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 1cl7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLQQSGPE LKKPGETVKI ScKATNYAFT DYSMHWVKQA PGGDLKYVGW DATA SEQUENCE ITETDEPTFA DDFKGRFAFS LDTSTSTAFL QLKNEDTATY FcVRDRHDYF DATA SEQUENCE TYWGQGTTVT VSSAKTTPPS VYPLAPGS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.037 176.000 0.061 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 I N 2.696 123.294 120.570 0.046 0.000 2.598 2 I HA -0.012 4.157 4.170 -0.003 0.000 0.284 2 I C 0.538 176.711 176.117 0.093 0.000 1.140 2 I CA 1.171 62.496 61.300 0.040 0.000 1.420 2 I CB 0.455 38.297 38.000 -0.264 0.000 1.387 2 I HN -0.036 nan 8.210 nan 0.000 0.553 3 Q N 6.393 126.261 119.800 0.112 0.000 2.413 3 Q HA 0.693 5.031 4.340 -0.003 0.000 0.276 3 Q C -0.973 175.095 176.000 0.113 0.000 1.099 3 Q CA -0.888 54.980 55.803 0.109 0.000 0.814 3 Q CB 2.681 31.459 28.738 0.067 0.000 1.379 3 Q HN 0.488 nan 8.270 nan 0.000 0.436 4 L N 1.817 123.105 121.223 0.109 0.000 2.551 4 L HA 0.251 4.589 4.340 -0.003 0.000 0.248 4 L C -0.408 176.498 176.870 0.060 0.000 1.509 4 L CA -0.219 54.669 54.840 0.081 0.000 0.842 4 L CB 1.278 43.392 42.059 0.092 0.000 1.087 4 L HN 0.525 nan 8.230 nan 0.000 0.512 5 Q N 2.340 122.161 119.800 0.035 0.000 2.274 5 Q HA 0.151 4.490 4.340 -0.003 0.000 0.280 5 Q C -0.630 175.385 176.000 0.024 0.000 1.047 5 Q CA 0.456 56.279 55.803 0.034 0.000 0.907 5 Q CB 0.879 29.626 28.738 0.015 0.000 1.171 5 Q HN 0.497 nan 8.270 nan 0.000 0.381 6 Q N 1.639 121.472 119.800 0.056 0.000 2.286 6 Q HA 0.425 4.764 4.340 -0.003 0.000 0.250 6 Q C -0.386 175.649 176.000 0.059 0.000 1.021 6 Q CA -0.840 55.005 55.803 0.069 0.000 0.930 6 Q CB 1.312 30.120 28.738 0.118 0.000 1.266 6 Q HN 0.594 nan 8.270 nan 0.000 0.491 7 S N -0.100 115.641 115.700 0.069 0.000 2.614 7 S HA 0.401 4.869 4.470 -0.003 0.000 0.265 7 S C 0.258 174.892 174.600 0.056 0.000 1.303 7 S CA -0.587 57.647 58.200 0.058 0.000 1.000 7 S CB 0.777 64.015 63.200 0.063 0.000 0.935 7 S HN 0.664 nan 8.310 nan 0.000 0.551 8 G N 0.831 109.658 108.800 0.045 0.000 2.653 8 G HA2 0.442 4.400 3.960 -0.003 0.000 0.265 8 G HA3 0.442 4.400 3.960 -0.003 0.000 0.265 8 G C -2.750 172.174 174.900 0.040 0.000 1.237 8 G CA -1.224 43.900 45.100 0.040 0.000 0.946 8 G HN 0.410 nan 8.290 nan 0.000 0.522 9 P HA 0.174 nan 4.420 nan 0.000 0.269 9 P C -0.597 176.719 177.300 0.028 0.000 1.217 9 P CA 0.238 63.359 63.100 0.035 0.000 0.783 9 P CB 0.623 32.342 31.700 0.032 0.000 0.898 10 E N 1.775 121.990 120.200 0.026 0.000 2.302 10 E HA 0.196 4.544 4.350 -0.003 0.000 0.263 10 E C -0.926 175.682 176.600 0.014 0.000 0.897 10 E CA -0.520 55.888 56.400 0.015 0.000 0.809 10 E CB 1.198 30.899 29.700 0.003 0.000 1.270 10 E HN 0.263 nan 8.360 nan 0.000 0.410 11 L N 3.157 124.386 121.223 0.011 0.000 2.466 11 L HA 0.271 4.610 4.340 -0.003 0.000 0.248 11 L C 0.504 177.376 176.870 0.003 0.000 1.240 11 L CA -0.141 54.705 54.840 0.011 0.000 1.180 11 L CB -1.021 41.045 42.059 0.012 0.000 1.413 11 L HN 0.167 nan 8.230 nan 0.000 0.406 12 K N 1.489 121.888 120.400 -0.002 0.000 2.117 12 K HA 0.403 4.722 4.320 -0.003 0.000 0.240 12 K C 0.069 176.664 176.600 -0.008 0.000 1.031 12 K CA -0.175 56.104 56.287 -0.013 0.000 0.909 12 K CB 1.018 33.501 32.500 -0.029 0.000 1.097 12 K HN 0.196 nan 8.250 nan 0.000 0.492 13 K N 1.356 121.747 120.400 -0.015 0.000 2.316 13 K HA 0.382 4.700 4.320 -0.003 0.000 0.251 13 K C -2.555 174.035 176.600 -0.016 0.000 0.934 13 K CA -2.210 54.071 56.287 -0.011 0.000 0.802 13 K CB 1.720 34.214 32.500 -0.010 0.000 1.171 13 K HN 0.307 nan 8.250 nan 0.000 0.426 14 P HA -0.173 nan 4.420 nan 0.000 0.257 14 P C 0.525 177.811 177.300 -0.023 0.000 1.153 14 P CA 1.564 64.655 63.100 -0.014 0.000 0.762 14 P CB 0.317 32.014 31.700 -0.006 0.000 0.743 15 G N 2.493 111.273 108.800 -0.034 0.000 2.397 15 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.211 15 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.211 15 G C 0.175 175.044 174.900 -0.052 0.000 1.077 15 G CA -0.363 44.713 45.100 -0.040 0.000 0.649 15 G HN 0.537 nan 8.290 nan 0.000 0.511 16 E N 1.149 121.320 120.200 -0.048 0.000 2.461 16 E HA 0.381 4.729 4.350 -0.003 0.000 0.263 16 E C -0.058 176.496 176.600 -0.078 0.000 1.143 16 E CA 1.024 57.391 56.400 -0.054 0.000 0.994 16 E CB 0.235 29.908 29.700 -0.045 0.000 0.973 16 E HN 0.292 nan 8.360 nan 0.000 0.457 17 T N 0.550 115.055 114.554 -0.082 0.000 2.888 17 T HA 0.517 4.865 4.350 -0.003 0.000 0.284 17 T C -0.632 174.003 174.700 -0.108 0.000 1.017 17 T CA -0.818 61.216 62.100 -0.109 0.000 1.022 17 T CB 1.365 70.172 68.868 -0.101 0.000 1.013 17 T HN 0.299 nan 8.240 nan 0.000 0.465 18 V N 0.740 120.569 119.914 -0.141 0.000 2.808 18 V HA 0.665 4.784 4.120 -0.003 0.000 0.308 18 V C -0.621 175.390 176.094 -0.138 0.000 1.099 18 V CA -1.145 61.080 62.300 -0.125 0.000 0.920 18 V CB 1.927 33.667 31.823 -0.139 0.000 1.014 18 V HN 0.833 nan 8.190 nan 0.000 0.425 19 K N 3.185 123.535 120.400 -0.083 0.000 2.259 19 K HA 0.821 5.139 4.320 -0.003 0.000 0.252 19 K C -1.714 174.895 176.600 0.016 0.000 0.936 19 K CA -0.787 55.473 56.287 -0.044 0.000 0.810 19 K CB 2.191 34.672 32.500 -0.033 0.000 1.143 19 K HN 0.800 nan 8.250 nan 0.000 0.427 20 I N 2.316 122.910 120.570 0.041 0.000 2.582 20 I HA 0.215 4.383 4.170 -0.003 0.000 0.292 20 I C -0.599 175.592 176.117 0.123 0.000 1.066 20 I CA -0.618 60.720 61.300 0.063 0.000 1.053 20 I CB 2.487 40.476 38.000 -0.017 0.000 1.241 20 I HN 0.677 nan 8.210 nan 0.000 0.421 21 S N 3.683 119.434 115.700 0.085 0.000 2.690 21 S HA 0.505 4.973 4.470 -0.003 0.000 0.291 21 S C -0.788 173.818 174.600 0.009 0.000 1.138 21 S CA -0.667 57.446 58.200 -0.145 0.000 1.013 21 S CB 1.973 65.064 63.200 -0.181 0.000 1.053 21 S HN 0.736 nan 8.310 nan 0.000 0.539 22 c N 2.512 121.047 118.600 -0.109 0.000 3.220 22 c HA 0.412 4.980 4.570 -0.003 0.000 0.352 22 c C -0.547 173.452 174.090 -0.152 0.000 1.031 22 c CA -0.831 55.486 56.329 -0.021 0.000 1.338 22 c CB -0.661 41.883 42.510 0.057 0.000 1.763 22 c HN 0.933 nan 8.230 nan 0.000 0.548 23 K N 3.525 123.832 120.400 -0.156 0.000 2.339 23 K HA 0.560 4.878 4.320 -0.003 0.000 0.286 23 K C 0.214 176.714 176.600 -0.167 0.000 1.050 23 K CA 0.211 56.375 56.287 -0.206 0.000 0.956 23 K CB 1.083 33.491 32.500 -0.153 0.000 0.990 23 K HN 0.864 nan 8.250 nan 0.000 0.475 24 A N 3.818 126.479 122.820 -0.265 0.000 2.260 24 A HA 0.378 4.696 4.320 -0.003 0.000 0.308 24 A C -0.487 176.917 177.584 -0.300 0.000 1.254 24 A CA -0.448 51.459 52.037 -0.216 0.000 0.874 24 A CB 0.813 19.709 19.000 -0.174 0.000 1.153 24 A HN 0.697 nan 8.150 nan 0.000 0.527 25 T N 1.837 116.284 114.554 -0.178 0.000 2.918 25 T HA 0.387 4.736 4.350 -0.003 0.000 0.286 25 T C 0.509 175.154 174.700 -0.092 0.000 1.026 25 T CA -0.524 61.492 62.100 -0.141 0.000 1.031 25 T CB 0.848 69.688 68.868 -0.047 0.000 1.046 25 T HN 0.793 nan 8.240 nan 0.000 0.479 26 N N 1.901 120.556 118.700 -0.075 0.000 2.714 26 N HA -0.193 4.545 4.740 -0.003 0.000 0.253 26 N C -1.040 174.551 175.510 0.135 0.000 1.024 26 N CA 0.930 53.990 53.050 0.016 0.000 0.726 26 N CB -0.785 37.730 38.487 0.045 0.000 0.908 26 N HN 0.839 nan 8.380 nan 0.000 0.542 27 Y N -4.487 115.814 120.300 0.001 0.000 2.810 27 Y HA 0.496 5.044 4.550 -0.002 0.000 0.355 27 Y C -1.104 174.816 175.900 0.034 0.000 1.211 27 Y CA -0.676 57.433 58.100 0.016 0.000 1.112 27 Y CB 0.247 38.717 38.460 0.017 0.000 1.383 27 Y HN 0.041 nan 8.280 nan 0.000 0.458 28 A N 2.410 125.383 122.820 0.254 0.000 2.785 28 A HA 0.238 4.556 4.320 -0.003 0.000 0.294 28 A C 0.599 178.272 177.584 0.148 0.000 1.597 28 A CA -0.077 52.014 52.037 0.090 0.000 1.283 28 A CB -1.415 17.568 19.000 -0.028 0.000 1.088 28 A HN 0.955 nan 8.150 nan 0.000 0.568 29 F N 3.284 123.144 119.950 -0.149 0.000 2.225 29 F HA -0.241 4.285 4.527 -0.003 0.000 0.302 29 F C 2.047 177.860 175.800 0.022 0.000 1.068 29 F CA 2.463 60.392 58.000 -0.119 0.000 1.327 29 F CB -0.048 38.805 39.000 -0.245 0.000 1.043 29 F HN 0.490 nan 8.300 nan 0.000 0.506 30 T N -3.920 110.492 114.554 -0.237 0.000 3.086 30 T HA 0.085 4.433 4.350 -0.003 0.000 0.250 30 T C 1.200 175.731 174.700 -0.282 0.000 1.074 30 T CA 0.305 62.208 62.100 -0.329 0.000 0.988 30 T CB -0.130 68.653 68.868 -0.141 0.000 0.988 30 T HN 0.289 nan 8.240 nan 0.000 0.530 31 D N 0.266 120.478 120.400 -0.314 0.000 2.395 31 D HA 0.155 4.793 4.640 -0.003 0.000 0.213 31 D C -1.117 174.776 176.300 -0.678 0.000 1.110 31 D CA -0.007 53.701 54.000 -0.485 0.000 0.835 31 D CB 0.481 40.947 40.800 -0.556 0.000 0.965 31 D HN 0.336 nan 8.370 nan 0.000 0.505 32 Y N 0.204 120.384 120.300 -0.199 0.000 2.362 32 Y HA 0.119 4.668 4.550 -0.003 0.000 0.326 32 Y C 0.079 175.823 175.900 -0.261 0.000 1.083 32 Y CA -1.657 56.305 58.100 -0.231 0.000 1.073 32 Y CB 1.223 39.544 38.460 -0.231 0.000 1.211 32 Y HN -0.245 nan 8.280 nan 0.000 0.433 33 S N 2.529 118.152 115.700 -0.130 0.000 2.576 33 S HA 0.520 4.988 4.470 -0.003 0.000 0.276 33 S C -0.045 174.387 174.600 -0.281 0.000 1.339 33 S CA -0.655 57.406 58.200 -0.231 0.000 1.039 33 S CB 0.955 63.999 63.200 -0.260 0.000 0.902 33 S HN 0.600 nan 8.310 nan 0.000 0.516 34 M N 2.818 122.262 119.600 -0.261 0.000 2.288 34 M HA 0.387 4.865 4.480 -0.003 0.000 0.334 34 M C -0.371 175.631 176.300 -0.497 0.000 1.150 34 M CA 0.207 55.328 55.300 -0.298 0.000 1.118 34 M CB 0.607 33.104 32.600 -0.171 0.000 1.501 34 M HN 0.788 nan 8.290 nan 0.000 0.462 35 H N 1.706 120.448 119.070 -0.547 0.000 2.747 35 H HA 0.397 4.951 4.556 -0.002 0.000 0.371 35 H C -1.670 173.166 175.328 -0.820 0.000 1.161 35 H CA -0.394 55.370 56.048 -0.472 0.000 1.167 35 H CB 1.241 30.660 29.762 -0.571 0.000 1.732 35 H HN 0.721 nan 8.280 nan 0.000 0.544 36 W N 1.801 123.069 121.300 -0.052 0.000 2.683 36 W HA 0.431 5.090 4.660 -0.002 0.000 0.329 36 W C -0.349 176.219 176.519 0.081 0.000 1.037 36 W CA -0.800 56.565 57.345 0.033 0.000 1.232 36 W CB 1.631 31.161 29.460 0.117 0.000 1.390 36 W HN 0.334 nan 8.180 nan 0.000 0.465 37 V N 0.926 121.052 119.914 0.354 0.000 2.864 37 V HA 0.697 4.815 4.120 -0.003 0.000 0.314 37 V C -0.730 175.560 176.094 0.327 0.000 1.073 37 V CA -1.414 61.108 62.300 0.370 0.000 0.956 37 V CB 1.857 33.969 31.823 0.481 0.000 1.023 37 V HN 0.540 nan 8.190 nan 0.000 0.435 38 K N 3.057 123.541 120.400 0.140 0.000 2.221 38 K HA 0.550 4.868 4.320 -0.003 0.000 0.258 38 K C -0.904 175.735 176.600 0.065 0.000 0.944 38 K CA -0.610 55.594 56.287 -0.138 0.000 0.823 38 K CB 1.839 34.236 32.500 -0.171 0.000 1.113 38 K HN 0.946 nan 8.250 nan 0.000 0.431 39 Q N 3.289 123.080 119.800 -0.017 0.000 2.490 39 Q HA 0.352 4.690 4.340 -0.003 0.000 0.255 39 Q C -1.320 174.705 176.000 0.042 0.000 0.997 39 Q CA -0.598 55.283 55.803 0.130 0.000 0.709 39 Q CB 1.640 30.586 28.738 0.348 0.000 1.255 39 Q HN 0.811 nan 8.270 nan 0.000 0.486 40 A N 4.628 127.485 122.820 0.061 0.000 2.466 40 A HA 0.378 4.696 4.320 -0.003 0.000 0.238 40 A C -2.255 175.367 177.584 0.064 0.000 1.074 40 A CA -0.892 51.181 52.037 0.060 0.000 0.774 40 A CB -0.177 18.870 19.000 0.077 0.000 1.015 40 A HN 0.560 nan 8.150 nan 0.000 0.498 41 P HA 0.191 nan 4.420 nan 0.000 0.260 41 P C 0.588 177.920 177.300 0.053 0.000 1.172 41 P CA 2.371 65.504 63.100 0.055 0.000 0.760 41 P CB 0.236 31.967 31.700 0.052 0.000 0.773 42 G N 2.752 111.584 108.800 0.053 0.000 2.502 42 G HA2 0.134 4.092 3.960 -0.003 0.000 0.273 42 G HA3 0.134 4.092 3.960 -0.003 0.000 0.273 42 G C 0.617 175.547 174.900 0.051 0.000 1.021 42 G CA 0.315 45.443 45.100 0.046 0.000 1.333 42 G HN 0.982 nan 8.290 nan 0.000 0.508 43 G N 1.685 110.520 108.800 0.058 0.000 3.076 43 G HA2 0.069 4.028 3.960 -0.003 0.000 0.256 43 G HA3 0.069 4.028 3.960 -0.003 0.000 0.256 43 G C 0.333 175.282 174.900 0.083 0.000 1.589 43 G CA 1.270 46.406 45.100 0.061 0.000 1.044 43 G HN 2.273 nan 8.290 nan 0.000 0.563 44 D N 0.941 121.390 120.400 0.081 0.000 6.046 44 D HA -0.003 4.636 4.640 -0.003 0.000 0.178 44 D C 0.361 176.742 176.300 0.134 0.000 1.205 44 D CA 0.824 54.884 54.000 0.100 0.000 0.863 44 D CB -0.637 40.219 40.800 0.095 0.000 1.299 44 D HN 0.581 nan 8.370 nan 0.000 0.724 45 L N 3.919 125.230 121.223 0.146 0.000 2.314 45 L HA 0.258 4.597 4.340 -0.003 0.000 0.275 45 L C 0.695 177.706 176.870 0.235 0.000 1.068 45 L CA -0.482 54.478 54.840 0.201 0.000 0.894 45 L CB 0.313 42.473 42.059 0.169 0.000 1.275 45 L HN 0.229 nan 8.230 nan 0.000 0.432 46 K N 1.965 122.522 120.400 0.263 0.000 2.123 46 K HA 0.296 4.615 4.320 -0.003 0.000 0.248 46 K C -1.261 175.554 176.600 0.357 0.000 0.969 46 K CA -0.797 55.679 56.287 0.315 0.000 0.882 46 K CB 2.363 35.079 32.500 0.360 0.000 1.080 46 K HN 0.161 nan 8.250 nan 0.000 0.441 47 Y N 1.821 122.271 120.300 0.250 0.000 2.342 47 Y HA 0.127 4.676 4.550 -0.002 0.000 0.338 47 Y C 0.590 176.516 175.900 0.044 0.000 0.965 47 Y CA -0.365 57.869 58.100 0.224 0.000 1.159 47 Y CB 0.762 39.410 38.460 0.314 0.000 1.157 47 Y HN 0.328 nan 8.280 nan 0.000 0.486 48 V N 5.193 124.738 119.914 -0.614 0.000 2.346 48 V HA 0.234 4.352 4.120 -0.003 0.000 0.244 48 V C 1.219 177.126 176.094 -0.312 0.000 1.037 48 V CA 1.579 63.315 62.300 -0.940 0.000 1.029 48 V CB -1.025 30.568 31.823 -0.384 0.000 0.663 48 V HN 1.072 nan 8.190 nan 0.000 0.454 49 G N -1.226 107.355 108.800 -0.365 0.000 2.356 49 G HA2 0.278 4.236 3.960 -0.003 0.000 0.266 49 G HA3 0.278 4.236 3.960 -0.003 0.000 0.266 49 G C -2.104 172.987 174.900 0.319 0.000 1.312 49 G CA -0.280 44.804 45.100 -0.026 0.000 0.922 49 G HN 0.744 nan 8.290 nan 0.000 0.480 50 W N -0.710 120.708 121.300 0.198 0.000 3.074 50 W HA 0.863 5.521 4.660 -0.002 0.000 0.332 50 W C -0.779 175.674 176.519 -0.110 0.000 1.253 50 W CA -0.778 56.472 57.345 -0.158 0.000 1.180 50 W CB 0.626 29.853 29.460 -0.388 0.000 1.445 50 W HN 0.938 nan 8.180 nan 0.000 0.573 51 I N 0.298 120.947 120.570 0.132 0.000 4.587 51 I HA 0.563 4.732 4.170 -0.003 0.000 0.181 51 I C 0.784 177.008 176.117 0.180 0.000 0.749 51 I CA -0.192 61.183 61.300 0.125 0.000 1.896 51 I CB 1.527 39.577 38.000 0.084 0.000 1.139 51 I HN 0.737 nan 8.210 nan 0.000 0.374 52 T N -3.288 111.196 114.554 -0.117 0.000 2.993 52 T HA 0.215 4.563 4.350 -0.003 0.000 0.260 52 T C 1.133 175.748 174.700 -0.141 0.000 0.939 52 T CA 0.229 62.198 62.100 -0.219 0.000 0.886 52 T CB 0.137 68.679 68.868 -0.543 0.000 1.209 52 T HN 0.628 nan 8.240 nan 0.000 0.518 53 E N 2.289 122.428 120.200 -0.101 0.000 2.024 53 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 53 E C 2.131 178.719 176.600 -0.021 0.000 0.974 53 E CA 1.698 58.059 56.400 -0.066 0.000 0.810 53 E CB -0.094 29.563 29.700 -0.071 0.000 0.775 53 E HN 0.516 nan 8.360 nan 0.000 0.453 54 T N -2.752 111.799 114.554 -0.006 0.000 3.081 54 T HA 0.090 4.439 4.350 -0.003 0.000 0.255 54 T C 0.121 174.836 174.700 0.026 0.000 1.113 54 T CA 0.846 62.953 62.100 0.012 0.000 1.082 54 T CB -0.029 68.848 68.868 0.016 0.000 0.939 54 T HN 0.304 nan 8.240 nan 0.000 0.506 55 D N 0.298 120.718 120.400 0.034 0.000 3.006 55 D HA -0.124 4.514 4.640 -0.003 0.000 0.205 55 D C -0.447 175.884 176.300 0.051 0.000 1.075 55 D CA 0.859 54.894 54.000 0.059 0.000 1.000 55 D CB -1.667 39.172 40.800 0.064 0.000 1.097 55 D HN 0.651 nan 8.370 nan 0.000 0.426 56 E N 1.655 121.876 120.200 0.036 0.000 2.159 56 E HA 0.200 4.549 4.350 -0.003 0.000 0.272 56 E C -2.143 174.432 176.600 -0.041 0.000 1.138 56 E CA -1.163 55.241 56.400 0.006 0.000 0.915 56 E CB 0.643 30.349 29.700 0.010 0.000 1.028 56 E HN 0.229 nan 8.360 nan 0.000 0.423 57 P HA 0.067 nan 4.420 nan 0.000 0.274 57 P C -0.651 176.324 177.300 -0.542 0.000 1.231 57 P CA -0.407 62.534 63.100 -0.265 0.000 0.790 57 P CB 1.247 32.774 31.700 -0.288 0.000 0.951 58 T N 2.701 116.744 114.554 -0.851 0.000 2.949 58 T HA 0.463 4.812 4.350 -0.003 0.000 0.300 58 T C -0.729 173.488 174.700 -0.805 0.000 0.988 58 T CA -0.100 61.448 62.100 -0.921 0.000 0.993 58 T CB 0.058 67.986 68.868 -1.568 0.000 0.984 58 T HN 0.147 nan 8.240 nan 0.000 0.442 59 F N 1.881 121.690 119.950 -0.235 0.000 2.443 59 F HA 0.657 5.183 4.527 -0.002 0.000 0.335 59 F C 0.820 176.592 175.800 -0.046 0.000 1.104 59 F CA -1.259 56.656 58.000 -0.141 0.000 1.013 59 F CB 1.240 40.150 39.000 -0.151 0.000 1.136 59 F HN 0.580 nan 8.300 nan 0.000 0.470 60 A N 2.583 125.575 122.820 0.287 0.000 2.404 60 A HA 0.128 4.447 4.320 -0.003 0.000 0.273 60 A C 1.138 178.837 177.584 0.192 0.000 1.144 60 A CA -0.180 52.017 52.037 0.267 0.000 0.806 60 A CB -0.073 19.149 19.000 0.371 0.000 1.080 60 A HN 1.021 nan 8.150 nan 0.000 0.509 61 D N 2.207 122.673 120.400 0.111 0.000 5.834 61 D HA -0.302 4.336 4.640 -0.003 0.000 0.205 61 D C 0.859 177.121 176.300 -0.063 0.000 1.697 61 D CA 2.853 56.871 54.000 0.031 0.000 0.814 61 D CB 0.087 40.903 40.800 0.027 0.000 0.832 61 D HN 0.635 nan 8.370 nan 0.000 0.753 62 D N -1.458 118.847 120.400 -0.159 0.000 2.234 62 D HA -0.066 4.573 4.640 -0.003 0.000 0.205 62 D C 1.006 176.911 176.300 -0.659 0.000 0.962 62 D CA 0.526 54.279 54.000 -0.412 0.000 0.855 62 D CB -0.347 40.110 40.800 -0.572 0.000 0.951 62 D HN 0.415 nan 8.370 nan 0.000 0.500 63 F N 0.538 120.306 119.950 -0.304 0.000 2.777 63 F HA 0.228 4.754 4.527 -0.002 0.000 0.291 63 F C 1.124 176.580 175.800 -0.574 0.000 1.187 63 F CA -0.103 57.506 58.000 -0.651 0.000 1.406 63 F CB 0.061 38.526 39.000 -0.892 0.000 0.982 63 F HN -0.388 nan 8.300 nan 0.000 0.509 64 K N 0.434 120.689 120.400 -0.241 0.000 3.129 64 K HA 0.345 4.664 4.320 -0.003 0.000 0.241 64 K C 1.074 177.592 176.600 -0.137 0.000 1.239 64 K CA -0.156 56.033 56.287 -0.162 0.000 1.239 64 K CB -0.035 32.437 32.500 -0.047 0.000 1.347 64 K HN 0.455 nan 8.250 nan 0.000 0.435 65 G N 0.069 108.782 108.800 -0.146 0.000 2.917 65 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.202 65 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.202 65 G C 0.790 175.651 174.900 -0.066 0.000 1.302 65 G CA -0.321 44.735 45.100 -0.075 0.000 0.685 65 G HN 0.210 nan 8.290 nan 0.000 0.914 66 R N -0.361 120.142 120.500 0.005 0.000 2.476 66 R HA 0.393 4.732 4.340 -0.003 0.000 0.276 66 R C -0.462 175.682 176.300 -0.260 0.000 0.941 66 R CA -0.347 55.685 56.100 -0.114 0.000 1.088 66 R CB 0.396 30.611 30.300 -0.141 0.000 1.216 66 R HN 0.222 nan 8.270 nan 0.000 0.533 67 F N 1.733 121.429 119.950 -0.425 0.000 2.384 67 F HA 0.525 5.051 4.527 -0.002 0.000 0.338 67 F C 0.633 176.089 175.800 -0.574 0.000 1.103 67 F CA -1.016 56.654 58.000 -0.550 0.000 1.157 67 F CB 1.155 39.724 39.000 -0.719 0.000 1.167 67 F HN -0.050 nan 8.300 nan 0.000 0.529 68 A N 3.066 125.772 122.820 -0.190 0.000 2.486 68 A HA 0.801 5.120 4.320 -0.003 0.000 0.300 68 A C -1.828 175.846 177.584 0.150 0.000 1.048 68 A CA -0.508 51.530 52.037 0.002 0.000 0.696 68 A CB 0.879 19.864 19.000 -0.025 0.000 1.278 68 A HN 0.420 nan 8.150 nan 0.000 0.405 69 F N 1.416 121.479 119.950 0.189 0.000 2.495 69 F HA 0.780 5.306 4.527 -0.002 0.000 0.327 69 F C 0.683 176.527 175.800 0.073 0.000 1.103 69 F CA -0.948 57.086 58.000 0.057 0.000 0.949 69 F CB 2.205 41.208 39.000 0.004 0.000 1.142 69 F HN 0.742 nan 8.300 nan 0.000 0.457 70 S N 2.773 118.667 115.700 0.324 0.000 2.615 70 S HA 0.950 5.419 4.470 -0.003 0.000 0.269 70 S C -1.370 173.469 174.600 0.398 0.000 1.161 70 S CA -0.960 57.387 58.200 0.246 0.000 0.817 70 S CB 2.537 65.797 63.200 0.099 0.000 1.131 70 S HN 0.631 nan 8.310 nan 0.000 0.467 71 L N -1.798 119.633 121.223 0.348 0.000 2.540 71 L HA 0.892 5.231 4.340 -0.003 0.000 0.256 71 L C -1.862 175.236 176.870 0.380 0.000 1.001 71 L CA -0.658 54.491 54.840 0.514 0.000 0.843 71 L CB 1.545 43.916 42.059 0.521 0.000 1.436 71 L HN 0.649 nan 8.230 nan 0.000 0.410 72 D N 0.118 120.784 120.400 0.443 0.000 2.414 72 D HA 0.388 5.026 4.640 -0.003 0.000 0.232 72 D C 0.873 177.261 176.300 0.147 0.000 1.070 72 D CA 0.270 54.417 54.000 0.245 0.000 0.839 72 D CB 1.915 42.864 40.800 0.248 0.000 1.079 72 D HN 0.841 nan 8.370 nan 0.000 0.521 73 T N -0.176 114.480 114.554 0.169 0.000 2.985 73 T HA -0.053 4.296 4.350 -0.003 0.000 0.266 73 T C 1.379 176.109 174.700 0.051 0.000 1.076 73 T CA 0.325 62.528 62.100 0.172 0.000 1.135 73 T CB -0.063 68.916 68.868 0.186 0.000 0.890 73 T HN 0.159 nan 8.240 nan 0.000 0.480 74 S N 1.191 116.912 115.700 0.035 0.000 2.942 74 S HA 0.240 4.709 4.470 -0.003 0.000 0.244 74 S C 0.710 175.294 174.600 -0.027 0.000 1.011 74 S CA 0.186 58.389 58.200 0.006 0.000 1.102 74 S CB -0.552 62.656 63.200 0.013 0.000 0.812 74 S HN 0.687 nan 8.310 nan 0.000 0.486 75 T N -0.773 113.733 114.554 -0.079 0.000 3.320 75 T HA 0.047 4.396 4.350 -0.003 0.000 0.265 75 T C 0.008 174.528 174.700 -0.299 0.000 0.835 75 T CA 0.061 62.081 62.100 -0.133 0.000 0.839 75 T CB 0.154 68.973 68.868 -0.082 0.000 1.241 75 T HN 0.227 nan 8.240 nan 0.000 0.654 76 S N 1.767 117.181 115.700 -0.477 0.000 3.978 76 S HA -0.098 4.371 4.470 -0.003 0.000 0.402 76 S C -0.287 173.521 174.600 -1.320 0.000 0.927 76 S CA 0.530 57.979 58.200 -1.251 0.000 1.197 76 S CB -1.759 60.944 63.200 -0.828 0.000 0.855 76 S HN 0.633 nan 8.310 nan 0.000 0.524 77 T N 1.009 115.019 114.554 -0.907 0.000 2.879 77 T HA 0.750 5.099 4.350 -0.003 0.000 0.290 77 T C 0.156 174.638 174.700 -0.363 0.000 0.993 77 T CA 0.005 61.742 62.100 -0.605 0.000 0.975 77 T CB 1.917 70.485 68.868 -0.500 0.000 0.981 77 T HN 0.749 nan 8.240 nan 0.000 0.439 78 A N 2.656 125.368 122.820 -0.181 0.000 2.264 78 A HA 0.954 5.272 4.320 -0.003 0.000 0.304 78 A C -1.096 176.409 177.584 -0.131 0.000 1.100 78 A CA -0.546 51.623 52.037 0.220 0.000 0.839 78 A CB 0.425 19.749 19.000 0.540 0.000 1.121 78 A HN 0.693 nan 8.150 nan 0.000 0.496 79 F N -1.060 119.020 119.950 0.217 0.000 2.601 79 F HA 0.582 5.107 4.527 -0.002 0.000 0.309 79 F C -0.519 175.028 175.800 -0.421 0.000 1.089 79 F CA -0.521 57.449 58.000 -0.051 0.000 0.940 79 F CB 2.233 41.227 39.000 -0.010 0.000 1.273 79 F HN 0.502 nan 8.300 nan 0.000 0.450 80 L N 2.822 123.757 121.223 -0.481 0.000 2.376 80 L HA 0.612 4.951 4.340 -0.003 0.000 0.275 80 L C -1.006 175.715 176.870 -0.248 0.000 0.987 80 L CA -0.039 54.489 54.840 -0.521 0.000 0.828 80 L CB 1.588 43.088 42.059 -0.932 0.000 1.249 80 L HN 0.785 nan 8.230 nan 0.000 0.409 81 Q N 4.286 123.984 119.800 -0.171 0.000 2.445 81 Q HA 0.760 5.098 4.340 -0.003 0.000 0.281 81 Q C -1.932 173.837 176.000 -0.385 0.000 1.101 81 Q CA -0.911 54.757 55.803 -0.225 0.000 0.833 81 Q CB 2.156 30.807 28.738 -0.145 0.000 1.416 81 Q HN 0.786 nan 8.270 nan 0.000 0.451 82 L N 2.326 123.492 121.223 -0.095 0.000 2.661 82 L HA 0.445 4.784 4.340 -0.003 0.000 0.263 82 L C -1.268 175.581 176.870 -0.035 0.000 0.956 82 L CA -0.664 54.129 54.840 -0.079 0.000 0.918 82 L CB 2.057 44.068 42.059 -0.080 0.000 1.280 82 L HN 0.558 nan 8.230 nan 0.000 0.416 83 K N 0.926 121.319 120.400 -0.011 0.000 2.168 83 K HA 0.397 4.716 4.320 -0.003 0.000 0.239 83 K C 0.678 177.298 176.600 0.033 0.000 0.999 83 K CA -0.429 55.867 56.287 0.014 0.000 0.900 83 K CB 1.121 33.639 32.500 0.028 0.000 1.111 83 K HN 0.334 nan 8.250 nan 0.000 0.452 84 N N 0.785 119.506 118.700 0.035 0.000 2.106 84 N HA -0.189 4.549 4.740 -0.003 0.000 0.188 84 N C 1.022 176.572 175.510 0.067 0.000 1.029 84 N CA 1.492 54.568 53.050 0.044 0.000 0.848 84 N CB 0.116 38.623 38.487 0.034 0.000 1.007 84 N HN 0.677 nan 8.380 nan 0.000 0.423 85 E N 0.204 120.446 120.200 0.071 0.000 2.233 85 E HA -0.254 4.095 4.350 -0.003 0.000 0.199 85 E C 0.725 177.413 176.600 0.146 0.000 1.004 85 E CA 1.450 57.905 56.400 0.092 0.000 0.819 85 E CB -0.207 29.541 29.700 0.079 0.000 0.738 85 E HN 0.387 nan 8.360 nan 0.000 0.478 86 D N 1.149 121.650 120.400 0.168 0.000 2.218 86 D HA -0.109 4.529 4.640 -0.003 0.000 0.204 86 D C 0.834 177.310 176.300 0.293 0.000 0.976 86 D CA 1.468 55.630 54.000 0.270 0.000 0.853 86 D CB -0.592 40.322 40.800 0.190 0.000 0.939 86 D HN 0.292 nan 8.370 nan 0.000 0.481 87 T N -0.243 114.422 114.554 0.185 0.000 2.866 87 T HA 0.341 4.690 4.350 -0.003 0.000 0.293 87 T C -0.064 174.738 174.700 0.169 0.000 1.005 87 T CA 0.371 62.572 62.100 0.170 0.000 1.162 87 T CB 0.335 69.265 68.868 0.104 0.000 0.968 87 T HN 0.223 nan 8.240 nan 0.000 0.530 88 A N 3.785 126.715 122.820 0.182 0.000 2.429 88 A HA 0.552 4.870 4.320 -0.003 0.000 0.295 88 A C -0.464 177.152 177.584 0.053 0.000 1.032 88 A CA -0.792 51.286 52.037 0.068 0.000 0.572 88 A CB 0.233 19.212 19.000 -0.037 0.000 1.487 88 A HN 0.776 nan 8.150 nan 0.000 0.632 89 T N 1.201 115.679 114.554 -0.127 0.000 2.791 89 T HA 0.610 4.959 4.350 -0.003 0.000 0.288 89 T C -1.478 172.949 174.700 -0.455 0.000 0.999 89 T CA 0.229 62.202 62.100 -0.213 0.000 0.952 89 T CB 0.143 68.838 68.868 -0.289 0.000 0.938 89 T HN 0.370 nan 8.240 nan 0.000 0.444 90 Y N 2.825 123.009 120.300 -0.192 0.000 2.326 90 Y HA 0.571 5.119 4.550 -0.003 0.000 0.337 90 Y C -0.183 175.701 175.900 -0.027 0.000 1.023 90 Y CA -1.093 57.012 58.100 0.007 0.000 1.143 90 Y CB 0.702 39.298 38.460 0.227 0.000 1.183 90 Y HN 0.529 nan 8.280 nan 0.000 0.485 91 F N 2.111 122.294 119.950 0.388 0.000 2.508 91 F HA 0.552 5.078 4.527 -0.002 0.000 0.325 91 F C -0.118 175.646 175.800 -0.060 0.000 1.090 91 F CA -1.502 56.649 58.000 0.250 0.000 0.945 91 F CB 0.977 40.229 39.000 0.420 0.000 1.156 91 F HN 0.455 nan 8.300 nan 0.000 0.463 92 c N 2.559 121.050 118.600 -0.182 0.000 2.319 92 c HA 0.933 5.501 4.570 -0.003 0.000 0.335 92 c C 0.131 173.891 174.090 -0.550 0.000 1.274 92 c CA -0.881 54.935 56.329 -0.855 0.000 1.806 92 c CB 0.222 41.953 42.510 -1.298 0.000 2.329 92 c HN 0.933 nan 8.230 nan 0.000 0.524 93 V N 2.910 122.394 119.914 -0.717 0.000 3.156 93 V HA 1.011 5.130 4.120 -0.003 0.000 0.311 93 V C -0.711 175.075 176.094 -0.512 0.000 1.208 93 V CA -0.838 61.013 62.300 -0.748 0.000 1.063 93 V CB 2.069 32.996 31.823 -1.493 0.000 1.098 93 V HN 1.340 nan 8.190 nan 0.000 0.452 94 R N -0.422 119.827 120.500 -0.419 0.000 2.712 94 R HA 0.582 4.920 4.340 -0.003 0.000 0.272 94 R C -1.345 174.834 176.300 -0.202 0.000 1.032 94 R CA -0.764 55.193 56.100 -0.240 0.000 0.874 94 R CB 1.211 31.380 30.300 -0.218 0.000 1.256 94 R HN 0.697 nan 8.270 nan 0.000 0.468 95 D N 0.622 120.879 120.400 -0.238 0.000 2.481 95 D HA 0.316 4.954 4.640 -0.003 0.000 0.283 95 D C 0.009 176.101 176.300 -0.346 0.000 1.192 95 D CA -0.621 53.246 54.000 -0.221 0.000 1.100 95 D CB 0.729 41.423 40.800 -0.176 0.000 1.166 95 D HN 0.640 nan 8.370 nan 0.000 0.584 96 R N -0.953 119.370 120.500 -0.296 0.000 2.617 96 R HA 0.225 4.563 4.340 -0.003 0.000 0.432 96 R C -0.349 175.910 176.300 -0.069 0.000 1.018 96 R CA -0.490 55.453 56.100 -0.260 0.000 1.077 96 R CB -0.843 29.429 30.300 -0.047 0.000 1.394 96 R HN 0.636 nan 8.270 nan 0.000 0.608 97 H N 0.302 119.255 119.070 -0.194 0.000 2.756 97 H HA -0.159 4.395 4.556 -0.002 0.000 0.315 97 H C -1.202 174.187 175.328 0.101 0.000 1.210 97 H CA 0.258 56.346 56.048 0.066 0.000 1.150 97 H CB -0.535 29.375 29.762 0.247 0.000 1.463 97 H HN 0.485 nan 8.280 nan 0.000 0.427 98 D N 0.051 120.572 120.400 0.202 0.000 2.185 98 D HA 0.155 4.794 4.640 -0.003 0.000 0.247 98 D C -0.251 176.234 176.300 0.307 0.000 1.027 98 D CA -0.487 53.638 54.000 0.209 0.000 0.861 98 D CB 0.593 41.433 40.800 0.066 0.000 1.202 98 D HN 0.214 nan 8.370 nan 0.000 0.453 99 Y N 1.828 122.148 120.300 0.033 0.000 3.103 99 Y HA 0.150 4.699 4.550 -0.002 0.000 0.389 99 Y C -0.313 175.572 175.900 -0.024 0.000 1.082 99 Y CA -0.223 57.895 58.100 0.030 0.000 1.987 99 Y CB -0.798 37.683 38.460 0.034 0.000 2.096 99 Y HN 0.178 nan 8.280 nan 0.000 0.423 100 F N -0.601 119.175 119.950 -0.290 0.000 2.443 100 F HA 0.301 4.826 4.527 -0.003 0.000 0.369 100 F C 1.115 176.802 175.800 -0.189 0.000 1.090 100 F CA -1.297 56.474 58.000 -0.380 0.000 1.129 100 F CB 0.809 39.493 39.000 -0.526 0.000 1.367 100 F HN -0.048 nan 8.300 nan 0.000 0.465 101 T N 0.882 115.377 114.554 -0.100 0.000 2.901 101 T HA 0.021 4.369 4.350 -0.003 0.000 0.252 101 T C -0.079 174.397 174.700 -0.375 0.000 1.035 101 T CA 1.191 63.100 62.100 -0.319 0.000 1.142 101 T CB -0.047 68.407 68.868 -0.690 0.000 0.869 101 T HN 0.131 nan 8.240 nan 0.000 0.442 102 Y N -0.086 120.204 120.300 -0.017 0.000 2.331 102 Y HA 0.510 5.058 4.550 -0.003 0.000 0.338 102 Y C -0.696 175.212 175.900 0.014 0.000 0.976 102 Y CA -1.991 56.135 58.100 0.043 0.000 1.137 102 Y CB 0.569 39.000 38.460 -0.048 0.000 1.172 102 Y HN 0.145 nan 8.280 nan 0.000 0.478 103 W N 0.987 122.290 121.300 0.005 0.000 2.671 103 W HA 0.728 5.386 4.660 -0.003 0.000 0.360 103 W C 0.450 176.989 176.519 0.033 0.000 1.128 103 W CA -1.165 56.159 57.345 -0.035 0.000 1.184 103 W CB 1.154 30.545 29.460 -0.115 0.000 1.415 103 W HN 0.675 nan 8.180 nan 0.000 0.604 104 G N 0.563 109.570 108.800 0.345 0.000 2.528 104 G HA2 0.276 4.234 3.960 -0.003 0.000 0.289 104 G HA3 0.276 4.234 3.960 -0.003 0.000 0.289 104 G C 0.522 175.663 174.900 0.401 0.000 1.192 104 G CA -0.450 44.818 45.100 0.281 0.000 0.921 104 G HN 0.495 nan 8.290 nan 0.000 0.512 105 Q N -0.103 119.870 119.800 0.289 0.000 2.311 105 Q HA 0.221 4.559 4.340 -0.003 0.000 0.203 105 Q C 0.863 177.080 176.000 0.361 0.000 0.954 105 Q CA 1.040 57.014 55.803 0.285 0.000 0.885 105 Q CB -0.150 28.688 28.738 0.167 0.000 0.963 105 Q HN 1.777 nan 8.270 nan 0.000 0.471 106 G N 0.384 109.348 108.800 0.275 0.000 2.674 106 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.686 106 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.686 106 G C -1.089 173.807 174.900 -0.007 0.000 1.195 106 G CA -0.247 44.825 45.100 -0.048 0.000 0.776 106 G HN 0.405 nan 8.290 nan 0.000 0.654 107 T N 0.412 114.955 114.554 -0.017 0.000 2.937 107 T HA 0.717 5.065 4.350 -0.003 0.000 0.297 107 T C 0.372 175.114 174.700 0.071 0.000 0.991 107 T CA 0.530 62.663 62.100 0.056 0.000 0.990 107 T CB 1.088 70.020 68.868 0.106 0.000 0.991 107 T HN 1.158 nan 8.240 nan 0.000 0.440 108 T N 3.817 118.405 114.554 0.056 0.000 2.897 108 T HA 0.555 4.904 4.350 -0.003 0.000 0.294 108 T C -0.105 174.660 174.700 0.109 0.000 1.004 108 T CA -0.596 61.554 62.100 0.084 0.000 1.106 108 T CB 1.189 70.090 68.868 0.055 0.000 0.949 108 T HN 0.536 nan 8.240 nan 0.000 0.520 109 V N 3.231 123.243 119.914 0.164 0.000 2.448 109 V HA 0.463 4.582 4.120 -0.003 0.000 0.295 109 V C 0.143 176.301 176.094 0.106 0.000 1.025 109 V CA -0.716 61.647 62.300 0.104 0.000 0.859 109 V CB 1.948 33.807 31.823 0.059 0.000 0.988 109 V HN 1.022 nan 8.190 nan 0.000 0.431 110 T N 4.429 119.021 114.554 0.063 0.000 2.797 110 T HA 0.615 4.963 4.350 -0.003 0.000 0.279 110 T C -0.442 174.281 174.700 0.039 0.000 0.991 110 T CA -0.392 61.741 62.100 0.056 0.000 0.979 110 T CB 1.620 70.515 68.868 0.044 0.000 0.943 110 T HN 0.365 nan 8.240 nan 0.000 0.444 111 V N 2.637 122.577 119.914 0.043 0.000 2.417 111 V HA 0.858 4.976 4.120 -0.003 0.000 0.291 111 V C -0.022 176.087 176.094 0.026 0.000 1.024 111 V CA -0.610 61.707 62.300 0.028 0.000 0.861 111 V CB 1.480 33.323 31.823 0.033 0.000 0.985 111 V HN 0.928 nan 8.190 nan 0.000 0.436 112 S N 2.306 118.016 115.700 0.017 0.000 2.579 112 S HA 0.281 4.750 4.470 -0.003 0.000 0.290 112 S C 0.732 175.338 174.600 0.010 0.000 1.123 112 S CA 0.007 58.217 58.200 0.016 0.000 0.894 112 S CB 1.951 65.163 63.200 0.019 0.000 1.095 112 S HN 0.687 nan 8.310 nan 0.000 0.450 113 S N 2.559 118.264 115.700 0.009 0.000 2.382 113 S HA 0.072 4.540 4.470 -0.003 0.000 0.228 113 S C 1.272 175.876 174.600 0.006 0.000 1.027 113 S CA 0.946 59.150 58.200 0.006 0.000 0.991 113 S CB -0.621 62.583 63.200 0.006 0.000 0.823 113 S HN 1.235 nan 8.310 nan 0.000 0.469 114 A N 2.921 125.747 122.820 0.009 0.000 2.587 114 A HA 0.156 4.474 4.320 -0.003 0.000 0.233 114 A C 0.386 177.974 177.584 0.008 0.000 1.049 114 A CA 0.317 52.359 52.037 0.010 0.000 0.754 114 A CB 0.128 19.135 19.000 0.013 0.000 0.977 114 A HN 0.264 nan 8.150 nan 0.000 0.509 115 K N 2.268 122.672 120.400 0.007 0.000 2.221 115 K HA 0.343 4.662 4.320 -0.003 0.000 0.258 115 K C -0.322 176.281 176.600 0.006 0.000 0.944 115 K CA -0.577 55.713 56.287 0.005 0.000 0.823 115 K CB 0.801 33.303 32.500 0.003 0.000 1.113 115 K HN 0.589 nan 8.250 nan 0.000 0.431 116 T N 2.808 117.365 114.554 0.006 0.000 2.341 116 T HA -0.069 4.279 4.350 -0.003 0.000 0.216 116 T C -0.201 174.502 174.700 0.005 0.000 1.109 116 T CA 1.084 63.187 62.100 0.006 0.000 1.555 116 T CB -0.655 68.216 68.868 0.005 0.000 1.075 116 T HN 0.400 nan 8.240 nan 0.000 0.466 117 T N 6.401 120.959 114.554 0.006 0.000 2.812 117 T HA 0.490 4.838 4.350 -0.003 0.000 0.282 117 T C -1.827 172.875 174.700 0.004 0.000 0.990 117 T CA -1.141 60.963 62.100 0.006 0.000 0.960 117 T CB 1.514 70.388 68.868 0.010 0.000 0.948 117 T HN 0.405 nan 8.240 nan 0.000 0.438 118 P HA 0.375 nan 4.420 nan 0.000 0.275 118 P C -2.432 174.862 177.300 -0.011 0.000 1.228 118 P CA -1.157 61.939 63.100 -0.007 0.000 0.786 118 P CB 0.023 31.716 31.700 -0.011 0.000 0.927 119 P HA 0.104 nan 4.420 nan 0.000 0.272 119 P C -0.653 176.608 177.300 -0.065 0.000 1.223 119 P CA -0.186 62.898 63.100 -0.026 0.000 0.784 119 P CB 0.509 32.193 31.700 -0.027 0.000 0.923 120 S N 0.682 116.329 115.700 -0.088 0.000 2.442 120 S HA 0.390 4.859 4.470 -0.003 0.000 0.297 120 S C 0.171 174.500 174.600 -0.451 0.000 1.131 120 S CA -0.803 57.260 58.200 -0.229 0.000 1.092 120 S CB 1.155 64.271 63.200 -0.140 0.000 0.998 120 S HN 0.276 nan 8.310 nan 0.000 0.478 121 V N 3.613 123.222 119.914 -0.507 0.000 2.481 121 V HA 0.444 4.562 4.120 -0.003 0.000 0.286 121 V C -1.191 174.461 176.094 -0.737 0.000 1.042 121 V CA -0.612 61.410 62.300 -0.463 0.000 0.928 121 V CB 0.243 31.941 31.823 -0.209 0.000 0.986 121 V HN 0.813 nan 8.190 nan 0.000 0.462 122 Y N 4.307 124.610 120.300 0.005 0.000 2.391 122 Y HA 0.601 5.149 4.550 -0.003 0.000 0.341 122 Y C -1.858 174.045 175.900 0.004 0.000 0.965 122 Y CA -2.658 55.444 58.100 0.004 0.000 1.067 122 Y CB 1.534 39.997 38.460 0.004 0.000 1.199 122 Y HN 0.512 nan 8.280 nan 0.000 0.450 123 P HA 0.245 nan 4.420 nan 0.000 0.286 123 P C -0.831 176.517 177.300 0.079 0.000 1.269 123 P CA -0.442 62.706 63.100 0.079 0.000 0.787 123 P CB 1.635 33.367 31.700 0.055 0.000 0.920 124 L N 2.865 124.123 121.223 0.058 0.000 2.598 124 L HA 0.348 4.687 4.340 -0.003 0.000 0.241 124 L C 0.804 177.693 176.870 0.031 0.000 1.244 124 L CA -0.744 54.123 54.840 0.045 0.000 1.198 124 L CB -0.847 41.236 42.059 0.041 0.000 1.448 124 L HN 0.473 nan 8.230 nan 0.000 0.406 125 A N 2.473 125.311 122.820 0.030 0.000 2.407 125 A HA 0.586 4.904 4.320 -0.003 0.000 0.248 125 A C -1.797 175.797 177.584 0.017 0.000 1.082 125 A CA -0.827 51.222 52.037 0.021 0.000 0.785 125 A CB -0.538 18.475 19.000 0.021 0.000 1.020 125 A HN 0.468 nan 8.150 nan 0.000 0.489 126 P HA 0.257 nan 4.420 nan 0.000 0.265 126 P C 0.823 178.128 177.300 0.009 0.000 1.193 126 P CA 0.652 63.758 63.100 0.010 0.000 0.765 126 P CB 1.011 32.717 31.700 0.009 0.000 0.823 127 G N 0.717 109.521 108.800 0.007 0.000 2.850 127 G HA2 0.087 4.045 3.960 -0.003 0.000 0.207 127 G HA3 0.087 4.045 3.960 -0.003 0.000 0.207 127 G C 0.371 175.273 174.900 0.004 0.000 1.174 127 G CA 0.238 45.341 45.100 0.005 0.000 0.844 127 G HN 0.603 nan 8.290 nan 0.000 0.635 128 S N 0.000 115.702 115.700 0.003 0.000 2.498 128 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 128 S CA 0.000 58.202 58.200 0.003 0.000 1.107 128 S CB 0.000 63.202 63.200 0.003 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517