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 1kuj_1_C 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 175.078 174.900 0.297 0.000 0.946 1 G CA 0.000 45.206 45.100 0.177 0.000 0.502 2 K N 1.178 121.682 120.400 0.174 0.000 2.545 2 K HA 0.693 5.014 4.320 0.003 0.000 0.252 2 K C -0.389 176.319 176.600 0.180 0.000 0.948 2 K CA -0.394 56.038 56.287 0.241 0.000 0.827 2 K CB 1.747 34.454 32.500 0.345 0.000 1.128 2 K HN 0.547 nan 8.250 nan 0.000 0.429 3 A N 3.850 126.762 122.820 0.154 0.000 2.407 3 A HA 0.507 4.829 4.320 0.003 0.000 0.248 3 A C -0.545 177.150 177.584 0.185 0.000 1.082 3 A CA -0.176 51.916 52.037 0.092 0.000 0.785 3 A CB -0.168 18.882 19.000 0.082 0.000 1.020 3 A HN 0.663 nan 8.150 nan 0.000 0.489 4 F N -0.365 119.566 119.950 -0.032 0.000 2.613 4 F HA 0.786 5.314 4.527 0.001 0.000 0.314 4 F C -1.053 174.757 175.800 0.016 0.000 1.075 4 F CA -1.288 56.681 58.000 -0.050 0.000 0.945 4 F CB 2.015 40.754 39.000 -0.435 0.000 1.310 4 F HN 0.386 nan 8.300 nan 0.000 0.467 5 D N 1.899 122.451 120.400 0.253 0.000 2.365 5 D HA 0.191 4.833 4.640 0.003 0.000 0.235 5 D C -0.457 176.071 176.300 0.379 0.000 1.368 5 D CA -0.197 53.946 54.000 0.239 0.000 1.001 5 D CB 1.228 42.131 40.800 0.172 0.000 1.364 5 D HN 0.620 nan 8.370 nan 0.000 0.577 6 D N 2.006 122.715 120.400 0.516 0.000 2.224 6 D HA 0.160 4.802 4.640 0.003 0.000 0.205 6 D C 1.398 177.838 176.300 0.234 0.000 0.965 6 D CA 1.533 55.843 54.000 0.516 0.000 0.852 6 D CB 0.075 41.304 40.800 0.715 0.000 0.947 6 D HN 0.766 nan 8.370 nan 0.000 0.494 7 G N 0.132 108.883 108.800 -0.081 0.000 2.660 7 G HA2 0.078 4.040 3.960 0.003 0.000 0.215 7 G HA3 0.078 4.040 3.960 0.003 0.000 0.215 7 G C -0.411 173.847 174.900 -1.069 0.000 1.345 7 G CA -0.292 44.434 45.100 -0.624 0.000 0.877 7 G HN 0.543 nan 8.290 nan 0.000 0.549 8 A N -0.816 121.370 122.820 -1.057 0.000 2.325 8 A HA 0.963 5.285 4.320 0.003 0.000 0.333 8 A C -0.465 176.552 177.584 -0.946 0.000 1.155 8 A CA -0.132 51.441 52.037 -0.773 0.000 0.814 8 A CB 0.931 19.668 19.000 -0.438 0.000 1.206 8 A HN 1.274 nan 8.150 nan 0.000 0.482 9 F N -0.665 119.064 119.950 -0.369 0.000 2.953 9 F HA 0.480 5.009 4.527 0.002 0.000 0.360 9 F C 1.573 177.317 175.800 -0.093 0.000 1.249 9 F CA -0.153 57.683 58.000 -0.273 0.000 1.063 9 F CB 0.900 39.673 39.000 -0.378 0.000 1.500 9 F HN 0.442 nan 8.300 nan 0.000 0.517 10 T N -0.628 114.047 114.554 0.203 0.000 3.051 10 T HA 0.498 4.850 4.350 0.003 0.000 0.255 10 T C 0.381 175.223 174.700 0.236 0.000 1.085 10 T CA 0.728 62.929 62.100 0.168 0.000 1.109 10 T CB 0.191 69.154 68.868 0.159 0.000 0.921 10 T HN 0.838 nan 8.240 nan 0.000 0.488 11 G N 0.345 109.300 108.800 0.258 0.000 2.325 11 G HA2 0.530 4.491 3.960 0.003 0.000 0.295 11 G HA3 0.530 4.491 3.960 0.003 0.000 0.295 11 G C -2.230 172.807 174.900 0.228 0.000 1.274 11 G CA -0.973 44.310 45.100 0.305 0.000 0.857 11 G HN 0.197 nan 8.290 nan 0.000 0.499 12 I N 0.363 121.043 120.570 0.183 0.000 2.466 12 I HA 0.447 4.619 4.170 0.003 0.000 0.289 12 I C 0.904 176.982 176.117 -0.064 0.000 1.026 12 I CA -0.709 60.622 61.300 0.052 0.000 1.078 12 I CB 2.553 40.650 38.000 0.161 0.000 1.249 12 I HN 0.588 nan 8.210 nan 0.000 0.429 13 R N 2.703 123.063 120.500 -0.233 0.000 2.195 13 R HA 0.275 4.617 4.340 0.003 0.000 0.197 13 R C 0.142 176.334 176.300 -0.180 0.000 0.990 13 R CA 0.322 56.306 56.100 -0.194 0.000 1.048 13 R CB 0.777 30.911 30.300 -0.277 0.000 0.997 13 R HN 0.584 nan 8.270 nan 0.000 0.502 14 E N 0.305 120.335 120.200 -0.283 0.000 2.363 14 E HA 0.326 4.678 4.350 0.003 0.000 0.281 14 E C -1.587 174.728 176.600 -0.475 0.000 0.953 14 E CA -0.469 55.730 56.400 -0.337 0.000 0.778 14 E CB 1.779 31.304 29.700 -0.292 0.000 1.220 14 E HN -0.054 nan 8.360 nan 0.000 0.431 15 I N 3.094 123.341 120.570 -0.539 0.000 2.433 15 I HA 0.385 4.556 4.170 0.003 0.000 0.292 15 I C -0.682 175.064 176.117 -0.619 0.000 1.001 15 I CA -0.887 59.986 61.300 -0.712 0.000 1.119 15 I CB 1.744 39.215 38.000 -0.882 0.000 1.289 15 I HN 0.332 nan 8.210 nan 0.000 0.438 16 N N 7.772 126.076 118.700 -0.660 0.000 2.524 16 N HA 0.534 5.276 4.740 0.003 0.000 0.261 16 N C -1.184 174.031 175.510 -0.491 0.000 0.998 16 N CA -0.430 52.324 53.050 -0.494 0.000 0.915 16 N CB 2.233 40.472 38.487 -0.414 0.000 1.187 16 N HN 0.365 nan 8.380 nan 0.000 0.507 17 L N -0.519 120.488 121.223 -0.361 0.000 2.277 17 L HA 0.859 5.201 4.340 0.003 0.000 0.254 17 L C 0.106 176.893 176.870 -0.138 0.000 1.044 17 L CA -0.932 53.776 54.840 -0.220 0.000 0.842 17 L CB 1.461 43.489 42.059 -0.052 0.000 1.422 17 L HN 0.341 nan 8.230 nan 0.000 0.422 18 S N -0.882 114.765 115.700 -0.088 0.000 2.595 18 S HA 0.915 5.386 4.470 0.003 0.000 0.281 18 S C -1.150 173.471 174.600 0.035 0.000 1.117 18 S CA -0.442 57.719 58.200 -0.065 0.000 0.873 18 S CB 1.618 64.735 63.200 -0.138 0.000 1.108 18 S HN 1.312 nan 8.310 nan 0.000 0.477 19 Y N -0.606 119.764 120.300 0.116 0.000 2.705 19 Y HA 0.773 5.325 4.550 0.002 0.000 0.332 19 Y C -1.428 174.744 175.900 0.452 0.000 1.221 19 Y CA -1.097 57.155 58.100 0.253 0.000 1.059 19 Y CB 1.051 39.631 38.460 0.200 0.000 1.298 19 Y HN 0.766 nan 8.280 nan 0.000 0.459 20 N N 0.930 119.927 118.700 0.495 0.000 2.397 20 N HA 0.244 4.986 4.740 0.003 0.000 0.291 20 N C -0.528 175.164 175.510 0.302 0.000 1.065 20 N CA -0.615 52.590 53.050 0.258 0.000 0.884 20 N CB 2.353 40.945 38.487 0.176 0.000 1.551 20 N HN 0.887 nan 8.380 nan 0.000 0.487 21 K N 1.032 121.586 120.400 0.257 0.000 2.360 21 K HA -0.067 4.254 4.320 0.003 0.000 0.201 21 K C 0.492 177.148 176.600 0.093 0.000 1.046 21 K CA 0.967 57.373 56.287 0.199 0.000 0.940 21 K CB 0.409 33.009 32.500 0.167 0.000 0.748 21 K HN 0.520 nan 8.250 nan 0.000 0.465 22 E N -0.302 119.936 120.200 0.064 0.000 2.318 22 E HA -0.045 4.307 4.350 0.003 0.000 0.193 22 E C 1.626 178.210 176.600 -0.026 0.000 0.998 22 E CA 1.102 57.512 56.400 0.018 0.000 0.859 22 E CB 0.454 30.163 29.700 0.014 0.000 0.812 22 E HN 0.471 nan 8.360 nan 0.000 0.492 23 T N -2.285 112.255 114.554 -0.024 0.000 2.964 23 T HA 0.706 5.057 4.350 0.003 0.000 0.161 23 T C 0.606 175.185 174.700 -0.201 0.000 0.859 23 T CA 0.260 62.234 62.100 -0.210 0.000 1.015 23 T CB 0.490 69.173 68.868 -0.308 0.000 2.138 23 T HN 0.084 nan 8.240 nan 0.000 0.367 24 A N -0.184 122.560 122.820 -0.128 0.000 2.594 24 A HA 0.661 4.983 4.320 0.003 0.000 0.307 24 A C -1.423 176.332 177.584 0.286 0.000 1.203 24 A CA -0.855 51.196 52.037 0.023 0.000 0.644 24 A CB 0.137 19.050 19.000 -0.145 0.000 1.349 24 A HN 0.513 nan 8.150 nan 0.000 0.510 25 I N 1.426 122.143 120.570 0.244 0.000 2.648 25 I HA 0.306 4.478 4.170 0.003 0.000 0.284 25 I C 1.322 177.462 176.117 0.038 0.000 1.153 25 I CA 1.211 62.622 61.300 0.185 0.000 1.426 25 I CB 0.320 38.399 38.000 0.133 0.000 1.381 25 I HN 0.863 nan 8.210 nan 0.000 0.571 26 G N 6.052 114.602 108.800 -0.416 0.000 2.598 26 G HA2 0.082 4.043 3.960 0.003 0.000 0.225 26 G HA3 0.082 4.043 3.960 0.003 0.000 0.225 26 G C 0.074 174.652 174.900 -0.535 0.000 1.631 26 G CA -0.105 44.383 45.100 -1.021 0.000 0.821 26 G HN 0.575 nan 8.290 nan 0.000 0.610 27 D N -0.245 119.872 120.400 -0.471 0.000 2.294 27 D HA 0.503 5.145 4.640 0.003 0.000 0.250 27 D C -1.577 174.660 176.300 -0.105 0.000 1.058 27 D CA 0.071 53.925 54.000 -0.244 0.000 0.950 27 D CB 2.489 43.153 40.800 -0.225 0.000 1.158 27 D HN 0.049 nan 8.370 nan 0.000 0.453 28 F N 0.884 120.662 119.950 -0.287 0.000 2.588 28 F HA 0.219 4.747 4.527 0.002 0.000 0.318 28 F C -1.113 174.501 175.800 -0.310 0.000 1.155 28 F CA -0.481 57.336 58.000 -0.304 0.000 0.967 28 F CB 1.818 40.632 39.000 -0.309 0.000 1.236 28 F HN 0.189 nan 8.300 nan 0.000 0.455 29 Q N 5.037 124.290 119.800 -0.912 0.000 2.340 29 Q HA 0.751 5.092 4.340 0.003 0.000 0.276 29 Q C -2.304 173.157 176.000 -0.900 0.000 1.048 29 Q CA -0.779 54.594 55.803 -0.716 0.000 0.832 29 Q CB 2.761 31.199 28.738 -0.499 0.000 1.373 29 Q HN 0.545 nan 8.270 nan 0.000 0.409 30 V N 2.665 122.138 119.914 -0.734 0.000 2.656 30 V HA 0.498 4.619 4.120 0.003 0.000 0.307 30 V C -0.646 175.002 176.094 -0.743 0.000 1.051 30 V CA -0.806 60.979 62.300 -0.859 0.000 0.893 30 V CB 1.980 33.130 31.823 -1.121 0.000 0.999 30 V HN 0.647 nan 8.190 nan 0.000 0.426 31 V N 5.015 124.546 119.914 -0.639 0.000 2.350 31 V HA 0.427 4.548 4.120 0.003 0.000 0.276 31 V C -0.638 175.163 176.094 -0.487 0.000 1.028 31 V CA -0.453 61.572 62.300 -0.459 0.000 0.860 31 V CB 0.759 32.377 31.823 -0.341 0.000 0.990 31 V HN 0.723 nan 8.190 nan 0.000 0.453 32 Y N 2.238 122.362 120.300 -0.293 0.000 2.392 32 Y HA 0.426 4.978 4.550 0.003 0.000 0.323 32 Y C 0.485 176.231 175.900 -0.257 0.000 1.291 32 Y CA -0.549 57.376 58.100 -0.292 0.000 1.345 32 Y CB 0.937 39.054 38.460 -0.571 0.000 1.320 32 Y HN 0.632 nan 8.280 nan 0.000 0.518 33 D N 0.740 121.081 120.400 -0.098 0.000 2.177 33 D HA 0.393 5.034 4.640 0.003 0.000 0.247 33 D C -1.751 174.584 176.300 0.058 0.000 1.063 33 D CA -0.399 53.456 54.000 -0.242 0.000 0.867 33 D CB 1.040 41.421 40.800 -0.698 0.000 1.168 33 D HN 0.321 nan 8.370 nan 0.000 0.445 34 L N 3.843 125.125 121.223 0.098 0.000 2.388 34 L HA 0.430 4.771 4.340 0.003 0.000 0.267 34 L C -0.614 176.313 176.870 0.096 0.000 0.995 34 L CA -0.275 54.651 54.840 0.145 0.000 0.864 34 L CB 0.211 42.381 42.059 0.185 0.000 1.216 34 L HN 0.721 nan 8.230 nan 0.000 0.430 35 N N 4.062 122.817 118.700 0.091 0.000 2.727 35 N HA -0.211 4.531 4.740 0.003 0.000 0.249 35 N C 0.936 176.507 175.510 0.101 0.000 1.048 35 N CA 0.858 53.959 53.050 0.084 0.000 0.714 35 N CB -0.933 37.585 38.487 0.051 0.000 0.959 35 N HN 1.194 nan 8.380 nan 0.000 0.544 36 G N -2.532 106.351 108.800 0.139 0.000 2.194 36 G HA2 -0.275 3.687 3.960 0.003 0.000 0.236 36 G HA3 -0.275 3.687 3.960 0.003 0.000 0.236 36 G C 0.005 174.974 174.900 0.114 0.000 0.987 36 G CA 0.267 45.463 45.100 0.161 0.000 0.635 36 G HN 0.484 nan 8.290 nan 0.000 0.520 37 S N 1.277 117.021 115.700 0.073 0.000 2.566 37 S HA 0.715 5.186 4.470 0.003 0.000 0.298 37 S C -2.845 171.768 174.600 0.022 0.000 1.083 37 S CA -1.117 57.112 58.200 0.049 0.000 0.978 37 S CB 2.766 66.004 63.200 0.063 0.000 1.073 37 S HN 0.106 nan 8.310 nan 0.000 0.491 38 P HA 0.208 nan 4.420 nan 0.000 0.271 38 P C -1.494 175.827 177.300 0.035 0.000 1.216 38 P CA 0.011 63.086 63.100 -0.043 0.000 0.771 38 P CB 0.122 31.778 31.700 -0.073 0.000 0.864 39 Y N 3.278 123.530 120.300 -0.081 0.000 2.338 39 Y HA 0.410 4.963 4.550 0.005 0.000 0.333 39 Y C -0.898 174.938 175.900 -0.108 0.000 0.968 39 Y CA -1.033 57.039 58.100 -0.046 0.000 1.123 39 Y CB 1.295 39.767 38.460 0.019 0.000 1.165 39 Y HN 0.018 nan 8.280 nan 0.000 0.452 40 V N 7.233 126.744 119.914 -0.672 0.000 2.405 40 V HA 0.326 4.448 4.120 0.003 0.000 0.264 40 V C 0.955 176.700 176.094 -0.580 0.000 1.048 40 V CA 0.080 62.069 62.300 -0.519 0.000 0.966 40 V CB 0.264 31.855 31.823 -0.385 0.000 1.015 40 V HN 0.990 nan 8.190 nan 0.000 0.477 41 G N 3.559 112.170 108.800 -0.314 0.000 2.636 41 G HA2 0.309 4.271 3.960 0.003 0.000 0.246 41 G HA3 0.309 4.271 3.960 0.003 0.000 0.246 41 G C -0.085 174.707 174.900 -0.181 0.000 1.216 41 G CA -0.239 44.808 45.100 -0.089 0.000 0.854 41 G HN 0.688 nan 8.290 nan 0.000 0.572 42 Q N -0.157 119.585 119.800 -0.097 0.000 2.361 42 Q HA 0.057 4.399 4.340 0.003 0.000 0.276 42 Q C 0.117 175.751 176.000 -0.610 0.000 1.022 42 Q CA -0.147 55.488 55.803 -0.280 0.000 0.898 42 Q CB 0.565 29.190 28.738 -0.188 0.000 1.246 42 Q HN 0.539 nan 8.270 nan 0.000 0.410 43 N N 2.563 120.954 118.700 -0.515 0.000 2.422 43 N HA 0.088 4.830 4.740 0.003 0.000 0.264 43 N C -1.429 173.728 175.510 -0.587 0.000 1.063 43 N CA -0.088 52.662 53.050 -0.499 0.000 0.959 43 N CB 0.418 38.721 38.487 -0.306 0.000 1.087 43 N HN 0.496 nan 8.380 nan 0.000 0.483 44 H N 3.201 122.110 119.070 -0.267 0.000 2.641 44 H HA 0.264 4.821 4.556 0.002 0.000 0.295 44 H C -0.183 175.013 175.328 -0.221 0.000 1.070 44 H CA -0.247 55.629 56.048 -0.287 0.000 1.257 44 H CB 0.632 30.006 29.762 -0.648 0.000 1.393 44 H HN 0.348 nan 8.280 nan 0.000 0.464 45 K N 1.410 121.768 120.400 -0.070 0.000 2.123 45 K HA 0.254 4.576 4.320 0.003 0.000 0.259 45 K C 0.534 177.092 176.600 -0.070 0.000 0.960 45 K CA -0.655 55.586 56.287 -0.077 0.000 0.872 45 K CB 2.162 34.636 32.500 -0.043 0.000 1.079 45 K HN 0.386 nan 8.250 nan 0.000 0.440 46 S N 1.107 116.727 115.700 -0.133 0.000 2.573 46 S HA 0.045 4.516 4.470 0.003 0.000 0.277 46 S C 0.743 175.348 174.600 0.010 0.000 1.346 46 S CA -0.380 57.712 58.200 -0.181 0.000 1.034 46 S CB 0.199 63.316 63.200 -0.138 0.000 0.879 46 S HN 0.447 nan 8.310 nan 0.000 0.528 47 F N 2.186 122.071 119.950 -0.108 0.000 2.661 47 F HA 0.242 4.770 4.527 0.002 0.000 0.298 47 F C 0.985 176.633 175.800 -0.252 0.000 1.137 47 F CA -0.300 57.624 58.000 -0.126 0.000 1.454 47 F CB -1.029 37.945 39.000 -0.042 0.000 1.103 47 F HN 0.524 nan 8.300 nan 0.000 0.577 48 I N -2.705 117.764 120.570 -0.170 0.000 3.133 48 I HA 0.752 4.924 4.170 0.003 0.000 0.311 48 I C 0.085 176.186 176.117 -0.026 0.000 1.072 48 I CA -0.783 60.365 61.300 -0.254 0.000 1.015 48 I CB 2.037 39.670 38.000 -0.610 0.000 1.233 48 I HN -0.124 nan 8.210 nan 0.000 0.473 49 T N -2.324 112.162 114.554 -0.113 0.000 2.831 49 T HA 0.749 5.100 4.350 0.003 0.000 0.287 49 T C 0.416 174.967 174.700 -0.248 0.000 1.070 49 T CA -0.322 61.750 62.100 -0.046 0.000 1.010 49 T CB 1.199 70.057 68.868 -0.018 0.000 1.264 49 T HN 1.781 nan 8.240 nan 0.000 0.532 50 G N -0.274 108.421 108.800 -0.175 0.000 2.168 50 G HA2 -0.083 3.878 3.960 0.003 0.000 0.197 50 G HA3 -0.083 3.878 3.960 0.003 0.000 0.197 50 G C -0.243 174.491 174.900 -0.277 0.000 0.997 50 G CA -0.553 44.407 45.100 -0.233 0.000 0.658 50 G HN 0.661 nan 8.290 nan 0.000 0.513 51 F N 1.290 121.198 119.950 -0.070 0.000 2.375 51 F HA 0.614 5.143 4.527 0.004 0.000 0.313 51 F C 1.204 176.891 175.800 -0.189 0.000 1.176 51 F CA 0.080 58.012 58.000 -0.114 0.000 1.142 51 F CB 0.950 39.903 39.000 -0.079 0.000 1.275 51 F HN -0.087 nan 8.300 nan 0.000 0.544 52 T N 3.980 118.457 114.554 -0.128 0.000 2.744 52 T HA 0.300 4.652 4.350 0.003 0.000 0.291 52 T C -2.560 172.011 174.700 -0.215 0.000 0.957 52 T CA -1.264 60.681 62.100 -0.258 0.000 1.002 52 T CB 0.999 69.562 68.868 -0.509 0.000 0.919 52 T HN 0.223 nan 8.240 nan 0.000 0.468 53 P HA 0.457 nan 4.420 nan 0.000 0.288 53 P C -0.987 176.269 177.300 -0.073 0.000 1.267 53 P CA -0.558 62.487 63.100 -0.092 0.000 0.815 53 P CB 1.294 32.942 31.700 -0.087 0.000 0.989 54 V N -0.228 119.618 119.914 -0.113 0.000 2.841 54 V HA 0.649 4.771 4.120 0.003 0.000 0.310 54 V C -0.704 175.259 176.094 -0.218 0.000 1.090 54 V CA -1.089 61.127 62.300 -0.139 0.000 0.930 54 V CB 2.336 34.020 31.823 -0.231 0.000 1.014 54 V HN 0.507 nan 8.190 nan 0.000 0.425 55 K N 3.459 123.755 120.400 -0.174 0.000 2.292 55 K HA 0.715 5.037 4.320 0.003 0.000 0.257 55 K C -1.431 175.050 176.600 -0.199 0.000 0.940 55 K CA -0.849 55.314 56.287 -0.207 0.000 0.811 55 K CB 1.852 34.259 32.500 -0.155 0.000 1.120 55 K HN 0.870 nan 8.250 nan 0.000 0.428 56 I N 3.593 123.979 120.570 -0.307 0.000 2.388 56 I HA 0.128 4.299 4.170 0.003 0.000 0.281 56 I C -0.637 175.260 176.117 -0.367 0.000 1.046 56 I CA -0.458 60.603 61.300 -0.398 0.000 1.187 56 I CB 1.694 39.336 38.000 -0.597 0.000 1.351 56 I HN 0.474 nan 8.210 nan 0.000 0.472 57 S N 7.244 122.810 115.700 -0.224 0.000 2.411 57 S HA 0.492 4.963 4.470 0.003 0.000 0.294 57 S C 0.005 174.547 174.600 -0.098 0.000 1.115 57 S CA -0.575 57.535 58.200 -0.150 0.000 1.071 57 S CB 0.437 63.591 63.200 -0.076 0.000 0.967 57 S HN 0.367 nan 8.310 nan 0.000 0.488 58 L N 2.437 123.604 121.223 -0.093 0.000 2.350 58 L HA 0.324 4.665 4.340 0.003 0.000 0.275 58 L C 0.658 177.587 176.870 0.099 0.000 1.099 58 L CA -0.744 54.104 54.840 0.013 0.000 0.808 58 L CB 0.476 42.558 42.059 0.037 0.000 1.149 58 L HN 0.453 nan 8.230 nan 0.000 0.442 59 D N 2.617 123.090 120.400 0.123 0.000 2.671 59 D HA 0.009 4.651 4.640 0.003 0.000 0.228 59 D C -0.269 176.126 176.300 0.158 0.000 1.102 59 D CA -0.170 53.904 54.000 0.123 0.000 1.044 59 D CB -0.420 40.436 40.800 0.094 0.000 1.113 59 D HN 0.192 nan 8.370 nan 0.000 0.480 60 F N 2.768 122.750 119.950 0.053 0.000 2.529 60 F HA 0.240 4.765 4.527 -0.003 0.000 0.365 60 F C -1.021 174.817 175.800 0.063 0.000 1.102 60 F CA -1.439 56.603 58.000 0.071 0.000 1.271 60 F CB 0.979 40.012 39.000 0.055 0.000 1.120 60 F HN 0.192 nan 8.300 nan 0.000 0.579 61 P HA 0.008 nan 4.420 nan 0.000 0.261 61 P C 0.999 178.117 177.300 -0.303 0.000 1.268 61 P CA 0.779 63.241 63.100 -1.063 0.000 0.833 61 P CB 0.110 31.072 31.700 -1.230 0.000 1.231 62 S N -0.337 115.301 115.700 -0.103 0.000 2.383 62 S HA -0.110 4.362 4.470 0.003 0.000 0.227 62 S C 0.986 175.683 174.600 0.162 0.000 1.026 62 S CA 0.313 58.534 58.200 0.036 0.000 0.981 62 S CB -0.656 62.561 63.200 0.029 0.000 0.818 62 S HN 0.330 nan 8.310 nan 0.000 0.472 63 E N 0.461 120.748 120.200 0.146 0.000 2.197 63 E HA 0.467 4.819 4.350 0.003 0.000 0.281 63 E C -1.320 175.439 176.600 0.265 0.000 0.995 63 E CA -1.043 55.444 56.400 0.145 0.000 0.808 63 E CB 0.740 30.515 29.700 0.124 0.000 1.093 63 E HN 0.581 nan 8.360 nan 0.000 0.394 64 Y N 1.471 121.853 120.300 0.136 0.000 2.544 64 Y HA 0.454 5.009 4.550 0.008 0.000 0.342 64 Y C -0.915 175.099 175.900 0.190 0.000 1.062 64 Y CA -1.387 56.815 58.100 0.169 0.000 1.023 64 Y CB 0.355 38.905 38.460 0.150 0.000 1.308 64 Y HN 0.327 nan 8.280 nan 0.000 0.457 65 I N 3.933 124.685 120.570 0.304 0.000 2.618 65 I HA 0.049 4.220 4.170 0.003 0.000 0.284 65 I C 0.769 177.043 176.117 0.262 0.000 1.146 65 I CA 0.604 62.073 61.300 0.282 0.000 1.425 65 I CB 0.757 39.001 38.000 0.406 0.000 1.383 65 I HN 0.854 nan 8.210 nan 0.000 0.562 66 M N 4.034 123.730 119.600 0.159 0.000 2.379 66 M HA 0.255 4.736 4.480 0.003 0.000 0.265 66 M C 0.245 176.633 176.300 0.147 0.000 1.095 66 M CA 0.384 55.773 55.300 0.149 0.000 1.075 66 M CB 0.651 33.280 32.600 0.048 0.000 1.443 66 M HN 0.578 nan 8.290 nan 0.000 0.519 67 E N 0.577 120.871 120.200 0.155 0.000 2.354 67 E HA 0.461 4.812 4.350 0.003 0.000 0.283 67 E C -1.819 174.854 176.600 0.123 0.000 0.938 67 E CA -0.473 56.002 56.400 0.125 0.000 0.777 67 E CB 2.885 32.624 29.700 0.066 0.000 1.222 67 E HN -0.119 nan 8.360 nan 0.000 0.423 68 V N 2.916 122.895 119.914 0.107 0.000 2.540 68 V HA 0.687 4.809 4.120 0.003 0.000 0.302 68 V C -0.392 175.706 176.094 0.007 0.000 1.035 68 V CA -0.363 61.951 62.300 0.023 0.000 0.873 68 V CB 1.457 33.406 31.823 0.210 0.000 0.992 68 V HN 0.776 nan 8.190 nan 0.000 0.428 69 S N 2.521 118.106 115.700 -0.191 0.000 2.656 69 S HA 1.034 5.506 4.470 0.003 0.000 0.273 69 S C -0.341 173.825 174.600 -0.725 0.000 1.168 69 S CA -0.078 57.833 58.200 -0.482 0.000 0.817 69 S CB 2.227 65.195 63.200 -0.387 0.000 1.146 69 S HN 1.686 nan 8.310 nan 0.000 0.475 70 G N -0.451 107.553 108.800 -1.326 0.000 2.356 70 G HA2 0.482 4.443 3.960 0.003 0.000 0.281 70 G HA3 0.482 4.443 3.960 0.003 0.000 0.281 70 G C -2.588 171.834 174.900 -0.797 0.000 1.246 70 G CA -0.652 43.998 45.100 -0.749 0.000 0.889 70 G HN 0.731 nan 8.290 nan 0.000 0.486 71 Y N 0.003 120.261 120.300 -0.069 0.000 2.512 71 Y HA 0.694 5.246 4.550 0.003 0.000 0.348 71 Y C 0.433 176.499 175.900 0.277 0.000 0.990 71 Y CA -0.271 57.887 58.100 0.097 0.000 1.033 71 Y CB 2.708 41.182 38.460 0.023 0.000 1.259 71 Y HN 0.727 nan 8.280 nan 0.000 0.461 72 T N -0.577 114.219 114.554 0.404 0.000 2.841 72 T HA 0.940 5.291 4.350 0.003 0.000 0.283 72 T C -0.212 174.616 174.700 0.213 0.000 1.000 72 T CA -0.597 61.680 62.100 0.295 0.000 0.977 72 T CB 1.670 70.681 68.868 0.239 0.000 0.979 72 T HN 1.064 nan 8.240 nan 0.000 0.446 73 G N 1.507 110.404 108.800 0.161 0.000 2.559 73 G HA2 0.451 4.412 3.960 0.003 0.000 0.291 73 G HA3 0.451 4.412 3.960 0.003 0.000 0.291 73 G C -1.506 173.443 174.900 0.083 0.000 1.424 73 G CA -1.145 44.021 45.100 0.110 0.000 0.786 73 G HN 0.895 nan 8.290 nan 0.000 0.485 74 N N -0.956 117.780 118.700 0.059 0.000 2.513 74 N HA 0.427 5.169 4.740 0.003 0.000 0.268 74 N C -0.628 174.887 175.510 0.009 0.000 1.180 74 N CA 0.148 53.230 53.050 0.053 0.000 0.948 74 N CB 1.276 39.787 38.487 0.040 0.000 1.083 74 N HN 0.337 nan 8.380 nan 0.000 0.455 75 V N 2.885 122.810 119.914 0.018 0.000 2.532 75 V HA 0.224 4.346 4.120 0.003 0.000 0.294 75 V C -0.116 176.028 176.094 0.085 0.000 1.036 75 V CA -0.386 61.842 62.300 -0.119 0.000 0.876 75 V CB 0.935 32.425 31.823 -0.555 0.000 1.012 75 V HN 1.024 nan 8.190 nan 0.000 0.432 76 S N 3.156 118.918 115.700 0.103 0.000 3.427 76 S HA -0.149 4.322 4.470 0.003 0.000 0.373 76 S C 1.269 176.025 174.600 0.260 0.000 0.973 76 S CA 1.286 59.611 58.200 0.209 0.000 1.218 76 S CB -1.510 61.883 63.200 0.323 0.000 0.912 76 S HN 2.791 nan 8.310 nan 0.000 0.483 77 G N -1.082 107.793 108.800 0.126 0.000 2.175 77 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 77 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 77 G C -0.144 174.619 174.900 -0.228 0.000 0.982 77 G CA 0.266 45.339 45.100 -0.045 0.000 0.641 77 G HN 1.150 nan 8.290 nan 0.000 0.527 78 Y N -0.799 119.582 120.300 0.135 0.000 2.462 78 Y HA 0.594 5.145 4.550 0.003 0.000 0.346 78 Y C 0.270 176.250 175.900 0.133 0.000 0.976 78 Y CA -1.156 57.039 58.100 0.159 0.000 1.044 78 Y CB 2.409 41.028 38.460 0.266 0.000 1.230 78 Y HN 0.052 nan 8.280 nan 0.000 0.455 79 V N 5.112 125.179 119.914 0.256 0.000 2.364 79 V HA 0.534 4.656 4.120 0.003 0.000 0.272 79 V C -0.156 176.084 176.094 0.243 0.000 1.036 79 V CA -0.472 61.943 62.300 0.191 0.000 0.880 79 V CB 0.574 32.474 31.823 0.128 0.000 0.991 79 V HN 0.625 nan 8.190 nan 0.000 0.460 80 V N 3.223 123.272 119.914 0.226 0.000 3.156 80 V HA 0.658 4.779 4.120 0.003 0.000 0.310 80 V C -0.357 175.872 176.094 0.225 0.000 1.234 80 V CA -1.021 61.430 62.300 0.251 0.000 1.065 80 V CB 2.099 34.108 31.823 0.310 0.000 1.088 80 V HN 0.300 nan 8.190 nan 0.000 0.451 81 V N 2.081 122.142 119.914 0.246 0.000 2.405 81 V HA 0.349 4.470 4.120 0.003 0.000 0.264 81 V C 1.380 177.611 176.094 0.228 0.000 1.048 81 V CA 0.013 62.482 62.300 0.283 0.000 0.966 81 V CB 0.045 32.047 31.823 0.298 0.000 1.015 81 V HN 0.885 nan 8.190 nan 0.000 0.477 82 R N 2.362 122.993 120.500 0.217 0.000 2.246 82 R HA 0.186 4.528 4.340 0.003 0.000 0.199 82 R C 0.700 177.093 176.300 0.155 0.000 0.984 82 R CA 0.330 56.514 56.100 0.139 0.000 1.015 82 R CB 0.477 30.827 30.300 0.083 0.000 0.930 82 R HN 0.586 nan 8.270 nan 0.000 0.475 83 S N 0.032 115.859 115.700 0.211 0.000 2.537 83 S HA 0.519 4.991 4.470 0.003 0.000 0.270 83 S C -2.007 172.694 174.600 0.169 0.000 1.142 83 S CA -0.761 57.541 58.200 0.169 0.000 0.870 83 S CB 1.294 64.583 63.200 0.148 0.000 1.112 83 S HN -0.056 nan 8.310 nan 0.000 0.466 84 L N 2.669 123.968 121.223 0.127 0.000 2.401 84 L HA 0.775 5.116 4.340 0.003 0.000 0.266 84 L C -0.504 176.369 176.870 0.006 0.000 0.991 84 L CA -0.019 54.856 54.840 0.058 0.000 0.818 84 L CB 2.067 44.221 42.059 0.159 0.000 1.321 84 L HN 0.837 nan 8.230 nan 0.000 0.413 85 T N 2.988 117.412 114.554 -0.218 0.000 2.971 85 T HA 0.615 4.967 4.350 0.003 0.000 0.304 85 T C -1.159 173.353 174.700 -0.314 0.000 1.038 85 T CA -0.208 61.805 62.100 -0.145 0.000 1.007 85 T CB 0.839 69.627 68.868 -0.134 0.000 1.055 85 T HN 0.102 nan 8.240 nan 0.000 0.451 86 F N 2.546 122.630 119.950 0.224 0.000 2.460 86 F HA 0.514 5.042 4.527 0.002 0.000 0.341 86 F C 0.380 176.345 175.800 0.276 0.000 1.130 86 F CA -0.997 57.160 58.000 0.261 0.000 0.962 86 F CB 1.565 40.730 39.000 0.276 0.000 1.171 86 F HN 0.251 nan 8.300 nan 0.000 0.436 87 K N 3.161 123.737 120.400 0.295 0.000 2.265 87 K HA 0.500 4.822 4.320 0.003 0.000 0.267 87 K C -0.059 176.657 176.600 0.193 0.000 0.994 87 K CA -0.351 56.057 56.287 0.202 0.000 0.860 87 K CB 1.066 33.615 32.500 0.083 0.000 1.099 87 K HN 0.775 nan 8.250 nan 0.000 0.448 88 T N 0.068 114.735 114.554 0.188 0.000 2.880 88 T HA 0.141 4.492 4.350 0.003 0.000 0.279 88 T C 1.229 175.884 174.700 -0.075 0.000 0.990 88 T CA -0.622 61.523 62.100 0.075 0.000 0.938 88 T CB 0.718 69.688 68.868 0.170 0.000 1.206 88 T HN 0.682 nan 8.240 nan 0.000 0.573 89 N N 0.245 118.783 118.700 -0.269 0.000 2.512 89 N HA -0.069 4.673 4.740 0.003 0.000 0.183 89 N C 1.106 176.551 175.510 -0.109 0.000 1.073 89 N CA 0.618 53.517 53.050 -0.252 0.000 0.911 89 N CB -0.164 38.057 38.487 -0.442 0.000 0.964 89 N HN 0.553 nan 8.380 nan 0.000 0.447 90 K N 0.152 120.515 120.400 -0.060 0.000 2.262 90 K HA 0.114 4.436 4.320 0.003 0.000 0.200 90 K C 0.731 177.308 176.600 -0.037 0.000 1.058 90 K CA 0.594 56.869 56.287 -0.020 0.000 0.974 90 K CB 0.696 33.210 32.500 0.024 0.000 0.910 90 K HN 0.441 nan 8.250 nan 0.000 0.484 91 K N -0.224 120.148 120.400 -0.047 0.000 2.614 91 K HA 0.288 4.610 4.320 0.003 0.000 0.293 91 K C -1.314 175.173 176.600 -0.187 0.000 1.045 91 K CA -0.736 55.456 56.287 -0.159 0.000 0.880 91 K CB 1.475 33.802 32.500 -0.288 0.000 1.552 91 K HN -0.288 nan 8.250 nan 0.000 0.404 92 T N 1.338 115.734 114.554 -0.263 0.000 2.797 92 T HA 0.475 4.827 4.350 0.003 0.000 0.279 92 T C -1.556 172.955 174.700 -0.316 0.000 0.991 92 T CA -0.364 61.641 62.100 -0.159 0.000 0.979 92 T CB 0.222 69.035 68.868 -0.091 0.000 0.943 92 T HN 0.351 nan 8.240 nan 0.000 0.444 93 Y N 1.461 121.830 120.300 0.114 0.000 2.328 93 Y HA 0.625 5.177 4.550 0.003 0.000 0.336 93 Y C 0.888 176.784 175.900 -0.008 0.000 0.960 93 Y CA -0.287 57.911 58.100 0.164 0.000 1.134 93 Y CB 1.639 40.307 38.460 0.347 0.000 1.166 93 Y HN 1.092 nan 8.280 nan 0.000 0.464 94 G N 3.375 111.923 108.800 -0.421 0.000 2.483 94 G HA2 -0.089 3.872 3.960 0.003 0.000 0.521 94 G HA3 -0.089 3.872 3.960 0.003 0.000 0.521 94 G C -2.992 171.623 174.900 -0.476 0.000 1.278 94 G CA -1.416 43.043 45.100 -1.068 0.000 0.965 94 G HN 0.514 nan 8.290 nan 0.000 0.504 95 P HA 0.386 nan 4.420 nan 0.000 0.266 95 P C -1.349 175.593 177.300 -0.597 0.000 1.195 95 P CA 0.420 63.293 63.100 -0.379 0.000 0.768 95 P CB 0.230 31.820 31.700 -0.183 0.000 0.838 96 Y N 1.062 121.248 120.300 -0.190 0.000 2.350 96 Y HA 0.574 5.126 4.550 0.002 0.000 0.338 96 Y C 1.220 176.847 175.900 -0.455 0.000 0.961 96 Y CA 0.486 58.267 58.100 -0.531 0.000 1.100 96 Y CB 1.919 40.142 38.460 -0.396 0.000 1.179 96 Y HN 0.928 nan 8.280 nan 0.000 0.454 97 G N 0.558 109.066 108.800 -0.487 0.000 2.416 97 G HA2 -0.017 3.944 3.960 0.003 0.000 0.203 97 G HA3 -0.017 3.944 3.960 0.003 0.000 0.203 97 G C -1.943 172.947 174.900 -0.016 0.000 1.227 97 G CA -0.761 44.324 45.100 -0.025 0.000 1.041 97 G HN 0.575 nan 8.290 nan 0.000 0.546 98 V N 1.388 121.305 119.914 0.006 0.000 2.334 98 V HA 0.520 4.642 4.120 0.003 0.000 0.281 98 V C 1.086 177.075 176.094 -0.174 0.000 1.016 98 V CA 0.335 62.598 62.300 -0.063 0.000 0.832 98 V CB 1.139 32.938 31.823 -0.039 0.000 0.999 98 V HN 1.445 nan 8.190 nan 0.000 0.439 99 T N 0.599 114.967 114.554 -0.310 0.000 4.320 99 T HA 0.213 4.564 4.350 0.003 0.000 0.221 99 T C 0.386 174.485 174.700 -1.001 0.000 0.896 99 T CA -0.205 61.428 62.100 -0.780 0.000 0.928 99 T CB -0.626 67.871 68.868 -0.618 0.000 1.369 99 T HN 0.483 nan 8.240 nan 0.000 0.836 100 S N 0.431 115.780 115.700 -0.584 0.000 2.513 100 S HA 0.892 5.364 4.470 0.003 0.000 0.299 100 S C 0.584 175.145 174.600 -0.066 0.000 1.087 100 S CA -0.276 57.738 58.200 -0.310 0.000 1.012 100 S CB 1.875 64.987 63.200 -0.147 0.000 1.044 100 S HN 1.084 nan 8.310 nan 0.000 0.485 101 G N 1.259 110.103 108.800 0.073 0.000 2.297 101 G HA2 0.114 4.076 3.960 0.003 0.000 0.209 101 G HA3 0.114 4.076 3.960 0.003 0.000 0.209 101 G C -0.395 174.673 174.900 0.279 0.000 1.267 101 G CA -0.262 44.947 45.100 0.182 0.000 1.127 101 G HN 1.123 nan 8.290 nan 0.000 0.498 102 T N 2.039 116.732 114.554 0.231 0.000 2.837 102 T HA 0.754 5.105 4.350 0.003 0.000 0.285 102 T C -2.115 172.634 174.700 0.081 0.000 0.984 102 T CA -0.678 61.516 62.100 0.157 0.000 1.049 102 T CB 2.147 71.075 68.868 0.100 0.000 0.947 102 T HN 0.590 nan 8.240 nan 0.000 0.472 103 P HA 0.520 nan 4.420 nan 0.000 0.278 103 P C -1.144 176.063 177.300 -0.155 0.000 1.266 103 P CA -0.554 62.258 63.100 -0.480 0.000 0.807 103 P CB 0.616 31.924 31.700 -0.654 0.000 1.094 104 F N -1.698 118.103 119.950 -0.249 0.000 2.654 104 F HA 0.662 5.190 4.527 0.002 0.000 0.308 104 F C -1.580 174.145 175.800 -0.124 0.000 1.108 104 F CA -1.006 56.912 58.000 -0.136 0.000 0.957 104 F CB 1.666 40.614 39.000 -0.087 0.000 1.309 104 F HN 0.376 nan 8.300 nan 0.000 0.446 105 N N 2.439 121.189 118.700 0.084 0.000 2.431 105 N HA 0.454 5.195 4.740 0.003 0.000 0.275 105 N C -2.590 172.983 175.510 0.104 0.000 1.091 105 N CA -0.542 52.517 53.050 0.014 0.000 0.922 105 N CB 2.211 40.642 38.487 -0.093 0.000 1.666 105 N HN 1.023 nan 8.380 nan 0.000 0.484 106 L N 2.545 123.843 121.223 0.126 0.000 2.384 106 L HA 0.592 4.933 4.340 0.003 0.000 0.261 106 L C -2.682 174.243 176.870 0.092 0.000 1.024 106 L CA -1.325 53.579 54.840 0.107 0.000 0.899 106 L CB 1.360 43.497 42.059 0.130 0.000 1.243 106 L HN 0.420 nan 8.230 nan 0.000 0.449 107 P HA 0.371 nan 4.420 nan 0.000 0.288 107 P C -0.904 176.442 177.300 0.077 0.000 1.267 107 P CA -0.204 62.935 63.100 0.065 0.000 0.815 107 P CB 1.751 33.476 31.700 0.041 0.000 0.989 108 I N 2.194 122.824 120.570 0.099 0.000 2.418 108 I HA 0.245 4.417 4.170 0.003 0.000 0.287 108 I C 1.451 177.633 176.117 0.109 0.000 1.008 108 I CA -0.339 61.026 61.300 0.107 0.000 1.104 108 I CB 2.330 40.417 38.000 0.146 0.000 1.264 108 I HN 0.391 nan 8.210 nan 0.000 0.438 109 E N 4.752 125.003 120.200 0.084 0.000 2.216 109 E HA 0.105 4.456 4.350 0.003 0.000 0.192 109 E C 0.269 176.919 176.600 0.084 0.000 0.973 109 E CA 0.368 56.815 56.400 0.078 0.000 0.851 109 E CB 0.590 30.322 29.700 0.053 0.000 0.804 109 E HN 0.642 nan 8.360 nan 0.000 0.477 110 N N -0.990 117.755 118.700 0.075 0.000 2.452 110 N HA 0.367 5.108 4.740 0.003 0.000 0.277 110 N C -0.906 174.637 175.510 0.054 0.000 1.078 110 N CA 0.331 53.417 53.050 0.059 0.000 0.947 110 N CB 1.806 40.316 38.487 0.038 0.000 1.655 110 N HN 0.247 nan 8.380 nan 0.000 0.490 111 G N 1.249 110.073 108.800 0.039 0.000 2.373 111 G HA2 0.067 4.029 3.960 0.003 0.000 0.634 111 G HA3 0.067 4.029 3.960 0.003 0.000 0.634 111 G C -2.007 172.929 174.900 0.059 0.000 1.267 111 G CA -0.803 44.320 45.100 0.038 0.000 1.008 111 G HN 0.522 nan 8.290 nan 0.000 0.497 112 L N -0.710 120.562 121.223 0.081 0.000 2.465 112 L HA 0.619 4.961 4.340 0.003 0.000 0.257 112 L C -0.035 176.925 176.870 0.151 0.000 0.988 112 L CA -0.986 53.932 54.840 0.130 0.000 0.827 112 L CB 2.349 44.471 42.059 0.105 0.000 1.397 112 L HN 0.603 nan 8.230 nan 0.000 0.410 113 I N 2.098 122.783 120.570 0.191 0.000 2.416 113 I HA 0.115 4.286 4.170 0.003 0.000 0.288 113 I C 0.817 177.052 176.117 0.198 0.000 1.051 113 I CA -0.159 61.231 61.300 0.151 0.000 1.375 113 I CB 1.315 39.399 38.000 0.140 0.000 1.407 113 I HN 0.459 nan 8.210 nan 0.000 0.516 114 V N 2.340 122.368 119.914 0.191 0.000 3.253 114 V HA 0.698 4.820 4.120 0.003 0.000 0.320 114 V C 0.345 176.586 176.094 0.245 0.000 1.442 114 V CA 0.053 62.496 62.300 0.238 0.000 1.097 114 V CB -0.075 31.840 31.823 0.152 0.000 1.008 114 V HN 0.861 nan 8.190 nan 0.000 0.463 115 G N -0.302 108.657 108.800 0.265 0.000 2.387 115 G HA2 0.575 4.536 3.960 0.003 0.000 0.294 115 G HA3 0.575 4.536 3.960 0.003 0.000 0.294 115 G C -1.935 173.195 174.900 0.383 0.000 1.509 115 G CA -0.606 44.687 45.100 0.322 0.000 0.806 115 G HN 0.090 nan 8.290 nan 0.000 0.546 116 F N 0.426 120.807 119.950 0.718 0.000 2.576 116 F HA 0.732 5.260 4.527 0.003 0.000 0.313 116 F C 0.386 176.546 175.800 0.600 0.000 1.078 116 F CA -0.700 57.724 58.000 0.705 0.000 0.921 116 F CB 3.031 42.524 39.000 0.821 0.000 1.232 116 F HN 0.694 nan 8.300 nan 0.000 0.459 117 K N 1.033 121.703 120.400 0.449 0.000 2.466 117 K HA 1.005 5.327 4.320 0.003 0.000 0.260 117 K C -0.678 175.500 176.600 -0.703 0.000 1.011 117 K CA -1.025 55.160 56.287 -0.169 0.000 0.871 117 K CB 2.766 35.281 32.500 0.026 0.000 1.404 117 K HN 0.838 nan 8.250 nan 0.000 0.450 118 G N -0.234 107.698 108.800 -1.447 0.000 2.455 118 G HA2 0.328 4.290 3.960 0.003 0.000 0.223 118 G HA3 0.328 4.290 3.960 0.003 0.000 0.223 118 G C -1.628 172.646 174.900 -1.044 0.000 1.226 118 G CA -0.273 44.200 45.100 -1.045 0.000 0.948 118 G HN 0.657 nan 8.290 nan 0.000 0.478 119 S N -0.916 114.323 115.700 -0.767 0.000 2.543 119 S HA 0.706 5.178 4.470 0.003 0.000 0.273 119 S C -1.526 172.976 174.600 -0.163 0.000 1.152 119 S CA -0.555 57.409 58.200 -0.394 0.000 0.910 119 S CB 0.984 63.818 63.200 -0.612 0.000 1.105 119 S HN 0.743 nan 8.310 nan 0.000 0.465 120 I N 3.623 124.166 120.570 -0.046 0.000 2.499 120 I HA 0.540 4.712 4.170 0.003 0.000 0.288 120 I C 0.826 176.688 176.117 -0.425 0.000 1.048 120 I CA -0.589 60.614 61.300 -0.161 0.000 1.062 120 I CB 2.088 40.007 38.000 -0.136 0.000 1.238 120 I HN 0.768 nan 8.210 nan 0.000 0.426 121 G N 3.357 111.853 108.800 -0.507 0.000 2.930 121 G HA2 0.066 4.028 3.960 0.003 0.000 0.209 121 G HA3 0.066 4.028 3.960 0.003 0.000 0.209 121 G C 0.418 174.846 174.900 -0.787 0.000 2.018 121 G CA 0.402 44.974 45.100 -0.880 0.000 0.751 121 G HN 0.419 nan 8.290 nan 0.000 0.770 122 Y N -0.449 119.344 120.300 -0.844 0.000 2.314 122 Y HA 0.215 4.766 4.550 0.002 0.000 0.293 122 Y C 0.896 176.140 175.900 -1.093 0.000 1.129 122 Y CA -0.343 57.121 58.100 -1.059 0.000 1.201 122 Y CB 0.121 37.517 38.460 -1.773 0.000 0.999 122 Y HN 0.174 nan 8.280 nan 0.000 0.541 123 W N -1.740 119.591 121.300 0.053 0.000 3.055 123 W HA 0.383 5.044 4.660 0.002 0.000 0.340 123 W C -1.000 175.484 176.519 -0.059 0.000 1.180 123 W CA -1.697 55.658 57.345 0.017 0.000 1.077 123 W CB 0.462 29.992 29.460 0.117 0.000 1.479 123 W HN -0.472 nan 8.180 nan 0.000 0.593 124 L N 2.755 124.102 121.223 0.206 0.000 2.407 124 L HA 0.115 4.457 4.340 0.003 0.000 0.282 124 L C 1.010 177.970 176.870 0.151 0.000 1.110 124 L CA 0.858 55.754 54.840 0.093 0.000 0.863 124 L CB -0.413 41.672 42.059 0.043 0.000 1.207 124 L HN 0.267 nan 8.230 nan 0.000 0.454 125 D N 4.415 124.865 120.400 0.084 0.000 2.123 125 D HA -0.079 4.562 4.640 0.003 0.000 0.200 125 D C -0.424 176.047 176.300 0.285 0.000 0.976 125 D CA 1.712 55.829 54.000 0.194 0.000 0.831 125 D CB 0.195 41.121 40.800 0.210 0.000 0.974 125 D HN 0.616 nan 8.370 nan 0.000 0.469 126 Y N -1.298 119.084 120.300 0.136 0.000 2.702 126 Y HA 0.444 4.995 4.550 0.002 0.000 0.336 126 Y C -1.623 174.386 175.900 0.181 0.000 1.203 126 Y CA -1.955 56.208 58.100 0.106 0.000 1.072 126 Y CB 0.487 38.940 38.460 -0.012 0.000 1.327 126 Y HN -0.141 nan 8.280 nan 0.000 0.456 127 F N -0.950 119.030 119.950 0.050 0.000 2.693 127 F HA 0.916 5.444 4.527 0.001 0.000 0.309 127 F C -1.537 174.267 175.800 0.006 0.000 1.129 127 F CA -1.186 56.797 58.000 -0.028 0.000 0.948 127 F CB 1.657 40.637 39.000 -0.033 0.000 1.315 127 F HN 0.592 nan 8.300 nan 0.000 0.447 128 S N 1.806 117.494 115.700 -0.020 0.000 2.632 128 S HA 0.831 5.303 4.470 0.003 0.000 0.289 128 S C -1.072 173.550 174.600 0.037 0.000 1.115 128 S CA -0.922 57.184 58.200 -0.158 0.000 0.889 128 S CB 1.980 65.080 63.200 -0.168 0.000 1.116 128 S HN 0.684 nan 8.310 nan 0.000 0.486 129 M N 1.745 121.300 119.600 -0.075 0.000 2.464 129 M HA 0.464 4.946 4.480 0.003 0.000 0.308 129 M C -1.764 174.487 176.300 -0.081 0.000 1.127 129 M CA -0.522 54.751 55.300 -0.045 0.000 0.913 129 M CB 1.671 34.238 32.600 -0.055 0.000 1.689 129 M HN 0.588 nan 8.290 nan 0.000 0.445 130 Y N 2.836 123.095 120.300 -0.068 0.000 2.316 130 Y HA 0.517 5.069 4.550 0.003 0.000 0.331 130 Y C -0.344 175.545 175.900 -0.018 0.000 1.083 130 Y CA -0.108 57.976 58.100 -0.028 0.000 1.206 130 Y CB 0.652 39.112 38.460 0.000 0.000 1.195 130 Y HN 0.452 nan 8.280 nan 0.000 0.497 131 L N 2.936 124.227 121.223 0.113 0.000 2.365 131 L HA 0.709 5.051 4.340 0.003 0.000 0.273 131 L C -0.211 176.708 176.870 0.083 0.000 1.000 131 L CA -0.603 54.289 54.840 0.086 0.000 0.819 131 L CB 2.068 44.155 42.059 0.046 0.000 1.284 131 L HN 0.615 nan 8.230 nan 0.000 0.418 132 S N 1.809 117.557 115.700 0.079 0.000 2.588 132 S HA 0.688 5.160 4.470 0.003 0.000 0.269 132 S C -0.964 173.663 174.600 0.045 0.000 1.157 132 S CA -0.594 57.642 58.200 0.059 0.000 0.824 132 S CB 1.352 64.591 63.200 0.064 0.000 1.126 132 S HN 0.448 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.240 121.223 0.028 0.000 2.949 133 L HA 0.000 4.342 4.340 0.003 0.000 0.249 133 L CA 0.000 54.849 54.840 0.014 0.000 0.813 133 L CB 0.000 42.063 42.059 0.007 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502