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 2d4f_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.288 176.300 -0.019 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.615 32.600 0.026 0.000 1.302 1 I N 1.704 122.296 120.570 0.037 0.000 2.686 1 I HA 0.753 4.952 4.170 0.049 0.000 0.295 1 I C -1.722 174.528 176.117 0.223 0.000 1.114 1 I CA -0.232 61.087 61.300 0.032 0.000 1.038 1 I CB 2.195 40.107 38.000 -0.146 0.000 1.238 1 I HN 0.979 nan 8.210 nan 0.000 0.420 2 Q N 6.868 126.771 119.800 0.171 0.000 2.359 2 Q HA 0.669 5.039 4.340 0.049 0.000 0.274 2 Q C -1.662 174.459 176.000 0.202 0.000 1.074 2 Q CA -1.108 54.835 55.803 0.234 0.000 0.810 2 Q CB 2.628 31.462 28.738 0.162 0.000 1.342 2 Q HN 0.580 nan 8.270 nan 0.000 0.427 3 R N 1.159 121.813 120.500 0.255 0.000 2.538 3 R HA 0.411 4.781 4.340 0.049 0.000 0.292 3 R C -1.027 175.349 176.300 0.127 0.000 1.008 3 R CA -0.783 55.422 56.100 0.176 0.000 0.896 3 R CB 2.487 32.895 30.300 0.179 0.000 1.187 3 R HN 0.642 nan 8.270 nan 0.000 0.440 4 T N 5.328 119.925 114.554 0.071 0.000 2.870 4 T HA 0.129 4.509 4.350 0.049 0.000 0.300 4 T C -1.956 172.710 174.700 -0.057 0.000 0.989 4 T CA -0.849 61.246 62.100 -0.008 0.000 1.139 4 T CB 0.465 69.346 68.868 0.021 0.000 0.920 4 T HN 0.313 nan 8.240 nan 0.000 0.537 5 P HA 0.107 nan 4.420 nan 0.000 0.268 5 P C -0.286 176.977 177.300 -0.063 0.000 1.205 5 P CA -0.341 62.690 63.100 -0.115 0.000 0.771 5 P CB 0.684 32.184 31.700 -0.334 0.000 0.858 6 K N 3.275 123.660 120.400 -0.026 0.000 2.205 6 K HA 0.389 4.738 4.320 0.049 0.000 0.279 6 K C -0.675 175.910 176.600 -0.025 0.000 1.027 6 K CA -0.547 55.736 56.287 -0.008 0.000 0.932 6 K CB 0.260 32.771 32.500 0.019 0.000 1.032 6 K HN 0.424 nan 8.250 nan 0.000 0.466 7 I N 3.779 124.357 120.570 0.014 0.000 2.466 7 I HA 0.214 4.413 4.170 0.049 0.000 0.289 7 I C -0.794 175.394 176.117 0.119 0.000 1.026 7 I CA -0.667 60.655 61.300 0.038 0.000 1.078 7 I CB 2.104 40.112 38.000 0.014 0.000 1.249 7 I HN 0.569 nan 8.210 nan 0.000 0.429 8 Q N 5.286 125.209 119.800 0.204 0.000 2.323 8 Q HA 0.666 5.036 4.340 0.049 0.000 0.271 8 Q C -1.471 174.744 176.000 0.358 0.000 1.048 8 Q CA -0.812 55.180 55.803 0.315 0.000 0.792 8 Q CB 3.604 32.592 28.738 0.417 0.000 1.280 8 Q HN 0.384 nan 8.270 nan 0.000 0.441 9 V N 3.275 123.391 119.914 0.337 0.000 2.487 9 V HA 0.662 4.811 4.120 0.049 0.000 0.298 9 V C -1.122 175.214 176.094 0.402 0.000 1.028 9 V CA -0.757 61.674 62.300 0.218 0.000 0.860 9 V CB 0.590 32.542 31.823 0.215 0.000 0.991 9 V HN 0.767 nan 8.190 nan 0.000 0.427 10 Y N 1.586 121.991 120.300 0.176 0.000 2.656 10 Y HA 0.812 5.389 4.550 0.045 0.000 0.334 10 Y C -0.397 175.517 175.900 0.023 0.000 1.179 10 Y CA -1.132 57.115 58.100 0.246 0.000 1.050 10 Y CB 1.317 39.879 38.460 0.171 0.000 1.308 10 Y HN 0.563 nan 8.280 nan 0.000 0.456 11 S N 1.989 117.897 115.700 0.347 0.000 2.537 11 S HA 0.906 5.406 4.470 0.049 0.000 0.301 11 S C -1.021 173.690 174.600 0.185 0.000 1.092 11 S CA -0.923 57.342 58.200 0.108 0.000 1.048 11 S CB 2.084 65.420 63.200 0.227 0.000 1.053 11 S HN 0.735 nan 8.310 nan 0.000 0.501 12 R N 1.140 121.668 120.500 0.046 0.000 2.651 12 R HA 0.395 4.765 4.340 0.049 0.000 0.278 12 R C -1.388 174.871 176.300 -0.067 0.000 1.010 12 R CA -0.519 55.600 56.100 0.032 0.000 0.896 12 R CB 1.368 31.687 30.300 0.031 0.000 1.211 12 R HN 0.826 nan 8.270 nan 0.000 0.456 13 H N 2.642 121.799 119.070 0.145 0.000 2.504 13 H HA 0.295 4.881 4.556 0.049 0.000 0.322 13 H C -1.921 173.452 175.328 0.076 0.000 1.055 13 H CA -1.727 54.411 56.048 0.151 0.000 1.231 13 H CB 1.565 31.393 29.762 0.109 0.000 1.417 13 H HN 0.181 nan 8.280 nan 0.000 0.472 14 P HA 0.044 nan 4.420 nan 0.000 0.267 14 P C 0.685 178.027 177.300 0.071 0.000 1.205 14 P CA -0.177 62.944 63.100 0.035 0.000 0.765 14 P CB 0.888 32.584 31.700 -0.006 0.000 0.828 15 A N 3.782 126.620 122.820 0.031 0.000 2.019 15 A HA -0.193 4.157 4.320 0.049 0.000 0.219 15 A C 1.825 179.426 177.584 0.027 0.000 1.164 15 A CA 1.388 53.443 52.037 0.030 0.000 0.644 15 A CB -0.819 18.186 19.000 0.008 0.000 0.805 15 A HN 0.640 nan 8.150 nan 0.000 0.449 16 E N -1.006 119.208 120.200 0.023 0.000 2.418 16 E HA -0.068 4.311 4.350 0.049 0.000 0.197 16 E C -0.036 176.590 176.600 0.043 0.000 1.026 16 E CA 0.447 56.861 56.400 0.024 0.000 0.862 16 E CB 0.050 29.759 29.700 0.015 0.000 0.799 16 E HN 0.471 nan 8.360 nan 0.000 0.518 17 N N -0.583 118.158 118.700 0.069 0.000 2.710 17 N HA 0.087 4.857 4.740 0.049 0.000 0.244 17 N C 0.219 175.801 175.510 0.120 0.000 1.321 17 N CA -0.085 53.018 53.050 0.088 0.000 0.758 17 N CB 0.892 39.444 38.487 0.108 0.000 1.284 17 N HN 0.017 nan 8.380 nan 0.000 0.530 18 G N 0.874 109.724 108.800 0.083 0.000 2.471 18 G HA2 -0.200 3.790 3.960 0.049 0.000 0.219 18 G HA3 -0.200 3.790 3.960 0.049 0.000 0.219 18 G C 1.217 176.170 174.900 0.089 0.000 1.125 18 G CA 0.655 45.800 45.100 0.075 0.000 0.775 18 G HN 0.444 nan 8.290 nan 0.000 0.548 19 K N 0.417 120.867 120.400 0.083 0.000 2.288 19 K HA 0.093 4.443 4.320 0.049 0.000 0.201 19 K C 1.070 177.754 176.600 0.140 0.000 1.048 19 K CA 0.105 56.440 56.287 0.080 0.000 0.956 19 K CB 0.090 32.616 32.500 0.044 0.000 0.746 19 K HN 0.134 nan 8.250 nan 0.000 0.461 20 S N 1.245 117.054 115.700 0.182 0.000 2.565 20 S HA 0.148 4.648 4.470 0.049 0.000 0.276 20 S C -0.277 174.472 174.600 0.248 0.000 1.326 20 S CA -0.572 57.730 58.200 0.171 0.000 1.045 20 S CB 0.554 63.916 63.200 0.270 0.000 0.918 20 S HN 0.160 nan 8.310 nan 0.000 0.505 21 N N 1.264 119.979 118.700 0.025 0.000 2.295 21 N HA 0.510 5.280 4.740 0.049 0.000 0.293 21 N C -1.983 173.515 175.510 -0.019 0.000 1.040 21 N CA -0.498 52.514 53.050 -0.064 0.000 0.840 21 N CB 0.745 39.108 38.487 -0.207 0.000 1.468 21 N HN 0.329 nan 8.380 nan 0.000 0.478 22 F N 1.690 121.651 119.950 0.019 0.000 2.520 22 F HA 0.482 5.050 4.527 0.068 0.000 0.322 22 F C -0.075 175.498 175.800 -0.377 0.000 1.103 22 F CA -0.919 57.053 58.000 -0.046 0.000 0.926 22 F CB 1.490 40.474 39.000 -0.027 0.000 1.154 22 F HN 0.240 nan 8.300 nan 0.000 0.453 23 L N 3.974 124.734 121.223 -0.772 0.000 2.275 23 L HA 0.498 4.868 4.340 0.049 0.000 0.288 23 L C -1.095 175.417 176.870 -0.596 0.000 1.046 23 L CA -0.286 53.813 54.840 -1.235 0.000 0.805 23 L CB 0.549 41.408 42.059 -2.000 0.000 1.193 23 L HN 0.565 nan 8.230 nan 0.000 0.426 24 N N 3.357 121.675 118.700 -0.637 0.000 2.284 24 N HA 0.508 5.277 4.740 0.049 0.000 0.300 24 N C -1.598 173.615 175.510 -0.495 0.000 1.047 24 N CA -0.419 52.290 53.050 -0.569 0.000 0.821 24 N CB 1.812 39.646 38.487 -1.089 0.000 1.337 24 N HN 0.619 nan 8.380 nan 0.000 0.482 25 c N 3.394 121.915 118.600 -0.131 0.000 2.293 25 c HA 0.461 5.061 4.570 0.049 0.000 0.323 25 c C -1.251 172.969 174.090 0.215 0.000 1.240 25 c CA -0.680 55.672 56.329 0.040 0.000 1.497 25 c CB -1.176 41.410 42.510 0.126 0.000 2.171 25 c HN 0.751 nan 8.230 nan 0.000 0.465 26 Y N 6.056 126.436 120.300 0.134 0.000 2.385 26 Y HA 0.627 5.208 4.550 0.051 0.000 0.341 26 Y C -0.601 175.429 175.900 0.217 0.000 0.965 26 Y CA -0.660 57.583 58.100 0.239 0.000 1.180 26 Y CB 1.074 39.756 38.460 0.370 0.000 1.139 26 Y HN 0.504 nan 8.280 nan 0.000 0.502 27 V N 6.551 126.455 119.914 -0.017 0.000 2.357 27 V HA 0.515 4.664 4.120 0.049 0.000 0.284 27 V C -0.507 175.550 176.094 -0.060 0.000 1.018 27 V CA -0.475 61.771 62.300 -0.089 0.000 0.841 27 V CB 0.933 32.681 31.823 -0.124 0.000 0.991 27 V HN 0.827 nan 8.190 nan 0.000 0.437 28 S N 2.415 118.036 115.700 -0.132 0.000 2.542 28 S HA 0.778 5.277 4.470 0.049 0.000 0.293 28 S C 0.571 175.090 174.600 -0.135 0.000 1.089 28 S CA -0.068 58.021 58.200 -0.185 0.000 0.961 28 S CB 1.838 64.858 63.200 -0.301 0.000 1.062 28 S HN 2.112 nan 8.310 nan 0.000 0.483 29 G N 1.323 109.769 108.800 -0.591 0.000 2.221 29 G HA2 -0.205 3.785 3.960 0.049 0.000 0.265 29 G HA3 -0.205 3.785 3.960 0.049 0.000 0.265 29 G C -0.275 174.538 174.900 -0.145 0.000 1.041 29 G CA 0.477 45.346 45.100 -0.386 0.000 0.807 29 G HN 1.505 nan 8.290 nan 0.000 0.502 30 F N -0.694 119.129 119.950 -0.212 0.000 2.399 30 F HA 0.897 5.452 4.527 0.045 0.000 0.328 30 F C 0.137 176.022 175.800 0.142 0.000 1.084 30 F CA -1.600 56.326 58.000 -0.123 0.000 1.053 30 F CB 1.425 40.212 39.000 -0.355 0.000 1.209 30 F HN 0.225 nan 8.300 nan 0.000 0.502 31 H N 1.631 120.862 119.070 0.268 0.000 3.086 31 H HA 0.305 4.890 4.556 0.048 0.000 0.353 31 H C -3.064 172.488 175.328 0.374 0.000 1.134 31 H CA -1.703 54.516 56.048 0.284 0.000 1.248 31 H CB 3.029 32.942 29.762 0.251 0.000 1.878 31 H HN 0.478 nan 8.280 nan 0.000 0.527 32 P HA -0.018 nan 4.420 nan 0.000 0.274 32 P C 0.705 177.877 177.300 -0.214 0.000 1.260 32 P CA -0.007 62.703 63.100 -0.650 0.000 0.793 32 P CB 0.816 32.253 31.700 -0.438 0.000 1.048 33 S N -1.818 113.554 115.700 -0.548 0.000 2.453 33 S HA -0.082 4.418 4.470 0.049 0.000 0.231 33 S C 0.203 174.751 174.600 -0.086 0.000 1.005 33 S CA 0.276 58.115 58.200 -0.601 0.000 0.949 33 S CB -1.195 61.123 63.200 -1.471 0.000 0.774 33 S HN 0.381 nan 8.310 nan 0.000 0.510 34 D N 1.483 121.797 120.400 -0.143 0.000 2.531 34 D HA 0.495 5.165 4.640 0.049 0.000 0.239 34 D C -0.389 175.882 176.300 -0.047 0.000 1.144 34 D CA 0.744 54.679 54.000 -0.110 0.000 0.869 34 D CB 0.345 41.048 40.800 -0.163 0.000 1.160 34 D HN 0.416 nan 8.370 nan 0.000 0.484 35 I N 0.613 121.143 120.570 -0.066 0.000 2.947 35 I HA 0.210 4.409 4.170 0.049 0.000 0.301 35 I C -1.701 174.334 176.117 -0.137 0.000 1.453 35 I CA -0.693 60.541 61.300 -0.110 0.000 0.984 35 I CB 1.992 39.830 38.000 -0.271 0.000 1.333 35 I HN 0.279 nan 8.210 nan 0.000 0.475 36 E N 5.105 125.211 120.200 -0.157 0.000 2.234 36 E HA 0.703 5.082 4.350 0.049 0.000 0.266 36 E C -2.061 174.409 176.600 -0.217 0.000 0.877 36 E CA -0.589 55.715 56.400 -0.161 0.000 0.758 36 E CB 2.230 31.862 29.700 -0.114 0.000 1.170 36 E HN 0.362 nan 8.360 nan 0.000 0.415 37 V N 4.393 124.125 119.914 -0.304 0.000 2.623 37 V HA 0.419 4.569 4.120 0.049 0.000 0.304 37 V C -0.891 174.925 176.094 -0.463 0.000 1.054 37 V CA -0.899 61.160 62.300 -0.402 0.000 0.882 37 V CB 1.999 33.491 31.823 -0.551 0.000 1.002 37 V HN 0.731 nan 8.190 nan 0.000 0.424 38 D N 3.484 123.765 120.400 -0.198 0.000 2.671 38 D HA 0.590 5.260 4.640 0.049 0.000 0.232 38 D C -0.837 175.548 176.300 0.142 0.000 1.114 38 D CA -0.411 53.602 54.000 0.021 0.000 0.858 38 D CB 3.093 43.911 40.800 0.029 0.000 1.544 38 D HN 0.297 nan 8.370 nan 0.000 0.471 39 L N 1.444 122.833 121.223 0.277 0.000 2.334 39 L HA 0.480 4.849 4.340 0.049 0.000 0.277 39 L C -0.227 176.714 176.870 0.118 0.000 1.075 39 L CA -0.615 54.322 54.840 0.162 0.000 0.804 39 L CB 0.902 43.014 42.059 0.089 0.000 1.174 39 L HN 0.117 nan 8.230 nan 0.000 0.438 40 L N 3.228 124.518 121.223 0.111 0.000 2.362 40 L HA 0.563 4.933 4.340 0.049 0.000 0.271 40 L C -0.434 176.481 176.870 0.075 0.000 1.002 40 L CA -0.713 54.174 54.840 0.079 0.000 0.818 40 L CB 2.085 44.175 42.059 0.052 0.000 1.298 40 L HN 0.507 nan 8.230 nan 0.000 0.420 41 K N 2.848 123.243 120.400 -0.008 0.000 2.450 41 K HA 0.294 4.644 4.320 0.049 0.000 0.257 41 K C -0.451 176.052 176.600 -0.161 0.000 0.953 41 K CA -0.505 55.653 56.287 -0.215 0.000 0.844 41 K CB 0.764 33.184 32.500 -0.134 0.000 1.103 41 K HN 0.644 nan 8.250 nan 0.000 0.429 42 N N 3.267 121.849 118.700 -0.196 0.000 2.716 42 N HA -0.230 4.540 4.740 0.049 0.000 0.250 42 N C 0.559 176.039 175.510 -0.050 0.000 1.033 42 N CA 1.533 54.521 53.050 -0.103 0.000 0.727 42 N CB -1.230 37.201 38.487 -0.094 0.000 0.950 42 N HN 1.117 nan 8.380 nan 0.000 0.541 43 G N -1.412 107.369 108.800 -0.033 0.000 2.225 43 G HA2 -0.320 3.670 3.960 0.049 0.000 0.254 43 G HA3 -0.320 3.670 3.960 0.049 0.000 0.254 43 G C -0.193 174.705 174.900 -0.004 0.000 0.988 43 G CA 0.606 45.701 45.100 -0.010 0.000 0.625 43 G HN 0.486 nan 8.290 nan 0.000 0.527 44 E N 0.563 120.758 120.200 -0.008 0.000 2.231 44 E HA 0.376 4.756 4.350 0.049 0.000 0.277 44 E C 0.509 177.118 176.600 0.016 0.000 0.999 44 E CA -0.861 55.540 56.400 0.002 0.000 0.827 44 E CB 1.510 31.209 29.700 -0.002 0.000 1.101 44 E HN 0.436 nan 8.360 nan 0.000 0.393 45 R N 2.774 123.287 120.500 0.022 0.000 2.522 45 R HA 0.103 4.473 4.340 0.049 0.000 0.284 45 R C -0.108 176.218 176.300 0.042 0.000 1.032 45 R CA -0.122 56.000 56.100 0.037 0.000 1.049 45 R CB 0.212 30.531 30.300 0.031 0.000 0.956 45 R HN 0.471 nan 8.270 nan 0.000 0.422 46 I N 4.452 125.058 120.570 0.060 0.000 2.379 46 I HA -0.032 4.168 4.170 0.049 0.000 0.290 46 I C 1.453 177.595 176.117 0.041 0.000 1.063 46 I CA 0.249 61.579 61.300 0.050 0.000 1.351 46 I CB 1.372 39.404 38.000 0.053 0.000 1.410 46 I HN 0.818 nan 8.210 nan 0.000 0.505 47 E N 6.136 126.350 120.200 0.024 0.000 2.112 47 E HA -0.116 4.264 4.350 0.049 0.000 0.190 47 E C 0.980 177.581 176.600 0.001 0.000 0.979 47 E CA 0.668 57.079 56.400 0.019 0.000 0.814 47 E CB 0.322 30.029 29.700 0.010 0.000 0.762 47 E HN 0.475 nan 8.360 nan 0.000 0.460 48 K N 1.302 121.688 120.400 -0.022 0.000 2.300 48 K HA 0.229 4.579 4.320 0.049 0.000 0.264 48 K C -1.579 174.957 176.600 -0.106 0.000 1.083 48 K CA -0.326 55.927 56.287 -0.056 0.000 0.958 48 K CB 1.135 33.604 32.500 -0.050 0.000 1.318 48 K HN -0.100 nan 8.250 nan 0.000 0.448 49 V N 5.194 125.018 119.914 -0.151 0.000 2.350 49 V HA 0.115 4.264 4.120 0.049 0.000 0.285 49 V C 0.469 176.369 176.094 -0.322 0.000 1.014 49 V CA -0.607 61.507 62.300 -0.309 0.000 0.831 49 V CB 1.208 32.674 31.823 -0.594 0.000 1.000 49 V HN 0.851 nan 8.190 nan 0.000 0.433 50 E N 2.915 122.914 120.200 -0.335 0.000 2.204 50 E HA -0.026 4.353 4.350 0.049 0.000 0.194 50 E C 0.115 176.286 176.600 -0.716 0.000 0.989 50 E CA 0.877 56.998 56.400 -0.465 0.000 0.824 50 E CB 0.146 29.548 29.700 -0.496 0.000 0.756 50 E HN 0.705 nan 8.360 nan 0.000 0.477 51 H N -0.449 118.348 119.070 -0.454 0.000 2.609 51 H HA 0.385 4.946 4.556 0.008 0.000 0.344 51 H C -1.140 174.009 175.328 -0.297 0.000 1.040 51 H CA -0.511 55.242 56.048 -0.492 0.000 1.216 51 H CB 2.059 31.140 29.762 -1.134 0.000 1.529 51 H HN -0.114 nan 8.280 nan 0.000 0.519 52 S N 3.276 119.011 115.700 0.058 0.000 2.620 52 S HA 0.173 4.673 4.470 0.049 0.000 0.244 52 S C -1.423 173.315 174.600 0.230 0.000 1.192 52 S CA -0.788 57.558 58.200 0.244 0.000 1.148 52 S CB 0.100 63.492 63.200 0.320 0.000 1.106 52 S HN 0.462 nan 8.310 nan 0.000 0.474 53 D N 3.572 124.135 120.400 0.272 0.000 2.392 53 D HA 0.373 5.043 4.640 0.049 0.000 0.228 53 D C -0.610 175.857 176.300 0.279 0.000 1.074 53 D CA -0.248 53.899 54.000 0.245 0.000 0.838 53 D CB 1.583 42.525 40.800 0.236 0.000 1.067 53 D HN 0.425 nan 8.370 nan 0.000 0.511 54 L N 2.240 123.619 121.223 0.259 0.000 2.317 54 L HA 0.581 4.950 4.340 0.049 0.000 0.281 54 L C -0.211 176.812 176.870 0.255 0.000 1.024 54 L CA -0.095 54.933 54.840 0.314 0.000 0.810 54 L CB 1.451 43.716 42.059 0.343 0.000 1.240 54 L HN 0.445 nan 8.230 nan 0.000 0.427 55 S N 2.910 118.767 115.700 0.263 0.000 2.671 55 S HA 0.846 5.345 4.470 0.049 0.000 0.277 55 S C -0.892 173.745 174.600 0.061 0.000 1.165 55 S CA -0.717 57.533 58.200 0.084 0.000 0.822 55 S CB 1.592 64.789 63.200 -0.006 0.000 1.150 55 S HN 0.624 nan 8.310 nan 0.000 0.479 56 F N -0.611 119.207 119.950 -0.219 0.000 2.626 56 F HA 0.863 5.422 4.527 0.054 0.000 0.311 56 F C 0.524 176.186 175.800 -0.229 0.000 1.088 56 F CA -0.439 57.300 58.000 -0.434 0.000 0.949 56 F CB 1.157 39.479 39.000 -1.130 0.000 1.322 56 F HN 0.746 nan 8.300 nan 0.000 0.461 57 S N 0.240 115.955 115.700 0.025 0.000 2.755 57 S HA 0.356 4.856 4.470 0.049 0.000 0.165 57 S C 0.267 174.794 174.600 -0.121 0.000 0.723 57 S CA -0.332 57.807 58.200 -0.102 0.000 0.867 57 S CB -0.406 62.758 63.200 -0.060 0.000 0.740 57 S HN 0.542 nan 8.310 nan 0.000 0.568 58 K N 2.083 122.291 120.400 -0.319 0.000 2.286 58 K HA 0.157 4.507 4.320 0.049 0.000 0.256 58 K C 0.417 176.656 176.600 -0.601 0.000 0.999 58 K CA 0.072 55.940 56.287 -0.697 0.000 0.908 58 K CB 0.023 31.633 32.500 -1.484 0.000 0.981 58 K HN 0.334 nan 8.250 nan 0.000 0.500 59 D N 0.342 120.364 120.400 -0.631 0.000 2.263 59 D HA -0.136 4.533 4.640 0.049 0.000 0.208 59 D C 1.358 177.520 176.300 -0.231 0.000 0.971 59 D CA 1.049 54.816 54.000 -0.389 0.000 0.867 59 D CB -0.027 40.702 40.800 -0.118 0.000 0.929 59 D HN 0.645 nan 8.370 nan 0.000 0.492 60 W N -0.233 120.955 121.300 -0.186 0.000 3.102 60 W HA 0.503 5.195 4.660 0.054 0.000 0.401 60 W C -0.072 176.370 176.519 -0.128 0.000 1.070 60 W CA -0.832 56.281 57.345 -0.387 0.000 1.921 60 W CB -0.194 28.913 29.460 -0.588 0.000 1.118 60 W HN -0.288 nan 8.180 nan 0.000 0.647 61 S N 1.288 116.849 115.700 -0.232 0.000 2.779 61 S HA 0.571 5.070 4.470 0.049 0.000 0.293 61 S C -1.332 173.031 174.600 -0.395 0.000 1.150 61 S CA -0.545 57.540 58.200 -0.192 0.000 1.057 61 S CB -0.035 63.056 63.200 -0.182 0.000 1.021 61 S HN 0.069 nan 8.310 nan 0.000 0.485 62 F N 3.450 122.959 119.950 -0.735 0.000 2.440 62 F HA 0.664 5.219 4.527 0.046 0.000 0.328 62 F C -0.465 174.514 175.800 -1.368 0.000 1.070 62 F CA -0.553 56.903 58.000 -0.905 0.000 1.011 62 F CB 1.273 39.600 39.000 -1.121 0.000 1.226 62 F HN 0.483 nan 8.300 nan 0.000 0.491 63 Y N 2.122 122.371 120.300 -0.085 0.000 2.433 63 Y HA 0.580 5.159 4.550 0.048 0.000 0.337 63 Y C -1.203 174.899 175.900 0.336 0.000 1.026 63 Y CA -1.008 57.173 58.100 0.135 0.000 1.037 63 Y CB 2.010 40.560 38.460 0.150 0.000 1.245 63 Y HN 0.399 nan 8.280 nan 0.000 0.443 64 L N 4.808 126.362 121.223 0.551 0.000 2.381 64 L HA 0.696 5.066 4.340 0.049 0.000 0.274 64 L C -2.038 175.138 176.870 0.511 0.000 0.988 64 L CA -0.803 54.331 54.840 0.489 0.000 0.824 64 L CB 1.553 43.861 42.059 0.416 0.000 1.263 64 L HN 0.628 nan 8.230 nan 0.000 0.410 65 L N 5.724 127.244 121.223 0.495 0.000 2.280 65 L HA 0.501 4.871 4.340 0.049 0.000 0.287 65 L C -1.763 175.402 176.870 0.491 0.000 1.023 65 L CA -0.155 54.980 54.840 0.491 0.000 0.819 65 L CB 1.114 43.395 42.059 0.370 0.000 1.212 65 L HN 0.656 nan 8.230 nan 0.000 0.420 66 Y N 6.651 127.112 120.300 0.268 0.000 2.338 66 Y HA 0.594 5.175 4.550 0.052 0.000 0.328 66 Y C -1.424 174.587 175.900 0.185 0.000 0.965 66 Y CA -0.760 57.445 58.100 0.174 0.000 1.208 66 Y CB 0.895 39.410 38.460 0.091 0.000 1.132 66 Y HN 0.621 nan 8.280 nan 0.000 0.469 67 Y N 2.022 122.207 120.300 -0.192 0.000 2.597 67 Y HA 0.831 5.390 4.550 0.016 0.000 0.340 67 Y C -1.289 174.561 175.900 -0.084 0.000 1.097 67 Y CA -1.008 56.985 58.100 -0.179 0.000 1.037 67 Y CB 2.043 40.439 38.460 -0.107 0.000 1.305 67 Y HN 0.508 nan 8.280 nan 0.000 0.463 68 T N 0.983 115.564 114.554 0.045 0.000 2.840 68 T HA 0.212 4.592 4.350 0.049 0.000 0.317 68 T C -1.706 172.898 174.700 -0.160 0.000 1.401 68 T CA -0.754 61.349 62.100 0.005 0.000 1.028 68 T CB 1.697 70.445 68.868 -0.200 0.000 1.317 68 T HN 0.923 nan 8.240 nan 0.000 0.495 69 E N 1.723 121.636 120.200 -0.478 0.000 2.413 69 E HA 0.453 4.832 4.350 0.049 0.000 0.263 69 E C -0.767 175.681 176.600 -0.253 0.000 1.015 69 E CA -0.151 55.755 56.400 -0.822 0.000 0.916 69 E CB 0.287 29.537 29.700 -0.750 0.000 0.947 69 E HN 0.400 nan 8.360 nan 0.000 0.440 70 F N 0.449 120.102 119.950 -0.494 0.000 2.685 70 F HA 0.552 5.108 4.527 0.048 0.000 0.315 70 F C -1.330 174.299 175.800 -0.284 0.000 1.126 70 F CA -1.458 56.326 58.000 -0.360 0.000 0.950 70 F CB 1.280 39.999 39.000 -0.469 0.000 1.360 70 F HN 0.137 nan 8.300 nan 0.000 0.469 71 T N 3.142 117.439 114.554 -0.429 0.000 3.226 71 T HA 0.383 4.762 4.350 0.049 0.000 0.378 71 T C -2.842 171.617 174.700 -0.402 0.000 1.380 71 T CA -0.821 61.024 62.100 -0.426 0.000 1.396 71 T CB 0.463 69.229 68.868 -0.170 0.000 1.044 71 T HN 0.495 nan 8.240 nan 0.000 0.586 72 P HA 0.282 nan 4.420 nan 0.000 0.275 72 P C 0.103 177.410 177.300 0.012 0.000 1.227 72 P CA -0.140 62.816 63.100 -0.240 0.000 0.781 72 P CB 0.852 32.360 31.700 -0.320 0.000 0.906 73 T N -1.420 113.226 114.554 0.154 0.000 2.937 73 T HA 0.244 4.624 4.350 0.049 0.000 0.283 73 T C 1.175 175.962 174.700 0.145 0.000 1.012 73 T CA -0.660 61.504 62.100 0.107 0.000 0.997 73 T CB 1.048 69.962 68.868 0.077 0.000 1.136 73 T HN 0.227 nan 8.240 nan 0.000 0.551 74 E N 0.658 120.912 120.200 0.091 0.000 2.209 74 E HA -0.156 4.224 4.350 0.049 0.000 0.196 74 E C 1.892 178.537 176.600 0.075 0.000 0.993 74 E CA 1.465 57.909 56.400 0.074 0.000 0.819 74 E CB -0.226 29.499 29.700 0.042 0.000 0.745 74 E HN 0.899 nan 8.360 nan 0.000 0.477 75 K N 0.361 120.804 120.400 0.073 0.000 2.211 75 K HA 0.037 4.387 4.320 0.049 0.000 0.201 75 K C 0.424 177.057 176.600 0.055 0.000 1.052 75 K CA 0.313 56.631 56.287 0.052 0.000 0.973 75 K CB 0.249 32.770 32.500 0.035 0.000 0.766 75 K HN -0.171 nan 8.250 nan 0.000 0.466 76 D N 3.167 123.620 120.400 0.089 0.000 2.345 76 D HA 0.029 4.699 4.640 0.049 0.000 0.247 76 D C -0.544 175.777 176.300 0.034 0.000 1.108 76 D CA 0.020 54.028 54.000 0.013 0.000 0.894 76 D CB 1.310 42.113 40.800 0.005 0.000 1.203 76 D HN 0.368 nan 8.370 nan 0.000 0.430 77 E N 1.323 121.459 120.200 -0.107 0.000 2.151 77 E HA 0.422 4.802 4.350 0.049 0.000 0.275 77 E C -1.137 175.377 176.600 -0.144 0.000 0.936 77 E CA -0.765 55.639 56.400 0.007 0.000 0.777 77 E CB 1.017 30.731 29.700 0.023 0.000 1.108 77 E HN 0.291 nan 8.360 nan 0.000 0.401 78 Y N 1.514 122.012 120.300 0.330 0.000 2.509 78 Y HA 0.741 5.323 4.550 0.052 0.000 0.341 78 Y C 0.130 176.169 175.900 0.232 0.000 1.038 78 Y CA -0.686 57.571 58.100 0.260 0.000 1.089 78 Y CB 2.450 41.063 38.460 0.255 0.000 1.241 78 Y HN 0.829 nan 8.280 nan 0.000 0.468 79 A N 0.524 123.510 122.820 0.277 0.000 2.599 79 A HA 0.669 5.018 4.320 0.049 0.000 0.290 79 A C -1.893 175.770 177.584 0.132 0.000 1.101 79 A CA -0.741 51.411 52.037 0.193 0.000 0.674 79 A CB 1.101 20.179 19.000 0.130 0.000 1.277 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.683 119.345 118.600 0.104 0.000 2.379 80 c HA 0.850 5.450 4.570 0.049 0.000 0.323 80 c C -0.067 174.046 174.090 0.038 0.000 1.262 80 c CA -0.457 55.915 56.329 0.071 0.000 1.581 80 c CB 0.521 43.071 42.510 0.066 0.000 2.221 80 c HN 0.896 nan 8.230 nan 0.000 0.497 81 R N 4.662 125.169 120.500 0.011 0.000 2.437 81 R HA 0.779 5.149 4.340 0.049 0.000 0.310 81 R C -1.791 174.472 176.300 -0.061 0.000 0.955 81 R CA -0.335 55.756 56.100 -0.014 0.000 0.851 81 R CB 1.454 31.750 30.300 -0.007 0.000 1.161 81 R HN 0.651 nan 8.270 nan 0.000 0.446 82 V N 4.627 124.500 119.914 -0.069 0.000 2.588 82 V HA 0.418 4.567 4.120 0.049 0.000 0.304 82 V C -0.629 175.414 176.094 -0.085 0.000 1.042 82 V CA -0.983 61.249 62.300 -0.113 0.000 0.877 82 V CB 2.008 33.744 31.823 -0.145 0.000 0.996 82 V HN 0.789 nan 8.190 nan 0.000 0.425 83 N N 2.987 121.632 118.700 -0.092 0.000 2.321 83 N HA 0.551 5.321 4.740 0.049 0.000 0.299 83 N C -1.238 174.254 175.510 -0.030 0.000 1.048 83 N CA -0.433 52.583 53.050 -0.057 0.000 0.836 83 N CB 2.107 40.556 38.487 -0.063 0.000 1.269 83 N HN 0.867 nan 8.380 nan 0.000 0.486 84 H N 0.209 119.202 119.070 -0.128 0.000 3.042 84 H HA 0.070 4.655 4.556 0.049 0.000 0.346 84 H C 0.753 176.032 175.328 -0.083 0.000 1.294 84 H CA -0.458 55.511 56.048 -0.132 0.000 1.141 84 H CB 1.724 31.387 29.762 -0.164 0.000 1.872 84 H HN 0.232 nan 8.280 nan 0.000 0.541 85 V N 1.008 120.594 119.914 -0.545 0.000 2.568 85 V HA -0.176 3.974 4.120 0.049 0.000 0.253 85 V C 1.889 177.931 176.094 -0.086 0.000 1.072 85 V CA 2.343 64.475 62.300 -0.281 0.000 1.084 85 V CB -1.520 30.117 31.823 -0.310 0.000 0.676 85 V HN 0.794 nan 8.190 nan 0.000 0.469 86 T N -1.730 112.873 114.554 0.083 0.000 3.085 86 T HA 0.246 4.626 4.350 0.049 0.000 0.263 86 T C 0.608 175.364 174.700 0.093 0.000 1.127 86 T CA 0.314 62.506 62.100 0.154 0.000 1.103 86 T CB -0.518 68.510 68.868 0.267 0.000 0.921 86 T HN 0.465 nan 8.240 nan 0.000 0.510 87 L N 2.755 124.023 121.223 0.076 0.000 2.277 87 L HA 0.381 4.751 4.340 0.049 0.000 0.284 87 L C 1.515 178.390 176.870 0.009 0.000 1.028 87 L CA -0.681 54.180 54.840 0.035 0.000 0.835 87 L CB 1.528 43.604 42.059 0.028 0.000 1.215 87 L HN 0.192 nan 8.230 nan 0.000 0.425 88 S N 1.548 117.251 115.700 0.005 0.000 2.399 88 S HA -0.048 4.452 4.470 0.049 0.000 0.231 88 S C 0.791 175.386 174.600 -0.008 0.000 1.022 88 S CA 0.567 58.765 58.200 -0.004 0.000 0.983 88 S CB 0.013 63.212 63.200 -0.002 0.000 0.803 88 S HN 0.598 nan 8.310 nan 0.000 0.480 89 Q N 1.255 121.052 119.800 -0.004 0.000 2.387 89 Q HA 0.577 4.947 4.340 0.049 0.000 0.273 89 Q C -3.055 172.940 176.000 -0.009 0.000 1.089 89 Q CA -2.630 53.169 55.803 -0.007 0.000 0.824 89 Q CB 0.945 29.681 28.738 -0.003 0.000 1.367 89 Q HN 0.099 nan 8.270 nan 0.000 0.443 90 P HA 0.029 nan 4.420 nan 0.000 0.265 90 P C -0.635 176.658 177.300 -0.011 0.000 1.193 90 P CA 0.152 63.242 63.100 -0.017 0.000 0.765 90 P CB 0.479 32.168 31.700 -0.018 0.000 0.823 91 K N 3.462 123.853 120.400 -0.015 0.000 2.211 91 K HA 0.453 4.803 4.320 0.049 0.000 0.275 91 K C -0.789 175.810 176.600 -0.002 0.000 1.024 91 K CA -0.427 55.855 56.287 -0.007 0.000 0.887 91 K CB 0.217 32.710 32.500 -0.012 0.000 1.084 91 K HN 0.374 nan 8.250 nan 0.000 0.463 92 I N 4.800 125.377 120.570 0.013 0.000 2.389 92 I HA 0.233 4.433 4.170 0.049 0.000 0.288 92 I C -0.945 175.198 176.117 0.043 0.000 0.999 92 I CA -1.074 60.242 61.300 0.026 0.000 1.129 92 I CB 1.943 39.959 38.000 0.027 0.000 1.288 92 I HN 0.260 nan 8.210 nan 0.000 0.444 93 V N 6.849 126.799 119.914 0.060 0.000 2.384 93 V HA 0.315 4.464 4.120 0.049 0.000 0.287 93 V C 0.178 176.345 176.094 0.121 0.000 1.020 93 V CA -0.916 61.434 62.300 0.083 0.000 0.850 93 V CB 1.513 33.387 31.823 0.085 0.000 0.987 93 V HN 0.620 nan 8.190 nan 0.000 0.436 94 K N 3.252 123.727 120.400 0.125 0.000 2.270 94 K HA 0.156 4.505 4.320 0.049 0.000 0.276 94 K C -0.508 176.241 176.600 0.248 0.000 1.023 94 K CA -0.414 55.974 56.287 0.169 0.000 0.955 94 K CB 1.042 33.612 32.500 0.118 0.000 0.975 94 K HN 0.675 nan 8.250 nan 0.000 0.471 95 W N 4.624 125.996 121.300 0.120 0.000 2.356 95 W HA 0.005 4.699 4.660 0.056 0.000 0.311 95 W C -0.166 176.436 176.519 0.138 0.000 1.328 95 W CA -0.392 57.033 57.345 0.135 0.000 1.251 95 W CB 0.246 29.807 29.460 0.168 0.000 1.280 95 W HN 0.455 nan 8.180 nan 0.000 0.524 96 D N 6.745 127.010 120.400 -0.225 0.000 2.343 96 D HA 0.290 4.960 4.640 0.049 0.000 0.255 96 D C 0.154 175.873 176.300 -0.968 0.000 1.187 96 D CA 0.576 54.340 54.000 -0.393 0.000 0.875 96 D CB 0.253 40.961 40.800 -0.154 0.000 1.136 96 D HN 0.682 nan 8.370 nan 0.000 0.469 97 R N 0.000 119.976 120.500 -0.873 0.000 2.786 97 R HA 0.000 4.370 4.340 0.049 0.000 0.208 97 R CA 0.000 55.559 56.100 -0.902 0.000 0.921 97 R CB 0.000 29.914 30.300 -0.644 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535