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 1pml_1_A DATA FIRST_RESID -1 DATA SEQUENCE SDcYFGNGSA YRGTHSLTES GAScLPWNSM ILIGKVYXTA XQNPSLGLGH DATA SEQUENCE NYcRNPDGDA KXPWcHVKNR RLTWEYcDVP ScST 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.739 174.600 0.232 0.000 1.055 -1 S CA 0.000 58.249 58.200 0.081 0.000 1.107 -1 S CB 0.000 nan 63.200 nan 0.000 0.593 0 D N 0.457 120.971 120.400 0.191 0.000 2.347 0 D HA 0.230 4.870 4.640 -0.001 0.000 0.213 0 D C 0.638 177.062 176.300 0.205 0.000 0.985 0 D CA 1.637 55.776 54.000 0.231 0.000 0.879 0 D CB -0.123 40.746 40.800 0.115 0.000 0.919 0 D HN 0.870 nan 8.370 nan 0.000 0.526 1 c N -0.677 118.031 118.600 0.180 0.000 3.288 1 c HA 0.682 5.251 4.570 -0.001 0.000 0.318 1 c C -0.838 173.355 174.090 0.171 0.000 1.356 1 c CA -1.477 54.889 56.329 0.061 0.000 1.359 1 c CB 0.465 42.935 42.510 -0.067 0.000 1.688 1 c HN 0.222 nan 8.230 nan 0.000 0.467 2 Y N -0.528 119.776 120.300 0.005 0.000 2.361 2 Y HA 0.743 5.293 4.550 -0.001 0.000 0.332 2 Y C -0.340 175.575 175.900 0.026 0.000 1.101 2 Y CA -1.497 56.631 58.100 0.048 0.000 1.137 2 Y CB 0.217 38.606 38.460 -0.119 0.000 1.207 2 Y HN 1.151 nan 8.280 nan 0.000 0.463 3 F N 1.750 121.803 119.950 0.171 0.000 2.425 3 F HA 0.750 5.277 4.527 -0.001 0.000 0.331 3 F C 1.030 176.953 175.800 0.204 0.000 1.085 3 F CA -1.052 56.999 58.000 0.085 0.000 1.028 3 F CB 0.556 nan 39.000 nan 0.000 1.177 3 F HN 1.410 nan 8.300 nan 0.000 0.487 4 G N 1.564 110.443 108.800 0.132 0.000 2.629 4 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.313 4 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.313 4 G C 0.772 175.827 174.900 0.260 0.000 1.217 4 G CA 1.076 46.261 45.100 0.142 0.000 0.994 4 G HN 2.079 nan 8.290 nan 0.000 0.549 5 N N 1.355 120.159 118.700 0.174 0.000 2.270 5 N HA 0.388 5.128 4.740 -0.001 0.000 0.198 5 N C 1.506 176.974 175.510 -0.070 0.000 1.117 5 N CA 0.874 53.976 53.050 0.085 0.000 0.845 5 N CB 0.511 39.019 38.487 0.035 0.000 0.980 5 N HN 2.143 nan 8.380 nan 0.000 0.486 6 G N 1.012 109.876 108.800 0.106 0.000 2.153 6 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.252 6 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.252 6 G C 0.982 175.933 174.900 0.084 0.000 0.994 6 G CA 0.560 45.708 45.100 0.081 0.000 0.698 6 G HN 0.557 nan 8.290 nan 0.000 0.521 7 S N -0.806 114.933 115.700 0.065 0.000 2.400 7 S HA 0.179 4.648 4.470 -0.001 0.000 0.232 7 S C 2.297 176.933 174.600 0.060 0.000 1.025 7 S CA 1.525 59.752 58.200 0.046 0.000 0.993 7 S CB -0.160 63.057 63.200 0.028 0.000 0.808 7 S HN 1.721 nan 8.310 nan 0.000 0.478 8 A N -0.110 122.764 122.820 0.089 0.000 2.278 8 A HA 0.336 4.655 4.320 -0.001 0.000 0.212 8 A C 0.398 178.031 177.584 0.082 0.000 1.213 8 A CA -0.482 51.595 52.037 0.067 0.000 0.840 8 A CB -0.651 18.383 19.000 0.057 0.000 0.866 8 A HN 0.559 nan 8.150 nan 0.000 0.489 9 Y N 1.173 121.483 120.300 0.017 0.000 2.526 9 Y HA 0.297 4.846 4.550 -0.001 0.000 0.330 9 Y C 0.766 176.659 175.900 -0.011 0.000 1.156 9 Y CA 0.044 58.163 58.100 0.030 0.000 1.419 9 Y CB 0.551 39.043 38.460 0.053 0.000 1.250 9 Y HN 0.128 nan 8.280 nan 0.000 0.540 10 R N 4.472 124.492 120.500 -0.800 0.000 2.582 10 R HA 0.226 4.565 4.340 -0.001 0.000 0.453 10 R C 0.300 176.151 176.300 -0.748 0.000 0.969 10 R CA 0.209 55.950 56.100 -0.598 0.000 1.113 10 R CB 0.452 30.577 30.300 -0.292 0.000 1.507 10 R HN 0.877 nan 8.270 nan 0.000 0.587 11 G N 0.129 108.149 108.800 -1.299 0.000 2.563 11 G HA2 0.137 4.096 3.960 -0.001 0.000 0.283 11 G HA3 0.137 4.096 3.960 -0.001 0.000 0.283 11 G C 0.807 175.360 174.900 -0.579 0.000 1.309 11 G CA 0.174 44.837 45.100 -0.728 0.000 1.022 11 G HN 0.101 nan 8.290 nan 0.000 0.501 12 T N -3.090 111.114 114.554 -0.584 0.000 3.105 12 T HA 0.166 4.516 4.350 -0.001 0.000 0.253 12 T C 0.506 175.000 174.700 -0.344 0.000 1.047 12 T CA -0.251 61.293 62.100 -0.926 0.000 0.944 12 T CB -0.397 67.947 68.868 -0.873 0.000 1.016 12 T HN 0.454 nan 8.240 nan 0.000 0.544 13 H N 2.643 121.764 119.070 0.085 0.000 3.070 13 H HA 0.218 4.774 4.556 -0.001 0.000 0.313 13 H C 0.875 176.346 175.328 0.239 0.000 0.997 13 H CA 0.992 57.138 56.048 0.163 0.000 1.438 13 H CB 0.778 30.638 29.762 0.162 0.000 1.455 13 H HN 0.514 nan 8.280 nan 0.000 0.575 14 S N 3.374 119.256 115.700 0.303 0.000 2.941 14 S HA 0.269 4.739 4.470 -0.001 0.000 0.251 14 S C -0.065 174.648 174.600 0.189 0.000 1.029 14 S CA -0.581 57.790 58.200 0.285 0.000 1.062 14 S CB 0.172 63.552 63.200 0.300 0.000 0.977 14 S HN 0.347 nan 8.310 nan 0.000 0.552 15 L N 2.772 124.107 121.223 0.186 0.000 2.362 15 L HA 0.603 4.942 4.340 -0.001 0.000 0.275 15 L C 0.407 177.348 176.870 0.119 0.000 0.998 15 L CA -0.417 54.503 54.840 0.134 0.000 0.820 15 L CB 2.316 44.455 42.059 0.134 0.000 1.270 15 L HN 0.459 nan 8.230 nan 0.000 0.415 16 T N -1.394 113.216 114.554 0.093 0.000 2.881 16 T HA 0.215 4.565 4.350 -0.001 0.000 0.278 16 T C 0.971 175.713 174.700 0.070 0.000 0.982 16 T CA -0.612 61.541 62.100 0.089 0.000 0.989 16 T CB 1.158 70.067 68.868 0.068 0.000 1.058 16 T HN 0.644 nan 8.240 nan 0.000 0.529 17 E N 0.514 120.758 120.200 0.074 0.000 2.147 17 E HA -0.175 4.175 4.350 -0.001 0.000 0.199 17 E C 2.030 178.650 176.600 0.033 0.000 1.005 17 E CA 1.749 58.184 56.400 0.058 0.000 0.810 17 E CB -0.242 29.501 29.700 0.072 0.000 0.736 17 E HN 0.793 nan 8.360 nan 0.000 0.460 18 S N -0.949 114.763 115.700 0.021 0.000 2.593 18 S HA 0.168 4.638 4.470 -0.001 0.000 0.217 18 S C 1.474 176.083 174.600 0.016 0.000 0.966 18 S CA 0.659 58.864 58.200 0.008 0.000 0.914 18 S CB 0.449 63.643 63.200 -0.010 0.000 0.776 18 S HN 0.388 nan 8.310 nan 0.000 0.523 19 G N 0.408 109.225 108.800 0.028 0.000 2.176 19 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.253 19 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.253 19 G C 0.294 175.215 174.900 0.034 0.000 0.979 19 G CA 0.006 45.126 45.100 0.033 0.000 0.641 19 G HN 1.343 nan 8.290 nan 0.000 0.530 20 A N 0.219 123.057 122.820 0.030 0.000 2.371 20 A HA 0.717 5.037 4.320 -0.001 0.000 0.257 20 A C 0.755 178.363 177.584 0.041 0.000 1.089 20 A CA 0.843 52.896 52.037 0.027 0.000 0.794 20 A CB 0.532 19.541 19.000 0.015 0.000 1.029 20 A HN 1.121 nan 8.150 nan 0.000 0.488 21 S N 0.458 116.181 115.700 0.037 0.000 2.525 21 S HA 0.324 4.793 4.470 -0.001 0.000 0.278 21 S C 0.157 174.774 174.600 0.028 0.000 1.234 21 S CA -0.606 57.622 58.200 0.047 0.000 1.058 21 S CB 0.616 63.840 63.200 0.041 0.000 0.983 21 S HN 0.748 nan 8.310 nan 0.000 0.495 22 c N 3.223 121.842 118.600 0.033 0.000 2.703 22 c HA 0.165 4.734 4.570 -0.001 0.000 0.411 22 c C 0.909 174.957 174.090 -0.070 0.000 1.290 22 c CA -0.589 55.728 56.329 -0.020 0.000 2.054 22 c CB -0.969 41.535 42.510 -0.011 0.000 2.732 22 c HN 0.681 nan 8.230 nan 0.000 0.650 23 L N 4.318 125.460 121.223 -0.135 0.000 2.399 23 L HA 0.343 4.682 4.340 -0.001 0.000 0.266 23 L C -1.936 174.756 176.870 -0.298 0.000 1.114 23 L CA -1.368 53.375 54.840 -0.162 0.000 0.804 23 L CB 0.431 42.403 42.059 -0.144 0.000 1.146 23 L HN 0.410 nan 8.230 nan 0.000 0.451 24 P HA 0.030 nan 4.420 nan 0.000 0.275 24 P C -0.265 176.864 177.300 -0.284 0.000 1.228 24 P CA -0.281 62.681 63.100 -0.231 0.000 0.786 24 P CB 0.439 32.064 31.700 -0.124 0.000 0.927 25 W N 1.190 122.416 121.300 -0.124 0.000 2.421 25 W HA -0.127 4.532 4.660 -0.001 0.000 0.270 25 W C 1.795 178.245 176.519 -0.115 0.000 1.233 25 W CA 1.011 58.291 57.345 -0.109 0.000 1.226 25 W CB -0.886 28.463 29.460 -0.185 0.000 1.121 25 W HN 0.405 nan 8.180 nan 0.000 0.579 26 N N -0.037 118.679 118.700 0.027 0.000 2.280 26 N HA 0.001 4.740 4.740 -0.001 0.000 0.192 26 N C 0.406 175.893 175.510 -0.038 0.000 1.109 26 N CA 0.349 53.394 53.050 -0.009 0.000 0.855 26 N CB -0.382 38.091 38.487 -0.023 0.000 0.974 26 N HN -0.134 nan 8.380 nan 0.000 0.482 27 S N 0.723 116.383 115.700 -0.067 0.000 2.554 27 S HA -0.007 4.463 4.470 -0.001 0.000 0.290 27 S C 1.671 176.233 174.600 -0.064 0.000 1.309 27 S CA -0.297 57.859 58.200 -0.074 0.000 1.047 27 S CB 0.330 63.467 63.200 -0.106 0.000 0.828 27 S HN 0.180 nan 8.310 nan 0.000 0.509 28 M N 4.480 124.049 119.600 -0.051 0.000 2.319 28 M HA -0.021 4.458 4.480 -0.001 0.000 0.265 28 M C 1.812 178.082 176.300 -0.049 0.000 1.068 28 M CA 1.313 56.587 55.300 -0.042 0.000 1.118 28 M CB -1.148 31.433 32.600 -0.032 0.000 1.395 28 M HN 0.677 nan 8.290 nan 0.000 0.435 29 I N 0.748 121.284 120.570 -0.058 0.000 2.454 29 I HA -0.230 3.939 4.170 -0.001 0.000 0.254 29 I C 1.736 177.802 176.117 -0.083 0.000 1.156 29 I CA 0.910 62.174 61.300 -0.060 0.000 1.433 29 I CB -0.343 37.623 38.000 -0.057 0.000 1.082 29 I HN 0.218 nan 8.210 nan 0.000 0.432 30 L N 0.724 121.874 121.223 -0.121 0.000 2.645 30 L HA 0.207 4.547 4.340 -0.001 0.000 0.234 30 L C 0.720 177.529 176.870 -0.102 0.000 1.165 30 L CA -0.205 54.530 54.840 -0.175 0.000 0.944 30 L CB -0.347 41.542 42.059 -0.284 0.000 1.149 30 L HN 0.173 nan 8.230 nan 0.000 0.446 31 I N 0.850 121.382 120.570 -0.064 0.000 2.533 31 I HA 0.200 4.370 4.170 -0.001 0.000 0.284 31 I C 1.257 177.355 176.117 -0.032 0.000 1.109 31 I CA 1.076 62.351 61.300 -0.041 0.000 1.412 31 I CB 0.693 38.673 38.000 -0.033 0.000 1.396 31 I HN 0.337 nan 8.210 nan 0.000 0.543 32 G N 5.427 114.212 108.800 -0.025 0.000 2.307 32 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.210 32 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.210 32 G C 0.208 175.102 174.900 -0.009 0.000 1.005 32 G CA -0.588 44.502 45.100 -0.015 0.000 0.634 32 G HN 0.457 nan 8.290 nan 0.000 0.496 33 K N 0.842 121.237 120.400 -0.009 0.000 2.276 33 K HA 0.559 4.879 4.320 -0.001 0.000 0.259 33 K C 1.512 178.115 176.600 0.005 0.000 1.001 33 K CA 0.141 56.446 56.287 0.030 0.000 0.927 33 K CB 1.432 33.947 32.500 0.025 0.000 0.969 33 K HN 0.126 nan 8.250 nan 0.000 0.490 34 V N 0.878 120.786 119.914 -0.010 0.000 2.685 34 V HA -0.038 4.081 4.120 -0.001 0.000 0.244 34 V C 0.420 176.301 176.094 -0.356 0.000 1.054 34 V CA 1.069 63.228 62.300 -0.235 0.000 1.076 34 V CB -0.272 31.321 31.823 -0.384 0.000 0.725 34 V HN 0.489 nan 8.190 nan 0.000 0.467 41 N N 2.418 121.116 118.700 -0.004 0.000 2.492 41 N HA 0.038 4.778 4.740 -0.001 0.000 0.262 41 N C -1.665 173.833 175.510 -0.020 0.000 1.202 41 N CA -0.927 52.106 53.050 -0.028 0.000 0.926 41 N CB 1.160 39.630 38.487 -0.029 0.000 1.078 41 N HN -0.090 nan 8.380 nan 0.000 0.454 42 P HA -0.066 nan 4.420 nan 0.000 0.220 42 P C 0.040 177.334 177.300 -0.009 0.000 1.144 42 P CA 1.114 64.204 63.100 -0.017 0.000 0.800 42 P CB 0.352 32.041 31.700 -0.019 0.000 0.772 43 S N -1.840 113.858 115.700 -0.004 0.000 2.788 43 S HA 0.603 5.073 4.470 -0.001 0.000 0.291 43 S C 0.614 175.213 174.600 -0.000 0.000 1.061 43 S CA -0.673 57.530 58.200 0.005 0.000 0.923 43 S CB 1.023 64.236 63.200 0.022 0.000 1.339 43 S HN 0.008 nan 8.310 nan 0.000 0.591 44 L N -0.633 120.568 121.223 -0.036 0.000 2.018 44 L HA -0.053 4.287 4.340 -0.001 0.000 0.486 44 L C 0.862 177.654 176.870 -0.129 0.000 0.754 44 L CA 0.134 54.930 54.840 -0.073 0.000 2.525 44 L CB -1.734 40.290 42.059 -0.059 0.000 1.088 44 L HN 1.074 nan 8.230 nan 0.000 0.579 45 G N 0.920 109.666 108.800 -0.091 0.000 2.147 45 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 45 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 45 G C -0.019 174.827 174.900 -0.091 0.000 1.005 45 G CA 0.357 45.421 45.100 -0.060 0.000 0.713 45 G HN 0.246 nan 8.290 nan 0.000 0.515 46 L N 0.579 121.660 121.223 -0.236 0.000 2.270 46 L HA 0.594 4.934 4.340 -0.001 0.000 0.286 46 L C 1.336 178.023 176.870 -0.305 0.000 1.059 46 L CA 0.431 54.967 54.840 -0.507 0.000 0.839 46 L CB 0.785 42.581 42.059 -0.439 0.000 1.221 46 L HN 0.271 nan 8.230 nan 0.000 0.431 47 G N 1.242 109.740 108.800 -0.503 0.000 2.675 47 G HA2 0.273 4.233 3.960 -0.001 0.000 0.202 47 G HA3 0.273 4.233 3.960 -0.001 0.000 0.202 47 G C -0.166 174.533 174.900 -0.335 0.000 1.252 47 G CA 0.552 45.491 45.100 -0.270 0.000 0.627 47 G HN 0.811 nan 8.290 nan 0.000 0.921 48 H N -0.281 118.751 119.070 -0.064 0.000 3.367 48 H HA -0.154 4.402 4.556 -0.001 0.000 0.169 48 H C -0.187 175.036 175.328 -0.175 0.000 0.986 48 H CA 0.112 55.971 56.048 -0.316 0.000 1.289 48 H CB -1.312 28.005 29.762 -0.741 0.000 1.824 48 H HN 0.654 nan 8.280 nan 0.000 0.302 49 N N -0.297 118.319 118.700 -0.140 0.000 2.451 49 N HA 0.093 4.832 4.740 -0.001 0.000 0.271 49 N C -1.205 174.474 175.510 0.281 0.000 1.410 49 N CA -0.503 52.560 53.050 0.022 0.000 0.884 49 N CB 0.228 38.668 38.487 -0.077 0.000 1.332 49 N HN 0.481 nan 8.380 nan 0.000 0.498 50 Y N 0.650 121.320 120.300 0.617 0.000 2.336 50 Y HA 0.247 4.797 4.550 -0.000 0.000 0.331 50 Y C 1.217 177.433 175.900 0.526 0.000 1.211 50 Y CA -1.653 56.670 58.100 0.371 0.000 1.346 50 Y CB 0.440 38.881 38.460 -0.032 0.000 1.271 50 Y HN 0.065 nan 8.280 nan 0.000 0.538 51 c N 5.962 124.902 118.600 0.567 0.000 2.638 51 c HA 0.308 4.878 4.570 -0.001 0.000 0.410 51 c C 0.626 174.943 174.090 0.378 0.000 1.404 51 c CA -0.475 56.102 56.329 0.413 0.000 1.651 51 c CB -1.448 41.226 42.510 0.274 0.000 2.495 51 c HN 0.580 nan 8.230 nan 0.000 0.606 52 R N 2.601 123.203 120.500 0.169 0.000 2.836 52 R HA 0.396 4.736 4.340 -0.001 0.000 0.269 52 R C -0.776 175.358 176.300 -0.276 0.000 1.010 52 R CA -0.715 55.341 56.100 -0.073 0.000 0.930 52 R CB 1.311 31.347 30.300 -0.440 0.000 1.218 52 R HN 0.600 nan 8.270 nan 0.000 0.473 53 N N 1.944 120.563 118.700 -0.135 0.000 2.841 53 N HA 0.266 5.006 4.740 -0.001 0.000 0.257 53 N C -2.091 173.388 175.510 -0.052 0.000 1.396 53 N CA -1.802 51.256 53.050 0.014 0.000 0.823 53 N CB 0.900 39.423 38.487 0.059 0.000 1.162 53 N HN 0.180 nan 8.380 nan 0.000 0.503 54 P HA 0.133 nan 4.420 nan 0.000 0.240 54 P C -0.113 177.008 177.300 -0.299 0.000 1.190 54 P CA 0.661 63.620 63.100 -0.236 0.000 0.781 54 P CB 0.376 31.862 31.700 -0.357 0.000 0.931 55 D N -1.933 118.291 120.400 -0.293 0.000 2.535 55 D HA 0.210 4.849 4.640 -0.001 0.000 0.229 55 D C 1.153 177.384 176.300 -0.116 0.000 1.238 55 D CA -0.304 53.515 54.000 -0.302 0.000 0.824 55 D CB -0.616 39.794 40.800 -0.648 0.000 1.045 55 D HN 0.101 nan 8.370 nan 0.000 0.500 56 G N 0.590 109.362 108.800 -0.047 0.000 2.143 56 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.248 56 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.248 56 G C 0.013 174.901 174.900 -0.020 0.000 0.991 56 G CA 0.234 45.323 45.100 -0.018 0.000 0.689 56 G HN 0.523 nan 8.290 nan 0.000 0.522 57 D N -0.502 119.884 120.400 -0.023 0.000 2.346 57 D HA 0.518 5.158 4.640 -0.001 0.000 0.249 57 D C 1.983 178.318 176.300 0.060 0.000 1.308 57 D CA 0.437 54.434 54.000 -0.005 0.000 0.987 57 D CB 0.450 41.174 40.800 -0.128 0.000 1.114 57 D HN 0.422 nan 8.370 nan 0.000 0.529 58 A N 0.153 123.023 122.820 0.083 0.000 1.969 58 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 58 A C 0.894 178.404 177.584 -0.124 0.000 1.169 58 A CA 1.854 53.856 52.037 -0.059 0.000 0.635 58 A CB -0.129 18.735 19.000 -0.227 0.000 0.810 58 A HN 0.607 nan 8.150 nan 0.000 0.445 62 W N 0.681 122.106 121.300 0.208 0.000 3.335 62 W HA 0.820 5.479 4.660 -0.001 0.000 0.335 62 W C -1.154 175.545 176.519 0.301 0.000 1.164 62 W CA -0.764 56.743 57.345 0.270 0.000 1.010 62 W CB 0.567 30.219 29.460 0.321 0.000 1.524 62 W HN 0.909 nan 8.180 nan 0.000 0.605 63 c N -0.970 117.781 118.600 0.251 0.000 3.292 63 c HA 0.487 5.057 4.570 -0.001 0.000 0.338 63 c C -0.647 173.500 174.090 0.095 0.000 1.323 63 c CA -0.830 55.390 56.329 -0.181 0.000 1.232 63 c CB 1.212 43.649 42.510 -0.121 0.000 1.517 63 c HN 0.848 nan 8.230 nan 0.000 0.470 64 H N 0.620 119.612 119.070 -0.129 0.000 2.582 64 H HA 0.604 5.160 4.556 -0.000 0.000 0.345 64 H C 0.708 176.022 175.328 -0.023 0.000 1.104 64 H CA 1.120 57.209 56.048 0.068 0.000 1.390 64 H CB 1.610 31.336 29.762 -0.060 0.000 1.461 64 H HN 0.868 nan 8.280 nan 0.000 0.551 65 V N 0.065 120.073 119.914 0.158 0.000 6.316 65 V HA 0.535 4.655 4.120 -0.001 0.000 0.299 65 V C -0.681 175.442 176.094 0.048 0.000 1.651 65 V CA -0.801 61.534 62.300 0.059 0.000 0.664 65 V CB 1.375 33.217 31.823 0.031 0.000 1.471 65 V HN 0.493 nan 8.190 nan 0.000 0.398 66 K N 1.499 121.896 120.400 -0.004 0.000 2.335 66 K HA 0.366 4.686 4.320 -0.001 0.000 0.341 66 K C -0.287 176.306 176.600 -0.012 0.000 1.578 66 K CA 0.782 57.059 56.287 -0.016 0.000 1.032 66 K CB 0.052 32.532 32.500 -0.033 0.000 1.422 66 K HN 1.822 nan 8.250 nan 0.000 0.478 67 N N 2.228 120.923 118.700 -0.009 0.000 2.663 67 N HA -0.251 4.489 4.740 -0.001 0.000 0.263 67 N C 0.588 176.095 175.510 -0.005 0.000 1.109 67 N CA 1.297 54.343 53.050 -0.007 0.000 0.701 67 N CB -0.966 nan 38.487 nan 0.000 0.879 67 N HN 0.572 nan 8.380 nan 0.000 0.550 68 R N -4.362 116.136 120.500 -0.004 0.000 4.010 68 R HA -0.155 4.185 4.340 -0.001 0.000 0.409 68 R C 0.767 177.067 176.300 -0.001 0.000 1.120 68 R CA 2.866 58.964 56.100 -0.003 0.000 1.244 68 R CB -2.661 27.637 30.300 -0.003 0.000 1.799 68 R HN 2.147 nan 8.270 nan 0.000 0.559 69 R N 0.788 121.288 120.500 0.000 0.000 2.407 69 R HA 0.698 5.037 4.340 -0.001 0.000 0.303 69 R C -0.130 176.179 176.300 0.014 0.000 0.981 69 R CA -0.345 55.758 56.100 0.005 0.000 0.905 69 R CB 0.779 31.081 30.300 0.002 0.000 1.099 69 R HN 0.124 nan 8.270 nan 0.000 0.459 70 L N 1.966 123.206 121.223 0.027 0.000 2.315 70 L HA 0.522 4.861 4.340 -0.001 0.000 0.283 70 L C 0.579 177.503 176.870 0.091 0.000 1.089 70 L CA 0.763 55.636 54.840 0.055 0.000 0.833 70 L CB 1.365 43.455 42.059 0.051 0.000 1.170 70 L HN 0.972 nan 8.230 nan 0.000 0.442 71 T N 4.416 119.036 114.554 0.109 0.000 2.538 71 T HA 0.650 4.999 4.350 -0.001 0.000 0.237 71 T C -1.663 173.203 174.700 0.277 0.000 0.818 71 T CA -0.260 61.915 62.100 0.125 0.000 1.193 71 T CB 0.593 69.440 68.868 -0.034 0.000 1.497 71 T HN 0.650 nan 8.240 nan 0.000 0.503 72 W N 0.715 122.031 121.300 0.026 0.000 3.025 72 W HA 0.810 5.469 4.660 -0.001 0.000 0.343 72 W C -1.690 174.797 176.519 -0.053 0.000 1.246 72 W CA -0.718 56.645 57.345 0.029 0.000 1.178 72 W CB 0.792 30.252 29.460 0.001 0.000 1.463 72 W HN 0.891 nan 8.180 nan 0.000 0.578 73 E N 0.621 120.782 120.200 -0.065 0.000 2.389 73 E HA 0.290 4.639 4.350 -0.001 0.000 0.281 73 E C -1.934 174.687 176.600 0.035 0.000 1.072 73 E CA -0.596 55.580 56.400 -0.375 0.000 0.845 73 E CB 1.771 31.336 29.700 -0.226 0.000 1.239 73 E HN 0.290 nan 8.360 nan 0.000 0.434 74 Y N 0.496 120.860 120.300 0.107 0.000 2.457 74 Y HA 0.160 4.709 4.550 -0.001 0.000 0.341 74 Y C 0.668 176.645 175.900 0.129 0.000 1.240 74 Y CA -0.100 58.127 58.100 0.211 0.000 1.437 74 Y CB 0.553 39.078 38.460 0.108 0.000 1.328 74 Y HN 0.438 nan 8.280 nan 0.000 0.588 75 c N 1.255 120.039 118.600 0.306 0.000 2.345 75 c HA 0.126 4.695 4.570 -0.001 0.000 0.370 75 c C 1.327 175.476 174.090 0.098 0.000 1.209 75 c CA -0.841 55.585 56.329 0.162 0.000 2.133 75 c CB 1.064 43.648 42.510 0.122 0.000 2.293 75 c HN 0.777 nan 8.230 nan 0.000 0.544 76 D N 0.624 121.060 120.400 0.061 0.000 2.346 76 D HA 0.067 4.707 4.640 -0.001 0.000 0.248 76 D C 0.257 176.511 176.300 -0.078 0.000 1.173 76 D CA 0.272 54.284 54.000 0.020 0.000 0.878 76 D CB -0.189 40.639 40.800 0.047 0.000 0.919 76 D HN 0.308 nan 8.370 nan 0.000 0.513 77 V N 2.166 121.993 119.914 -0.145 0.000 2.555 77 V HA 0.213 4.332 4.120 -0.001 0.000 0.286 77 V C -1.839 174.207 176.094 -0.079 0.000 1.044 77 V CA -1.463 60.648 62.300 -0.314 0.000 1.026 77 V CB 0.743 32.313 31.823 -0.422 0.000 0.981 77 V HN 0.061 nan 8.190 nan 0.000 0.480 78 P HA 0.154 nan 4.420 nan 0.000 0.275 78 P C -0.121 176.988 177.300 -0.318 0.000 1.228 78 P CA -0.057 62.958 63.100 -0.142 0.000 0.786 78 P CB 0.754 32.383 31.700 -0.118 0.000 0.927 79 S N 1.234 116.656 115.700 -0.463 0.000 2.576 79 S HA 0.046 4.515 4.470 -0.001 0.000 0.276 79 S C 1.364 175.681 174.600 -0.471 0.000 1.339 79 S CA -0.589 57.086 58.200 -0.875 0.000 1.039 79 S CB -0.215 62.625 63.200 -0.600 0.000 0.902 79 S HN 0.497 nan 8.310 nan 0.000 0.516 80 c N 3.272 121.618 118.600 -0.423 0.000 2.430 80 c HA 0.034 4.604 4.570 -0.001 0.000 0.288 80 c C 2.521 176.522 174.090 -0.148 0.000 1.448 80 c CA 0.603 56.814 56.329 -0.198 0.000 1.784 80 c CB -1.658 40.783 42.510 -0.115 0.000 1.776 80 c HN 0.870 nan 8.230 nan 0.000 0.547 81 S N -1.118 114.479 115.700 -0.172 0.000 2.535 81 S HA 0.017 4.486 4.470 -0.001 0.000 0.214 81 S C 0.932 175.469 174.600 -0.103 0.000 0.980 81 S CA 0.274 58.404 58.200 -0.117 0.000 0.907 81 S CB 0.106 63.240 63.200 -0.110 0.000 0.790 81 S HN 0.714 nan 8.310 nan 0.000 0.510 82 T N 0.000 114.477 114.554 -0.128 0.000 3.816 82 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 82 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 82 T CB 0.000 68.806 68.868 -0.103 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658