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 1uh1_1_E 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 0.000 174.951 174.900 0.086 0.000 0.946 1 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 2 K N 0.322 120.792 120.400 0.117 0.000 2.258 2 K HA 0.664 4.984 4.320 0.000 0.000 0.284 2 K C 0.484 177.155 176.600 0.119 0.000 1.051 2 K CA -0.186 56.215 56.287 0.191 0.000 0.923 2 K CB 1.006 33.684 32.500 0.298 0.000 1.046 2 K HN 0.805 nan 8.250 nan 0.000 0.474 3 A N 4.016 126.896 122.820 0.101 0.000 2.351 3 A HA 0.502 4.822 4.320 0.000 0.000 0.257 3 A C -0.628 177.028 177.584 0.120 0.000 1.087 3 A CA -0.440 51.621 52.037 0.041 0.000 0.798 3 A CB -0.069 18.958 19.000 0.045 0.000 1.033 3 A HN 0.733 nan 8.150 nan 0.000 0.488 4 F N -0.907 118.995 119.950 -0.080 0.000 2.613 4 F HA 0.746 5.273 4.527 0.000 0.000 0.310 4 F C -1.148 174.648 175.800 -0.005 0.000 1.085 4 F CA -1.299 56.626 58.000 -0.126 0.000 0.945 4 F CB 1.894 40.520 39.000 -0.622 0.000 1.298 4 F HN 0.450 nan 8.300 nan 0.000 0.455 5 D N 1.444 121.963 120.400 0.200 0.000 2.365 5 D HA 0.252 4.892 4.640 0.000 0.000 0.235 5 D C -0.439 176.075 176.300 0.357 0.000 1.368 5 D CA -0.266 53.863 54.000 0.215 0.000 1.001 5 D CB 0.958 41.851 40.800 0.154 0.000 1.364 5 D HN 0.533 nan 8.370 nan 0.000 0.577 6 D N 2.609 123.309 120.400 0.501 0.000 2.264 6 D HA 0.171 4.811 4.640 0.000 0.000 0.208 6 D C 1.375 177.796 176.300 0.200 0.000 0.966 6 D CA 1.508 55.778 54.000 0.449 0.000 0.864 6 D CB 0.040 41.197 40.800 0.596 0.000 0.933 6 D HN 0.710 nan 8.370 nan 0.000 0.499 7 G N 0.134 108.906 108.800 -0.047 0.000 2.615 7 G HA2 0.093 4.053 3.960 0.000 0.000 0.218 7 G HA3 0.093 4.053 3.960 0.000 0.000 0.218 7 G C -0.534 173.807 174.900 -0.931 0.000 1.339 7 G CA -0.284 44.532 45.100 -0.473 0.000 0.884 7 G HN 0.536 nan 8.290 nan 0.000 0.559 8 A N -0.874 121.376 122.820 -0.949 0.000 2.340 8 A HA 0.989 5.309 4.320 0.000 0.000 0.331 8 A C -0.628 176.414 177.584 -0.903 0.000 1.140 8 A CA -0.236 51.354 52.037 -0.744 0.000 0.801 8 A CB 1.077 19.790 19.000 -0.478 0.000 1.234 8 A HN 1.375 nan 8.150 nan 0.000 0.469 9 F N -0.933 118.810 119.950 -0.346 0.000 2.922 9 F HA 0.476 5.003 4.527 0.000 0.000 0.345 9 F C 1.587 177.334 175.800 -0.089 0.000 1.209 9 F CA -0.213 57.639 58.000 -0.247 0.000 1.018 9 F CB 0.929 39.757 39.000 -0.288 0.000 1.472 9 F HN 0.465 nan 8.300 nan 0.000 0.521 10 T N -0.419 114.249 114.554 0.189 0.000 2.985 10 T HA 0.432 4.782 4.350 0.000 0.000 0.266 10 T C 0.480 175.298 174.700 0.196 0.000 1.076 10 T CA 1.061 63.250 62.100 0.148 0.000 1.135 10 T CB -0.118 68.838 68.868 0.147 0.000 0.890 10 T HN 0.855 nan 8.240 nan 0.000 0.480 11 G N 0.025 108.945 108.800 0.200 0.000 2.340 11 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 11 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 11 G C -2.130 172.831 174.900 0.103 0.000 1.291 11 G CA -1.036 44.182 45.100 0.197 0.000 0.841 11 G HN 0.207 nan 8.290 nan 0.000 0.500 12 I N 0.341 120.953 120.570 0.070 0.000 2.433 12 I HA 0.468 4.638 4.170 0.000 0.000 0.292 12 I C 0.972 177.007 176.117 -0.138 0.000 1.001 12 I CA -0.744 60.533 61.300 -0.037 0.000 1.119 12 I CB 2.474 40.528 38.000 0.090 0.000 1.289 12 I HN 0.597 nan 8.210 nan 0.000 0.438 13 R N 2.562 122.905 120.500 -0.262 0.000 2.164 13 R HA 0.256 4.596 4.340 0.000 0.000 0.198 13 R C 0.184 176.390 176.300 -0.157 0.000 1.028 13 R CA 0.311 56.282 56.100 -0.214 0.000 1.083 13 R CB 0.720 30.849 30.300 -0.285 0.000 1.026 13 R HN 0.609 nan 8.270 nan 0.000 0.514 14 E N 0.336 120.392 120.200 -0.240 0.000 2.372 14 E HA 0.375 4.725 4.350 0.000 0.000 0.279 14 E C -1.556 174.817 176.600 -0.378 0.000 0.946 14 E CA -0.501 55.737 56.400 -0.271 0.000 0.769 14 E CB 1.912 31.474 29.700 -0.230 0.000 1.230 14 E HN -0.037 nan 8.360 nan 0.000 0.442 15 I N 3.115 123.425 120.570 -0.434 0.000 2.466 15 I HA 0.367 4.537 4.170 0.000 0.000 0.289 15 I C -0.848 174.940 176.117 -0.548 0.000 1.026 15 I CA -0.914 60.037 61.300 -0.581 0.000 1.078 15 I CB 1.861 39.449 38.000 -0.688 0.000 1.249 15 I HN 0.339 nan 8.210 nan 0.000 0.429 16 N N 7.691 126.042 118.700 -0.582 0.000 2.524 16 N HA 0.541 5.281 4.740 0.000 0.000 0.261 16 N C -1.215 174.017 175.510 -0.462 0.000 0.998 16 N CA -0.452 52.328 53.050 -0.450 0.000 0.915 16 N CB 2.255 40.528 38.487 -0.358 0.000 1.187 16 N HN 0.368 nan 8.380 nan 0.000 0.507 17 L N -0.470 120.534 121.223 -0.365 0.000 2.283 17 L HA 0.861 5.201 4.340 0.000 0.000 0.259 17 L C 0.136 176.927 176.870 -0.130 0.000 1.027 17 L CA -0.928 53.777 54.840 -0.224 0.000 0.828 17 L CB 1.528 43.519 42.059 -0.112 0.000 1.380 17 L HN 0.349 nan 8.230 nan 0.000 0.425 18 S N -0.580 115.084 115.700 -0.060 0.000 2.599 18 S HA 0.936 5.406 4.470 0.000 0.000 0.287 18 S C -1.101 173.592 174.600 0.155 0.000 1.105 18 S CA -0.446 57.769 58.200 0.024 0.000 0.899 18 S CB 1.662 64.838 63.200 -0.041 0.000 1.100 18 S HN 1.302 nan 8.310 nan 0.000 0.482 19 Y N -0.947 119.448 120.300 0.159 0.000 2.705 19 Y HA 0.687 5.237 4.550 0.000 0.000 0.332 19 Y C -1.409 174.769 175.900 0.463 0.000 1.221 19 Y CA -1.184 57.104 58.100 0.313 0.000 1.059 19 Y CB 0.977 39.560 38.460 0.205 0.000 1.298 19 Y HN 0.819 nan 8.280 nan 0.000 0.459 20 N N 1.022 119.966 118.700 0.408 0.000 2.410 20 N HA 0.206 4.946 4.740 0.000 0.000 0.287 20 N C -0.592 175.068 175.510 0.249 0.000 1.044 20 N CA -0.662 52.484 53.050 0.160 0.000 0.881 20 N CB 1.963 40.531 38.487 0.135 0.000 1.405 20 N HN 0.928 nan 8.380 nan 0.000 0.490 21 K N 1.752 122.272 120.400 0.199 0.000 2.574 21 K HA -0.012 4.308 4.320 0.000 0.000 0.193 21 K C 0.555 177.221 176.600 0.111 0.000 1.035 21 K CA 0.911 57.331 56.287 0.222 0.000 0.982 21 K CB 0.429 33.048 32.500 0.197 0.000 0.795 21 K HN 0.579 nan 8.250 nan 0.000 0.491 22 E N 0.505 120.754 120.200 0.081 0.000 2.399 22 E HA -0.026 4.324 4.350 0.000 0.000 0.205 22 E C 1.188 177.787 176.600 -0.002 0.000 0.906 22 E CA 0.836 57.256 56.400 0.033 0.000 0.998 22 E CB 0.743 30.459 29.700 0.026 0.000 1.002 22 E HN 0.481 nan 8.360 nan 0.000 0.501 23 T N -1.289 113.271 114.554 0.010 0.000 3.507 23 T HA 0.670 5.020 4.350 0.000 0.000 0.197 23 T C 0.707 175.296 174.700 -0.186 0.000 0.847 23 T CA 0.232 62.241 62.100 -0.152 0.000 1.531 23 T CB 0.384 69.187 68.868 -0.109 0.000 1.834 23 T HN 0.071 nan 8.240 nan 0.000 0.433 24 A N -0.182 122.588 122.820 -0.084 0.000 3.251 24 A HA 0.638 4.958 4.320 0.000 0.000 0.303 24 A C -1.400 176.364 177.584 0.299 0.000 1.144 24 A CA -0.851 51.205 52.037 0.032 0.000 0.606 24 A CB 0.066 18.970 19.000 -0.160 0.000 1.494 24 A HN 0.498 nan 8.150 nan 0.000 0.653 25 I N 1.580 122.291 120.570 0.235 0.000 2.529 25 I HA 0.347 4.517 4.170 0.000 0.000 0.284 25 I C 1.296 177.433 176.117 0.034 0.000 1.082 25 I CA 1.011 62.419 61.300 0.180 0.000 1.406 25 I CB 0.268 38.324 38.000 0.093 0.000 1.405 25 I HN 0.856 nan 8.210 nan 0.000 0.548 26 G N 6.154 114.727 108.800 -0.378 0.000 2.543 26 G HA2 0.070 4.030 3.960 0.000 0.000 0.221 26 G HA3 0.070 4.030 3.960 0.000 0.000 0.221 26 G C 0.114 174.663 174.900 -0.585 0.000 1.902 26 G CA -0.081 44.342 45.100 -1.127 0.000 0.838 26 G HN 0.559 nan 8.290 nan 0.000 0.650 27 D N -0.324 119.777 120.400 -0.499 0.000 2.354 27 D HA 0.500 5.140 4.640 0.000 0.000 0.247 27 D C -1.457 174.794 176.300 -0.082 0.000 1.138 27 D CA 0.241 54.095 54.000 -0.242 0.000 0.958 27 D CB 2.221 42.894 40.800 -0.210 0.000 1.144 27 D HN 0.029 nan 8.370 nan 0.000 0.458 28 F N 0.747 120.534 119.950 -0.272 0.000 2.605 28 F HA 0.207 4.734 4.527 0.000 0.000 0.320 28 F C -1.287 174.333 175.800 -0.300 0.000 1.159 28 F CA -0.471 57.361 58.000 -0.280 0.000 0.999 28 F CB 1.692 40.531 39.000 -0.270 0.000 1.258 28 F HN 0.028 nan 8.300 nan 0.000 0.464 29 Q N 5.210 124.539 119.800 -0.784 0.000 2.352 29 Q HA 0.608 4.948 4.340 0.000 0.000 0.270 29 Q C -2.298 173.265 176.000 -0.729 0.000 1.006 29 Q CA -0.530 54.906 55.803 -0.611 0.000 0.880 29 Q CB 2.746 31.216 28.738 -0.446 0.000 1.392 29 Q HN 0.568 nan 8.270 nan 0.000 0.401 30 V N 2.229 121.811 119.914 -0.555 0.000 2.823 30 V HA 0.567 4.687 4.120 0.000 0.000 0.312 30 V C -0.383 175.378 176.094 -0.554 0.000 1.072 30 V CA -0.810 61.099 62.300 -0.652 0.000 0.937 30 V CB 2.191 33.520 31.823 -0.822 0.000 1.013 30 V HN 0.580 nan 8.190 nan 0.000 0.430 31 V N 4.557 124.160 119.914 -0.519 0.000 2.294 31 V HA 0.410 4.530 4.120 0.000 0.000 0.272 31 V C -0.634 175.230 176.094 -0.384 0.000 1.027 31 V CA -0.512 61.582 62.300 -0.343 0.000 0.823 31 V CB 0.377 32.044 31.823 -0.259 0.000 1.030 31 V HN 0.720 nan 8.190 nan 0.000 0.457 32 Y N 2.026 122.168 120.300 -0.264 0.000 2.340 32 Y HA 0.438 4.988 4.550 0.000 0.000 0.327 32 Y C 0.553 176.301 175.900 -0.253 0.000 1.321 32 Y CA -0.705 57.201 58.100 -0.322 0.000 1.433 32 Y CB 0.662 38.690 38.460 -0.720 0.000 1.373 32 Y HN 0.603 nan 8.280 nan 0.000 0.538 33 D N 0.545 120.900 120.400 -0.075 0.000 2.256 33 D HA 0.368 5.008 4.640 0.000 0.000 0.240 33 D C -1.763 174.585 176.300 0.079 0.000 1.062 33 D CA -0.477 53.424 54.000 -0.165 0.000 0.832 33 D CB 0.971 41.414 40.800 -0.595 0.000 1.135 33 D HN 0.337 nan 8.370 nan 0.000 0.484 34 L N 4.291 125.591 121.223 0.128 0.000 2.356 34 L HA 0.454 4.794 4.340 0.000 0.000 0.264 34 L C -0.670 176.267 176.870 0.112 0.000 1.029 34 L CA -0.270 54.664 54.840 0.158 0.000 0.897 34 L CB -0.281 41.894 42.059 0.193 0.000 1.256 34 L HN 0.667 nan 8.230 nan 0.000 0.444 35 N N 3.906 122.668 118.700 0.104 0.000 2.714 35 N HA -0.189 4.551 4.740 0.000 0.000 0.253 35 N C 0.985 176.565 175.510 0.116 0.000 1.024 35 N CA 0.823 53.932 53.050 0.098 0.000 0.726 35 N CB -1.032 37.492 38.487 0.061 0.000 0.908 35 N HN 1.123 nan 8.380 nan 0.000 0.542 36 G N -2.149 106.749 108.800 0.163 0.000 2.199 36 G HA2 -0.322 3.639 3.960 0.000 0.000 0.254 36 G HA3 -0.322 3.639 3.960 0.000 0.000 0.254 36 G C 0.078 175.061 174.900 0.138 0.000 0.982 36 G CA 0.401 45.610 45.100 0.183 0.000 0.632 36 G HN 0.539 nan 8.290 nan 0.000 0.529 37 S N 1.649 117.412 115.700 0.105 0.000 2.482 37 S HA 0.661 5.131 4.470 0.000 0.000 0.303 37 S C -2.575 172.068 174.600 0.071 0.000 1.091 37 S CA -1.040 57.212 58.200 0.086 0.000 1.057 37 S CB 2.507 65.762 63.200 0.093 0.000 1.031 37 S HN 0.124 nan 8.310 nan 0.000 0.485 38 P HA 0.156 nan 4.420 nan 0.000 0.268 38 P C -1.445 175.898 177.300 0.070 0.000 1.204 38 P CA 0.047 63.148 63.100 0.001 0.000 0.768 38 P CB 0.167 31.848 31.700 -0.032 0.000 0.842 39 Y N 3.348 123.611 120.300 -0.062 0.000 2.327 39 Y HA 0.359 4.909 4.550 0.000 0.000 0.325 39 Y C -0.883 174.971 175.900 -0.077 0.000 0.999 39 Y CA -0.979 57.101 58.100 -0.033 0.000 1.195 39 Y CB 1.153 39.626 38.460 0.022 0.000 1.132 39 Y HN 0.012 nan 8.280 nan 0.000 0.455 40 V N 7.041 126.718 119.914 -0.396 0.000 2.397 40 V HA 0.282 4.402 4.120 0.000 0.000 0.262 40 V C 1.032 176.968 176.094 -0.264 0.000 1.047 40 V CA 0.268 62.394 62.300 -0.291 0.000 1.003 40 V CB 0.104 31.764 31.823 -0.271 0.000 1.037 40 V HN 0.973 nan 8.190 nan 0.000 0.480 41 G N 3.835 112.608 108.800 -0.046 0.000 2.636 41 G HA2 0.240 4.200 3.960 0.000 0.000 0.246 41 G HA3 0.240 4.200 3.960 0.000 0.000 0.246 41 G C -0.106 174.745 174.900 -0.082 0.000 1.216 41 G CA -0.313 44.846 45.100 0.098 0.000 0.854 41 G HN 0.733 nan 8.290 nan 0.000 0.572 42 Q N -0.206 119.559 119.800 -0.058 0.000 2.364 42 Q HA 0.009 4.349 4.340 0.000 0.000 0.267 42 Q C -0.108 175.545 176.000 -0.577 0.000 0.999 42 Q CA -0.442 55.228 55.803 -0.222 0.000 0.886 42 Q CB 0.387 29.079 28.738 -0.076 0.000 1.243 42 Q HN 0.511 nan 8.270 nan 0.000 0.415 43 N N 2.656 121.093 118.700 -0.439 0.000 2.401 43 N HA 0.039 4.779 4.740 0.000 0.000 0.255 43 N C -1.456 173.772 175.510 -0.469 0.000 1.110 43 N CA -0.097 52.677 53.050 -0.460 0.000 0.949 43 N CB 0.451 38.777 38.487 -0.268 0.000 1.110 43 N HN 0.459 nan 8.380 nan 0.000 0.490 44 H N 3.092 122.027 119.070 -0.226 0.000 2.705 44 H HA 0.266 4.822 4.556 0.000 0.000 0.291 44 H C -0.071 175.142 175.328 -0.192 0.000 1.085 44 H CA -0.115 55.782 56.048 -0.251 0.000 1.357 44 H CB 0.506 29.911 29.762 -0.595 0.000 1.419 44 H HN 0.394 nan 8.280 nan 0.000 0.462 45 K N 1.231 121.615 120.400 -0.026 0.000 2.156 45 K HA 0.304 4.624 4.320 0.000 0.000 0.250 45 K C 0.471 177.040 176.600 -0.051 0.000 0.955 45 K CA -0.762 55.492 56.287 -0.054 0.000 0.855 45 K CB 2.074 34.555 32.500 -0.031 0.000 1.101 45 K HN 0.415 nan 8.250 nan 0.000 0.434 46 S N 0.680 116.310 115.700 -0.117 0.000 2.593 46 S HA 0.084 4.554 4.470 0.000 0.000 0.269 46 S C 0.797 175.415 174.600 0.030 0.000 1.334 46 S CA -0.438 57.665 58.200 -0.161 0.000 1.015 46 S CB 0.203 63.295 63.200 -0.179 0.000 0.912 46 S HN 0.456 nan 8.310 nan 0.000 0.541 47 F N 2.103 121.954 119.950 -0.165 0.000 2.365 47 F HA 0.183 4.710 4.527 0.000 0.000 0.300 47 F C 1.104 176.721 175.800 -0.306 0.000 1.090 47 F CA -0.002 57.877 58.000 -0.201 0.000 1.408 47 F CB -0.984 37.912 39.000 -0.173 0.000 1.060 47 F HN 0.544 nan 8.300 nan 0.000 0.534 48 I N -2.891 117.568 120.570 -0.185 0.000 3.237 48 I HA 0.679 4.850 4.170 0.000 0.000 0.308 48 I C 0.221 176.333 176.117 -0.007 0.000 1.093 48 I CA -0.750 60.412 61.300 -0.229 0.000 1.001 48 I CB 1.848 39.545 38.000 -0.505 0.000 1.245 48 I HN -0.112 nan 8.210 nan 0.000 0.485 49 T N -2.657 111.840 114.554 -0.094 0.000 2.762 49 T HA 0.719 5.069 4.350 0.000 0.000 0.272 49 T C 0.599 175.120 174.700 -0.297 0.000 0.982 49 T CA -0.344 61.727 62.100 -0.050 0.000 1.013 49 T CB 0.987 69.829 68.868 -0.044 0.000 1.309 49 T HN 1.812 nan 8.240 nan 0.000 0.572 50 G N -0.266 108.397 108.800 -0.227 0.000 2.144 50 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 50 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 50 G C -0.252 174.405 174.900 -0.405 0.000 0.988 50 G CA -0.401 44.510 45.100 -0.314 0.000 0.659 50 G HN 0.637 nan 8.290 nan 0.000 0.522 51 F N 1.024 120.930 119.950 -0.074 0.000 2.380 51 F HA 0.642 5.169 4.527 0.000 0.000 0.321 51 F C 1.095 176.783 175.800 -0.186 0.000 1.103 51 F CA -0.214 57.717 58.000 -0.116 0.000 1.067 51 F CB 1.318 40.277 39.000 -0.068 0.000 1.265 51 F HN -0.081 nan 8.300 nan 0.000 0.517 52 T N 4.272 118.744 114.554 -0.137 0.000 2.744 52 T HA 0.288 4.638 4.350 0.000 0.000 0.291 52 T C -2.530 172.083 174.700 -0.146 0.000 0.957 52 T CA -1.326 60.628 62.100 -0.244 0.000 1.002 52 T CB 0.923 69.481 68.868 -0.516 0.000 0.919 52 T HN 0.226 nan 8.240 nan 0.000 0.468 53 P HA 0.403 nan 4.420 nan 0.000 0.275 53 P C -1.088 176.188 177.300 -0.039 0.000 1.228 53 P CA -0.405 62.665 63.100 -0.049 0.000 0.786 53 P CB 1.029 32.693 31.700 -0.060 0.000 0.927 54 V N 2.788 122.639 119.914 -0.105 0.000 2.733 54 V HA 0.363 4.483 4.120 0.000 0.000 0.306 54 V C -0.025 175.925 176.094 -0.240 0.000 1.084 54 V CA -0.625 61.568 62.300 -0.179 0.000 0.905 54 V CB 2.163 33.734 31.823 -0.419 0.000 1.010 54 V HN 0.539 nan 8.190 nan 0.000 0.424 55 K N 4.854 125.145 120.400 -0.182 0.000 2.274 55 K HA 0.689 5.009 4.320 0.000 0.000 0.262 55 K C -1.290 175.193 176.600 -0.194 0.000 0.961 55 K CA -0.612 55.555 56.287 -0.201 0.000 0.833 55 K CB 1.360 33.775 32.500 -0.143 0.000 1.102 55 K HN 0.689 nan 8.250 nan 0.000 0.436 56 I N 3.568 123.959 120.570 -0.299 0.000 2.388 56 I HA 0.129 4.299 4.170 0.000 0.000 0.281 56 I C -0.517 175.396 176.117 -0.341 0.000 1.046 56 I CA -0.516 60.557 61.300 -0.378 0.000 1.187 56 I CB 1.670 39.298 38.000 -0.620 0.000 1.351 56 I HN 0.466 nan 8.210 nan 0.000 0.472 57 S N 6.979 122.564 115.700 -0.192 0.000 2.452 57 S HA 0.530 5.000 4.470 0.000 0.000 0.284 57 S C -0.005 174.550 174.600 -0.075 0.000 1.171 57 S CA -0.516 57.612 58.200 -0.120 0.000 1.064 57 S CB 0.678 63.849 63.200 -0.049 0.000 0.967 57 S HN 0.359 nan 8.310 nan 0.000 0.484 58 L N 2.319 123.507 121.223 -0.059 0.000 2.360 58 L HA 0.397 4.737 4.340 0.000 0.000 0.271 58 L C 0.257 177.198 176.870 0.118 0.000 1.057 58 L CA -0.768 54.094 54.840 0.036 0.000 0.803 58 L CB 0.762 42.854 42.059 0.054 0.000 1.207 58 L HN 0.458 nan 8.230 nan 0.000 0.445 59 D N 1.510 121.995 120.400 0.142 0.000 2.608 59 D HA 0.102 4.742 4.640 0.000 0.000 0.224 59 D C -0.372 176.029 176.300 0.169 0.000 1.123 59 D CA -0.066 54.014 54.000 0.134 0.000 1.030 59 D CB -0.259 40.602 40.800 0.101 0.000 1.093 59 D HN 0.155 nan 8.370 nan 0.000 0.497 60 F N 2.295 122.280 119.950 0.057 0.000 2.529 60 F HA 0.267 4.794 4.527 0.000 0.000 0.365 60 F C -1.297 174.540 175.800 0.062 0.000 1.102 60 F CA -1.773 56.269 58.000 0.069 0.000 1.271 60 F CB 1.075 40.107 39.000 0.053 0.000 1.120 60 F HN 0.233 nan 8.300 nan 0.000 0.579 61 P HA 0.085 nan 4.420 nan 0.000 0.268 61 P C 0.775 177.908 177.300 -0.279 0.000 1.329 61 P CA 0.449 62.944 63.100 -1.009 0.000 0.899 61 P CB 0.165 31.101 31.700 -1.273 0.000 1.378 62 S N -1.086 114.557 115.700 -0.095 0.000 2.461 62 S HA -0.046 4.424 4.470 0.000 0.000 0.228 62 S C 0.817 175.516 174.600 0.165 0.000 1.005 62 S CA 0.080 58.303 58.200 0.038 0.000 0.942 62 S CB -0.418 62.798 63.200 0.026 0.000 0.776 62 S HN 0.307 nan 8.310 nan 0.000 0.514 63 E N 0.375 120.676 120.200 0.169 0.000 2.158 63 E HA 0.488 4.838 4.350 0.000 0.000 0.271 63 E C -1.405 175.370 176.600 0.291 0.000 0.911 63 E CA -1.086 55.421 56.400 0.177 0.000 0.767 63 E CB 0.903 30.687 29.700 0.139 0.000 1.120 63 E HN 0.532 nan 8.360 nan 0.000 0.405 64 Y N 1.735 122.122 120.300 0.145 0.000 2.588 64 Y HA 0.509 5.059 4.550 0.000 0.000 0.343 64 Y C -0.669 175.341 175.900 0.183 0.000 1.065 64 Y CA -1.569 56.635 58.100 0.174 0.000 1.038 64 Y CB 0.451 39.006 38.460 0.158 0.000 1.297 64 Y HN 0.307 nan 8.280 nan 0.000 0.467 65 I N 3.336 124.073 120.570 0.279 0.000 2.618 65 I HA 0.060 4.230 4.170 0.000 0.000 0.284 65 I C 0.688 176.933 176.117 0.213 0.000 1.146 65 I CA 0.483 61.930 61.300 0.245 0.000 1.425 65 I CB 0.856 39.065 38.000 0.348 0.000 1.383 65 I HN 0.840 nan 8.210 nan 0.000 0.562 66 M N 4.022 123.696 119.600 0.124 0.000 2.571 66 M HA 0.202 4.682 4.480 0.000 0.000 0.259 66 M C 0.437 176.805 176.300 0.113 0.000 1.205 66 M CA 0.544 55.912 55.300 0.113 0.000 1.138 66 M CB 0.549 33.169 32.600 0.034 0.000 1.329 66 M HN 0.599 nan 8.290 nan 0.000 0.503 67 E N 0.344 120.609 120.200 0.109 0.000 2.372 67 E HA 0.490 4.840 4.350 0.000 0.000 0.279 67 E C -1.811 174.826 176.600 0.063 0.000 0.946 67 E CA -0.577 55.872 56.400 0.081 0.000 0.769 67 E CB 2.876 32.603 29.700 0.045 0.000 1.230 67 E HN -0.119 nan 8.360 nan 0.000 0.442 68 V N 2.989 122.930 119.914 0.045 0.000 2.531 68 V HA 0.587 4.707 4.120 0.000 0.000 0.301 68 V C -0.530 175.543 176.094 -0.035 0.000 1.034 68 V CA -0.374 61.907 62.300 -0.033 0.000 0.865 68 V CB 1.486 33.359 31.823 0.083 0.000 0.995 68 V HN 0.766 nan 8.190 nan 0.000 0.424 69 S N 2.851 118.433 115.700 -0.196 0.000 2.661 69 S HA 1.047 5.517 4.470 0.000 0.000 0.285 69 S C -0.297 173.900 174.600 -0.670 0.000 1.138 69 S CA -0.133 57.791 58.200 -0.460 0.000 0.855 69 S CB 2.504 65.516 63.200 -0.314 0.000 1.136 69 S HN 1.611 nan 8.310 nan 0.000 0.484 70 G N -0.444 107.653 108.800 -1.172 0.000 2.321 70 G HA2 0.486 4.446 3.960 0.000 0.000 0.296 70 G HA3 0.486 4.446 3.960 0.000 0.000 0.296 70 G C -2.560 171.959 174.900 -0.635 0.000 1.287 70 G CA -0.748 43.945 45.100 -0.678 0.000 0.846 70 G HN 0.675 nan 8.290 nan 0.000 0.508 71 Y N 0.132 120.408 120.300 -0.041 0.000 2.462 71 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 71 Y C 0.499 176.569 175.900 0.285 0.000 0.976 71 Y CA -0.391 57.786 58.100 0.128 0.000 1.044 71 Y CB 2.854 41.340 38.460 0.042 0.000 1.230 71 Y HN 0.690 nan 8.280 nan 0.000 0.455 72 T N -0.402 114.394 114.554 0.403 0.000 2.855 72 T HA 0.922 5.272 4.350 0.000 0.000 0.281 72 T C -0.010 174.812 174.700 0.204 0.000 1.007 72 T CA -0.619 61.651 62.100 0.283 0.000 1.009 72 T CB 1.811 70.811 68.868 0.221 0.000 0.983 72 T HN 0.932 nan 8.240 nan 0.000 0.455 73 G N 1.018 109.903 108.800 0.142 0.000 2.682 73 G HA2 0.493 4.454 3.960 0.000 0.000 0.303 73 G HA3 0.493 4.454 3.960 0.000 0.000 0.303 73 G C -1.705 173.230 174.900 0.058 0.000 1.341 73 G CA -1.117 44.038 45.100 0.092 0.000 0.784 73 G HN 0.838 nan 8.290 nan 0.000 0.497 74 N N -0.859 117.858 118.700 0.028 0.000 2.419 74 N HA 0.553 5.293 4.740 0.000 0.000 0.277 74 N C -1.206 174.285 175.510 -0.031 0.000 1.006 74 N CA -0.328 52.732 53.050 0.016 0.000 0.923 74 N CB 1.826 40.320 38.487 0.012 0.000 1.140 74 N HN 0.197 nan 8.380 nan 0.000 0.488 75 V N 2.397 122.288 119.914 -0.038 0.000 2.488 75 V HA 0.223 4.343 4.120 0.000 0.000 0.293 75 V C 0.192 176.317 176.094 0.052 0.000 1.027 75 V CA -0.620 61.592 62.300 -0.148 0.000 0.862 75 V CB 1.351 32.838 31.823 -0.560 0.000 1.008 75 V HN 0.882 nan 8.190 nan 0.000 0.428 76 S N 3.782 119.530 115.700 0.081 0.000 3.587 76 S HA -0.212 4.259 4.470 0.000 0.000 0.337 76 S C 1.473 176.099 174.600 0.044 0.000 1.119 76 S CA 1.627 59.928 58.200 0.169 0.000 0.976 76 S CB -1.197 62.248 63.200 0.408 0.000 0.922 76 S HN 2.300 nan 8.310 nan 0.000 0.503 77 G N -1.420 107.358 108.800 -0.038 0.000 2.179 77 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 77 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 77 G C -0.209 174.533 174.900 -0.263 0.000 0.977 77 G CA 0.507 45.498 45.100 -0.183 0.000 0.641 77 G HN 0.713 nan 8.290 nan 0.000 0.533 78 Y N -0.260 120.090 120.300 0.084 0.000 2.360 78 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 78 Y C 0.675 176.629 175.900 0.090 0.000 1.039 78 Y CA -1.020 57.145 58.100 0.109 0.000 1.109 78 Y CB 1.988 40.560 38.460 0.187 0.000 1.201 78 Y HN 0.042 nan 8.280 nan 0.000 0.458 79 V N 5.463 125.519 119.914 0.237 0.000 2.455 79 V HA 0.433 4.553 4.120 0.000 0.000 0.273 79 V C 0.046 176.262 176.094 0.203 0.000 1.045 79 V CA -0.344 62.057 62.300 0.169 0.000 0.976 79 V CB 0.287 32.187 31.823 0.130 0.000 0.993 79 V HN 0.647 nan 8.190 nan 0.000 0.475 80 V N 3.325 123.341 119.914 0.169 0.000 3.156 80 V HA 0.658 4.778 4.120 0.000 0.000 0.310 80 V C -0.455 175.737 176.094 0.164 0.000 1.234 80 V CA -0.967 61.441 62.300 0.180 0.000 1.065 80 V CB 2.173 34.118 31.823 0.203 0.000 1.088 80 V HN 0.309 nan 8.190 nan 0.000 0.451 81 V N 2.377 122.395 119.914 0.173 0.000 2.356 81 V HA 0.379 4.499 4.120 0.000 0.000 0.258 81 V C 1.421 177.611 176.094 0.160 0.000 1.065 81 V CA -0.081 62.340 62.300 0.202 0.000 0.935 81 V CB -0.013 31.909 31.823 0.164 0.000 1.061 81 V HN 0.892 nan 8.190 nan 0.000 0.484 82 R N 2.167 122.765 120.500 0.163 0.000 2.100 82 R HA 0.106 4.446 4.340 0.000 0.000 0.220 82 R C 0.913 177.291 176.300 0.130 0.000 1.091 82 R CA 0.591 56.753 56.100 0.103 0.000 0.986 82 R CB 0.241 30.578 30.300 0.062 0.000 0.888 82 R HN 0.578 nan 8.270 nan 0.000 0.444 83 S N -0.199 115.609 115.700 0.179 0.000 2.569 83 S HA 0.595 5.065 4.470 0.000 0.000 0.280 83 S C -1.844 172.846 174.600 0.150 0.000 1.111 83 S CA -0.740 57.548 58.200 0.148 0.000 0.887 83 S CB 1.383 64.659 63.200 0.127 0.000 1.095 83 S HN -0.017 nan 8.310 nan 0.000 0.476 84 L N 2.298 123.596 121.223 0.125 0.000 2.472 84 L HA 0.718 5.058 4.340 0.000 0.000 0.260 84 L C -0.923 176.036 176.870 0.149 0.000 0.963 84 L CA 0.122 55.038 54.840 0.126 0.000 0.829 84 L CB 2.214 44.402 42.059 0.214 0.000 1.348 84 L HN 0.807 nan 8.230 nan 0.000 0.408 85 T N 3.499 118.072 114.554 0.032 0.000 2.991 85 T HA 0.597 4.948 4.350 0.000 0.000 0.303 85 T C -1.258 173.474 174.700 0.053 0.000 1.015 85 T CA -0.183 61.965 62.100 0.080 0.000 1.007 85 T CB 0.754 69.596 68.868 -0.043 0.000 1.034 85 T HN 0.112 nan 8.240 nan 0.000 0.446 86 F N 2.714 122.768 119.950 0.172 0.000 2.375 86 F HA 0.505 5.033 4.527 0.000 0.000 0.361 86 F C 0.491 176.437 175.800 0.245 0.000 1.117 86 F CA -1.063 57.069 58.000 0.220 0.000 1.037 86 F CB 1.407 40.542 39.000 0.224 0.000 1.192 86 F HN 0.236 nan 8.300 nan 0.000 0.452 87 K N 3.152 123.709 120.400 0.261 0.000 2.293 87 K HA 0.465 4.785 4.320 0.000 0.000 0.267 87 K C 0.032 176.738 176.600 0.177 0.000 1.010 87 K CA -0.307 56.093 56.287 0.187 0.000 0.875 87 K CB 0.969 33.517 32.500 0.080 0.000 1.106 87 K HN 0.791 nan 8.250 nan 0.000 0.450 88 T N -0.071 114.595 114.554 0.187 0.000 2.893 88 T HA 0.161 4.511 4.350 0.000 0.000 0.279 88 T C 1.130 175.804 174.700 -0.043 0.000 0.991 88 T CA -0.634 61.515 62.100 0.081 0.000 0.950 88 T CB 0.711 69.678 68.868 0.164 0.000 1.223 88 T HN 0.655 nan 8.240 nan 0.000 0.585 89 N N -0.219 118.361 118.700 -0.199 0.000 2.521 89 N HA 0.012 4.752 4.740 0.000 0.000 0.188 89 N C 0.913 176.378 175.510 -0.075 0.000 1.146 89 N CA 0.329 53.265 53.050 -0.189 0.000 0.893 89 N CB -0.099 38.173 38.487 -0.359 0.000 0.975 89 N HN 0.660 nan 8.380 nan 0.000 0.451 90 K N -0.950 119.434 120.400 -0.027 0.000 2.474 90 K HA 0.247 4.567 4.320 0.000 0.000 0.202 90 K C 0.182 176.767 176.600 -0.024 0.000 1.248 90 K CA 0.097 56.382 56.287 -0.003 0.000 0.946 90 K CB 1.242 33.763 32.500 0.034 0.000 1.102 90 K HN 0.007 nan 8.250 nan 0.000 0.541 91 K N 0.186 120.569 120.400 -0.028 0.000 2.615 91 K HA 0.249 4.569 4.320 0.000 0.000 0.291 91 K C -1.658 174.833 176.600 -0.181 0.000 1.017 91 K CA -0.437 55.749 56.287 -0.168 0.000 0.882 91 K CB 2.393 34.695 32.500 -0.331 0.000 1.522 91 K HN -0.215 nan 8.250 nan 0.000 0.412 92 T N 1.781 116.162 114.554 -0.288 0.000 2.792 92 T HA 0.455 4.805 4.350 0.000 0.000 0.280 92 T C -1.507 173.020 174.700 -0.288 0.000 0.990 92 T CA -0.354 61.655 62.100 -0.151 0.000 0.960 92 T CB 0.236 69.047 68.868 -0.095 0.000 0.939 92 T HN 0.273 nan 8.240 nan 0.000 0.439 93 Y N 2.023 122.358 120.300 0.058 0.000 2.356 93 Y HA 0.624 5.174 4.550 0.000 0.000 0.334 93 Y C 0.974 176.766 175.900 -0.179 0.000 0.958 93 Y CA -0.183 57.956 58.100 0.065 0.000 1.196 93 Y CB 1.315 39.911 38.460 0.226 0.000 1.137 93 Y HN 1.088 nan 8.280 nan 0.000 0.485 94 G N 3.442 111.932 108.800 -0.518 0.000 2.352 94 G HA2 -0.066 3.894 3.960 0.000 0.000 0.324 94 G HA3 -0.066 3.894 3.960 0.000 0.000 0.324 94 G C -2.954 171.665 174.900 -0.468 0.000 1.249 94 G CA -1.343 43.131 45.100 -1.045 0.000 1.053 94 G HN 0.476 nan 8.290 nan 0.000 0.492 95 P HA 0.471 nan 4.420 nan 0.000 0.269 95 P C -1.451 175.514 177.300 -0.559 0.000 1.215 95 P CA 0.226 63.105 63.100 -0.367 0.000 0.780 95 P CB 0.388 31.991 31.700 -0.162 0.000 0.898 96 Y N 0.163 120.353 120.300 -0.183 0.000 2.376 96 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 96 Y C 1.203 176.890 175.900 -0.356 0.000 0.965 96 Y CA 0.457 58.247 58.100 -0.516 0.000 1.078 96 Y CB 1.773 39.934 38.460 -0.498 0.000 1.193 96 Y HN 0.952 nan 8.280 nan 0.000 0.452 97 G N 0.401 109.064 108.800 -0.227 0.000 2.500 97 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 97 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 97 G C -1.772 173.174 174.900 0.076 0.000 1.283 97 G CA -0.879 44.303 45.100 0.136 0.000 0.960 97 G HN 0.557 nan 8.290 nan 0.000 0.528 98 V N 1.473 121.422 119.914 0.059 0.000 2.385 98 V HA 0.487 4.607 4.120 0.000 0.000 0.269 98 V C 1.350 177.365 176.094 -0.131 0.000 1.043 98 V CA 0.561 62.847 62.300 -0.023 0.000 0.906 98 V CB 0.967 32.775 31.823 -0.024 0.000 0.995 98 V HN 1.427 nan 8.190 nan 0.000 0.467 99 T N 0.980 115.392 114.554 -0.236 0.000 4.309 99 T HA 0.273 4.623 4.350 0.000 0.000 0.242 99 T C 0.180 174.386 174.700 -0.823 0.000 1.142 99 T CA -0.144 61.603 62.100 -0.590 0.000 1.042 99 T CB -0.100 68.514 68.868 -0.423 0.000 1.366 99 T HN 0.510 nan 8.240 nan 0.000 0.942 100 S N 0.449 115.807 115.700 -0.569 0.000 2.548 100 S HA 0.813 5.283 4.470 0.000 0.000 0.276 100 S C 0.182 174.754 174.600 -0.047 0.000 1.129 100 S CA 0.394 58.416 58.200 -0.296 0.000 0.931 100 S CB 1.154 64.266 63.200 -0.145 0.000 1.068 100 S HN 1.365 nan 8.310 nan 0.000 0.480 101 G N 2.161 111.019 108.800 0.098 0.000 2.250 101 G HA2 0.078 4.038 3.960 0.000 0.000 0.196 101 G HA3 0.078 4.038 3.960 0.000 0.000 0.196 101 G C -0.561 174.500 174.900 0.268 0.000 1.308 101 G CA -0.066 45.141 45.100 0.179 0.000 1.207 101 G HN 1.481 nan 8.290 nan 0.000 0.505 102 T N 1.177 115.867 114.554 0.227 0.000 2.795 102 T HA 0.732 5.082 4.350 0.000 0.000 0.282 102 T C -2.497 172.242 174.700 0.064 0.000 0.980 102 T CA -1.205 60.982 62.100 0.146 0.000 1.012 102 T CB 2.393 71.320 68.868 0.099 0.000 0.936 102 T HN 0.592 nan 8.240 nan 0.000 0.457 103 P HA 0.484 nan 4.420 nan 0.000 0.277 103 P C -1.068 176.152 177.300 -0.134 0.000 1.240 103 P CA -0.554 62.243 63.100 -0.506 0.000 0.798 103 P CB 0.576 31.910 31.700 -0.610 0.000 0.979 104 F N -0.415 119.403 119.950 -0.220 0.000 2.619 104 F HA 0.661 5.188 4.527 0.000 0.000 0.308 104 F C -1.519 174.232 175.800 -0.083 0.000 1.097 104 F CA -1.142 56.796 58.000 -0.104 0.000 0.953 104 F CB 1.400 40.373 39.000 -0.045 0.000 1.287 104 F HN 0.464 nan 8.300 nan 0.000 0.446 105 N N 2.192 120.929 118.700 0.062 0.000 2.308 105 N HA 0.623 5.363 4.740 0.000 0.000 0.283 105 N C -2.517 173.055 175.510 0.103 0.000 1.105 105 N CA -1.072 51.973 53.050 -0.008 0.000 0.840 105 N CB 2.564 40.995 38.487 -0.095 0.000 1.633 105 N HN 0.917 nan 8.380 nan 0.000 0.476 106 L N 1.554 122.844 121.223 0.111 0.000 2.401 106 L HA 0.668 5.008 4.340 0.000 0.000 0.263 106 L C -2.943 173.971 176.870 0.074 0.000 1.004 106 L CA -1.641 53.258 54.840 0.098 0.000 0.881 106 L CB 1.250 43.385 42.059 0.125 0.000 1.219 106 L HN 0.564 nan 8.230 nan 0.000 0.441 107 P HA 0.467 nan 4.420 nan 0.000 0.288 107 P C -1.005 176.332 177.300 0.061 0.000 1.267 107 P CA -0.144 62.987 63.100 0.051 0.000 0.815 107 P CB 1.276 32.996 31.700 0.034 0.000 0.989 108 I N 2.318 122.934 120.570 0.077 0.000 2.411 108 I HA 0.239 4.409 4.170 0.000 0.000 0.284 108 I C 1.201 177.369 176.117 0.085 0.000 1.012 108 I CA -0.328 61.022 61.300 0.083 0.000 1.119 108 I CB 1.701 39.767 38.000 0.111 0.000 1.261 108 I HN 0.340 nan 8.210 nan 0.000 0.448 109 E N 3.613 123.852 120.200 0.064 0.000 2.046 109 E HA -0.030 4.320 4.350 0.000 0.000 0.190 109 E C 0.582 177.223 176.600 0.068 0.000 0.982 109 E CA 0.874 57.310 56.400 0.061 0.000 0.800 109 E CB 0.274 29.999 29.700 0.042 0.000 0.756 109 E HN 0.510 nan 8.360 nan 0.000 0.449 110 N N -0.406 118.328 118.700 0.057 0.000 2.430 110 N HA 0.342 5.082 4.740 0.000 0.000 0.290 110 N C -0.903 174.636 175.510 0.048 0.000 1.063 110 N CA 0.274 53.353 53.050 0.049 0.000 0.883 110 N CB 1.876 40.382 38.487 0.032 0.000 1.465 110 N HN 0.221 nan 8.380 nan 0.000 0.493 111 G N 1.618 110.447 108.800 0.050 0.000 2.351 111 G HA2 0.139 4.099 3.960 0.000 0.000 0.353 111 G HA3 0.139 4.099 3.960 0.000 0.000 0.353 111 G C -2.095 172.850 174.900 0.074 0.000 1.358 111 G CA -0.882 44.248 45.100 0.050 0.000 0.995 111 G HN 0.436 nan 8.290 nan 0.000 0.611 112 L N -0.401 120.870 121.223 0.079 0.000 2.393 112 L HA 0.634 4.974 4.340 0.000 0.000 0.260 112 L C 0.007 176.950 176.870 0.121 0.000 1.002 112 L CA -1.077 53.833 54.840 0.116 0.000 0.818 112 L CB 2.418 44.536 42.059 0.099 0.000 1.369 112 L HN 0.535 nan 8.230 nan 0.000 0.412 113 I N 2.308 122.966 120.570 0.147 0.000 2.352 113 I HA 0.096 4.266 4.170 0.000 0.000 0.290 113 I C 0.796 176.981 176.117 0.114 0.000 1.036 113 I CA -0.205 61.153 61.300 0.097 0.000 1.336 113 I CB 1.347 39.402 38.000 0.092 0.000 1.407 113 I HN 0.443 nan 8.210 nan 0.000 0.497 114 V N 2.442 122.424 119.914 0.113 0.000 3.380 114 V HA 0.665 4.785 4.120 0.000 0.000 0.307 114 V C 0.416 176.618 176.094 0.181 0.000 1.434 114 V CA -0.039 62.361 62.300 0.167 0.000 1.075 114 V CB -0.008 31.888 31.823 0.120 0.000 0.954 114 V HN 0.833 nan 8.190 nan 0.000 0.444 115 G N -0.347 108.525 108.800 0.119 0.000 2.519 115 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 115 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 115 G C -1.891 173.134 174.900 0.209 0.000 1.507 115 G CA -0.569 44.634 45.100 0.170 0.000 0.806 115 G HN 0.048 nan 8.290 nan 0.000 0.523 116 F N 0.329 120.710 119.950 0.719 0.000 2.577 116 F HA 0.813 5.340 4.527 0.000 0.000 0.318 116 F C 0.376 176.552 175.800 0.627 0.000 1.065 116 F CA -0.647 57.788 58.000 0.725 0.000 0.929 116 F CB 3.008 42.540 39.000 0.888 0.000 1.237 116 F HN 0.674 nan 8.300 nan 0.000 0.468 117 K N 0.666 121.384 120.400 0.531 0.000 2.551 117 K HA 0.936 5.257 4.320 0.000 0.000 0.269 117 K C -0.936 175.356 176.600 -0.514 0.000 0.949 117 K CA -1.009 55.223 56.287 -0.091 0.000 0.849 117 K CB 2.529 35.073 32.500 0.073 0.000 1.411 117 K HN 0.864 nan 8.250 nan 0.000 0.432 118 G N 0.074 108.016 108.800 -1.430 0.000 2.393 118 G HA2 0.435 4.395 3.960 0.000 0.000 0.264 118 G HA3 0.435 4.395 3.960 0.000 0.000 0.264 118 G C -1.680 172.618 174.900 -1.004 0.000 1.221 118 G CA -0.274 44.282 45.100 -0.907 0.000 0.912 118 G HN 0.696 nan 8.290 nan 0.000 0.483 119 S N -1.049 114.185 115.700 -0.776 0.000 2.536 119 S HA 0.762 5.233 4.470 0.000 0.000 0.271 119 S C -1.571 172.892 174.600 -0.228 0.000 1.134 119 S CA -0.629 57.276 58.200 -0.491 0.000 0.897 119 S CB 1.191 63.878 63.200 -0.856 0.000 1.094 119 S HN 0.726 nan 8.310 nan 0.000 0.473 120 I N 3.750 124.247 120.570 -0.122 0.000 2.512 120 I HA 0.481 4.651 4.170 0.000 0.000 0.287 120 I C 0.753 176.547 176.117 -0.539 0.000 1.069 120 I CA -0.684 60.483 61.300 -0.223 0.000 1.056 120 I CB 1.897 39.809 38.000 -0.147 0.000 1.229 120 I HN 0.795 nan 8.210 nan 0.000 0.429 121 G N 3.483 111.885 108.800 -0.665 0.000 3.157 121 G HA2 0.074 4.034 3.960 0.000 0.000 0.206 121 G HA3 0.074 4.034 3.960 0.000 0.000 0.206 121 G C 0.413 174.719 174.900 -0.990 0.000 1.903 121 G CA 0.418 44.746 45.100 -1.287 0.000 0.771 121 G HN 0.419 nan 8.290 nan 0.000 0.750 122 Y N -0.541 119.238 120.300 -0.867 0.000 2.314 122 Y HA 0.212 4.762 4.550 0.000 0.000 0.293 122 Y C 0.851 176.126 175.900 -1.041 0.000 1.129 122 Y CA -0.250 57.251 58.100 -0.998 0.000 1.201 122 Y CB 0.159 37.635 38.460 -1.641 0.000 0.999 122 Y HN 0.169 nan 8.280 nan 0.000 0.541 123 W N -1.695 119.618 121.300 0.022 0.000 3.040 123 W HA 0.373 5.033 4.660 0.000 0.000 0.344 123 W C -1.039 175.409 176.519 -0.118 0.000 1.201 123 W CA -1.791 55.541 57.345 -0.021 0.000 1.119 123 W CB 0.633 30.145 29.460 0.087 0.000 1.478 123 W HN -0.475 nan 8.180 nan 0.000 0.586 124 L N 2.955 124.262 121.223 0.139 0.000 2.456 124 L HA 0.081 4.421 4.340 0.000 0.000 0.277 124 L C 1.048 177.950 176.870 0.054 0.000 1.124 124 L CA 0.863 55.711 54.840 0.013 0.000 0.880 124 L CB -0.235 41.799 42.059 -0.041 0.000 1.192 124 L HN 0.246 nan 8.230 nan 0.000 0.463 125 D N 4.529 124.900 120.400 -0.048 0.000 2.097 125 D HA -0.084 4.556 4.640 0.000 0.000 0.197 125 D C -0.260 176.115 176.300 0.125 0.000 0.984 125 D CA 1.925 55.934 54.000 0.016 0.000 0.826 125 D CB 0.034 40.781 40.800 -0.089 0.000 0.973 125 D HN 0.625 nan 8.370 nan 0.000 0.460 126 Y N -1.470 118.886 120.300 0.093 0.000 2.741 126 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 126 Y C -1.576 174.431 175.900 0.178 0.000 1.226 126 Y CA -2.157 56.008 58.100 0.109 0.000 1.072 126 Y CB 0.504 38.966 38.460 0.004 0.000 1.331 126 Y HN -0.123 nan 8.280 nan 0.000 0.453 127 F N -1.067 118.969 119.950 0.144 0.000 2.693 127 F HA 0.909 5.436 4.527 0.000 0.000 0.309 127 F C -1.533 174.299 175.800 0.054 0.000 1.129 127 F CA -1.333 56.697 58.000 0.050 0.000 0.948 127 F CB 1.605 40.583 39.000 -0.037 0.000 1.315 127 F HN 0.609 nan 8.300 nan 0.000 0.447 128 S N 1.974 117.600 115.700 -0.122 0.000 2.632 128 S HA 0.860 5.330 4.470 0.000 0.000 0.289 128 S C -1.089 173.496 174.600 -0.026 0.000 1.115 128 S CA -0.921 57.123 58.200 -0.260 0.000 0.889 128 S CB 2.007 65.077 63.200 -0.217 0.000 1.116 128 S HN 0.694 nan 8.310 nan 0.000 0.486 129 M N 1.621 121.157 119.600 -0.106 0.000 2.518 129 M HA 0.478 4.958 4.480 0.000 0.000 0.300 129 M C -1.810 174.449 176.300 -0.069 0.000 1.175 129 M CA -0.543 54.750 55.300 -0.011 0.000 0.890 129 M CB 1.721 34.319 32.600 -0.004 0.000 1.710 129 M HN 0.575 nan 8.290 nan 0.000 0.453 130 Y N 2.550 122.802 120.300 -0.079 0.000 2.313 130 Y HA 0.569 5.119 4.550 0.000 0.000 0.332 130 Y C -0.332 175.546 175.900 -0.037 0.000 1.071 130 Y CA -0.309 57.765 58.100 -0.044 0.000 1.169 130 Y CB 0.711 39.159 38.460 -0.021 0.000 1.192 130 Y HN 0.440 nan 8.280 nan 0.000 0.487 131 L N 2.601 123.885 121.223 0.102 0.000 2.346 131 L HA 0.741 5.081 4.340 0.000 0.000 0.274 131 L C -0.129 176.783 176.870 0.070 0.000 1.007 131 L CA -0.680 54.203 54.840 0.072 0.000 0.818 131 L CB 2.081 44.160 42.059 0.034 0.000 1.284 131 L HN 0.602 nan 8.230 nan 0.000 0.424 132 S N 1.309 117.047 115.700 0.064 0.000 2.588 132 S HA 0.676 5.146 4.470 0.000 0.000 0.269 132 S C -0.898 173.726 174.600 0.038 0.000 1.157 132 S CA -0.600 57.629 58.200 0.048 0.000 0.824 132 S CB 1.402 64.633 63.200 0.051 0.000 1.126 132 S HN 0.467 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.238 121.223 0.025 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.849 54.840 0.016 0.000 0.813 133 L CB 0.000 42.065 42.059 0.009 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502