G CA -0.353 44.716 45.100 -0.051 0.000 0.627 49 G HN 0.590 nan 8.290 nan 0.000 0.522 50 Y N 1.424 121.559 120.300 -0.274 0.000 2.336 50 Y HA 0.535 5.112 4.550 0.044 0.000 0.331 50 Y C 0.757 176.421 175.900 -0.394 0.000 1.211 50 Y CA 0.633 58.395 58.100 -0.564 0.000 1.346 50 Y CB 1.422 39.345 38.460 -0.894 0.000 1.271 50 Y HN 0.677 nan 8.280 nan 0.000 0.538 51 A N 2.493 125.116 122.820 -0.327 0.000 2.574 51 A HA 0.552 4.902 4.320 0.050 0.000 0.297 51 A C -1.972 175.584 177.584 -0.047 0.000 1.062 51 A CA -0.942 51.063 52.037 -0.053 0.000 0.686 51 A CB 0.552 19.550 19.000 -0.004 0.000 1.285 51 A HN 0.793 nan 8.150 nan 0.000 0.403 52 W N 1.974 123.420 121.300 0.243 0.000 2.238 52 W HA 0.430 5.109 4.660 0.031 0.000 0.321 52 W C 0.157 176.732 176.519 0.093 0.000 1.293 52 W CA 0.320 57.787 57.345 0.203 0.000 1.204 52 W CB 0.910 30.471 29.460 0.167 0.000 1.167 52 W HN 0.588 nan 8.180 nan 0.000 0.553 53 N N 3.992 122.882 118.700 0.316 0.000 2.284 53 N HA 0.518 5.288 4.740 0.050 0.000 0.300 53 N C -1.464 174.159 175.510 0.188 0.000 1.047 53 N CA -0.742 52.417 53.050 0.181 0.000 0.821 53 N CB 2.618 41.154 38.487 0.082 0.000 1.337 53 N HN 0.377 nan 8.380 nan 0.000 0.482 54 I N 0.356 120.999 120.570 0.121 0.000 2.530 54 I HA 0.513 4.713 4.170 0.050 0.000 0.297 54 I C -0.384 175.727 176.117 -0.011 0.000 1.011 54 I CA -0.374 60.988 61.300 0.103 0.000 1.107 54 I CB 1.527 39.618 38.000 0.150 0.000 1.285 54 I HN 0.616 nan 8.210 nan 0.000 0.436 55 E N 6.090 126.289 120.200 -0.002 0.000 2.314 55 E HA 0.669 5.049 4.350 0.050 0.000 0.272 55 E C -2.020 174.579 176.600 -0.002 0.000 0.884 55 E CA -0.399 55.927 56.400 -0.125 0.000 0.753 55 E CB 2.033 31.704 29.700 -0.048 0.000 1.213 55 E HN 0.609 nan 8.360 nan 0.000 0.432 56 Y N -1.486 118.875 120.300 0.103 0.000 2.656 56 Y HA 0.736 5.310 4.550 0.041 0.000 0.334 56 Y C -2.901 173.073 175.900 0.122 0.000 1.179 56 Y CA -3.153 55.036 58.100 0.149 0.000 1.050 56 Y CB 0.091 38.714 38.460 0.272 0.000 1.308 56 Y HN 0.453 nan 8.280 nan 0.000 0.456 57 P HA 0.186 nan 4.420 nan 0.000 0.269 57 P C -0.205 177.224 177.300 0.214 0.000 1.215 57 P CA -0.188 63.018 63.100 0.176 0.000 0.780 57 P CB 0.488 32.258 31.700 0.117 0.000 0.898 58 T N -1.655 112.968 114.554 0.115 0.000 2.900 58 T HA 0.115 4.495 4.350 0.050 0.000 0.307 58 T C 0.179 174.928 174.700 0.082 0.000 1.065 58 T CA -0.424 61.742 62.100 0.109 0.000 1.105 58 T CB -0.024 68.878 68.868 0.057 0.000 0.979 58 T HN 0.522 nan 8.240 nan 0.000 0.544 59 D N 0.268 120.715 120.400 0.079 0.000 2.870 59 D HA -0.138 4.532 4.640 0.050 0.000 0.228 59 D C 0.731 177.006 176.300 -0.041 0.000 1.147 59 D CA 1.443 55.458 54.000 0.024 0.000 0.757 59 D CB -1.550 39.255 40.800 0.008 0.000 1.091 59 D HN 0.783 nan 8.370 nan 0.000 0.429 60 T N -1.822 112.692 114.554 -0.066 0.000 3.058 60 T HA 0.233 4.613 4.350 0.050 0.000 0.247 60 T C 0.351 174.666 174.700 -0.641 0.000 0.987 60 T CA 0.260 62.148 62.100 -0.352 0.000 1.062 60 T CB 0.574 69.216 68.868 -0.377 0.000 1.048 60 T HN 0.057 nan 8.240 nan 0.000 0.468 61 F N 1.988 121.876 119.950 -0.102 0.000 2.565 61 F HA 0.584 5.144 4.527 0.054 0.000 0.313 61 F C 0.162 175.923 175.800 -0.064 0.000 1.091 61 F CA -1.434 56.445 58.000 -0.202 0.000 0.915 61 F CB 1.628 40.286 39.000 -0.570 0.000 1.208 61 F HN -0.088 nan 8.300 nan 0.000 0.453 62 S N 2.011 117.806 115.700 0.158 0.000 2.541 62 S HA 0.655 5.155 4.470 0.050 0.000 0.283 62 S C -0.944 173.720 174.600 0.107 0.000 1.196 62 S CA -0.752 57.527 58.200 0.131 0.000 1.062 62 S CB 1.655 64.909 63.200 0.089 0.000 1.009 62 S HN 0.631 nan 8.310 nan 0.000 0.502 63 L N 3.518 124.813 121.223 0.120 0.000 2.312 63 L HA 0.393 4.763 4.340 0.050 0.000 0.287 63 L C 1.105 178.008 176.870 0.055 0.000 1.091 63 L CA 0.283 55.176 54.840 0.089 0.000 0.846 63 L CB 0.369 42.505 42.059 0.129 0.000 1.219 63 L HN 0.942 nan 8.230 nan 0.000 0.439 64 S N 2.815 118.532 115.700 0.029 0.000 2.446 64 S HA 0.095 4.595 4.470 0.050 0.000 0.225 64 S C 0.635 175.245 174.600 0.016 0.000 1.016 64 S CA 0.184 58.397 58.200 0.022 0.000 0.943 64 S CB -0.084 63.123 63.200 0.011 0.000 0.786 64 S HN 0.747 nan 8.310 nan 0.000 0.508 65 Q N -0.264 119.542 119.800 0.010 0.000 2.386 65 Q HA 0.443 4.813 4.340 0.050 0.000 0.274 65 Q C -2.691 173.316 176.000 0.011 0.000 1.011 65 Q CA -0.550 55.258 55.803 0.010 0.000 0.867 65 Q CB 1.868 30.605 28.738 -0.001 0.000 1.409 65 Q HN 0.163 nan 8.270 nan 0.000 0.395 66 D N 1.295 121.708 120.400 0.020 0.000 2.896 66 D HA 0.576 5.246 4.640 0.050 0.000 0.241 66 D C -1.640 174.676 176.300 0.027 0.000 1.188 66 D CA 0.077 54.093 54.000 0.026 0.000 0.879 66 D CB 2.365 43.191 40.800 0.043 0.000 1.553 66 D HN 0.509 nan 8.370 nan 0.000 0.515 67 T N 2.519 117.088 114.554 0.025 0.000 2.916 67 T HA 0.576 4.955 4.350 0.050 0.000 0.305 67 T C -0.752 173.973 174.700 0.041 0.000 1.119 67 T CA -0.511 61.606 62.100 0.028 0.000 1.008 67 T CB 1.397 70.273 68.868 0.013 0.000 1.129 67 T HN 0.387 nan 8.240 nan 0.000 0.480 68 I N 2.817 123.417 120.570 0.051 0.000 2.545 68 I HA 0.703 4.903 4.170 0.050 0.000 0.292 68 I C -1.308 174.842 176.117 0.055 0.000 1.040 68 I CA -0.545 60.795 61.300 0.066 0.000 1.068 68 I CB 1.197 39.251 38.000 0.091 0.000 1.251 68 I HN 0.675 nan 8.210 nan 0.000 0.424 69 K N 6.048 126.480 120.400 0.054 0.000 2.532 69 K HA 0.812 5.162 4.320 0.050 0.000 0.265 69 K C -1.250 175.382 176.600 0.053 0.000 0.948 69 K CA -0.965 55.349 56.287 0.045 0.000 0.842 69 K CB 1.660 34.178 32.500 0.029 0.000 1.392 69 K HN 0.562 nan 8.250 nan 0.000 0.436 70 A N 1.170 124.020 122.820 0.050 0.000 2.483 70 A HA 0.403 4.753 4.320 0.050 0.000 0.238 70 A C 0.465 178.076 177.584 0.046 0.000 1.070 70 A CA 0.570 52.639 52.037 0.053 0.000 0.770 70 A CB -0.216 18.811 19.000 0.045 0.000 1.008 70 A HN 0.927 nan 8.150 nan 0.000 0.497 81 P HA 0.128 nan 4.420 nan 0.000 0.233 81 P C 0.085 177.467 177.300 0.137 0.000 1.167 81 P CA 0.693 63.874 63.100 0.134 0.000 0.770 81 P CB 0.828 32.587 31.700 0.099 0.000 0.837 82 S N -0.646 115.162 115.700 0.180 0.000 2.667 82 S HA 0.626 5.125 4.470 0.050 0.000 0.292 82 S C -0.436 174.239 174.600 0.124 0.000 1.126 82 S CA -0.621 57.665 58.200 0.143 0.000 0.881 82 S CB 1.718 65.010 63.200 0.154 0.000 1.132 82 S HN -0.119 nan 8.310 nan 0.000 0.492 83 I N 1.633 122.252 120.570 0.081 0.000 2.498 83 I HA 0.497 4.697 4.170 0.050 0.000 0.290 83 I C -0.591 175.551 176.117 0.043 0.000 1.032 83 I CA -0.710 60.610 61.300 0.034 0.000 1.073 83 I CB 2.042 40.039 38.000 -0.005 0.000 1.251 83 I HN 0.376 nan 8.210 nan 0.000 0.426 84 R N 5.269 125.784 120.500 0.025 0.000 2.255 84 R HA 0.389 4.759 4.340 0.050 0.000 0.326 84 R C -0.865 175.400 176.300 -0.058 0.000 0.986 84 R CA -0.250 55.867 56.100 0.028 0.000 0.847 84 R CB 1.045 31.408 30.300 0.105 0.000 1.111 84 R HN 0.635 nan 8.270 nan 0.000 0.452 85 E N 5.157 125.336 120.200 -0.034 0.000 2.199 85 E HA 0.364 4.743 4.350 0.050 0.000 0.265 85 E C -1.043 175.530 176.600 -0.046 0.000 0.882 85 E CA -0.647 55.716 56.400 -0.062 0.000 0.759 85 E CB 1.045 30.715 29.700 -0.049 0.000 1.148 85 E HN 0.607 nan 8.360 nan 0.000 0.412 86 I N 3.916 124.443 120.570 -0.071 0.000 2.418 86 I HA 0.237 4.436 4.170 0.050 0.000 0.287 86 I C -0.480 175.588 176.117 -0.081 0.000 1.008 86 I CA -0.689 60.580 61.300 -0.052 0.000 1.104 86 I CB 1.879 39.853 38.000 -0.043 0.000 1.264 86 I HN 0.410 nan 8.210 nan 0.000 0.438 87 Q N 6.898 126.661 119.800 -0.062 0.000 2.322 87 Q HA 0.681 5.051 4.340 0.050 0.000 0.265 87 Q C -1.275 174.675 176.000 -0.083 0.000 0.985 87 Q CA -0.668 55.088 55.803 -0.078 0.000 0.849 87 Q CB 2.936 31.643 28.738 -0.051 0.000 1.274 87 Q HN 0.538 nan 8.270 nan 0.000 0.449 88 L N 2.214 123.355 121.223 -0.137 0.000 2.365 88 L HA 0.564 4.934 4.340 0.050 0.000 0.273 88 L C -0.547 176.302 176.870 -0.035 0.000 1.000 88 L CA -0.840 53.906 54.840 -0.158 0.000 0.819 88 L CB 1.844 43.598 42.059 -0.510 0.000 1.284 88 L HN 0.381 nan 8.230 nan 0.000 0.418 89 K N 3.277 123.719 120.400 0.070 0.000 2.244 89 K HA 0.472 4.822 4.320 0.050 0.000 0.260 89 K C -2.564 174.160 176.600 0.206 0.000 0.951 89 K CA -1.848 54.505 56.287 0.109 0.000 0.826 89 K CB 1.788 34.321 32.500 0.054 0.000 1.108 89 K HN 0.179 nan 8.250 nan 0.000 0.433 90 P HA 0.017 nan 4.420 nan 0.000 0.268 90 P C -0.139 177.155 177.300 -0.011 0.000 1.205 90 P CA 0.121 63.243 63.100 0.036 0.000 0.771 90 P CB 0.552 32.280 31.700 0.047 0.000 0.858 91 L N 1.857 123.009 121.223 -0.118 0.000 2.731 91 L HA 0.268 4.637 4.340 0.050 0.000 0.240 91 L C 0.993 177.822 176.870 -0.068 0.000 1.120 91 L CA 0.193 54.999 54.840 -0.056 0.000 0.913 91 L CB -0.164 41.863 42.059 -0.053 0.000 1.213 91 L HN 0.428 nan 8.230 nan 0.000 0.515 92 K N 0.093 120.423 120.400 -0.118 0.000 2.555 92 K HA 0.576 4.926 4.320 0.050 0.000 0.279 92 K C -0.928 175.615 176.600 -0.094 0.000 0.986 92 K CA -0.819 55.407 56.287 -0.100 0.000 0.880 92 K CB 2.543 34.973 32.500 -0.116 0.000 1.474 92 K HN -0.189 nan 8.250 nan 0.000 0.433 93 V N -1.744 118.126 119.914 -0.073 0.000 2.716 93 V HA 0.948 5.098 4.120 0.050 0.000 0.304 93 V C 0.362 176.422 176.094 -0.058 0.000 1.053 93 V CA 0.611 62.880 62.300 -0.052 0.000 0.984 93 V CB 0.336 32.129 31.823 -0.051 0.000 1.021 93 V HN 1.308 nan 8.190 nan 0.000 0.467 94 G N 1.967 110.742 108.800 -0.042 0.000 2.334 94 G HA2 0.255 4.245 3.960 0.050 0.000 0.315 94 G HA3 0.255 4.245 3.960 0.050 0.000 0.315 94 G C -0.601 174.276 174.900 -0.038 0.000 1.284 94 G CA -0.316 44.762 45.100 -0.037 0.000 0.985 94 G HN 1.099 nan 8.290 nan 0.000 0.504 95 T N 0.462 115.000 114.554 -0.027 0.000 2.829 95 T HA 0.747 5.126 4.350 0.050 0.000 0.282 95 T C -0.000 174.693 174.700 -0.012 0.000 0.990 95 T CA 0.437 62.524 62.100 -0.022 0.000 1.028 95 T CB 1.651 70.513 68.868 -0.010 0.000 0.951 95 T HN 0.946 nan 8.240 nan 0.000 0.460 96 T N 1.395 115.955 114.554 0.009 0.000 2.841 96 T HA 0.649 5.029 4.350 0.050 0.000 0.296 96 T C -1.235 173.531 174.700 0.109 0.000 1.166 96 T CA -0.507 61.624 62.100 0.051 0.000 1.007 96 T CB 1.677 70.554 68.868 0.016 0.000 1.253 96 T HN 0.558 nan 8.240 nan 0.000 0.511 97 T N 2.507 117.148 114.554 0.145 0.000 2.841 97 T HA 0.676 5.056 4.350 0.050 0.000 0.283 97 T C -0.565 174.266 174.700 0.219 0.000 1.000 97 T CA -0.478 61.712 62.100 0.151 0.000 0.977 97 T CB 0.852 69.782 68.868 0.103 0.000 0.979 97 T HN 0.487 nan 8.240 nan 0.000 0.446 98 I N 2.110 122.802 120.570 0.202 0.000 2.404 98 I HA 0.657 4.857 4.170 0.050 0.000 0.293 98 I C 0.298 176.470 176.117 0.093 0.000 0.992 98 I CA -0.831 60.596 61.300 0.212 0.000 1.149 98 I CB 1.341 39.459 38.000 0.196 0.000 1.315 98 I HN 0.673 nan 8.210 nan 0.000 0.446 99 K N 6.697 127.148 120.400 0.086 0.000 2.345 99 K HA 0.880 5.230 4.320 0.050 0.000 0.255 99 K C -1.410 175.213 176.600 0.038 0.000 0.934 99 K CA -0.447 55.845 56.287 0.008 0.000 0.801 99 K CB 1.665 34.179 32.500 0.023 0.000 1.137 99 K HN 0.559 nan 8.250 nan 0.000 0.424 100 L N 0.978 122.214 121.223 0.022 0.000 2.381 100 L HA 0.853 5.223 4.340 0.050 0.000 0.268 100 L C 0.584 177.620 176.870 0.277 0.000 0.997 100 L CA -0.880 54.064 54.840 0.174 0.000 0.818 100 L CB 2.956 45.102 42.059 0.144 0.000 1.310 100 L HN 0.883 nan 8.230 nan 0.000 0.416 101 G N 0.368 109.357 108.800 0.315 0.000 2.591 101 G HA2 0.501 4.490 3.960 0.050 0.000 0.306 101 G HA3 0.501 4.490 3.960 0.050 0.000 0.306 101 G C -2.360 172.535 174.900 -0.007 0.000 1.334 101 G CA -0.332 44.862 45.100 0.157 0.000 0.981 101 G HN 0.321 nan 8.290 nan 0.000 0.491 102 Y N 2.509 122.485 120.300 -0.540 0.000 2.334 102 Y HA 0.646 5.220 4.550 0.040 0.000 0.336 102 Y C 0.224 175.911 175.900 -0.355 0.000 0.960 102 Y CA -0.878 56.691 58.100 -0.885 0.000 1.164 102 Y CB 1.453 38.993 38.460 -1.533 0.000 1.155 102 Y HN 0.853 nan 8.280 nan 0.000 0.478 103 S N 4.804 120.202 115.700 -0.503 0.000 2.615 103 S HA 0.617 5.116 4.470 0.050 0.000 0.268 103 S C -1.542 172.714 174.600 -0.574 0.000 1.146 103 S CA -1.413 56.575 58.200 -0.354 0.000 0.818 103 S CB 1.417 64.456 63.200 -0.269 0.000 1.111 103 S HN 0.656 nan 8.310 nan 0.000 0.465 104 R N 1.461 121.423 120.500 -0.897 0.000 2.340 104 R HA 0.385 4.755 4.340 0.050 0.000 0.300 104 R C -1.788 173.968 176.300 -0.906 0.000 1.069 104 R CA -2.011 53.338 56.100 -1.251 0.000 0.984 104 R CB 0.444 29.505 30.300 -2.065 0.000 1.003 104 R HN 0.519 nan 8.270 nan 0.000 0.459 105 P HA -0.104 nan 4.420 nan 0.000 0.244 105 P C -0.190 177.075 177.300 -0.059 0.000 1.211 105 P CA 0.769 63.737 63.100 -0.220 0.000 0.760 105 P CB -0.022 31.646 31.700 -0.052 0.000 0.961 106 W N -1.412 119.813 121.300 -0.124 0.000 2.555 106 W HA 0.407 5.094 4.660 0.046 0.000 0.324 106 W C 0.611 177.074 176.519 -0.093 0.000 0.973 106 W CA -0.188 57.099 57.345 -0.097 0.000 1.481 106 W CB -0.650 28.753 29.460 -0.095 0.000 1.064 106 W HN -0.222 nan 8.180 nan 0.000 0.543 107 E N 1.282 121.199 120.200 -0.471 0.000 2.349 107 E HA 0.111 4.491 4.350 0.050 0.000 0.201 107 E C 1.979 178.476 176.600 -0.172 0.000 1.087 107 E CA 0.335 56.565 56.400 -0.283 0.000 1.128 107 E CB 0.225 29.665 29.700 -0.433 0.000 1.188 107 E HN 0.374 nan 8.360 nan 0.000 0.445 108 K N 0.697 121.030 120.400 -0.112 0.000 2.152 108 K HA -0.088 4.261 4.320 0.050 0.000 0.206 108 K C 2.044 178.618 176.600 -0.044 0.000 1.048 108 K CA 1.289 57.531 56.287 -0.075 0.000 0.933 108 K CB -1.286 31.189 32.500 -0.042 0.000 0.721 108 K HN 0.348 nan 8.250 nan 0.000 0.447 109 G N 0.211 108.996 108.800 -0.025 0.000 2.499 109 G HA2 0.116 4.106 3.960 0.050 0.000 0.221 109 G HA3 0.116 4.106 3.960 0.050 0.000 0.221 109 G C 0.996 175.886 174.900 -0.016 0.000 1.109 109 G CA 1.508 46.602 45.100 -0.011 0.000 0.749 109 G HN 0.942 nan 8.290 nan 0.000 0.568 110 K N -0.663 119.719 120.400 -0.031 0.000 2.295 110 K HA 0.843 5.193 4.320 0.050 0.000 0.239 110 K C 0.068 176.647 176.600 -0.034 0.000 0.991 110 K CA 0.145 56.416 56.287 -0.027 0.000 0.845 110 K CB 0.033 32.517 32.500 -0.025 0.000 1.197 110 K HN 0.636 nan 8.250 nan 0.000 0.441 111 E N 1.485 121.671 120.200 -0.022 0.000 2.422 111 E HA 0.399 4.779 4.350 0.050 0.000 0.260 111 E C -1.977 174.603 176.600 -0.033 0.000 1.108 111 E CA -1.117 55.270 56.400 -0.021 0.000 0.943 111 E CB -1.032 28.664 29.700 -0.007 0.000 0.961 111 E HN 0.611 nan 8.360 nan 0.000 0.443 112 P HA 0.042 nan 4.420 nan 0.000 0.268 112 P C 0.866 178.148 177.300 -0.030 0.000 1.208 112 P CA -0.513 62.556 63.100 -0.052 0.000 0.777 112 P CB 0.517 32.191 31.700 -0.043 0.000 0.875 113 L N 1.458 122.663 121.223 -0.030 0.000 2.079 113 L HA -0.053 4.317 4.340 0.050 0.000 0.210 113 L C 0.860 177.733 176.870 0.005 0.000 1.081 113 L CA 1.938 56.772 54.840 -0.011 0.000 0.752 113 L CB -0.519 41.510 42.059 -0.049 0.000 0.896 113 L HN 0.375 nan 8.230 nan 0.000 0.433 114 R N -1.300 119.200 120.500 -0.000 0.000 2.651 114 R HA 0.552 4.922 4.340 0.050 0.000 0.278 114 R C -1.320 175.003 176.300 0.038 0.000 1.010 114 R CA -0.381 55.731 56.100 0.020 0.000 0.896 114 R CB 1.751 32.068 30.300 0.027 0.000 1.211 114 R HN 0.067 nan 8.270 nan 0.000 0.456 115 S N 3.230 118.970 115.700 0.067 0.000 2.526 115 S HA 0.632 5.132 4.470 0.050 0.000 0.293 115 S C -1.230 173.380 174.600 0.017 0.000 1.092 115 S CA -0.679 57.563 58.200 0.070 0.000 0.980 115 S CB 1.339 64.552 63.200 0.021 0.000 1.048 115 S HN 0.404 nan 8.310 nan 0.000 0.483 116 L N 1.905 123.106 121.223 -0.037 0.000 2.381 116 L HA 0.698 5.068 4.340 0.050 0.000 0.268 116 L C -0.654 175.946 176.870 -0.451 0.000 0.997 116 L CA -0.613 54.043 54.840 -0.307 0.000 0.818 116 L CB 2.525 44.352 42.059 -0.388 0.000 1.310 116 L HN 0.539 nan 8.230 nan 0.000 0.416 117 T N 0.548 114.727 114.554 -0.624 0.000 2.921 117 T HA 0.654 5.034 4.350 0.050 0.000 0.297 117 T C -1.436 172.980 174.700 -0.474 0.000 1.013 117 T CA -0.608 61.218 62.100 -0.457 0.000 0.990 117 T CB 1.256 69.991 68.868 -0.222 0.000 1.023 117 T HN 0.180 nan 8.240 nan 0.000 0.447 118 Y N 0.405 120.676 120.300 -0.047 0.000 2.477 118 Y HA 0.679 5.256 4.550 0.045 0.000 0.347 118 Y C 0.359 176.251 175.900 -0.013 0.000 0.981 118 Y CA -1.144 56.929 58.100 -0.044 0.000 1.033 118 Y CB 2.105 40.520 38.460 -0.074 0.000 1.245 118 Y HN 0.559 nan 8.280 nan 0.000 0.455 119 S N 1.734 117.520 115.700 0.142 0.000 2.462 119 S HA 0.797 5.297 4.470 0.050 0.000 0.294 119 S C -1.277 173.327 174.600 0.007 0.000 1.144 119 S CA -0.478 57.762 58.200 0.067 0.000 1.088 119 S CB 0.428 63.647 63.200 0.032 0.000 1.009 119 S HN 0.430 nan 8.310 nan 0.000 0.484 120 V N 5.392 125.313 119.914 0.012 0.000 2.531 120 V HA 0.477 4.627 4.120 0.050 0.000 0.301 120 V C -0.624 175.427 176.094 -0.071 0.000 1.034 120 V CA -0.774 61.506 62.300 -0.033 0.000 0.865 120 V CB 1.789 33.673 31.823 0.101 0.000 0.995 120 V HN 0.707 nan 8.190 nan 0.000 0.424 121 V N 6.394 126.202 119.914 -0.176 0.000 2.328 121 V HA 0.475 4.625 4.120 0.050 0.000 0.278 121 V C -0.090 175.973 176.094 -0.052 0.000 1.021 121 V CA -0.272 61.953 62.300 -0.124 0.000 0.838 121 V CB 1.281 32.992 31.823 -0.186 0.000 0.999 121 V HN 0.686 nan 8.190 nan 0.000 0.447 122 I N 5.709 126.267 120.570 -0.021 0.000 2.321 122 I HA 0.553 4.753 4.170 0.050 0.000 0.291 122 I C 0.339 176.479 176.117 0.037 0.000 0.998 122 I CA -0.222 61.084 61.300 0.010 0.000 1.227 122 I CB 1.153 39.146 38.000 -0.013 0.000 1.368 122 I HN 0.591 nan 8.210 nan 0.000 0.466 123 R N 0.000 120.546 120.500 0.076 0.000 2.786 123 R HA 0.000 4.370 4.340 0.050 0.000 0.208 123 R CA 0.000 56.147 56.100 0.079 0.000 0.921 123 R CB 0.000 30.349 30.300 0.081 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535