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 1jac_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 2 K N 0.383 120.830 120.400 0.078 0.000 2.227 2 K HA 0.628 4.948 4.320 0.000 0.000 0.280 2 K C 0.275 176.943 176.600 0.113 0.000 1.041 2 K CA -0.218 56.170 56.287 0.168 0.000 0.905 2 K CB 1.200 33.869 32.500 0.281 0.000 1.068 2 K HN 0.742 nan 8.250 nan 0.000 0.470 3 A N 4.318 127.206 122.820 0.113 0.000 2.354 3 A HA 0.491 4.811 4.320 0.000 0.000 0.269 3 A C -0.581 177.110 177.584 0.178 0.000 1.109 3 A CA -0.455 51.635 52.037 0.088 0.000 0.800 3 A CB -0.065 18.982 19.000 0.078 0.000 1.045 3 A HN 0.693 nan 8.150 nan 0.000 0.489 4 F N -0.035 119.885 119.950 -0.050 0.000 2.650 4 F HA 0.842 5.369 4.527 0.000 0.000 0.320 4 F C -1.074 174.739 175.800 0.023 0.000 1.091 4 F CA -1.286 56.674 58.000 -0.067 0.000 0.962 4 F CB 1.984 40.714 39.000 -0.449 0.000 1.363 4 F HN 0.410 nan 8.300 nan 0.000 0.482 5 D N 1.083 121.576 120.400 0.155 0.000 2.300 5 D HA 0.164 4.804 4.640 0.000 0.000 0.218 5 D C -0.633 175.870 176.300 0.338 0.000 1.326 5 D CA -0.226 53.851 54.000 0.128 0.000 0.942 5 D CB 0.988 41.859 40.800 0.118 0.000 1.495 5 D HN 0.583 nan 8.370 nan 0.000 0.545 6 D N 2.023 122.710 120.400 0.478 0.000 2.149 6 D HA 0.215 4.855 4.640 0.000 0.000 0.201 6 D C 1.390 177.841 176.300 0.252 0.000 0.972 6 D CA 1.822 56.113 54.000 0.486 0.000 0.835 6 D CB 0.147 41.353 40.800 0.676 0.000 0.966 6 D HN 0.762 nan 8.370 nan 0.000 0.476 7 G N -0.080 108.696 108.800 -0.040 0.000 2.428 7 G HA2 0.191 4.151 3.960 0.000 0.000 0.202 7 G HA3 0.191 4.151 3.960 0.000 0.000 0.202 7 G C -1.018 173.349 174.900 -0.888 0.000 1.247 7 G CA -0.210 44.592 45.100 -0.498 0.000 1.020 7 G HN 0.511 nan 8.290 nan 0.000 0.529 8 A N -0.730 121.579 122.820 -0.852 0.000 2.330 8 A HA 0.952 5.272 4.320 0.000 0.000 0.327 8 A C -0.682 176.421 177.584 -0.802 0.000 1.155 8 A CA -0.263 51.400 52.037 -0.623 0.000 0.803 8 A CB 0.917 19.694 19.000 -0.372 0.000 1.208 8 A HN 1.257 nan 8.150 nan 0.000 0.477 9 F N -0.269 119.474 119.950 -0.344 0.000 2.900 9 F HA 0.505 5.032 4.527 0.000 0.000 0.375 9 F C 1.659 177.395 175.800 -0.107 0.000 1.258 9 F CA -0.121 57.714 58.000 -0.276 0.000 1.094 9 F CB 0.890 39.663 39.000 -0.377 0.000 1.505 9 F HN 0.470 nan 8.300 nan 0.000 0.510 10 T N -0.814 113.836 114.554 0.160 0.000 3.009 10 T HA 0.452 4.802 4.350 0.000 0.000 0.258 10 T C 0.499 175.315 174.700 0.194 0.000 1.063 10 T CA 0.842 63.021 62.100 0.131 0.000 1.139 10 T CB 0.051 68.990 68.868 0.119 0.000 0.890 10 T HN 0.790 nan 8.240 nan 0.000 0.471 11 G N 0.119 109.046 108.800 0.212 0.000 2.489 11 G HA2 0.592 4.552 3.960 0.000 0.000 0.305 11 G HA3 0.592 4.552 3.960 0.000 0.000 0.305 11 G C -2.108 172.910 174.900 0.196 0.000 1.311 11 G CA -0.972 44.287 45.100 0.264 0.000 0.813 11 G HN 0.218 nan 8.290 nan 0.000 0.480 12 I N 0.417 121.105 120.570 0.197 0.000 2.436 12 I HA 0.428 4.598 4.170 0.000 0.000 0.289 12 I C 0.912 177.034 176.117 0.008 0.000 1.010 12 I CA -0.762 60.580 61.300 0.070 0.000 1.098 12 I CB 2.544 40.621 38.000 0.128 0.000 1.266 12 I HN 0.572 nan 8.210 nan 0.000 0.434 13 R N 2.633 123.042 120.500 -0.150 0.000 2.167 13 R HA 0.253 4.594 4.340 0.000 0.000 0.201 13 R C 0.237 176.463 176.300 -0.124 0.000 1.024 13 R CA 0.387 56.419 56.100 -0.114 0.000 1.053 13 R CB 0.725 30.907 30.300 -0.196 0.000 0.987 13 R HN 0.604 nan 8.270 nan 0.000 0.493 14 E N 0.217 120.282 120.200 -0.224 0.000 2.392 14 E HA 0.398 4.748 4.350 0.000 0.000 0.279 14 E C -1.615 174.754 176.600 -0.385 0.000 0.964 14 E CA -0.520 55.716 56.400 -0.273 0.000 0.777 14 E CB 1.979 31.539 29.700 -0.233 0.000 1.249 14 E HN -0.053 nan 8.360 nan 0.000 0.449 15 I N 2.878 123.182 120.570 -0.443 0.000 2.499 15 I HA 0.357 4.527 4.170 0.000 0.000 0.288 15 I C -0.920 174.891 176.117 -0.511 0.000 1.048 15 I CA -0.865 60.092 61.300 -0.570 0.000 1.062 15 I CB 1.914 39.503 38.000 -0.685 0.000 1.238 15 I HN 0.321 nan 8.210 nan 0.000 0.426 16 N N 7.564 125.936 118.700 -0.548 0.000 2.569 16 N HA 0.456 5.196 4.740 0.000 0.000 0.254 16 N C -1.008 174.234 175.510 -0.446 0.000 1.004 16 N CA -0.453 52.344 53.050 -0.421 0.000 0.904 16 N CB 2.111 40.391 38.487 -0.345 0.000 1.165 16 N HN 0.368 nan 8.380 nan 0.000 0.513 17 L N -0.810 120.213 121.223 -0.333 0.000 2.299 17 L HA 0.839 5.179 4.340 0.000 0.000 0.268 17 L C 0.267 177.064 176.870 -0.122 0.000 1.012 17 L CA -0.864 53.862 54.840 -0.191 0.000 0.816 17 L CB 1.181 43.231 42.059 -0.015 0.000 1.355 17 L HN 0.142 nan 8.230 nan 0.000 0.457 18 S N -1.207 114.454 115.700 -0.066 0.000 2.564 18 S HA 0.862 5.333 4.470 0.000 0.000 0.274 18 S C -1.558 173.081 174.600 0.064 0.000 1.124 18 S CA -0.375 57.806 58.200 -0.032 0.000 0.869 18 S CB 1.069 64.145 63.200 -0.206 0.000 1.105 18 S HN 0.941 nan 8.310 nan 0.000 0.472 19 Y N 1.158 121.459 120.300 0.002 0.000 2.728 19 Y HA 0.732 5.282 4.550 0.000 0.000 0.330 19 Y C -1.165 174.988 175.900 0.421 0.000 1.234 19 Y CA -1.319 56.879 58.100 0.164 0.000 1.070 19 Y CB 0.855 39.411 38.460 0.160 0.000 1.300 19 Y HN 0.562 nan 8.280 nan 0.000 0.467 20 N N 0.733 119.648 118.700 0.359 0.000 2.397 20 N HA 0.228 4.968 4.740 0.000 0.000 0.291 20 N C -0.569 175.059 175.510 0.197 0.000 1.065 20 N CA -0.549 52.603 53.050 0.170 0.000 0.884 20 N CB 2.290 40.929 38.487 0.253 0.000 1.551 20 N HN 0.872 nan 8.380 nan 0.000 0.487 21 K N 1.332 121.805 120.400 0.122 0.000 2.442 21 K HA -0.059 4.261 4.320 0.000 0.000 0.198 21 K C 0.502 177.152 176.600 0.084 0.000 1.044 21 K CA 1.063 57.446 56.287 0.161 0.000 0.948 21 K CB 0.512 33.092 32.500 0.133 0.000 0.762 21 K HN 0.604 nan 8.250 nan 0.000 0.472 22 E N -0.532 119.697 120.200 0.048 0.000 2.413 22 E HA -0.035 4.315 4.350 0.000 0.000 0.203 22 E C 1.492 178.069 176.600 -0.038 0.000 0.957 22 E CA 0.744 57.146 56.400 0.005 0.000 0.950 22 E CB 0.696 30.395 29.700 -0.002 0.000 0.957 22 E HN 0.337 nan 8.360 nan 0.000 0.497 23 T N -1.151 113.379 114.554 -0.040 0.000 3.507 23 T HA 0.650 5.000 4.350 0.000 0.000 0.197 23 T C 0.672 175.244 174.700 -0.214 0.000 0.847 23 T CA 0.234 62.205 62.100 -0.215 0.000 1.531 23 T CB 0.363 69.078 68.868 -0.254 0.000 1.834 23 T HN 0.079 nan 8.240 nan 0.000 0.433 24 A N -0.271 122.482 122.820 -0.113 0.000 2.483 24 A HA 0.648 4.968 4.320 0.000 0.000 0.306 24 A C -1.666 176.071 177.584 0.255 0.000 1.137 24 A CA -0.961 51.091 52.037 0.025 0.000 0.626 24 A CB -0.137 18.791 19.000 -0.120 0.000 1.352 24 A HN 0.500 nan 8.150 nan 0.000 0.508 25 I N 1.091 121.783 120.570 0.203 0.000 2.634 25 I HA 0.431 4.601 4.170 0.000 0.000 0.284 25 I C 1.292 177.432 176.117 0.038 0.000 1.124 25 I CA 1.674 63.057 61.300 0.138 0.000 1.417 25 I CB 1.331 39.379 38.000 0.080 0.000 1.396 25 I HN 0.848 nan 8.210 nan 0.000 0.571 26 G N 4.079 112.642 108.800 -0.395 0.000 2.583 26 G HA2 0.114 4.074 3.960 0.000 0.000 0.214 26 G HA3 0.114 4.074 3.960 0.000 0.000 0.214 26 G C -0.132 174.507 174.900 -0.435 0.000 2.072 26 G CA -0.250 44.389 45.100 -0.768 0.000 0.745 26 G HN 0.523 nan 8.290 nan 0.000 0.762 27 D N 0.174 120.279 120.400 -0.492 0.000 2.419 27 D HA 0.305 4.945 4.640 0.000 0.000 0.236 27 D C -1.349 174.918 176.300 -0.055 0.000 1.165 27 D CA 0.819 54.694 54.000 -0.209 0.000 0.882 27 D CB 1.651 42.337 40.800 -0.190 0.000 1.201 27 D HN 0.001 nan 8.370 nan 0.000 0.443 28 F N 1.283 121.097 119.950 -0.226 0.000 2.630 28 F HA 0.182 4.709 4.527 0.000 0.000 0.325 28 F C -0.977 174.682 175.800 -0.236 0.000 1.184 28 F CA -0.473 57.391 58.000 -0.226 0.000 1.011 28 F CB 1.539 40.414 39.000 -0.209 0.000 1.268 28 F HN 0.099 nan 8.300 nan 0.000 0.480 29 Q N 4.470 123.745 119.800 -0.875 0.000 2.482 29 Q HA 0.735 5.075 4.340 0.000 0.000 0.286 29 Q C -2.145 173.362 176.000 -0.822 0.000 1.007 29 Q CA -0.734 54.670 55.803 -0.665 0.000 0.801 29 Q CB 2.933 31.393 28.738 -0.463 0.000 1.455 29 Q HN 0.746 nan 8.270 nan 0.000 0.398 30 V N 1.848 121.405 119.914 -0.596 0.000 2.891 30 V HA 0.641 4.761 4.120 0.000 0.000 0.304 30 V C -1.603 174.122 176.094 -0.615 0.000 1.171 30 V CA -0.508 61.390 62.300 -0.671 0.000 0.943 30 V CB 1.944 33.309 31.823 -0.762 0.000 1.037 30 V HN 0.568 nan 8.190 nan 0.000 0.427 31 V N 7.192 126.791 119.914 -0.525 0.000 2.370 31 V HA 0.693 4.813 4.120 0.000 0.000 0.279 31 V C -0.966 174.890 176.094 -0.397 0.000 1.029 31 V CA -0.061 62.025 62.300 -0.358 0.000 0.870 31 V CB 0.949 32.625 31.823 -0.245 0.000 0.984 31 V HN 0.842 nan 8.190 nan 0.000 0.451 32 Y N 3.225 123.384 120.300 -0.236 0.000 2.496 32 Y HA 0.602 5.153 4.550 0.000 0.000 0.325 32 Y C 0.390 176.154 175.900 -0.225 0.000 1.271 32 Y CA -0.410 57.534 58.100 -0.261 0.000 1.368 32 Y CB 0.824 38.959 38.460 -0.542 0.000 1.415 32 Y HN 0.791 nan 8.280 nan 0.000 0.527 33 D N 0.606 120.970 120.400 -0.061 0.000 2.193 33 D HA 0.364 5.004 4.640 0.000 0.000 0.244 33 D C -1.714 174.601 176.300 0.026 0.000 1.064 33 D CA -0.392 53.462 54.000 -0.242 0.000 0.845 33 D CB 1.082 41.453 40.800 -0.715 0.000 1.148 33 D HN 0.350 nan 8.370 nan 0.000 0.464 34 L N 4.090 125.351 121.223 0.063 0.000 2.417 34 L HA 0.446 4.786 4.340 0.000 0.000 0.259 34 L C -0.695 176.216 176.870 0.067 0.000 1.023 34 L CA -0.270 54.633 54.840 0.105 0.000 0.901 34 L CB -0.267 41.878 42.059 0.143 0.000 1.227 34 L HN 0.661 nan 8.230 nan 0.000 0.454 35 N N 3.815 122.553 118.700 0.063 0.000 2.714 35 N HA -0.185 4.555 4.740 0.000 0.000 0.253 35 N C 0.977 176.539 175.510 0.087 0.000 1.024 35 N CA 0.854 53.946 53.050 0.069 0.000 0.726 35 N CB -0.978 37.534 38.487 0.042 0.000 0.908 35 N HN 1.135 nan 8.380 nan 0.000 0.542 36 G N -1.935 106.935 108.800 0.117 0.000 2.179 36 G HA2 -0.327 3.634 3.960 0.000 0.000 0.260 36 G HA3 -0.327 3.634 3.960 0.000 0.000 0.260 36 G C -0.056 174.895 174.900 0.086 0.000 0.977 36 G CA 0.469 45.655 45.100 0.144 0.000 0.641 36 G HN 0.583 nan 8.290 nan 0.000 0.533 37 S N 1.428 117.158 115.700 0.051 0.000 2.502 37 S HA 0.659 5.129 4.470 0.000 0.000 0.304 37 S C -2.494 172.124 174.600 0.030 0.000 1.097 37 S CA -1.167 57.061 58.200 0.045 0.000 1.045 37 S CB 2.845 66.086 63.200 0.069 0.000 1.019 37 S HN 0.127 nan 8.310 nan 0.000 0.481 38 P HA 0.144 nan 4.420 nan 0.000 0.268 38 P C -1.265 176.078 177.300 0.071 0.000 1.208 38 P CA 0.026 63.114 63.100 -0.021 0.000 0.777 38 P CB 0.202 31.873 31.700 -0.049 0.000 0.875 39 Y N 1.797 122.055 120.300 -0.070 0.000 2.301 39 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 39 Y C -0.770 175.086 175.900 -0.073 0.000 1.103 39 Y CA -1.065 57.012 58.100 -0.039 0.000 1.182 39 Y CB 1.062 39.527 38.460 0.009 0.000 1.139 39 Y HN 0.164 nan 8.280 nan 0.000 0.443 40 V N 4.106 123.785 119.914 -0.392 0.000 2.397 40 V HA 0.668 4.788 4.120 0.000 0.000 0.262 40 V C 0.846 176.795 176.094 -0.243 0.000 1.047 40 V CA 0.221 62.353 62.300 -0.279 0.000 1.003 40 V CB 0.033 31.706 31.823 -0.251 0.000 1.037 40 V HN 0.919 nan 8.190 nan 0.000 0.480 41 G N 3.661 112.429 108.800 -0.052 0.000 2.699 41 G HA2 0.299 4.259 3.960 0.000 0.000 0.246 41 G HA3 0.299 4.259 3.960 0.000 0.000 0.246 41 G C -0.096 174.744 174.900 -0.100 0.000 1.219 41 G CA -0.274 44.872 45.100 0.076 0.000 0.866 41 G HN 1.020 nan 8.290 nan 0.000 0.572 42 Q N -0.421 119.324 119.800 -0.092 0.000 2.421 42 Q HA 0.108 4.448 4.340 0.000 0.000 0.255 42 Q C 0.148 175.797 176.000 -0.584 0.000 1.013 42 Q CA -0.255 55.395 55.803 -0.255 0.000 0.895 42 Q CB 0.565 29.221 28.738 -0.136 0.000 1.271 42 Q HN 0.528 nan 8.270 nan 0.000 0.460 43 N N 2.018 120.444 118.700 -0.456 0.000 2.408 43 N HA 0.078 4.818 4.740 0.000 0.000 0.257 43 N C -1.430 173.799 175.510 -0.469 0.000 1.064 43 N CA -0.091 52.689 53.050 -0.450 0.000 0.952 43 N CB 0.375 38.709 38.487 -0.255 0.000 1.093 43 N HN 0.484 nan 8.380 nan 0.000 0.490 44 H N 2.887 121.821 119.070 -0.227 0.000 2.724 44 H HA 0.231 4.787 4.556 0.000 0.000 0.278 44 H C -0.089 175.138 175.328 -0.169 0.000 1.159 44 H CA -0.322 55.572 56.048 -0.257 0.000 1.254 44 H CB 0.378 29.776 29.762 -0.608 0.000 1.412 44 H HN 0.317 nan 8.280 nan 0.000 0.488 45 K N 0.949 121.348 120.400 -0.001 0.000 2.118 45 K HA 0.227 4.547 4.320 0.000 0.000 0.264 45 K C 0.739 177.358 176.600 0.032 0.000 1.000 45 K CA -0.510 55.778 56.287 0.002 0.000 0.929 45 K CB 1.169 33.681 32.500 0.019 0.000 1.021 45 K HN 0.348 nan 8.250 nan 0.000 0.463 46 S N 0.763 116.468 115.700 0.008 0.000 2.603 46 S HA 0.139 4.609 4.470 0.000 0.000 0.268 46 S C 0.636 175.337 174.600 0.168 0.000 1.317 46 S CA -0.551 57.648 58.200 -0.001 0.000 1.012 46 S CB 0.227 63.478 63.200 0.086 0.000 0.926 46 S HN 0.460 nan 8.310 nan 0.000 0.539 47 F N 1.786 121.705 119.950 -0.052 0.000 2.325 47 F HA 0.196 4.723 4.527 0.000 0.000 0.299 47 F C 1.110 176.788 175.800 -0.203 0.000 1.090 47 F CA -0.015 57.940 58.000 -0.074 0.000 1.392 47 F CB -0.981 38.051 39.000 0.052 0.000 1.053 47 F HN 0.555 nan 8.300 nan 0.000 0.521 48 I N -2.855 117.633 120.570 -0.137 0.000 3.449 48 I HA 0.684 4.854 4.170 0.000 0.000 0.294 48 I C 0.285 176.353 176.117 -0.082 0.000 1.163 48 I CA -0.680 60.462 61.300 -0.263 0.000 1.010 48 I CB 1.727 39.357 38.000 -0.616 0.000 1.307 48 I HN -0.106 nan 8.210 nan 0.000 0.518 49 T N -2.934 111.512 114.554 -0.180 0.000 2.645 49 T HA 0.697 5.047 4.350 0.000 0.000 0.273 49 T C 0.531 175.011 174.700 -0.367 0.000 0.960 49 T CA -0.431 61.591 62.100 -0.130 0.000 1.051 49 T CB 0.828 69.657 68.868 -0.064 0.000 1.366 49 T HN 1.922 nan 8.240 nan 0.000 0.536 50 G N 0.115 108.776 108.800 -0.231 0.000 2.164 50 G HA2 -0.088 3.872 3.960 0.000 0.000 0.212 50 G HA3 -0.088 3.872 3.960 0.000 0.000 0.212 50 G C -0.388 174.322 174.900 -0.315 0.000 1.031 50 G CA -0.346 44.595 45.100 -0.264 0.000 0.730 50 G HN 0.603 nan 8.290 nan 0.000 0.501 51 F N 0.169 120.082 119.950 -0.062 0.000 2.457 51 F HA 0.744 5.271 4.527 0.000 0.000 0.330 51 F C 0.980 176.691 175.800 -0.149 0.000 1.069 51 F CA -0.492 57.452 58.000 -0.093 0.000 1.009 51 F CB 1.649 40.625 39.000 -0.040 0.000 1.276 51 F HN -0.040 nan 8.300 nan 0.000 0.492 52 T N 3.099 117.627 114.554 -0.043 0.000 2.770 52 T HA 0.419 4.769 4.350 0.000 0.000 0.283 52 T C -2.675 171.988 174.700 -0.062 0.000 0.988 52 T CA -1.431 60.573 62.100 -0.159 0.000 0.957 52 T CB 1.486 70.105 68.868 -0.416 0.000 0.930 52 T HN 0.108 nan 8.240 nan 0.000 0.443 53 P HA 0.537 nan 4.420 nan 0.000 0.281 53 P C -1.153 176.151 177.300 0.006 0.000 1.249 53 P CA -0.578 62.519 63.100 -0.005 0.000 0.810 53 P CB 0.832 32.513 31.700 -0.032 0.000 1.008 54 V N 1.843 121.710 119.914 -0.078 0.000 2.808 54 V HA 0.411 4.531 4.120 0.000 0.000 0.308 54 V C -0.351 175.627 176.094 -0.194 0.000 1.099 54 V CA -0.643 61.562 62.300 -0.158 0.000 0.920 54 V CB 2.191 33.738 31.823 -0.459 0.000 1.014 54 V HN 0.450 nan 8.190 nan 0.000 0.425 55 K N 4.622 124.937 120.400 -0.143 0.000 2.323 55 K HA 0.680 5.000 4.320 0.000 0.000 0.259 55 K C -1.398 175.103 176.600 -0.166 0.000 0.947 55 K CA -0.606 55.581 56.287 -0.166 0.000 0.819 55 K CB 1.428 33.855 32.500 -0.120 0.000 1.109 55 K HN 0.698 nan 8.250 nan 0.000 0.429 56 I N 3.653 124.058 120.570 -0.275 0.000 2.460 56 I HA 0.122 4.292 4.170 0.000 0.000 0.277 56 I C -0.582 175.304 176.117 -0.385 0.000 1.057 56 I CA -0.496 60.557 61.300 -0.412 0.000 1.179 56 I CB 1.645 39.282 38.000 -0.605 0.000 1.329 56 I HN 0.444 nan 8.210 nan 0.000 0.478 57 S N 6.442 122.000 115.700 -0.236 0.000 2.430 57 S HA 0.487 4.957 4.470 0.000 0.000 0.289 57 S C -0.117 174.423 174.600 -0.099 0.000 1.143 57 S CA -0.600 57.513 58.200 -0.144 0.000 1.067 57 S CB 0.878 64.041 63.200 -0.062 0.000 0.964 57 S HN 0.227 nan 8.310 nan 0.000 0.485 58 L N 2.580 123.756 121.223 -0.078 0.000 2.399 58 L HA 0.406 4.746 4.340 0.000 0.000 0.265 58 L C 0.363 177.287 176.870 0.090 0.000 1.089 58 L CA -0.478 54.374 54.840 0.021 0.000 0.802 58 L CB 0.466 42.552 42.059 0.045 0.000 1.180 58 L HN 0.469 nan 8.230 nan 0.000 0.454 59 D N 1.797 122.260 120.400 0.105 0.000 2.551 59 D HA 0.047 4.687 4.640 0.000 0.000 0.223 59 D C 1.133 177.506 176.300 0.122 0.000 1.144 59 D CA -0.104 53.955 54.000 0.098 0.000 1.025 59 D CB -0.273 40.566 40.800 0.064 0.000 1.085 59 D HN 0.332 nan 8.370 nan 0.000 0.506 60 F N 3.688 123.664 119.950 0.043 0.000 2.381 60 F HA -0.365 4.162 4.527 0.000 0.000 0.286 60 F C -0.950 174.907 175.800 0.094 0.000 1.184 60 F CA 2.074 60.110 58.000 0.061 0.000 1.382 60 F CB -1.812 37.216 39.000 0.047 0.000 0.863 60 F HN 0.255 nan 8.300 nan 0.000 0.550 61 P HA -0.115 nan 4.420 nan 0.000 0.215 61 P C 2.065 179.205 177.300 -0.267 0.000 1.157 61 P CA 2.789 65.371 63.100 -0.863 0.000 0.863 61 P CB -0.401 30.956 31.700 -0.570 0.000 0.787 62 S N -0.963 114.669 115.700 -0.114 0.000 2.371 62 S HA -0.120 4.351 4.470 0.000 0.000 0.224 62 S C 1.034 175.676 174.600 0.070 0.000 1.029 62 S CA 0.446 58.651 58.200 0.009 0.000 0.978 62 S CB -0.974 62.226 63.200 -0.000 0.000 0.833 62 S HN 0.184 nan 8.310 nan 0.000 0.466 63 E N 0.652 120.883 120.200 0.052 0.000 2.146 63 E HA 0.445 4.795 4.350 0.000 0.000 0.282 63 E C -1.381 175.297 176.600 0.130 0.000 0.989 63 E CA -0.983 55.430 56.400 0.022 0.000 0.799 63 E CB 0.670 30.404 29.700 0.056 0.000 1.088 63 E HN 0.608 nan 8.360 nan 0.000 0.397 64 Y N 1.834 122.192 120.300 0.098 0.000 2.553 64 Y HA 0.516 5.066 4.550 0.000 0.000 0.347 64 Y C -0.738 175.251 175.900 0.149 0.000 1.019 64 Y CA -1.439 56.736 58.100 0.125 0.000 1.032 64 Y CB 0.533 39.056 38.460 0.105 0.000 1.284 64 Y HN 0.272 nan 8.280 nan 0.000 0.466 65 I N 3.487 124.257 120.570 0.333 0.000 2.496 65 I HA 0.117 4.287 4.170 0.000 0.000 0.285 65 I C 0.607 176.927 176.117 0.337 0.000 1.080 65 I CA 0.277 61.759 61.300 0.303 0.000 1.404 65 I CB 1.009 39.227 38.000 0.365 0.000 1.403 65 I HN 0.853 nan 8.210 nan 0.000 0.539 66 M N 3.956 123.701 119.600 0.242 0.000 2.379 66 M HA 0.250 4.730 4.480 0.000 0.000 0.265 66 M C 0.267 176.675 176.300 0.181 0.000 1.095 66 M CA 0.421 55.855 55.300 0.223 0.000 1.075 66 M CB 0.636 33.323 32.600 0.145 0.000 1.443 66 M HN 0.574 nan 8.290 nan 0.000 0.519 67 E N 0.573 120.885 120.200 0.185 0.000 2.354 67 E HA 0.432 4.782 4.350 0.000 0.000 0.283 67 E C -1.838 174.853 176.600 0.151 0.000 0.938 67 E CA -0.483 56.003 56.400 0.143 0.000 0.777 67 E CB 2.669 32.415 29.700 0.077 0.000 1.222 67 E HN -0.114 nan 8.360 nan 0.000 0.423 68 V N 2.539 122.532 119.914 0.132 0.000 2.495 68 V HA 0.590 4.710 4.120 0.000 0.000 0.298 68 V C -0.252 175.798 176.094 -0.074 0.000 1.031 68 V CA -0.476 61.858 62.300 0.056 0.000 0.871 68 V CB 1.753 33.737 31.823 0.268 0.000 0.988 68 V HN 0.651 nan 8.190 nan 0.000 0.432 69 S N 1.548 117.064 115.700 -0.306 0.000 2.634 69 S HA 1.003 5.473 4.470 0.000 0.000 0.296 69 S C 0.049 174.138 174.600 -0.852 0.000 1.104 69 S CA 0.079 57.931 58.200 -0.580 0.000 0.920 69 S CB 2.138 65.099 63.200 -0.399 0.000 1.111 69 S HN 1.310 nan 8.310 nan 0.000 0.493 70 G N 0.246 108.284 108.800 -1.269 0.000 2.321 70 G HA2 0.505 4.466 3.960 0.000 0.000 0.296 70 G HA3 0.505 4.466 3.960 0.000 0.000 0.296 70 G C -2.636 171.799 174.900 -0.775 0.000 1.287 70 G CA -0.496 44.082 45.100 -0.870 0.000 0.846 70 G HN 0.485 nan 8.290 nan 0.000 0.508 71 Y N -0.100 120.188 120.300 -0.020 0.000 2.492 71 Y HA 0.641 5.191 4.550 0.000 0.000 0.346 71 Y C 0.324 176.384 175.900 0.266 0.000 0.997 71 Y CA -0.346 57.829 58.100 0.126 0.000 1.025 71 Y CB 2.812 41.294 38.460 0.036 0.000 1.263 71 Y HN 0.725 nan 8.280 nan 0.000 0.454 72 T N -0.296 114.518 114.554 0.432 0.000 2.797 72 T HA 0.911 5.261 4.350 0.000 0.000 0.279 72 T C -0.020 174.813 174.700 0.223 0.000 0.991 72 T CA -0.586 61.693 62.100 0.298 0.000 0.979 72 T CB 1.646 70.656 68.868 0.237 0.000 0.943 72 T HN 0.923 nan 8.240 nan 0.000 0.444 73 G N 1.387 110.281 108.800 0.155 0.000 2.788 73 G HA2 0.521 4.481 3.960 0.000 0.000 0.293 73 G HA3 0.521 4.481 3.960 0.000 0.000 0.293 73 G C -1.614 173.328 174.900 0.070 0.000 1.392 73 G CA -0.872 44.285 45.100 0.095 0.000 0.810 73 G HN 0.785 nan 8.290 nan 0.000 0.508 74 N N -0.277 118.444 118.700 0.036 0.000 2.407 74 N HA 0.476 5.216 4.740 0.000 0.000 0.277 74 N C -1.439 174.066 175.510 -0.007 0.000 0.995 74 N CA -0.281 52.790 53.050 0.034 0.000 0.903 74 N CB 1.851 40.354 38.487 0.027 0.000 1.218 74 N HN 0.575 nan 8.380 nan 0.000 0.487 75 V N 2.876 122.787 119.914 -0.006 0.000 2.524 75 V HA 0.412 4.533 4.120 0.000 0.000 0.297 75 V C 0.355 176.503 176.094 0.091 0.000 1.035 75 V CA -0.081 62.164 62.300 -0.092 0.000 0.867 75 V CB 1.032 32.605 31.823 -0.416 0.000 1.004 75 V HN 0.857 nan 8.190 nan 0.000 0.426 76 S N 4.301 120.070 115.700 0.114 0.000 3.586 76 S HA -0.119 4.351 4.470 0.000 0.000 0.309 76 S C 1.579 176.225 174.600 0.077 0.000 1.195 76 S CA 1.988 60.316 58.200 0.215 0.000 0.895 76 S CB -1.361 62.133 63.200 0.490 0.000 0.983 76 S HN 2.992 nan 8.310 nan 0.000 0.563 77 G N -0.919 107.868 108.800 -0.022 0.000 2.420 77 G HA2 -0.315 3.646 3.960 0.000 0.000 0.221 77 G HA3 -0.315 3.646 3.960 0.000 0.000 0.221 77 G C -0.077 174.708 174.900 -0.192 0.000 1.117 77 G CA 0.127 45.114 45.100 -0.188 0.000 0.657 77 G HN 0.951 nan 8.290 nan 0.000 0.512 78 Y N 1.098 121.464 120.300 0.110 0.000 2.425 78 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 78 Y C 0.978 176.945 175.900 0.112 0.000 1.157 78 Y CA 0.171 58.346 58.100 0.125 0.000 1.372 78 Y CB 1.305 39.880 38.460 0.192 0.000 1.253 78 Y HN 0.332 nan 8.280 nan 0.000 0.536 79 V N 6.480 126.537 119.914 0.239 0.000 2.432 79 V HA 0.631 4.751 4.120 0.000 0.000 0.271 79 V C -0.346 175.878 176.094 0.217 0.000 1.046 79 V CA -0.261 62.145 62.300 0.177 0.000 0.945 79 V CB 0.122 32.023 31.823 0.131 0.000 0.992 79 V HN 0.693 nan 8.190 nan 0.000 0.471 80 V N 4.670 124.699 119.914 0.193 0.000 3.156 80 V HA 0.691 4.811 4.120 0.000 0.000 0.311 80 V C -0.410 175.793 176.094 0.182 0.000 1.208 80 V CA -0.802 61.620 62.300 0.203 0.000 1.063 80 V CB 1.864 33.831 31.823 0.240 0.000 1.098 80 V HN 0.552 nan 8.190 nan 0.000 0.452 81 V N 2.262 122.287 119.914 0.184 0.000 2.339 81 V HA 0.392 4.512 4.120 0.000 0.000 0.261 81 V C 1.444 177.641 176.094 0.171 0.000 1.058 81 V CA -0.117 62.309 62.300 0.209 0.000 0.897 81 V CB -0.020 31.907 31.823 0.174 0.000 1.052 81 V HN 0.872 nan 8.190 nan 0.000 0.480 82 R N 1.937 122.544 120.500 0.179 0.000 2.090 82 R HA 0.054 4.394 4.340 0.000 0.000 0.228 82 R C 0.989 177.376 176.300 0.144 0.000 1.110 82 R CA 0.760 56.932 56.100 0.121 0.000 0.973 82 R CB 0.195 30.540 30.300 0.075 0.000 0.869 82 R HN 0.583 nan 8.270 nan 0.000 0.440 83 S N -0.426 115.393 115.700 0.197 0.000 2.599 83 S HA 0.619 5.089 4.470 0.000 0.000 0.287 83 S C -1.830 172.818 174.600 0.080 0.000 1.105 83 S CA -0.751 57.541 58.200 0.153 0.000 0.899 83 S CB 1.412 64.746 63.200 0.225 0.000 1.100 83 S HN -0.010 nan 8.310 nan 0.000 0.482 84 L N 2.323 123.545 121.223 -0.001 0.000 2.565 84 L HA 0.672 5.012 4.340 0.000 0.000 0.261 84 L C -0.782 175.969 176.870 -0.198 0.000 0.932 84 L CA 0.129 54.892 54.840 -0.130 0.000 0.878 84 L CB 2.034 44.058 42.059 -0.059 0.000 1.333 84 L HN 0.890 nan 8.230 nan 0.000 0.409 85 T N 1.233 115.565 114.554 -0.370 0.000 2.916 85 T HA 0.732 5.082 4.350 0.000 0.000 0.298 85 T C -1.227 173.280 174.700 -0.323 0.000 1.031 85 T CA -0.315 61.621 62.100 -0.273 0.000 0.993 85 T CB 0.689 69.423 68.868 -0.223 0.000 1.045 85 T HN 0.150 nan 8.240 nan 0.000 0.454 86 F N 2.777 122.808 119.950 0.136 0.000 2.426 86 F HA 0.660 5.187 4.527 0.000 0.000 0.348 86 F C 0.277 176.204 175.800 0.212 0.000 1.124 86 F CA -0.941 57.184 58.000 0.208 0.000 1.008 86 F CB 2.088 41.243 39.000 0.258 0.000 1.139 86 F HN 0.449 nan 8.300 nan 0.000 0.452 87 K N 2.894 123.477 120.400 0.306 0.000 2.339 87 K HA 0.431 4.751 4.320 0.000 0.000 0.264 87 K C -0.254 176.465 176.600 0.199 0.000 0.986 87 K CA -0.387 56.015 56.287 0.192 0.000 0.866 87 K CB 0.759 33.310 32.500 0.085 0.000 1.103 87 K HN 0.720 nan 8.250 nan 0.000 0.441 88 T N 0.329 114.993 114.554 0.183 0.000 2.922 88 T HA 0.276 4.626 4.350 0.000 0.000 0.281 88 T C 1.097 175.772 174.700 -0.042 0.000 1.005 88 T CA -0.498 61.658 62.100 0.092 0.000 0.982 88 T CB 0.682 69.646 68.868 0.160 0.000 1.158 88 T HN 0.540 nan 8.240 nan 0.000 0.566 89 N N 0.288 118.861 118.700 -0.213 0.000 2.453 89 N HA -0.073 4.667 4.740 0.000 0.000 0.183 89 N C 1.148 176.588 175.510 -0.117 0.000 1.041 89 N CA 0.823 53.738 53.050 -0.225 0.000 0.900 89 N CB -0.196 38.023 38.487 -0.446 0.000 0.961 89 N HN 0.668 nan 8.380 nan 0.000 0.443 90 K N -0.651 119.704 120.400 -0.075 0.000 2.329 90 K HA 0.193 4.513 4.320 0.000 0.000 0.198 90 K C 0.581 177.145 176.600 -0.060 0.000 1.085 90 K CA 0.226 56.485 56.287 -0.047 0.000 0.961 90 K CB 0.878 33.369 32.500 -0.014 0.000 0.971 90 K HN 0.086 nan 8.250 nan 0.000 0.502 91 K N 0.276 120.631 120.400 -0.075 0.000 2.548 91 K HA 0.234 4.555 4.320 0.000 0.000 0.282 91 K C -1.610 174.851 176.600 -0.232 0.000 1.006 91 K CA -0.491 55.676 56.287 -0.201 0.000 0.892 91 K CB 2.409 34.702 32.500 -0.344 0.000 1.499 91 K HN -0.235 nan 8.250 nan 0.000 0.433 92 T N 2.259 116.637 114.554 -0.294 0.000 2.772 92 T HA 0.339 4.689 4.350 0.000 0.000 0.288 92 T C -1.188 173.330 174.700 -0.304 0.000 0.994 92 T CA -0.291 61.703 62.100 -0.176 0.000 0.951 92 T CB 0.080 68.885 68.868 -0.105 0.000 0.933 92 T HN 0.314 nan 8.240 nan 0.000 0.447 93 Y N 2.545 122.893 120.300 0.081 0.000 2.632 93 Y HA 0.388 4.938 4.550 0.000 0.000 0.336 93 Y C 1.665 177.492 175.900 -0.121 0.000 1.237 93 Y CA -0.620 57.545 58.100 0.109 0.000 1.595 93 Y CB -0.476 38.149 38.460 0.276 0.000 1.508 93 Y HN 0.905 nan 8.280 nan 0.000 0.480 94 G N 4.422 113.106 108.800 -0.193 0.000 3.291 94 G HA2 -0.154 3.806 3.960 0.000 0.000 0.224 94 G HA3 -0.154 3.806 3.960 0.000 0.000 0.224 94 G C -2.312 172.151 174.900 -0.728 0.000 1.178 94 G CA -1.063 43.821 45.100 -0.359 0.000 0.862 94 G HN 0.382 nan 8.290 nan 0.000 0.546 95 P HA 0.096 nan 4.420 nan 0.000 0.267 95 P C -1.188 175.749 177.300 -0.605 0.000 1.205 95 P CA 0.367 63.195 63.100 -0.454 0.000 0.765 95 P CB 0.367 31.952 31.700 -0.191 0.000 0.828 96 Y N 1.980 122.156 120.300 -0.205 0.000 2.364 96 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 96 Y C 1.384 177.163 175.900 -0.202 0.000 0.975 96 Y CA 0.383 58.179 58.100 -0.507 0.000 1.089 96 Y CB 1.625 39.689 38.460 -0.661 0.000 1.192 96 Y HN 0.902 nan 8.280 nan 0.000 0.454 97 G N 0.527 109.420 108.800 0.154 0.000 2.482 97 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 97 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 97 G C -1.703 173.284 174.900 0.145 0.000 1.271 97 G CA -0.715 44.553 45.100 0.280 0.000 0.944 97 G HN 0.599 nan 8.290 nan 0.000 0.568 98 V N 1.541 121.502 119.914 0.078 0.000 2.333 98 V HA 0.510 4.630 4.120 0.000 0.000 0.274 98 V C 1.190 177.204 176.094 -0.133 0.000 1.028 98 V CA 0.453 62.742 62.300 -0.019 0.000 0.851 98 V CB 0.920 32.719 31.823 -0.040 0.000 1.000 98 V HN 1.424 nan 8.190 nan 0.000 0.456 99 T N 0.740 115.161 114.554 -0.222 0.000 4.313 99 T HA 0.291 4.641 4.350 0.000 0.000 0.272 99 T C 0.193 174.332 174.700 -0.934 0.000 1.298 99 T CA -0.124 61.619 62.100 -0.595 0.000 1.124 99 T CB -0.132 68.587 68.868 -0.248 0.000 1.352 99 T HN 0.497 nan 8.240 nan 0.000 1.013 100 S N 0.520 115.725 115.700 -0.825 0.000 2.572 100 S HA 0.767 5.237 4.470 0.000 0.000 0.274 100 S C 0.147 174.579 174.600 -0.280 0.000 1.150 100 S CA 0.335 58.235 58.200 -0.501 0.000 0.944 100 S CB 1.024 64.080 63.200 -0.240 0.000 1.071 100 S HN 1.373 nan 8.310 nan 0.000 0.479 101 G N 2.405 111.138 108.800 -0.113 0.000 2.255 101 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 101 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 101 G C -0.895 174.161 174.900 0.260 0.000 1.307 101 G CA -0.230 44.922 45.100 0.087 0.000 1.162 101 G HN 0.911 nan 8.290 nan 0.000 0.494 102 T N 4.153 118.876 114.554 0.283 0.000 2.743 102 T HA 0.613 4.963 4.350 0.000 0.000 0.293 102 T C -2.216 172.635 174.700 0.252 0.000 0.945 102 T CA -0.537 61.712 62.100 0.249 0.000 1.030 102 T CB 1.835 70.799 68.868 0.161 0.000 0.912 102 T HN 0.552 nan 8.240 nan 0.000 0.483 103 P HA 0.436 nan 4.420 nan 0.000 0.277 103 P C -1.000 176.248 177.300 -0.086 0.000 1.240 103 P CA -0.546 62.329 63.100 -0.376 0.000 0.798 103 P CB 0.611 32.057 31.700 -0.423 0.000 0.979 104 F N -0.236 119.567 119.950 -0.244 0.000 2.619 104 F HA 0.703 5.230 4.527 0.000 0.000 0.308 104 F C -1.560 174.165 175.800 -0.125 0.000 1.097 104 F CA -1.180 56.747 58.000 -0.122 0.000 0.953 104 F CB 1.632 40.601 39.000 -0.053 0.000 1.287 104 F HN 0.443 nan 8.300 nan 0.000 0.446 105 N N 2.191 120.931 118.700 0.066 0.000 2.431 105 N HA 0.539 5.279 4.740 0.000 0.000 0.275 105 N C -2.646 172.917 175.510 0.088 0.000 1.091 105 N CA -0.892 52.134 53.050 -0.040 0.000 0.922 105 N CB 2.161 40.569 38.487 -0.131 0.000 1.666 105 N HN 0.949 nan 8.380 nan 0.000 0.484 106 L N 1.860 123.146 121.223 0.105 0.000 2.366 106 L HA 0.685 5.025 4.340 0.000 0.000 0.266 106 L C -2.886 174.033 176.870 0.081 0.000 1.010 106 L CA -1.581 53.319 54.840 0.100 0.000 0.879 106 L CB 1.412 43.547 42.059 0.126 0.000 1.228 106 L HN 0.567 nan 8.230 nan 0.000 0.439 107 P HA 0.411 nan 4.420 nan 0.000 0.290 107 P C -0.897 176.445 177.300 0.070 0.000 1.276 107 P CA -0.116 63.020 63.100 0.061 0.000 0.808 107 P CB 1.086 32.810 31.700 0.039 0.000 0.966 108 I N 2.342 122.968 120.570 0.092 0.000 2.321 108 I HA 0.248 4.418 4.170 0.000 0.000 0.291 108 I C 1.397 177.566 176.117 0.086 0.000 0.998 108 I CA -0.179 61.175 61.300 0.090 0.000 1.227 108 I CB 1.720 39.790 38.000 0.116 0.000 1.368 108 I HN 0.437 nan 8.210 nan 0.000 0.466 109 E N 3.908 124.145 120.200 0.062 0.000 2.166 109 E HA 0.009 4.359 4.350 0.000 0.000 0.192 109 E C 0.053 176.685 176.600 0.053 0.000 0.967 109 E CA 0.453 56.886 56.400 0.057 0.000 0.840 109 E CB 0.513 30.237 29.700 0.039 0.000 0.795 109 E HN 0.599 nan 8.360 nan 0.000 0.470 110 N N -0.618 118.106 118.700 0.040 0.000 2.519 110 N HA 0.393 5.133 4.740 0.000 0.000 0.291 110 N C -1.096 174.424 175.510 0.016 0.000 1.107 110 N CA 0.461 53.524 53.050 0.023 0.000 0.904 110 N CB 1.780 40.275 38.487 0.013 0.000 1.500 110 N HN 0.217 nan 8.380 nan 0.000 0.510 111 G N 0.942 109.744 108.800 0.003 0.000 2.361 111 G HA2 0.231 4.191 3.960 0.000 0.000 0.331 111 G HA3 0.231 4.191 3.960 0.000 0.000 0.331 111 G C -2.527 172.378 174.900 0.008 0.000 1.324 111 G CA -0.900 44.203 45.100 0.004 0.000 0.984 111 G HN 0.361 nan 8.290 nan 0.000 0.586 112 L N -0.034 121.204 121.223 0.025 0.000 2.388 112 L HA 0.609 4.950 4.340 0.000 0.000 0.264 112 L C 0.417 177.338 176.870 0.086 0.000 0.998 112 L CA -0.905 53.969 54.840 0.057 0.000 0.817 112 L CB 1.679 43.764 42.059 0.044 0.000 1.338 112 L HN 0.670 nan 8.230 nan 0.000 0.414 113 I N 2.051 122.692 120.570 0.118 0.000 2.452 113 I HA 0.109 4.279 4.170 0.000 0.000 0.287 113 I C 0.831 177.002 176.117 0.090 0.000 1.079 113 I CA 0.189 61.531 61.300 0.071 0.000 1.387 113 I CB 1.438 39.484 38.000 0.076 0.000 1.404 113 I HN 0.273 nan 8.210 nan 0.000 0.522 114 V N 6.011 125.978 119.914 0.088 0.000 3.276 114 V HA 0.523 4.643 4.120 0.000 0.000 0.319 114 V C 0.408 176.606 176.094 0.173 0.000 1.427 114 V CA 0.500 62.888 62.300 0.147 0.000 1.102 114 V CB 0.336 32.227 31.823 0.112 0.000 1.020 114 V HN 0.950 nan 8.190 nan 0.000 0.456 115 G N -0.519 108.355 108.800 0.123 0.000 2.340 115 G HA2 0.429 4.389 3.960 0.000 0.000 0.298 115 G HA3 0.429 4.389 3.960 0.000 0.000 0.298 115 G C -1.776 173.234 174.900 0.183 0.000 1.498 115 G CA -0.533 44.692 45.100 0.209 0.000 0.847 115 G HN -0.037 nan 8.290 nan 0.000 0.594 116 F N 0.211 120.516 119.950 0.591 0.000 2.620 116 F HA 0.857 5.384 4.527 0.000 0.000 0.320 116 F C 0.363 176.450 175.800 0.478 0.000 1.069 116 F CA -0.606 57.758 58.000 0.607 0.000 0.953 116 F CB 3.011 42.459 39.000 0.747 0.000 1.322 116 F HN 0.756 nan 8.300 nan 0.000 0.479 117 K N 0.264 120.908 120.400 0.407 0.000 2.579 117 K HA 0.904 5.224 4.320 0.000 0.000 0.284 117 K C -0.980 175.316 176.600 -0.506 0.000 0.990 117 K CA -0.831 55.336 56.287 -0.200 0.000 0.880 117 K CB 2.339 34.864 32.500 0.042 0.000 1.488 117 K HN 0.950 nan 8.250 nan 0.000 0.425 118 G N 0.067 108.249 108.800 -1.029 0.000 2.455 118 G HA2 0.348 4.308 3.960 0.000 0.000 0.223 118 G HA3 0.348 4.308 3.960 0.000 0.000 0.223 118 G C -1.678 172.847 174.900 -0.626 0.000 1.226 118 G CA -0.055 44.700 45.100 -0.575 0.000 0.948 118 G HN 0.930 nan 8.290 nan 0.000 0.478 119 S N -1.027 114.366 115.700 -0.512 0.000 2.533 119 S HA 0.755 5.225 4.470 0.000 0.000 0.271 119 S C -1.607 172.874 174.600 -0.199 0.000 1.143 119 S CA -0.656 57.324 58.200 -0.366 0.000 0.891 119 S CB 1.301 64.022 63.200 -0.799 0.000 1.105 119 S HN 0.916 nan 8.310 nan 0.000 0.468 120 I N 3.739 124.232 120.570 -0.129 0.000 2.512 120 I HA 0.497 4.667 4.170 0.000 0.000 0.287 120 I C 0.776 176.588 176.117 -0.509 0.000 1.069 120 I CA -0.758 60.410 61.300 -0.219 0.000 1.056 120 I CB 1.892 39.808 38.000 -0.140 0.000 1.229 120 I HN 0.827 nan 8.210 nan 0.000 0.429 121 G N 3.612 112.012 108.800 -0.667 0.000 2.930 121 G HA2 0.077 4.037 3.960 0.000 0.000 0.209 121 G HA3 0.077 4.037 3.960 0.000 0.000 0.209 121 G C 0.425 174.695 174.900 -1.049 0.000 2.018 121 G CA 0.450 44.771 45.100 -1.298 0.000 0.751 121 G HN 0.417 nan 8.290 nan 0.000 0.770 122 Y N -0.533 119.205 120.300 -0.936 0.000 2.286 122 Y HA 0.241 4.791 4.550 0.000 0.000 0.293 122 Y C 0.859 176.186 175.900 -0.956 0.000 1.124 122 Y CA -0.431 57.084 58.100 -0.975 0.000 1.178 122 Y CB 0.121 37.629 38.460 -1.587 0.000 1.010 122 Y HN 0.166 nan 8.280 nan 0.000 0.536 123 W N -1.367 119.967 121.300 0.057 0.000 2.992 123 W HA 0.385 5.045 4.660 0.000 0.000 0.342 123 W C -0.905 175.563 176.519 -0.085 0.000 1.176 123 W CA -1.866 55.495 57.345 0.027 0.000 1.118 123 W CB 0.640 30.165 29.460 0.107 0.000 1.457 123 W HN -0.438 nan 8.180 nan 0.000 0.573 124 L N 2.817 124.129 121.223 0.147 0.000 2.500 124 L HA 0.041 4.381 4.340 0.000 0.000 0.272 124 L C 1.072 177.976 176.870 0.057 0.000 1.149 124 L CA 1.014 55.863 54.840 0.015 0.000 0.897 124 L CB -0.038 41.988 42.059 -0.055 0.000 1.178 124 L HN 0.252 nan 8.230 nan 0.000 0.473 125 D N 4.418 124.793 120.400 -0.042 0.000 2.137 125 D HA -0.041 4.599 4.640 0.000 0.000 0.202 125 D C -0.429 175.953 176.300 0.137 0.000 0.970 125 D CA 1.562 55.573 54.000 0.018 0.000 0.837 125 D CB 0.122 40.865 40.800 -0.095 0.000 0.981 125 D HN 0.595 nan 8.370 nan 0.000 0.475 126 Y N -1.208 119.152 120.300 0.101 0.000 2.702 126 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 126 Y C -1.569 174.452 175.900 0.202 0.000 1.203 126 Y CA -2.153 56.023 58.100 0.128 0.000 1.072 126 Y CB 0.343 38.822 38.460 0.031 0.000 1.327 126 Y HN -0.148 nan 8.280 nan 0.000 0.456 127 F N -0.919 119.124 119.950 0.155 0.000 2.711 127 F HA 0.946 5.473 4.527 0.000 0.000 0.313 127 F C -1.458 174.377 175.800 0.059 0.000 1.141 127 F CA -1.648 56.391 58.000 0.065 0.000 0.941 127 F CB 1.628 40.622 39.000 -0.010 0.000 1.349 127 F HN 0.613 nan 8.300 nan 0.000 0.464 128 S N 1.164 116.811 115.700 -0.089 0.000 2.579 128 S HA 0.825 5.295 4.470 0.000 0.000 0.272 128 S C -1.205 173.365 174.600 -0.050 0.000 1.141 128 S CA -0.930 57.123 58.200 -0.245 0.000 0.843 128 S CB 2.058 65.143 63.200 -0.192 0.000 1.122 128 S HN 0.678 nan 8.310 nan 0.000 0.468 129 M N 1.837 121.359 119.600 -0.130 0.000 2.464 129 M HA 0.493 4.973 4.480 0.000 0.000 0.308 129 M C -1.775 174.496 176.300 -0.047 0.000 1.127 129 M CA -0.577 54.698 55.300 -0.043 0.000 0.913 129 M CB 1.499 34.047 32.600 -0.086 0.000 1.689 129 M HN 0.571 nan 8.290 nan 0.000 0.445 130 Y N 2.193 122.436 120.300 -0.095 0.000 2.316 130 Y HA 0.488 5.038 4.550 0.000 0.000 0.331 130 Y C -0.538 175.331 175.900 -0.052 0.000 1.083 130 Y CA -0.424 57.644 58.100 -0.054 0.000 1.206 130 Y CB 0.664 39.111 38.460 -0.021 0.000 1.195 130 Y HN 0.425 nan 8.280 nan 0.000 0.497 131 L N 2.671 123.941 121.223 0.080 0.000 2.341 131 L HA 0.612 4.953 4.340 0.000 0.000 0.278 131 L C -0.119 176.781 176.870 0.051 0.000 1.005 131 L CA -0.194 54.676 54.840 0.050 0.000 0.818 131 L CB 1.826 43.893 42.059 0.013 0.000 1.259 131 L HN 0.630 nan 8.230 nan 0.000 0.418 132 S N 2.001 117.729 115.700 0.048 0.000 2.651 132 S HA 0.804 5.274 4.470 0.000 0.000 0.279 132 S C -1.023 173.587 174.600 0.018 0.000 1.148 132 S CA -0.426 57.794 58.200 0.033 0.000 0.837 132 S CB 1.179 64.402 63.200 0.039 0.000 1.138 132 S HN 0.354 nan 8.310 nan 0.000 0.478 133 L N 0.000 121.227 121.223 0.007 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502