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 3lko_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.313 176.300 0.021 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 I N 4.423 125.000 120.570 0.013 0.000 2.396 1 I HA 0.319 4.505 4.170 0.027 0.000 0.289 1 I C -0.279 175.874 176.117 0.060 0.000 1.056 1 I CA 0.276 61.589 61.300 0.021 0.000 1.365 1 I CB 0.875 38.868 38.000 -0.010 0.000 1.407 1 I HN 0.733 nan 8.210 nan 0.000 0.509 2 Q N 6.378 126.238 119.800 0.099 0.000 2.387 2 Q HA 0.614 4.971 4.340 0.027 0.000 0.273 2 Q C -0.773 175.345 176.000 0.196 0.000 1.089 2 Q CA -0.955 54.958 55.803 0.184 0.000 0.824 2 Q CB 3.107 31.952 28.738 0.179 0.000 1.367 2 Q HN 0.461 nan 8.270 nan 0.000 0.443 3 R N 0.539 121.209 120.500 0.284 0.000 2.480 3 R HA 0.390 4.747 4.340 0.027 0.000 0.306 3 R C -0.679 175.745 176.300 0.207 0.000 0.958 3 R CA -0.497 55.736 56.100 0.222 0.000 0.861 3 R CB 2.180 32.601 30.300 0.201 0.000 1.171 3 R HN 0.444 nan 8.270 nan 0.000 0.445 4 T N 4.032 118.665 114.554 0.131 0.000 2.907 4 T HA 0.274 4.641 4.350 0.027 0.000 0.298 4 T C -2.145 172.561 174.700 0.009 0.000 1.017 4 T CA -1.640 60.490 62.100 0.051 0.000 1.118 4 T CB 0.704 69.616 68.868 0.074 0.000 0.948 4 T HN 0.315 nan 8.240 nan 0.000 0.531 5 P HA 0.251 nan 4.420 nan 0.000 0.275 5 P C -0.797 176.519 177.300 0.025 0.000 1.227 5 P CA -0.372 62.721 63.100 -0.011 0.000 0.781 5 P CB 0.589 32.131 31.700 -0.262 0.000 0.906 6 K N 2.503 122.949 120.400 0.076 0.000 2.185 6 K HA 0.511 4.848 4.320 0.027 0.000 0.271 6 K C 0.027 176.659 176.600 0.054 0.000 1.013 6 K CA -0.376 55.949 56.287 0.063 0.000 0.943 6 K CB 0.507 33.053 32.500 0.076 0.000 0.998 6 K HN 0.433 nan 8.250 nan 0.000 0.468 7 I N 2.184 122.796 120.570 0.070 0.000 2.499 7 I HA 0.189 4.376 4.170 0.027 0.000 0.288 7 I C -0.755 175.459 176.117 0.161 0.000 1.048 7 I CA -0.688 60.666 61.300 0.090 0.000 1.062 7 I CB 2.017 40.046 38.000 0.048 0.000 1.238 7 I HN 0.423 nan 8.210 nan 0.000 0.426 8 Q N 5.132 125.091 119.800 0.266 0.000 2.356 8 Q HA 0.682 5.039 4.340 0.027 0.000 0.270 8 Q C -1.399 174.883 176.000 0.470 0.000 1.058 8 Q CA -0.913 55.104 55.803 0.357 0.000 0.802 8 Q CB 3.641 32.600 28.738 0.369 0.000 1.303 8 Q HN 0.386 nan 8.270 nan 0.000 0.444 9 V N 3.452 123.625 119.914 0.431 0.000 2.448 9 V HA 0.651 4.787 4.120 0.027 0.000 0.295 9 V C -1.022 175.400 176.094 0.547 0.000 1.025 9 V CA -0.657 61.845 62.300 0.337 0.000 0.859 9 V CB 0.492 32.473 31.823 0.262 0.000 0.988 9 V HN 0.791 nan 8.190 nan 0.000 0.431 10 Y N 1.589 122.032 120.300 0.239 0.000 2.741 10 Y HA 0.736 5.301 4.550 0.025 0.000 0.339 10 Y C -0.384 175.580 175.900 0.105 0.000 1.226 10 Y CA -1.131 57.169 58.100 0.333 0.000 1.072 10 Y CB 1.017 39.616 38.460 0.232 0.000 1.331 10 Y HN 0.544 nan 8.280 nan 0.000 0.453 11 S N 0.776 116.690 115.700 0.358 0.000 2.608 11 S HA 0.433 4.920 4.470 0.027 0.000 0.291 11 S C 0.712 175.436 174.600 0.206 0.000 1.146 11 S CA -0.516 57.784 58.200 0.167 0.000 1.043 11 S CB 2.165 65.572 63.200 0.345 0.000 1.037 11 S HN 1.027 nan 8.310 nan 0.000 0.520 12 R N 0.799 121.341 120.500 0.069 0.000 2.073 12 R HA -0.070 4.287 4.340 0.027 0.000 0.234 12 R C -0.112 176.067 176.300 -0.201 0.000 1.134 12 R CA 1.385 57.420 56.100 -0.109 0.000 0.952 12 R CB -0.283 29.846 30.300 -0.286 0.000 0.850 12 R HN 0.857 nan 8.270 nan 0.000 0.433 13 H N -0.765 118.411 119.070 0.177 0.000 2.616 13 H HA 0.368 4.941 4.556 0.028 0.000 0.353 13 H C -2.357 173.069 175.328 0.164 0.000 1.170 13 H CA -2.550 53.582 56.048 0.140 0.000 1.212 13 H CB 1.369 31.198 29.762 0.112 0.000 1.653 13 H HN 0.044 nan 8.280 nan 0.000 0.537 14 P HA -0.007 nan 4.420 nan 0.000 0.262 14 P C -0.825 176.607 177.300 0.220 0.000 1.182 14 P CA 0.152 63.379 63.100 0.211 0.000 0.761 14 P CB 0.333 32.119 31.700 0.144 0.000 0.795 15 A N 3.195 126.174 122.820 0.266 0.000 2.488 15 A HA 0.217 4.553 4.320 0.027 0.000 0.249 15 A C 0.281 177.960 177.584 0.159 0.000 1.083 15 A CA 0.211 52.416 52.037 0.280 0.000 0.768 15 A CB -0.353 18.952 19.000 0.508 0.000 1.017 15 A HN 0.595 nan 8.150 nan 0.000 0.496 16 E N 2.848 123.104 120.200 0.094 0.000 2.265 16 E HA 0.208 4.575 4.350 0.027 0.000 0.262 16 E C -0.886 175.723 176.600 0.014 0.000 0.889 16 E CA -0.483 55.946 56.400 0.049 0.000 0.789 16 E CB 0.745 30.461 29.700 0.027 0.000 1.221 16 E HN 0.835 nan 8.360 nan 0.000 0.414 17 N N 2.323 121.041 118.700 0.030 0.000 2.412 17 N HA 0.134 4.890 4.740 0.027 0.000 0.258 17 N C 0.829 176.331 175.510 -0.012 0.000 1.236 17 N CA 1.243 54.303 53.050 0.018 0.000 0.882 17 N CB 0.567 39.078 38.487 0.039 0.000 1.066 17 N HN 0.834 nan 8.380 nan 0.000 0.465 18 G N 1.291 110.070 108.800 -0.035 0.000 2.184 18 G HA2 -0.346 3.630 3.960 0.027 0.000 0.264 18 G HA3 -0.346 3.630 3.960 0.027 0.000 0.264 18 G C 0.112 174.973 174.900 -0.066 0.000 0.975 18 G CA 0.273 45.348 45.100 -0.043 0.000 0.642 18 G HN 0.609 nan 8.290 nan 0.000 0.536 19 K N 1.038 121.386 120.400 -0.087 0.000 2.265 19 K HA 0.584 4.921 4.320 0.027 0.000 0.267 19 K C 0.613 177.116 176.600 -0.161 0.000 0.994 19 K CA -0.044 56.186 56.287 -0.095 0.000 0.860 19 K CB 1.008 33.471 32.500 -0.062 0.000 1.099 19 K HN 0.136 nan 8.250 nan 0.000 0.448 20 S N 3.381 118.991 115.700 -0.150 0.000 2.558 20 S HA 0.032 4.518 4.470 0.027 0.000 0.291 20 S C -0.274 174.236 174.600 -0.151 0.000 1.306 20 S CA 0.060 58.145 58.200 -0.191 0.000 1.056 20 S CB 0.156 63.273 63.200 -0.137 0.000 0.836 20 S HN 0.839 nan 8.310 nan 0.000 0.504 21 N N 1.571 120.147 118.700 -0.206 0.000 3.364 21 N HA 0.476 5.232 4.740 0.027 0.000 0.294 21 N C -2.087 173.425 175.510 0.004 0.000 1.562 21 N CA -0.582 52.485 53.050 0.028 0.000 0.862 21 N CB 0.639 39.092 38.487 -0.056 0.000 1.691 21 N HN 0.520 nan 8.380 nan 0.000 0.572 22 F N 0.822 120.915 119.950 0.238 0.000 2.520 22 F HA 0.510 5.053 4.527 0.026 0.000 0.322 22 F C -0.117 175.646 175.800 -0.061 0.000 1.103 22 F CA -0.808 57.274 58.000 0.137 0.000 0.926 22 F CB 1.691 40.701 39.000 0.017 0.000 1.154 22 F HN 0.225 nan 8.300 nan 0.000 0.453 23 L N 4.453 125.467 121.223 -0.349 0.000 2.264 23 L HA 0.465 4.822 4.340 0.027 0.000 0.289 23 L C -0.897 175.713 176.870 -0.434 0.000 1.044 23 L CA -0.142 54.144 54.840 -0.923 0.000 0.807 23 L CB 0.512 41.569 42.059 -1.669 0.000 1.192 23 L HN 0.562 nan 8.230 nan 0.000 0.425 24 N N 3.756 122.154 118.700 -0.504 0.000 2.405 24 N HA 0.547 5.303 4.740 0.027 0.000 0.299 24 N C -1.546 173.727 175.510 -0.395 0.000 1.075 24 N CA -0.687 52.094 53.050 -0.449 0.000 0.884 24 N CB 1.693 39.639 38.487 -0.902 0.000 1.194 24 N HN 0.582 nan 8.380 nan 0.000 0.491 25 c N 3.231 121.786 118.600 -0.075 0.000 2.346 25 c HA 0.408 4.994 4.570 0.027 0.000 0.326 25 c C -1.323 172.946 174.090 0.299 0.000 1.224 25 c CA -0.657 55.720 56.329 0.080 0.000 1.408 25 c CB -0.957 41.582 42.510 0.048 0.000 2.089 25 c HN 0.765 nan 8.230 nan 0.000 0.456 26 Y N 6.790 127.243 120.300 0.256 0.000 2.342 26 Y HA 0.591 5.160 4.550 0.032 0.000 0.338 26 Y C -0.127 175.950 175.900 0.295 0.000 0.965 26 Y CA -0.648 57.654 58.100 0.337 0.000 1.159 26 Y CB 1.251 39.973 38.460 0.437 0.000 1.157 26 Y HN 0.678 nan 8.280 nan 0.000 0.486 27 V N 3.575 123.463 119.914 -0.043 0.000 2.459 27 V HA 0.951 5.088 4.120 0.027 0.000 0.295 27 V C -0.478 175.621 176.094 0.010 0.000 1.029 27 V CA -0.264 62.021 62.300 -0.026 0.000 0.874 27 V CB 0.879 32.689 31.823 -0.021 0.000 0.985 27 V HN 0.840 nan 8.190 nan 0.000 0.438 28 S N 1.631 117.385 115.700 0.090 0.000 2.656 28 S HA 0.823 5.309 4.470 0.027 0.000 0.273 28 S C 0.628 175.341 174.600 0.189 0.000 1.168 28 S CA 0.003 58.251 58.200 0.079 0.000 0.817 28 S CB 1.116 64.196 63.200 -0.201 0.000 1.146 28 S HN 2.617 nan 8.310 nan 0.000 0.475 29 G N 0.346 109.185 108.800 0.064 0.000 2.168 29 G HA2 -0.210 3.767 3.960 0.027 0.000 0.257 29 G HA3 -0.210 3.767 3.960 0.027 0.000 0.257 29 G C -0.181 174.793 174.900 0.124 0.000 0.997 29 G CA 0.789 45.933 45.100 0.073 0.000 0.708 29 G HN 1.597 nan 8.290 nan 0.000 0.520 30 F N -1.304 118.701 119.950 0.092 0.000 2.450 30 F HA 0.906 5.448 4.527 0.025 0.000 0.328 30 F C 0.174 176.153 175.800 0.298 0.000 1.068 30 F CA -1.691 56.334 58.000 0.040 0.000 1.007 30 F CB 1.454 40.285 39.000 -0.283 0.000 1.251 30 F HN 0.167 nan 8.300 nan 0.000 0.492 31 H N 1.312 120.645 119.070 0.439 0.000 3.137 31 H HA 0.293 4.863 4.556 0.023 0.000 0.336 31 H C -3.037 172.581 175.328 0.483 0.000 1.055 31 H CA -1.376 54.951 56.048 0.466 0.000 1.349 31 H CB 3.011 32.924 29.762 0.251 0.000 1.939 31 H HN 0.489 nan 8.280 nan 0.000 0.487 32 P HA 0.069 nan 4.420 nan 0.000 0.297 32 P C 0.626 177.999 177.300 0.121 0.000 1.303 32 P CA -0.153 62.997 63.100 0.084 0.000 0.753 32 P CB 0.984 32.722 31.700 0.063 0.000 1.281 33 S N -2.667 112.824 115.700 -0.347 0.000 2.478 33 S HA 0.009 4.496 4.470 0.027 0.000 0.222 33 S C 0.502 175.067 174.600 -0.058 0.000 1.008 33 S CA 0.154 58.007 58.200 -0.578 0.000 0.928 33 S CB -0.905 61.402 63.200 -1.489 0.000 0.781 33 S HN 0.277 nan 8.310 nan 0.000 0.518 34 D N 1.667 122.022 120.400 -0.075 0.000 2.487 34 D HA 0.462 5.119 4.640 0.027 0.000 0.243 34 D C -0.514 175.786 176.300 0.001 0.000 1.154 34 D CA 0.661 54.628 54.000 -0.055 0.000 0.876 34 D CB 0.547 41.291 40.800 -0.092 0.000 1.161 34 D HN 0.442 nan 8.370 nan 0.000 0.478 35 I N 0.841 121.382 120.570 -0.048 0.000 2.842 35 I HA 0.185 4.371 4.170 0.027 0.000 0.297 35 I C -1.446 174.590 176.117 -0.136 0.000 1.380 35 I CA -0.680 60.549 61.300 -0.119 0.000 1.018 35 I CB 1.675 39.445 38.000 -0.383 0.000 1.311 35 I HN 0.259 nan 8.210 nan 0.000 0.439 36 E N 6.329 126.427 120.200 -0.170 0.000 2.199 36 E HA 0.655 5.021 4.350 0.027 0.000 0.265 36 E C -1.589 174.833 176.600 -0.296 0.000 0.882 36 E CA -0.877 55.409 56.400 -0.189 0.000 0.759 36 E CB 2.823 32.447 29.700 -0.127 0.000 1.148 36 E HN 0.229 nan 8.360 nan 0.000 0.412 37 V N 2.808 122.442 119.914 -0.466 0.000 2.577 37 V HA 0.316 4.452 4.120 0.027 0.000 0.303 37 V C -0.947 174.849 176.094 -0.497 0.000 1.042 37 V CA -0.852 61.062 62.300 -0.643 0.000 0.872 37 V CB 1.901 32.920 31.823 -1.340 0.000 0.998 37 V HN 0.730 nan 8.190 nan 0.000 0.423 38 D N 3.980 124.209 120.400 -0.285 0.000 2.481 38 D HA 0.585 5.242 4.640 0.027 0.000 0.244 38 D C -0.670 175.560 176.300 -0.116 0.000 1.057 38 D CA -0.333 53.571 54.000 -0.161 0.000 0.848 38 D CB 2.948 43.690 40.800 -0.098 0.000 1.388 38 D HN 0.299 nan 8.370 nan 0.000 0.475 39 L N 1.785 122.969 121.223 -0.065 0.000 2.289 39 L HA 0.451 4.808 4.340 0.027 0.000 0.285 39 L C -0.212 176.660 176.870 0.003 0.000 1.049 39 L CA -0.625 54.194 54.840 -0.035 0.000 0.804 39 L CB 0.870 42.902 42.059 -0.045 0.000 1.195 39 L HN 0.112 nan 8.230 nan 0.000 0.428 40 L N 3.733 124.974 121.223 0.031 0.000 2.334 40 L HA 0.571 4.928 4.340 0.027 0.000 0.276 40 L C -0.338 176.562 176.870 0.050 0.000 1.014 40 L CA -0.688 54.169 54.840 0.029 0.000 0.815 40 L CB 1.932 43.995 42.059 0.007 0.000 1.268 40 L HN 0.516 nan 8.230 nan 0.000 0.428 41 K N 2.909 123.293 120.400 -0.027 0.000 2.413 41 K HA 0.280 4.616 4.320 0.027 0.000 0.257 41 K C -0.303 176.182 176.600 -0.192 0.000 0.946 41 K CA -0.545 55.599 56.287 -0.237 0.000 0.823 41 K CB 0.817 33.253 32.500 -0.107 0.000 1.109 41 K HN 0.645 nan 8.250 nan 0.000 0.427 42 N N 3.247 121.801 118.700 -0.243 0.000 2.708 42 N HA -0.251 4.506 4.740 0.027 0.000 0.251 42 N C 0.596 176.065 175.510 -0.070 0.000 1.017 42 N CA 1.562 54.535 53.050 -0.128 0.000 0.742 42 N CB -1.157 37.264 38.487 -0.109 0.000 0.943 42 N HN 1.111 nan 8.380 nan 0.000 0.539 43 G N -1.192 107.574 108.800 -0.056 0.000 2.225 43 G HA2 -0.331 3.645 3.960 0.027 0.000 0.254 43 G HA3 -0.331 3.645 3.960 0.027 0.000 0.254 43 G C -0.118 174.767 174.900 -0.025 0.000 0.988 43 G CA 0.584 45.666 45.100 -0.030 0.000 0.625 43 G HN 0.545 nan 8.290 nan 0.000 0.527 44 E N 0.367 120.549 120.200 -0.029 0.000 2.216 44 E HA 0.472 4.838 4.350 0.027 0.000 0.279 44 E C 0.597 177.191 176.600 -0.010 0.000 0.997 44 E CA -0.860 55.529 56.400 -0.018 0.000 0.817 44 E CB 0.888 30.578 29.700 -0.016 0.000 1.096 44 E HN 0.357 nan 8.360 nan 0.000 0.393 45 R N 3.764 124.259 120.500 -0.009 0.000 2.458 45 R HA 0.049 4.405 4.340 0.027 0.000 0.303 45 R C -0.473 175.830 176.300 0.006 0.000 1.013 45 R CA -0.103 55.994 56.100 -0.006 0.000 1.026 45 R CB 0.100 30.393 30.300 -0.012 0.000 0.948 45 R HN 0.493 nan 8.270 nan 0.000 0.417 46 I N 4.453 125.032 120.570 0.015 0.000 2.556 46 I HA -0.062 4.124 4.170 0.027 0.000 0.284 46 I C 1.483 177.610 176.117 0.016 0.000 1.114 46 I CA 0.252 61.567 61.300 0.026 0.000 1.418 46 I CB 1.272 39.296 38.000 0.040 0.000 1.394 46 I HN 0.786 nan 8.210 nan 0.000 0.552 47 E N 3.795 124.005 120.200 0.016 0.000 2.076 47 E HA -0.149 4.217 4.350 0.027 0.000 0.190 47 E C 1.194 177.800 176.600 0.011 0.000 0.979 47 E CA 1.019 57.427 56.400 0.012 0.000 0.807 47 E CB 0.233 29.940 29.700 0.010 0.000 0.761 47 E HN 0.331 nan 8.360 nan 0.000 0.454 48 K N 0.634 121.039 120.400 0.007 0.000 2.469 48 K HA 0.092 4.429 4.320 0.027 0.000 0.201 48 K C -0.712 175.875 176.600 -0.022 0.000 1.028 48 K CA -0.102 56.183 56.287 -0.003 0.000 1.170 48 K CB 0.415 32.915 32.500 -0.001 0.000 0.874 48 K HN -0.125 nan 8.250 nan 0.000 0.507 49 V N 2.086 121.995 119.914 -0.010 0.000 2.599 49 V HA -0.027 4.110 4.120 0.027 0.000 0.300 49 V C 0.557 176.590 176.094 -0.102 0.000 1.034 49 V CA 0.324 62.606 62.300 -0.030 0.000 1.115 49 V CB 0.699 32.560 31.823 0.063 0.000 0.934 49 V HN 0.304 nan 8.190 nan 0.000 0.485 50 E N 3.275 123.256 120.200 -0.364 0.000 2.232 50 E HA 0.690 5.056 4.350 0.027 0.000 0.264 50 E C -1.039 175.146 176.600 -0.691 0.000 0.973 50 E CA -0.707 55.339 56.400 -0.590 0.000 0.849 50 E CB 2.023 31.260 29.700 -0.771 0.000 1.198 50 E HN 0.984 nan 8.360 nan 0.000 0.407 51 H N -2.535 116.225 119.070 -0.515 0.000 3.008 51 H HA 0.421 4.995 4.556 0.030 0.000 0.354 51 H C -0.833 174.416 175.328 -0.131 0.000 1.252 51 H CA -1.062 54.702 56.048 -0.474 0.000 1.117 51 H CB 0.680 29.782 29.762 -1.101 0.000 1.857 51 H HN 0.412 nan 8.280 nan 0.000 0.547 52 S N 0.176 115.954 115.700 0.129 0.000 2.624 52 S HA 0.185 4.671 4.470 0.027 0.000 0.263 52 S C -0.364 174.320 174.600 0.140 0.000 1.287 52 S CA -0.824 57.461 58.200 0.142 0.000 0.990 52 S CB 0.487 63.801 63.200 0.190 0.000 0.950 52 S HN 0.651 nan 8.310 nan 0.000 0.561 53 D N 0.746 121.194 120.400 0.081 0.000 2.382 53 D HA 0.188 4.845 4.640 0.027 0.000 0.245 53 D C 0.052 176.378 176.300 0.043 0.000 1.120 53 D CA -0.364 53.675 54.000 0.066 0.000 0.890 53 D CB 0.409 41.228 40.800 0.033 0.000 1.201 53 D HN 0.470 nan 8.370 nan 0.000 0.433 54 L N 1.903 123.156 121.223 0.050 0.000 2.584 54 L HA 0.073 4.429 4.340 0.027 0.000 0.272 54 L C 0.208 177.085 176.870 0.011 0.000 1.195 54 L CA 1.074 55.936 54.840 0.037 0.000 0.920 54 L CB 0.079 42.166 42.059 0.046 0.000 1.173 54 L HN 0.260 nan 8.230 nan 0.000 0.489 55 S N 3.643 119.253 115.700 -0.150 0.000 2.720 55 S HA 0.884 5.371 4.470 0.027 0.000 0.287 55 S C -1.185 173.230 174.600 -0.309 0.000 1.168 55 S CA -0.452 57.564 58.200 -0.306 0.000 0.832 55 S CB 0.950 63.845 63.200 -0.508 0.000 1.166 55 S HN 0.505 nan 8.310 nan 0.000 0.493 56 F N -0.790 118.996 119.950 -0.272 0.000 2.662 56 F HA 0.811 5.355 4.527 0.027 0.000 0.312 56 F C -0.237 175.601 175.800 0.063 0.000 1.113 56 F CA -0.949 56.937 58.000 -0.190 0.000 0.951 56 F CB 0.831 39.578 39.000 -0.422 0.000 1.344 56 F HN 0.374 nan 8.300 nan 0.000 0.462 57 S N 0.308 116.182 115.700 0.290 0.000 2.686 57 S HA 0.309 4.795 4.470 0.027 0.000 0.270 57 S C 0.830 175.410 174.600 -0.033 0.000 1.194 57 S CA -0.907 57.369 58.200 0.126 0.000 0.990 57 S CB 1.267 64.521 63.200 0.089 0.000 1.029 57 S HN 0.698 nan 8.310 nan 0.000 0.560 58 K N 0.898 121.215 120.400 -0.138 0.000 2.280 58 K HA -0.124 4.213 4.320 0.027 0.000 0.202 58 K C 0.824 177.145 176.600 -0.465 0.000 1.047 58 K CA 1.415 57.521 56.287 -0.301 0.000 0.942 58 K CB -0.227 32.149 32.500 -0.207 0.000 0.739 58 K HN 0.607 nan 8.250 nan 0.000 0.457 59 D N -1.409 118.830 120.400 -0.268 0.000 2.328 59 D HA -0.122 4.534 4.640 0.027 0.000 0.226 59 D C -0.120 176.120 176.300 -0.100 0.000 1.066 59 D CA -0.091 53.789 54.000 -0.201 0.000 0.861 59 D CB -0.412 40.360 40.800 -0.046 0.000 0.912 59 D HN 0.382 nan 8.370 nan 0.000 0.521 60 W N -0.048 121.233 121.300 -0.031 0.000 1.628 60 W HA -0.295 4.379 4.660 0.024 0.000 0.245 60 W C 0.425 176.737 176.519 -0.344 0.000 0.995 60 W CA 0.488 57.696 57.345 -0.228 0.000 0.424 60 W CB -2.404 26.869 29.460 -0.312 0.000 2.004 60 W HN 0.198 nan 8.180 nan 0.000 1.271 61 S N 1.152 116.848 115.700 -0.007 0.000 2.549 61 S HA 0.472 4.958 4.470 0.027 0.000 0.283 61 S C -0.110 174.340 174.600 -0.249 0.000 1.320 61 S CA -0.505 57.645 58.200 -0.083 0.000 1.058 61 S CB 0.546 63.753 63.200 0.011 0.000 0.882 61 S HN 0.076 nan 8.310 nan 0.000 0.498 62 F N 2.135 121.897 119.950 -0.313 0.000 2.406 62 F HA 0.515 5.055 4.527 0.023 0.000 0.327 62 F C 0.378 175.828 175.800 -0.584 0.000 1.153 62 F CA -0.487 57.199 58.000 -0.524 0.000 1.218 62 F CB 0.535 39.023 39.000 -0.855 0.000 1.215 62 F HN 0.759 nan 8.300 nan 0.000 0.570 63 Y N -0.485 119.779 120.300 -0.060 0.000 2.562 63 Y HA 0.842 5.407 4.550 0.025 0.000 0.345 63 Y C -1.989 174.056 175.900 0.242 0.000 1.045 63 Y CA -1.826 56.302 58.100 0.047 0.000 1.028 63 Y CB 1.224 39.717 38.460 0.056 0.000 1.297 63 Y HN 0.456 nan 8.280 nan 0.000 0.463 64 L N 3.453 124.956 121.223 0.466 0.000 2.466 64 L HA 0.515 4.871 4.340 0.027 0.000 0.258 64 L C -1.724 175.451 176.870 0.508 0.000 0.973 64 L CA -1.083 54.006 54.840 0.415 0.000 0.826 64 L CB 2.610 44.884 42.059 0.358 0.000 1.372 64 L HN 0.734 nan 8.230 nan 0.000 0.409 65 L N 2.027 123.525 121.223 0.459 0.000 2.305 65 L HA 0.530 4.887 4.340 0.027 0.000 0.284 65 L C -1.364 175.715 176.870 0.348 0.000 1.013 65 L CA 0.069 55.205 54.840 0.493 0.000 0.819 65 L CB 1.023 43.325 42.059 0.405 0.000 1.227 65 L HN 0.284 nan 8.230 nan 0.000 0.417 66 Y N 5.369 125.846 120.300 0.294 0.000 2.361 66 Y HA 0.614 5.182 4.550 0.030 0.000 0.332 66 Y C -0.688 175.332 175.900 0.200 0.000 1.101 66 Y CA -0.166 58.049 58.100 0.191 0.000 1.137 66 Y CB 1.523 40.028 38.460 0.075 0.000 1.207 66 Y HN 0.617 nan 8.280 nan 0.000 0.463 67 Y N -0.694 119.688 120.300 0.138 0.000 2.581 67 Y HA 0.749 5.315 4.550 0.026 0.000 0.337 67 Y C -1.024 174.944 175.900 0.114 0.000 1.108 67 Y CA -1.132 57.011 58.100 0.072 0.000 1.033 67 Y CB 1.913 40.401 38.460 0.046 0.000 1.318 67 Y HN 0.514 nan 8.280 nan 0.000 0.459 68 T N 1.427 116.111 114.554 0.217 0.000 2.932 68 T HA 0.192 4.558 4.350 0.027 0.000 0.318 68 T C -1.641 173.068 174.700 0.015 0.000 1.265 68 T CA -0.711 61.461 62.100 0.119 0.000 1.036 68 T CB 1.594 70.452 68.868 -0.016 0.000 1.209 68 T HN 0.925 nan 8.240 nan 0.000 0.484 69 E N 3.582 123.658 120.200 -0.207 0.000 2.414 69 E HA 0.342 4.708 4.350 0.027 0.000 0.263 69 E C -0.953 175.553 176.600 -0.157 0.000 1.000 69 E CA 0.056 56.104 56.400 -0.587 0.000 0.914 69 E CB 0.255 29.620 29.700 -0.557 0.000 0.948 69 E HN 0.566 nan 8.360 nan 0.000 0.444 70 F N -0.069 119.615 119.950 -0.444 0.000 2.693 70 F HA 0.454 4.999 4.527 0.030 0.000 0.309 70 F C -1.364 174.264 175.800 -0.287 0.000 1.129 70 F CA -0.952 56.840 58.000 -0.348 0.000 0.948 70 F CB 1.614 40.290 39.000 -0.540 0.000 1.315 70 F HN 0.066 nan 8.300 nan 0.000 0.447 71 T N 3.871 118.150 114.554 -0.458 0.000 2.893 71 T HA 0.369 4.735 4.350 0.027 0.000 0.324 71 T C -2.734 171.679 174.700 -0.478 0.000 1.082 71 T CA -1.258 60.546 62.100 -0.493 0.000 0.983 71 T CB 0.993 69.738 68.868 -0.205 0.000 1.005 71 T HN 0.372 nan 8.240 nan 0.000 0.475 72 P HA 0.207 nan 4.420 nan 0.000 0.269 72 P C -0.095 177.220 177.300 0.024 0.000 1.209 72 P CA -0.087 62.870 63.100 -0.240 0.000 0.776 72 P CB 0.604 32.219 31.700 -0.143 0.000 0.876 73 T N -2.544 112.123 114.554 0.188 0.000 2.864 73 T HA 0.247 4.613 4.350 0.027 0.000 0.289 73 T C 1.030 175.825 174.700 0.159 0.000 1.082 73 T CA -0.703 61.477 62.100 0.133 0.000 1.009 73 T CB 1.729 70.659 68.868 0.105 0.000 1.234 73 T HN 0.411 nan 8.240 nan 0.000 0.526 74 E N 0.283 120.543 120.200 0.100 0.000 2.085 74 E HA -0.145 4.222 4.350 0.027 0.000 0.194 74 E C 1.587 178.240 176.600 0.088 0.000 0.994 74 E CA 1.227 57.677 56.400 0.083 0.000 0.801 74 E CB 0.026 29.756 29.700 0.050 0.000 0.743 74 E HN 0.592 nan 8.360 nan 0.000 0.453 75 K N -0.037 120.412 120.400 0.082 0.000 2.354 75 K HA 0.057 4.394 4.320 0.027 0.000 0.194 75 K C -0.210 176.427 176.600 0.062 0.000 1.045 75 K CA -0.165 56.158 56.287 0.061 0.000 1.026 75 K CB 0.530 33.052 32.500 0.037 0.000 0.866 75 K HN 0.066 nan 8.250 nan 0.000 0.530 76 D N 2.705 123.159 120.400 0.091 0.000 2.425 76 D HA 0.023 4.680 4.640 0.027 0.000 0.247 76 D C -0.395 175.928 176.300 0.038 0.000 1.147 76 D CA 0.670 54.680 54.000 0.017 0.000 0.879 76 D CB 0.905 41.731 40.800 0.043 0.000 1.179 76 D HN 0.078 nan 8.370 nan 0.000 0.456 77 E N 1.720 121.851 120.200 -0.115 0.000 2.156 77 E HA 0.310 4.676 4.350 0.027 0.000 0.279 77 E C -0.750 175.735 176.600 -0.191 0.000 0.965 77 E CA -0.572 55.823 56.400 -0.009 0.000 0.789 77 E CB 1.177 30.881 29.700 0.007 0.000 1.098 77 E HN 0.341 nan 8.360 nan 0.000 0.397 78 Y N 0.891 121.358 120.300 0.277 0.000 2.549 78 Y HA 0.751 5.317 4.550 0.026 0.000 0.339 78 Y C 0.209 176.214 175.900 0.175 0.000 1.053 78 Y CA -0.749 57.458 58.100 0.178 0.000 1.105 78 Y CB 2.127 40.633 38.460 0.076 0.000 1.258 78 Y HN 0.592 nan 8.280 nan 0.000 0.478 79 A N 0.182 123.143 122.820 0.235 0.000 2.586 79 A HA 0.637 4.974 4.320 0.027 0.000 0.290 79 A C -1.958 175.670 177.584 0.072 0.000 1.086 79 A CA -0.746 51.381 52.037 0.150 0.000 0.665 79 A CB 0.980 20.038 19.000 0.096 0.000 1.279 79 A HN 0.828 nan 8.150 nan 0.000 0.423 80 c N 0.477 119.105 118.600 0.047 0.000 2.455 80 c HA 0.881 5.468 4.570 0.027 0.000 0.320 80 c C -0.077 173.997 174.090 -0.026 0.000 1.226 80 c CA -0.439 55.885 56.329 -0.009 0.000 1.569 80 c CB 0.837 43.344 42.510 -0.005 0.000 2.200 80 c HN 0.941 nan 8.230 nan 0.000 0.491 81 R N 4.268 124.728 120.500 -0.067 0.000 2.480 81 R HA 0.788 5.144 4.340 0.027 0.000 0.306 81 R C -1.877 174.352 176.300 -0.117 0.000 0.958 81 R CA -0.335 55.723 56.100 -0.070 0.000 0.861 81 R CB 1.457 31.722 30.300 -0.058 0.000 1.171 81 R HN 0.638 nan 8.270 nan 0.000 0.445 82 V N 4.396 124.247 119.914 -0.105 0.000 2.531 82 V HA 0.409 4.546 4.120 0.027 0.000 0.301 82 V C -0.736 175.297 176.094 -0.101 0.000 1.034 82 V CA -0.963 61.252 62.300 -0.141 0.000 0.865 82 V CB 1.814 33.548 31.823 -0.149 0.000 0.995 82 V HN 0.739 nan 8.190 nan 0.000 0.424 83 N N 2.449 121.085 118.700 -0.107 0.000 2.272 83 N HA 0.568 5.324 4.740 0.027 0.000 0.305 83 N C -1.298 174.199 175.510 -0.022 0.000 1.103 83 N CA -0.411 52.604 53.050 -0.058 0.000 0.791 83 N CB 1.920 40.371 38.487 -0.060 0.000 1.356 83 N HN 0.924 nan 8.380 nan 0.000 0.486 84 H N 1.113 120.115 119.070 -0.115 0.000 3.014 84 H HA 0.173 4.737 4.556 0.014 0.000 0.337 84 H C 0.022 175.319 175.328 -0.050 0.000 1.320 84 H CA -0.494 55.489 56.048 -0.109 0.000 1.128 84 H CB 1.597 31.279 29.762 -0.134 0.000 1.862 84 H HN 0.256 nan 8.280 nan 0.000 0.536 85 V N 2.440 122.020 119.914 -0.558 0.000 2.469 85 V HA -0.221 3.915 4.120 0.027 0.000 0.251 85 V C 2.173 178.217 176.094 -0.084 0.000 1.064 85 V CA 3.119 65.251 62.300 -0.281 0.000 1.066 85 V CB -0.708 30.940 31.823 -0.291 0.000 0.667 85 V HN 0.917 nan 8.190 nan 0.000 0.461 86 T N -1.681 112.916 114.554 0.070 0.000 3.051 86 T HA 0.056 4.423 4.350 0.027 0.000 0.269 86 T C 0.638 175.404 174.700 0.110 0.000 1.127 86 T CA 0.504 62.707 62.100 0.172 0.000 1.107 86 T CB -0.503 68.554 68.868 0.315 0.000 0.898 86 T HN 0.393 nan 8.240 nan 0.000 0.517 87 L N 1.536 122.812 121.223 0.088 0.000 2.282 87 L HA 0.394 4.751 4.340 0.027 0.000 0.288 87 L C 1.359 178.240 176.870 0.019 0.000 1.033 87 L CA -0.715 54.154 54.840 0.048 0.000 0.807 87 L CB 1.645 43.730 42.059 0.042 0.000 1.209 87 L HN 0.021 nan 8.230 nan 0.000 0.423 88 S N 1.338 117.047 115.700 0.015 0.000 2.370 88 S HA -0.086 4.400 4.470 0.027 0.000 0.226 88 S C 0.602 175.201 174.600 -0.002 0.000 1.033 88 S CA 1.175 59.378 58.200 0.005 0.000 1.011 88 S CB -0.032 63.172 63.200 0.007 0.000 0.852 88 S HN 0.583 nan 8.310 nan 0.000 0.457 89 Q N -0.576 119.223 119.800 -0.001 0.000 2.501 89 Q HA 0.441 4.798 4.340 0.027 0.000 0.288 89 Q C -3.055 172.939 176.000 -0.010 0.000 1.051 89 Q CA -2.273 53.525 55.803 -0.008 0.000 0.788 89 Q CB 0.875 29.609 28.738 -0.006 0.000 1.469 89 Q HN -0.013 nan 8.270 nan 0.000 0.416 90 P HA 0.047 nan 4.420 nan 0.000 0.264 90 P C -0.690 176.598 177.300 -0.019 0.000 1.193 90 P CA 0.258 63.342 63.100 -0.027 0.000 0.763 90 P CB 0.489 32.169 31.700 -0.033 0.000 0.810 91 K N 3.874 124.261 120.400 -0.022 0.000 2.211 91 K HA 0.395 4.731 4.320 0.027 0.000 0.275 91 K C -0.631 175.961 176.600 -0.013 0.000 1.024 91 K CA -0.511 55.769 56.287 -0.012 0.000 0.887 91 K CB 0.312 32.807 32.500 -0.009 0.000 1.084 91 K HN 0.397 nan 8.250 nan 0.000 0.463 92 I N 4.583 125.153 120.570 -0.001 0.000 2.339 92 I HA 0.217 4.404 4.170 0.027 0.000 0.290 92 I C -0.668 175.465 176.117 0.027 0.000 0.994 92 I CA -1.076 60.229 61.300 0.008 0.000 1.191 92 I CB 1.819 39.825 38.000 0.009 0.000 1.343 92 I HN 0.225 nan 8.210 nan 0.000 0.458 93 V N 6.803 126.742 119.914 0.041 0.000 2.384 93 V HA 0.316 4.453 4.120 0.027 0.000 0.287 93 V C 0.133 176.288 176.094 0.102 0.000 1.020 93 V CA -0.927 61.414 62.300 0.069 0.000 0.850 93 V CB 1.554 33.425 31.823 0.080 0.000 0.987 93 V HN 0.641 nan 8.190 nan 0.000 0.436 94 K N 3.093 123.557 120.400 0.107 0.000 2.185 94 K HA 0.218 4.554 4.320 0.027 0.000 0.271 94 K C -0.610 176.123 176.600 0.221 0.000 1.013 94 K CA -0.461 55.914 56.287 0.147 0.000 0.943 94 K CB 1.210 33.770 32.500 0.100 0.000 0.998 94 K HN 0.677 nan 8.250 nan 0.000 0.468 95 W N 3.822 125.181 121.300 0.099 0.000 2.304 95 W HA 0.078 4.752 4.660 0.024 0.000 0.313 95 W C -0.632 175.963 176.519 0.126 0.000 1.323 95 W CA -0.044 57.371 57.345 0.117 0.000 1.223 95 W CB 0.435 29.975 29.460 0.133 0.000 1.237 95 W HN 0.429 nan 8.180 nan 0.000 0.535 96 D N 5.159 125.308 120.400 -0.417 0.000 2.593 96 D HA 0.254 4.911 4.640 0.027 0.000 0.251 96 D C 0.750 176.664 176.300 -0.644 0.000 1.140 96 D CA -0.535 53.166 54.000 -0.498 0.000 0.855 96 D CB 1.433 42.129 40.800 -0.172 0.000 1.267 96 D HN 0.613 nan 8.370 nan 0.000 0.532 97 R N 1.895 121.946 120.500 -0.749 0.000 2.235 97 R HA 0.039 4.395 4.340 0.027 0.000 0.213 97 R C 0.113 176.347 176.300 -0.111 0.000 1.059 97 R CA 0.578 56.421 56.100 -0.430 0.000 0.997 97 R CB 0.328 30.420 30.300 -0.347 0.000 0.884 97 R HN 0.320 nan 8.270 nan 0.000 0.462 98 D N -0.106 120.223 120.400 -0.119 0.000 2.336 98 D HA 0.142 4.798 4.640 0.027 0.000 0.228 98 D C 0.390 176.680 176.300 -0.017 0.000 1.120 98 D CA 0.564 54.538 54.000 -0.044 0.000 0.839 98 D CB 0.438 41.209 40.800 -0.049 0.000 0.932 98 D HN 0.089 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.600 119.600 0.000 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.320 55.300 0.034 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411