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 1w7i_1_B DATA FIRST_RESID 3 DATA SEQUENCE EFNKDQLEEF KEAFELFDRV GDGKILYSQC GDVMRALGQN PTNAEVLKVL DATA SEQUENCE GNPKSDELKS RRVDFETFLP MLQAVAKNRX XXTYEDYLEG FRVFDKEGNG DATA SEQUENCE KVMGAELRHV LTTLGEKMTE EEVETVLAGH EDSNGCINYE AFLKHILS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.278 176.600 -0.537 0.000 1.382 3 E CA 0.000 56.090 56.400 -0.517 0.000 0.976 3 E CB 0.000 29.471 29.700 -0.382 0.000 0.812 4 F N 1.994 121.957 119.950 0.022 0.000 2.565 4 F HA 0.535 5.055 4.527 -0.012 0.000 0.313 4 F C -0.219 175.573 175.800 -0.013 0.000 1.091 4 F CA -0.831 57.177 58.000 0.013 0.000 0.915 4 F CB 1.786 40.817 39.000 0.052 0.000 1.208 4 F HN 0.511 nan 8.300 nan 0.000 0.453 5 N N -0.064 118.740 118.700 0.174 0.000 2.563 5 N HA 0.577 5.310 4.740 -0.012 0.000 0.288 5 N C 0.666 176.184 175.510 0.012 0.000 1.246 5 N CA -0.223 52.867 53.050 0.066 0.000 0.946 5 N CB 0.591 39.099 38.487 0.035 0.000 1.213 5 N HN 0.482 nan 8.380 nan 0.000 0.578 6 K N -0.500 119.897 120.400 -0.006 0.000 2.026 6 K HA -0.132 4.181 4.320 -0.012 0.000 0.208 6 K C 1.440 177.994 176.600 -0.078 0.000 1.048 6 K CA 1.997 58.266 56.287 -0.029 0.000 0.929 6 K CB -1.557 30.933 32.500 -0.018 0.000 0.713 6 K HN 0.737 nan 8.250 nan 0.000 0.439 7 D N 0.087 120.440 120.400 -0.078 0.000 2.149 7 D HA -0.167 4.466 4.640 -0.012 0.000 0.198 7 D C 2.151 178.333 176.300 -0.197 0.000 0.990 7 D CA 1.411 55.349 54.000 -0.104 0.000 0.839 7 D CB 0.163 40.921 40.800 -0.069 0.000 0.948 7 D HN 0.622 nan 8.370 nan 0.000 0.460 8 Q N 0.069 119.702 119.800 -0.279 0.000 2.123 8 Q HA -0.023 4.310 4.340 -0.012 0.000 0.199 8 Q C 2.536 178.013 176.000 -0.870 0.000 0.966 8 Q CA 0.410 55.822 55.803 -0.651 0.000 0.845 8 Q CB 0.090 28.468 28.738 -0.599 0.000 0.907 8 Q HN 0.326 nan 8.270 nan 0.000 0.439 9 L N 0.482 121.465 121.223 -0.399 0.000 2.191 9 L HA -0.201 4.132 4.340 -0.012 0.000 0.212 9 L C 2.650 179.406 176.870 -0.192 0.000 1.103 9 L CA 1.479 56.223 54.840 -0.161 0.000 0.769 9 L CB -0.589 41.472 42.059 0.003 0.000 0.908 9 L HN 0.365 nan 8.230 nan 0.000 0.438 10 E N 0.247 120.328 120.200 -0.198 0.000 2.122 10 E HA -0.216 4.127 4.350 -0.012 0.000 0.190 10 E C 1.955 178.493 176.600 -0.103 0.000 0.977 10 E CA 0.867 57.174 56.400 -0.155 0.000 0.820 10 E CB -0.412 29.222 29.700 -0.110 0.000 0.770 10 E HN 0.599 nan 8.360 nan 0.000 0.462 11 E N -1.244 118.889 120.200 -0.112 0.000 2.153 11 E HA -0.123 4.220 4.350 -0.012 0.000 0.194 11 E C 1.632 178.372 176.600 0.234 0.000 0.988 11 E CA 1.236 57.642 56.400 0.010 0.000 0.811 11 E CB -0.172 29.500 29.700 -0.048 0.000 0.746 11 E HN 0.502 nan 8.360 nan 0.000 0.466 12 F N 0.859 120.818 119.950 0.015 0.000 2.219 12 F HA 0.116 4.636 4.527 -0.011 0.000 0.294 12 F C 2.272 178.147 175.800 0.124 0.000 1.086 12 F CA 0.735 58.816 58.000 0.135 0.000 1.330 12 F CB -0.690 38.448 39.000 0.230 0.000 1.047 12 F HN -0.042 nan 8.300 nan 0.000 0.495 13 K N 0.697 121.063 120.400 -0.056 0.000 2.288 13 K HA -0.112 4.201 4.320 -0.012 0.000 0.201 13 K C 2.192 178.776 176.600 -0.027 0.000 1.048 13 K CA 1.243 57.291 56.287 -0.397 0.000 0.956 13 K CB 0.097 32.096 32.500 -0.835 0.000 0.746 13 K HN 0.284 nan 8.250 nan 0.000 0.461 14 E N 0.555 120.771 120.200 0.027 0.000 2.028 14 E HA -0.090 4.253 4.350 -0.012 0.000 0.190 14 E C 1.878 178.540 176.600 0.104 0.000 0.984 14 E CA 1.205 57.634 56.400 0.049 0.000 0.800 14 E CB -0.878 28.844 29.700 0.036 0.000 0.758 14 E HN 0.492 nan 8.360 nan 0.000 0.448 15 A N -0.520 122.403 122.820 0.171 0.000 1.978 15 A HA 0.050 4.363 4.320 -0.012 0.000 0.220 15 A C 2.173 179.942 177.584 0.309 0.000 1.170 15 A CA 1.606 53.774 52.037 0.219 0.000 0.636 15 A CB -0.606 18.553 19.000 0.265 0.000 0.810 15 A HN 0.581 nan 8.150 nan 0.000 0.448 16 F N 0.933 120.970 119.950 0.144 0.000 2.206 16 F HA -0.075 4.444 4.527 -0.012 0.000 0.298 16 F C 2.319 178.178 175.800 0.098 0.000 1.090 16 F CA 1.820 59.885 58.000 0.108 0.000 1.323 16 F CB -0.029 39.052 39.000 0.136 0.000 1.028 16 F HN 0.212 nan 8.300 nan 0.000 0.492 17 E N 0.343 120.654 120.200 0.185 0.000 2.371 17 E HA -0.026 4.317 4.350 -0.012 0.000 0.194 17 E C 2.176 178.761 176.600 -0.026 0.000 1.012 17 E CA 0.709 57.151 56.400 0.070 0.000 0.860 17 E CB -0.486 29.267 29.700 0.087 0.000 0.811 17 E HN 0.523 nan 8.360 nan 0.000 0.502 18 L N -0.861 120.331 121.223 -0.051 0.000 2.141 18 L HA -0.003 4.330 4.340 -0.012 0.000 0.209 18 L C 1.818 178.504 176.870 -0.307 0.000 1.094 18 L CA 1.212 55.939 54.840 -0.188 0.000 0.763 18 L CB -0.234 41.669 42.059 -0.259 0.000 0.908 18 L HN 0.254 nan 8.230 nan 0.000 0.437 19 F N -0.794 119.045 119.950 -0.186 0.000 2.797 19 F HA 0.003 4.523 4.527 -0.011 0.000 0.302 19 F C 0.939 176.593 175.800 -0.243 0.000 1.130 19 F CA -0.283 57.579 58.000 -0.230 0.000 1.387 19 F CB -0.210 38.596 39.000 -0.324 0.000 1.107 19 F HN -0.001 nan 8.300 nan 0.000 0.577 20 D N 0.779 121.123 120.400 -0.093 0.000 2.374 20 D HA 0.086 4.719 4.640 -0.012 0.000 0.240 20 D C 0.585 176.855 176.300 -0.050 0.000 1.229 20 D CA -0.015 53.934 54.000 -0.084 0.000 0.895 20 D CB 0.378 41.139 40.800 -0.065 0.000 1.046 20 D HN 0.104 nan 8.370 nan 0.000 0.498 21 R N 3.159 123.637 120.500 -0.035 0.000 2.721 21 R HA 0.179 4.512 4.340 -0.012 0.000 0.296 21 R C 0.138 176.429 176.300 -0.016 0.000 1.174 21 R CA -0.059 56.025 56.100 -0.028 0.000 1.129 21 R CB 0.535 30.822 30.300 -0.020 0.000 1.316 21 R HN 0.345 nan 8.270 nan 0.000 0.571 22 V N -1.997 117.910 119.914 -0.011 0.000 3.155 22 V HA 0.237 4.350 4.120 -0.012 0.000 0.225 22 V C 0.968 177.064 176.094 0.003 0.000 1.462 22 V CA 0.498 62.797 62.300 -0.001 0.000 1.270 22 V CB 1.152 32.979 31.823 0.006 0.000 1.112 22 V HN 0.435 nan 8.190 nan 0.000 0.479 23 G N 2.360 111.164 108.800 0.007 0.000 2.226 23 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.176 23 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.176 23 G C 0.176 175.092 174.900 0.027 0.000 1.042 23 G CA 0.381 45.489 45.100 0.014 0.000 0.732 23 G HN 0.615 nan 8.290 nan 0.000 0.494 24 D N -0.733 119.690 120.400 0.038 0.000 2.441 24 D HA 0.334 4.967 4.640 -0.012 0.000 0.210 24 D C 1.663 178.013 176.300 0.082 0.000 1.102 24 D CA 0.616 54.648 54.000 0.053 0.000 0.840 24 D CB -0.171 40.659 40.800 0.050 0.000 0.990 24 D HN 1.534 nan 8.370 nan 0.000 0.505 25 G N 0.889 109.748 108.800 0.097 0.000 2.141 25 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.242 25 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.242 25 G C 0.044 175.104 174.900 0.267 0.000 0.982 25 G CA 0.432 45.632 45.100 0.166 0.000 0.662 25 G HN 0.507 nan 8.290 nan 0.000 0.527 26 K N -0.441 120.066 120.400 0.177 0.000 2.433 26 K HA 0.841 5.154 4.320 -0.012 0.000 0.252 26 K C 0.169 176.780 176.600 0.018 0.000 1.015 26 K CA -0.798 55.604 56.287 0.192 0.000 0.860 26 K CB 2.242 34.840 32.500 0.163 0.000 1.359 26 K HN 0.467 nan 8.250 nan 0.000 0.452 27 I N -3.125 117.435 120.570 -0.016 0.000 3.239 27 I HA 0.675 4.838 4.170 -0.012 0.000 0.314 27 I C -0.382 175.738 176.117 0.005 0.000 1.126 27 I CA -1.488 59.741 61.300 -0.118 0.000 0.973 27 I CB 1.162 38.933 38.000 -0.381 0.000 1.252 27 I HN 0.439 nan 8.210 nan 0.000 0.463 28 L N 0.867 122.089 121.223 -0.001 0.000 2.395 28 L HA 0.354 4.687 4.340 -0.012 0.000 0.269 28 L C 0.819 177.760 176.870 0.118 0.000 1.133 28 L CA -0.241 54.644 54.840 0.075 0.000 0.812 28 L CB -0.674 41.413 42.059 0.046 0.000 1.125 28 L HN 0.816 nan 8.230 nan 0.000 0.452 29 Y N 1.441 121.743 120.300 0.003 0.000 2.193 29 Y HA -0.297 4.246 4.550 -0.012 0.000 0.285 29 Y C 2.979 178.878 175.900 -0.001 0.000 1.166 29 Y CA 2.579 60.690 58.100 0.017 0.000 1.181 29 Y CB -0.313 38.160 38.460 0.021 0.000 0.976 29 Y HN 0.871 nan 8.280 nan 0.000 0.520 30 S N -0.798 114.977 115.700 0.124 0.000 2.368 30 S HA -0.243 4.220 4.470 -0.012 0.000 0.224 30 S C 1.786 176.369 174.600 -0.028 0.000 1.029 30 S CA 1.277 59.504 58.200 0.045 0.000 0.988 30 S CB -0.615 62.608 63.200 0.039 0.000 0.838 30 S HN 0.557 nan 8.310 nan 0.000 0.462 31 Q N 0.187 119.948 119.800 -0.065 0.000 2.291 31 Q HA -0.049 4.284 4.340 -0.012 0.000 0.206 31 Q C 2.320 178.156 176.000 -0.274 0.000 0.976 31 Q CA 1.230 56.925 55.803 -0.180 0.000 0.875 31 Q CB -0.715 27.903 28.738 -0.199 0.000 0.927 31 Q HN 0.660 nan 8.270 nan 0.000 0.450 32 C N 0.114 119.311 119.300 -0.172 0.000 2.403 32 C HA -0.166 4.287 4.460 -0.012 0.000 0.277 32 C C 2.628 177.589 174.990 -0.049 0.000 1.248 32 C CA 1.049 60.017 59.018 -0.083 0.000 1.762 32 C CB -1.455 26.289 27.740 0.006 0.000 2.014 32 C HN 0.742 nan 8.230 nan 0.000 0.486 33 G N 0.569 109.322 108.800 -0.078 0.000 2.421 33 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.216 33 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.216 33 G C 1.196 176.029 174.900 -0.112 0.000 1.171 33 G CA 1.176 46.238 45.100 -0.063 0.000 0.775 33 G HN 0.536 nan 8.290 nan 0.000 0.543 34 D N 0.498 120.778 120.400 -0.200 0.000 2.103 34 D HA -0.149 4.484 4.640 -0.012 0.000 0.190 34 D C 2.814 178.887 176.300 -0.378 0.000 0.997 34 D CA 1.552 55.385 54.000 -0.279 0.000 0.833 34 D CB -0.641 39.910 40.800 -0.415 0.000 0.961 34 D HN 0.200 nan 8.370 nan 0.000 0.447 35 V N 1.562 121.107 119.914 -0.614 0.000 2.231 35 V HA -0.315 3.798 4.120 -0.012 0.000 0.248 35 V C 2.706 178.733 176.094 -0.111 0.000 1.054 35 V CA 1.906 63.920 62.300 -0.476 0.000 1.015 35 V CB -0.606 30.928 31.823 -0.482 0.000 0.638 35 V HN 0.189 nan 8.190 nan 0.000 0.444 36 M N -0.838 118.758 119.600 -0.007 0.000 2.144 36 M HA -0.236 4.237 4.480 -0.012 0.000 0.260 36 M C 2.427 178.715 176.300 -0.020 0.000 1.067 36 M CA 1.951 57.260 55.300 0.014 0.000 1.095 36 M CB -0.521 32.090 32.600 0.018 0.000 1.365 36 M HN 0.247 nan 8.290 nan 0.000 0.406 37 R N -0.090 120.396 120.500 -0.022 0.000 2.073 37 R HA -0.013 4.319 4.340 -0.012 0.000 0.229 37 R C 2.383 178.696 176.300 0.023 0.000 1.120 37 R CA 1.331 57.433 56.100 0.003 0.000 0.967 37 R CB -0.583 29.719 30.300 0.004 0.000 0.862 37 R HN 0.389 nan 8.270 nan 0.000 0.436 38 A N 1.095 123.932 122.820 0.029 0.000 1.986 38 A HA -0.136 4.177 4.320 -0.012 0.000 0.220 38 A C 1.513 179.136 177.584 0.064 0.000 1.171 38 A CA 1.294 53.383 52.037 0.087 0.000 0.640 38 A CB -0.171 18.942 19.000 0.187 0.000 0.811 38 A HN 0.105 nan 8.150 nan 0.000 0.451 39 L N -0.957 120.271 121.223 0.008 0.000 2.783 39 L HA 0.372 4.705 4.340 -0.012 0.000 0.236 39 L C 1.546 178.405 176.870 -0.018 0.000 1.225 39 L CA 0.871 55.684 54.840 -0.044 0.000 1.026 39 L CB -0.308 41.595 42.059 -0.260 0.000 1.314 39 L HN 0.567 nan 8.230 nan 0.000 0.489 40 G N -2.118 106.697 108.800 0.026 0.000 2.195 40 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.246 40 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.246 40 G C 0.597 175.524 174.900 0.045 0.000 0.984 40 G CA -0.196 44.932 45.100 0.047 0.000 0.633 40 G HN 0.337 nan 8.290 nan 0.000 0.525 41 Q N 0.319 120.134 119.800 0.025 0.000 2.318 41 Q HA 0.439 4.772 4.340 -0.012 0.000 0.222 41 Q C 0.169 176.192 176.000 0.038 0.000 1.003 41 Q CA -0.155 55.666 55.803 0.031 0.000 0.936 41 Q CB 0.436 29.179 28.738 0.009 0.000 1.204 41 Q HN 0.529 nan 8.270 nan 0.000 0.524 42 N N 1.327 120.054 118.700 0.045 0.000 2.664 42 N HA 0.211 4.944 4.740 -0.012 0.000 0.287 42 N C -2.444 173.086 175.510 0.034 0.000 1.869 42 N CA -0.719 52.361 53.050 0.049 0.000 0.832 42 N CB 1.346 39.883 38.487 0.083 0.000 1.293 42 N HN 0.364 nan 8.380 nan 0.000 0.498 43 P HA 0.102 nan 4.420 nan 0.000 0.278 43 P C 0.240 177.541 177.300 0.002 0.000 1.238 43 P CA 0.089 63.193 63.100 0.007 0.000 0.794 43 P CB 0.750 32.448 31.700 -0.003 0.000 0.955 44 T N -0.690 113.862 114.554 -0.002 0.000 2.884 44 T HA 0.087 4.430 4.350 -0.012 0.000 0.298 44 T C 1.329 176.025 174.700 -0.007 0.000 0.998 44 T CA -0.623 61.473 62.100 -0.008 0.000 1.124 44 T CB 0.016 68.877 68.868 -0.012 0.000 0.931 44 T HN 0.242 nan 8.240 nan 0.000 0.531 45 N N 1.743 120.439 118.700 -0.007 0.000 2.242 45 N HA -0.218 4.515 4.740 -0.012 0.000 0.191 45 N C 1.998 177.506 175.510 -0.002 0.000 1.005 45 N CA 1.584 54.632 53.050 -0.005 0.000 0.877 45 N CB -0.650 37.834 38.487 -0.004 0.000 0.983 45 N HN 0.881 nan 8.380 nan 0.000 0.439 46 A N 0.963 123.781 122.820 -0.004 0.000 1.854 46 A HA -0.103 4.210 4.320 -0.012 0.000 0.214 46 A C 2.134 179.717 177.584 -0.003 0.000 1.192 46 A CA 1.311 53.347 52.037 -0.002 0.000 0.611 46 A CB -0.639 18.359 19.000 -0.004 0.000 0.832 46 A HN 0.266 nan 8.150 nan 0.000 0.442 47 E N -0.365 119.832 120.200 -0.006 0.000 2.147 47 E HA -0.183 4.160 4.350 -0.012 0.000 0.199 47 E C 1.939 178.531 176.600 -0.013 0.000 1.005 47 E CA 1.662 58.057 56.400 -0.009 0.000 0.810 47 E CB -0.263 29.432 29.700 -0.008 0.000 0.736 47 E HN 0.432 nan 8.360 nan 0.000 0.460 48 V N 0.539 120.446 119.914 -0.012 0.000 2.270 48 V HA -0.245 3.868 4.120 -0.012 0.000 0.245 48 V C 2.286 178.374 176.094 -0.010 0.000 1.043 48 V CA 1.469 63.759 62.300 -0.016 0.000 1.014 48 V CB -0.481 31.335 31.823 -0.012 0.000 0.645 48 V HN 0.261 nan 8.190 nan 0.000 0.447 49 L N -0.080 121.146 121.223 0.005 0.000 2.042 49 L HA -0.231 4.102 4.340 -0.012 0.000 0.210 49 L C 2.654 179.537 176.870 0.023 0.000 1.076 49 L CA 2.014 56.868 54.840 0.024 0.000 0.749 49 L CB -0.526 41.548 42.059 0.026 0.000 0.893 49 L HN 0.326 nan 8.230 nan 0.000 0.432 50 K N -0.054 120.351 120.400 0.008 0.000 2.020 50 K HA -0.226 4.086 4.320 -0.012 0.000 0.212 50 K C 2.000 178.602 176.600 0.002 0.000 1.050 50 K CA 2.248 58.539 56.287 0.006 0.000 0.929 50 K CB -0.177 32.321 32.500 -0.003 0.000 0.714 50 K HN 0.322 nan 8.250 nan 0.000 0.443 51 V N -0.683 119.221 119.914 -0.017 0.000 2.515 51 V HA -0.151 3.962 4.120 -0.012 0.000 0.250 51 V C 1.997 178.069 176.094 -0.036 0.000 1.058 51 V CA 1.419 63.696 62.300 -0.038 0.000 1.064 51 V CB -0.579 31.202 31.823 -0.070 0.000 0.675 51 V HN 0.237 nan 8.190 nan 0.000 0.461 52 L N 1.148 122.358 121.223 -0.021 0.000 2.291 52 L HA 0.319 4.651 4.340 -0.012 0.000 0.214 52 L C 2.037 179.016 176.870 0.182 0.000 1.120 52 L CA 1.239 56.086 54.840 0.013 0.000 0.799 52 L CB -0.536 41.547 42.059 0.041 0.000 0.925 52 L HN 0.676 nan 8.230 nan 0.000 0.446 53 G N -0.997 107.868 108.800 0.108 0.000 2.183 53 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.168 53 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.168 53 G C 0.054 174.998 174.900 0.074 0.000 1.008 53 G CA -0.176 44.982 45.100 0.096 0.000 0.677 53 G HN 0.291 nan 8.290 nan 0.000 0.498 54 N N -0.186 118.557 118.700 0.072 0.000 2.727 54 N HA -0.110 4.623 4.740 -0.012 0.000 0.251 54 N C -2.050 173.494 175.510 0.056 0.000 1.040 54 N CA 1.258 54.340 53.050 0.054 0.000 0.712 54 N CB -1.144 37.361 38.487 0.031 0.000 0.912 54 N HN 0.615 nan 8.380 nan 0.000 0.545 55 P HA 0.118 nan 4.420 nan 0.000 0.268 55 P C 0.391 177.703 177.300 0.020 0.000 1.205 55 P CA 0.498 63.628 63.100 0.050 0.000 0.771 55 P CB 0.556 32.309 31.700 0.089 0.000 0.858 56 K N 1.054 121.449 120.400 -0.007 0.000 2.258 56 K HA 0.385 4.698 4.320 -0.012 0.000 0.264 56 K C 1.845 178.436 176.600 -0.015 0.000 1.007 56 K CA 0.435 56.716 56.287 -0.010 0.000 0.941 56 K CB -1.139 31.351 32.500 -0.017 0.000 0.966 56 K HN 0.599 nan 8.250 nan 0.000 0.480 57 S N 0.124 115.819 115.700 -0.008 0.000 2.419 57 S HA -0.092 4.371 4.470 -0.012 0.000 0.235 57 S C 2.176 176.766 174.600 -0.017 0.000 1.019 57 S CA 2.239 60.435 58.200 -0.006 0.000 0.982 57 S CB -1.004 62.194 63.200 -0.003 0.000 0.789 57 S HN 1.049 nan 8.310 nan 0.000 0.490 58 D N 1.079 121.464 120.400 -0.025 0.000 2.218 58 D HA -0.053 4.580 4.640 -0.012 0.000 0.204 58 D C 1.762 178.032 176.300 -0.050 0.000 0.976 58 D CA 1.562 55.543 54.000 -0.031 0.000 0.853 58 D CB -0.535 40.247 40.800 -0.029 0.000 0.939 58 D HN 0.937 nan 8.370 nan 0.000 0.481 59 E N -1.270 118.885 120.200 -0.075 0.000 2.473 59 E HA 0.154 4.496 4.350 -0.012 0.000 0.204 59 E C 1.691 178.199 176.600 -0.153 0.000 0.994 59 E CA -0.200 56.118 56.400 -0.137 0.000 0.945 59 E CB 0.184 29.765 29.700 -0.197 0.000 0.990 59 E HN 0.335 nan 8.360 nan 0.000 0.493 60 L N 1.863 123.049 121.223 -0.062 0.000 2.465 60 L HA 0.014 4.347 4.340 -0.012 0.000 0.224 60 L C 1.701 178.594 176.870 0.038 0.000 1.145 60 L CA 1.572 56.424 54.840 0.020 0.000 0.834 60 L CB 0.032 42.120 42.059 0.048 0.000 0.944 60 L HN 0.153 nan 8.230 nan 0.000 0.451 61 K N -3.497 116.905 120.400 0.004 0.000 2.438 61 K HA 0.380 4.693 4.320 -0.012 0.000 0.205 61 K C 0.873 177.475 176.600 0.003 0.000 1.033 61 K CA 0.508 56.802 56.287 0.012 0.000 1.089 61 K CB -0.716 31.787 32.500 0.005 0.000 0.857 61 K HN 0.495 nan 8.250 nan 0.000 0.522 62 S N -2.036 113.655 115.700 -0.014 0.000 2.612 62 S HA 0.304 4.767 4.470 -0.012 0.000 0.278 62 S C 0.967 175.551 174.600 -0.027 0.000 1.082 62 S CA 0.169 58.357 58.200 -0.020 0.000 1.185 62 S CB 0.004 63.184 63.200 -0.033 0.000 1.077 62 S HN 0.684 nan 8.310 nan 0.000 0.585 63 R N 2.424 122.879 120.500 -0.076 0.000 2.234 63 R HA 0.691 5.024 4.340 -0.012 0.000 0.324 63 R C -0.088 176.289 176.300 0.129 0.000 1.054 63 R CA -0.450 55.591 56.100 -0.098 0.000 0.912 63 R CB -0.435 29.558 30.300 -0.511 0.000 1.030 63 R HN 0.530 nan 8.270 nan 0.000 0.455 64 R N 0.636 121.216 120.500 0.133 0.000 2.536 64 R HA 0.809 5.142 4.340 -0.012 0.000 0.279 64 R C -0.411 176.029 176.300 0.233 0.000 1.001 64 R CA -0.228 55.978 56.100 0.177 0.000 1.027 64 R CB 1.887 32.253 30.300 0.110 0.000 1.096 64 R HN 0.600 nan 8.270 nan 0.000 0.502 65 V N 1.120 121.179 119.914 0.240 0.000 2.711 65 V HA 0.211 4.324 4.120 -0.012 0.000 0.304 65 V C -0.762 175.523 176.094 0.319 0.000 1.097 65 V CA -1.308 61.147 62.300 0.258 0.000 0.906 65 V CB 2.058 34.028 31.823 0.245 0.000 1.015 65 V HN 0.751 nan 8.190 nan 0.000 0.427 66 D N 2.442 122.994 120.400 0.253 0.000 2.363 66 D HA 0.128 4.761 4.640 -0.012 0.000 0.240 66 D C 0.837 177.228 176.300 0.152 0.000 1.236 66 D CA -0.292 53.863 54.000 0.257 0.000 0.927 66 D CB 0.583 41.485 40.800 0.170 0.000 1.150 66 D HN 0.619 nan 8.370 nan 0.000 0.458 67 F N 0.074 119.866 119.950 -0.262 0.000 2.269 67 F HA -0.113 4.407 4.527 -0.011 0.000 0.301 67 F C 1.823 177.518 175.800 -0.175 0.000 1.082 67 F CA 1.365 58.984 58.000 -0.634 0.000 1.360 67 F CB -0.021 38.544 39.000 -0.724 0.000 1.041 67 F HN 0.306 nan 8.300 nan 0.000 0.512 68 E N -0.458 119.731 120.200 -0.020 0.000 2.077 68 E HA -0.167 4.176 4.350 -0.012 0.000 0.193 68 E C 2.083 178.623 176.600 -0.100 0.000 0.989 68 E CA 2.139 58.514 56.400 -0.042 0.000 0.800 68 E CB -0.551 29.175 29.700 0.043 0.000 0.746 68 E HN 0.353 nan 8.360 nan 0.000 0.452 69 T N 0.241 114.772 114.554 -0.037 0.000 3.009 69 T HA -0.014 4.329 4.350 -0.012 0.000 0.258 69 T C 1.450 176.118 174.700 -0.053 0.000 1.063 69 T CA 0.381 62.470 62.100 -0.019 0.000 1.139 69 T CB -0.259 68.644 68.868 0.059 0.000 0.890 69 T HN 0.161 nan 8.240 nan 0.000 0.471 70 F N 2.113 121.941 119.950 -0.204 0.000 2.216 70 F HA 0.049 4.569 4.527 -0.012 0.000 0.300 70 F C 1.764 177.373 175.800 -0.318 0.000 1.085 70 F CA 0.438 58.305 58.000 -0.222 0.000 1.326 70 F CB -0.481 38.438 39.000 -0.136 0.000 1.027 70 F HN 0.023 nan 8.300 nan 0.000 0.497 71 L N 1.348 122.165 121.223 -0.676 0.000 2.005 71 L HA -0.012 4.321 4.340 -0.012 0.000 0.207 71 L C -0.727 175.871 176.870 -0.454 0.000 1.072 71 L CA 1.929 56.320 54.840 -0.749 0.000 0.744 71 L CB -1.882 39.792 42.059 -0.642 0.000 0.895 71 L HN -0.046 nan 8.230 nan 0.000 0.433 72 P HA -0.201 nan 4.420 nan 0.000 0.217 72 P C 1.833 179.000 177.300 -0.221 0.000 1.151 72 P CA 1.928 64.915 63.100 -0.188 0.000 0.849 72 P CB -0.109 31.512 31.700 -0.131 0.000 0.787 73 M N -2.142 117.267 119.600 -0.317 0.000 2.156 73 M HA -0.097 4.376 4.480 -0.012 0.000 0.264 73 M C 2.021 178.108 176.300 -0.355 0.000 1.067 73 M CA 1.352 56.473 55.300 -0.298 0.000 1.131 73 M CB -0.909 31.518 32.600 -0.289 0.000 1.368 73 M HN -0.080 nan 8.290 nan 0.000 0.416 74 L N 0.504 121.352 121.223 -0.626 0.000 2.131 74 L HA -0.187 4.146 4.340 -0.012 0.000 0.210 74 L C 2.253 179.034 176.870 -0.148 0.000 1.092 74 L CA 1.893 56.426 54.840 -0.511 0.000 0.759 74 L CB -0.525 41.023 42.059 -0.851 0.000 0.903 74 L HN 0.305 nan 8.230 nan 0.000 0.435 75 Q N -0.663 119.091 119.800 -0.076 0.000 2.016 75 Q HA -0.144 4.189 4.340 -0.012 0.000 0.200 75 Q C 2.329 178.301 176.000 -0.046 0.000 0.978 75 Q CA 1.652 57.474 55.803 0.032 0.000 0.833 75 Q CB -0.437 28.290 28.738 -0.019 0.000 0.895 75 Q HN 0.670 nan 8.270 nan 0.000 0.427 76 A N 0.393 123.162 122.820 -0.084 0.000 1.948 76 A HA -0.175 4.138 4.320 -0.012 0.000 0.220 76 A C 2.298 179.851 177.584 -0.052 0.000 1.177 76 A CA 1.636 53.631 52.037 -0.071 0.000 0.636 76 A CB -0.709 18.245 19.000 -0.077 0.000 0.815 76 A HN 0.234 nan 8.150 nan 0.000 0.449 77 V N -0.445 119.436 119.914 -0.055 0.000 2.453 77 V HA -0.144 3.969 4.120 -0.012 0.000 0.247 77 V C 2.989 179.080 176.094 -0.006 0.000 1.048 77 V CA 1.485 63.767 62.300 -0.032 0.000 1.049 77 V CB -1.263 30.536 31.823 -0.040 0.000 0.672 77 V HN 0.623 nan 8.190 nan 0.000 0.457 78 A N 0.730 123.557 122.820 0.012 0.000 1.873 78 A HA -0.253 4.060 4.320 -0.012 0.000 0.218 78 A C 2.145 179.729 177.584 -0.001 0.000 1.193 78 A CA 2.568 54.631 52.037 0.043 0.000 0.629 78 A CB -0.725 18.337 19.000 0.104 0.000 0.826 78 A HN 0.570 nan 8.150 nan 0.000 0.447 79 K N -0.682 119.698 120.400 -0.034 0.000 2.790 79 K HA 0.420 4.732 4.320 -0.012 0.000 0.229 79 K C 0.336 176.922 176.600 -0.024 0.000 1.040 79 K CA 1.104 57.366 56.287 -0.042 0.000 1.211 79 K CB -1.818 30.644 32.500 -0.064 0.000 1.002 79 K HN 1.187 nan 8.250 nan 0.000 0.479 80 N N -1.067 117.628 118.700 -0.009 0.000 2.193 80 N HA 0.473 5.206 4.740 -0.012 0.000 0.236 80 N C 0.366 175.884 175.510 0.014 0.000 1.347 80 N CA 0.729 53.779 53.050 -0.001 0.000 0.812 80 N CB 0.403 38.887 38.487 -0.005 0.000 1.297 80 N HN 0.973 nan 8.380 nan 0.000 0.499 86 Y N -0.100 120.082 120.300 -0.197 0.000 2.638 86 Y HA 0.455 4.999 4.550 -0.010 0.000 0.275 86 Y C 2.526 178.388 175.900 -0.064 0.000 1.122 86 Y CA 1.978 59.914 58.100 -0.273 0.000 1.266 86 Y CB -0.001 38.354 38.460 -0.174 0.000 1.317 86 Y HN 0.806 nan 8.280 nan 0.000 0.501 87 E N 1.052 121.341 120.200 0.149 0.000 2.110 87 E HA -0.191 4.152 4.350 -0.012 0.000 0.193 87 E C 1.570 178.200 176.600 0.050 0.000 0.988 87 E CA 1.909 58.380 56.400 0.119 0.000 0.804 87 E CB -1.819 27.960 29.700 0.132 0.000 0.745 87 E HN 0.727 nan 8.360 nan 0.000 0.458 88 D N -1.162 119.290 120.400 0.087 0.000 2.310 88 D HA -0.034 4.599 4.640 -0.012 0.000 0.212 88 D C 1.777 178.169 176.300 0.153 0.000 0.965 88 D CA 0.989 55.053 54.000 0.108 0.000 0.879 88 D CB -0.629 40.242 40.800 0.118 0.000 0.921 88 D HN 0.549 nan 8.370 nan 0.000 0.510 89 Y N -0.468 119.753 120.300 -0.132 0.000 2.263 89 Y HA 0.114 4.653 4.550 -0.018 0.000 0.292 89 Y C 2.299 178.178 175.900 -0.035 0.000 1.130 89 Y CA 0.495 58.520 58.100 -0.126 0.000 1.179 89 Y CB -0.594 37.756 38.460 -0.183 0.000 0.998 89 Y HN 0.282 nan 8.280 nan 0.000 0.532 90 L N 0.778 122.049 121.223 0.080 0.000 2.156 90 L HA -0.047 4.286 4.340 -0.012 0.000 0.208 90 L C 2.199 179.132 176.870 0.104 0.000 1.095 90 L CA 2.372 57.280 54.840 0.113 0.000 0.770 90 L CB -1.056 41.026 42.059 0.040 0.000 0.914 90 L HN 0.253 nan 8.230 nan 0.000 0.439 91 E N -0.504 119.722 120.200 0.042 0.000 2.152 91 E HA 0.005 4.348 4.350 -0.012 0.000 0.192 91 E C 2.134 178.686 176.600 -0.081 0.000 0.983 91 E CA 0.919 57.316 56.400 -0.006 0.000 0.818 91 E CB -1.459 28.234 29.700 -0.012 0.000 0.758 91 E HN 0.633 nan 8.360 nan 0.000 0.467 92 G N -0.571 108.153 108.800 -0.126 0.000 2.402 92 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.216 92 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.216 92 G C 1.477 176.137 174.900 -0.400 0.000 1.162 92 G CA 0.922 45.839 45.100 -0.305 0.000 0.777 92 G HN 0.435 nan 8.290 nan 0.000 0.539 93 F N 1.490 121.380 119.950 -0.101 0.000 2.325 93 F HA 0.112 4.635 4.527 -0.008 0.000 0.299 93 F C 3.145 178.905 175.800 -0.067 0.000 1.090 93 F CA 1.257 59.249 58.000 -0.013 0.000 1.392 93 F CB -0.356 38.675 39.000 0.053 0.000 1.053 93 F HN 0.199 nan 8.300 nan 0.000 0.521 94 R N 0.282 120.827 120.500 0.075 0.000 2.193 94 R HA -0.049 4.284 4.340 -0.012 0.000 0.229 94 R C 2.112 178.365 176.300 -0.078 0.000 1.110 94 R CA 1.543 57.652 56.100 0.015 0.000 0.988 94 R CB -1.930 28.374 30.300 0.006 0.000 0.871 94 R HN 0.245 nan 8.270 nan 0.000 0.458 95 V N 0.060 119.824 119.914 -0.251 0.000 2.237 95 V HA -0.158 3.954 4.120 -0.012 0.000 0.245 95 V C 1.934 177.865 176.094 -0.272 0.000 1.046 95 V CA 1.720 63.783 62.300 -0.395 0.000 1.007 95 V CB -0.652 30.682 31.823 -0.815 0.000 0.638 95 V HN 0.583 nan 8.190 nan 0.000 0.445 96 F N -0.129 119.834 119.950 0.021 0.000 2.754 96 F HA 0.191 4.720 4.527 0.003 0.000 0.303 96 F C 0.882 176.701 175.800 0.032 0.000 1.196 96 F CA -0.319 57.695 58.000 0.023 0.000 1.416 96 F CB -0.578 38.442 39.000 0.033 0.000 1.092 96 F HN 0.126 nan 8.300 nan 0.000 0.541 97 D N 1.623 122.105 120.400 0.137 0.000 2.473 97 D HA 0.223 4.855 4.640 -0.012 0.000 0.226 97 D C 0.176 176.510 176.300 0.058 0.000 1.089 97 D CA 0.030 54.089 54.000 0.097 0.000 0.883 97 D CB 0.728 41.577 40.800 0.081 0.000 1.029 97 D HN 0.236 nan 8.370 nan 0.000 0.517 98 K N 1.687 122.119 120.400 0.053 0.000 2.765 98 K HA 0.527 4.840 4.320 -0.012 0.000 0.246 98 K C 0.642 177.256 176.600 0.024 0.000 1.254 98 K CA 0.247 56.554 56.287 0.033 0.000 1.219 98 K CB 0.095 32.613 32.500 0.030 0.000 1.747 98 K HN 0.665 nan 8.250 nan 0.000 0.372 99 E N -1.596 118.618 120.200 0.024 0.000 2.321 99 E HA 0.360 4.703 4.350 -0.012 0.000 0.256 99 E C 1.436 178.047 176.600 0.018 0.000 1.101 99 E CA 0.866 57.277 56.400 0.018 0.000 1.790 99 E CB -0.677 29.034 29.700 0.018 0.000 3.331 99 E HN 1.743 nan 8.360 nan 0.000 1.027 100 G N 0.430 109.243 108.800 0.022 0.000 2.201 100 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.212 100 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.212 100 G C 0.722 175.635 174.900 0.022 0.000 0.994 100 G CA 0.576 45.689 45.100 0.021 0.000 0.644 100 G HN 0.520 nan 8.290 nan 0.000 0.508 101 N N 1.090 119.802 118.700 0.021 0.000 2.314 101 N HA 0.305 5.038 4.740 -0.012 0.000 0.200 101 N C 1.886 177.408 175.510 0.019 0.000 1.135 101 N CA 1.272 54.333 53.050 0.018 0.000 0.835 101 N CB 0.357 38.853 38.487 0.015 0.000 0.989 101 N HN 1.428 nan 8.380 nan 0.000 0.478 102 G N 0.168 108.981 108.800 0.023 0.000 2.284 102 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.261 102 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.261 102 G C 0.461 175.367 174.900 0.009 0.000 0.997 102 G CA 0.910 46.021 45.100 0.018 0.000 0.621 102 G HN 0.728 nan 8.290 nan 0.000 0.534 103 K N 0.635 121.042 120.400 0.012 0.000 2.285 103 K HA 0.746 5.059 4.320 -0.012 0.000 0.286 103 K C 0.018 176.625 176.600 0.012 0.000 1.072 103 K CA 0.286 56.577 56.287 0.007 0.000 0.913 103 K CB 1.299 33.803 32.500 0.008 0.000 1.067 103 K HN 1.155 nan 8.250 nan 0.000 0.479 104 V N 3.294 123.210 119.914 0.003 0.000 2.628 104 V HA 0.464 4.577 4.120 -0.012 0.000 0.306 104 V C 0.386 176.475 176.094 -0.008 0.000 1.045 104 V CA -1.341 60.968 62.300 0.015 0.000 0.905 104 V CB 1.642 33.488 31.823 0.038 0.000 0.997 104 V HN 0.895 nan 8.190 nan 0.000 0.436 105 M N 2.459 122.057 119.600 -0.005 0.000 2.250 105 M HA 0.142 4.615 4.480 -0.012 0.000 0.325 105 M C 1.465 177.744 176.300 -0.035 0.000 1.084 105 M CA 0.632 55.922 55.300 -0.018 0.000 1.161 105 M CB 0.617 33.206 32.600 -0.018 0.000 1.481 105 M HN 0.923 nan 8.290 nan 0.000 0.449 106 G N 1.372 110.153 108.800 -0.031 0.000 2.395 106 G HA2 0.025 3.978 3.960 -0.012 0.000 0.214 106 G HA3 0.025 3.978 3.960 -0.012 0.000 0.214 106 G C 1.375 176.255 174.900 -0.034 0.000 1.177 106 G CA 0.748 45.825 45.100 -0.038 0.000 0.794 106 G HN 0.792 nan 8.290 nan 0.000 0.532 107 A N 0.714 123.521 122.820 -0.022 0.000 1.902 107 A HA 0.139 4.452 4.320 -0.012 0.000 0.217 107 A C 2.329 179.907 177.584 -0.011 0.000 1.181 107 A CA 2.503 54.533 52.037 -0.011 0.000 0.623 107 A CB -0.794 18.199 19.000 -0.012 0.000 0.818 107 A HN 0.550 nan 8.150 nan 0.000 0.443 108 E N -1.034 119.141 120.200 -0.042 0.000 2.358 108 E HA 0.284 4.627 4.350 -0.012 0.000 0.195 108 E C 1.984 178.528 176.600 -0.093 0.000 1.010 108 E CA 1.349 57.706 56.400 -0.071 0.000 0.856 108 E CB -1.284 28.372 29.700 -0.074 0.000 0.795 108 E HN 1.120 nan 8.360 nan 0.000 0.504 109 L N 0.107 121.274 121.223 -0.094 0.000 2.168 109 L HA 0.250 4.583 4.340 -0.012 0.000 0.203 109 L C 2.728 179.525 176.870 -0.122 0.000 1.078 109 L CA 1.733 56.485 54.840 -0.147 0.000 0.780 109 L CB -1.023 40.957 42.059 -0.133 0.000 0.939 109 L HN 0.386 nan 8.230 nan 0.000 0.451 110 R N -1.125 119.335 120.500 -0.067 0.000 2.083 110 R HA -0.157 4.176 4.340 -0.012 0.000 0.237 110 R C 2.395 178.670 176.300 -0.041 0.000 1.137 110 R CA 1.594 57.666 56.100 -0.047 0.000 0.951 110 R CB -0.831 29.457 30.300 -0.021 0.000 0.851 110 R HN 0.833 nan 8.270 nan 0.000 0.434 111 H N 1.120 120.128 119.070 -0.103 0.000 2.251 111 H HA -0.150 4.398 4.556 -0.013 0.000 0.294 111 H C 1.971 177.224 175.328 -0.125 0.000 1.078 111 H CA 2.529 58.519 56.048 -0.097 0.000 1.246 111 H CB -0.235 29.475 29.762 -0.088 0.000 1.358 111 H HN 0.130 nan 8.280 nan 0.000 0.488 112 V N -0.168 119.759 119.914 0.021 0.000 2.392 112 V HA -0.207 3.906 4.120 -0.012 0.000 0.249 112 V C 2.933 178.920 176.094 -0.179 0.000 1.059 112 V CA 1.890 64.119 62.300 -0.117 0.000 1.051 112 V CB -1.148 30.448 31.823 -0.379 0.000 0.658 112 V HN 0.261 nan 8.190 nan 0.000 0.455 113 L N 1.258 122.378 121.223 -0.172 0.000 2.376 113 L HA -0.023 4.310 4.340 -0.012 0.000 0.219 113 L C 2.448 179.255 176.870 -0.105 0.000 1.133 113 L CA 1.632 56.395 54.840 -0.128 0.000 0.816 113 L CB -0.585 41.415 42.059 -0.097 0.000 0.933 113 L HN 0.664 nan 8.230 nan 0.000 0.449 114 T N -6.424 108.051 114.554 -0.132 0.000 3.054 114 T HA 0.041 4.384 4.350 -0.012 0.000 0.255 114 T C 1.103 175.706 174.700 -0.161 0.000 1.035 114 T CA 0.541 62.565 62.100 -0.127 0.000 0.941 114 T CB 0.108 68.904 68.868 -0.119 0.000 1.026 114 T HN 0.255 nan 8.240 nan 0.000 0.533 115 T N -0.355 114.077 114.554 -0.202 0.000 3.460 115 T HA 0.638 4.981 4.350 -0.012 0.000 0.304 115 T C -0.256 174.372 174.700 -0.121 0.000 0.991 115 T CA -0.559 61.425 62.100 -0.194 0.000 0.975 115 T CB -0.256 68.409 68.868 -0.337 0.000 1.196 115 T HN 0.298 nan 8.240 nan 0.000 0.490 116 L N -0.143 121.025 121.223 -0.092 0.000 2.491 116 L HA 0.700 5.033 4.340 -0.012 0.000 0.254 116 L C 1.233 178.077 176.870 -0.043 0.000 1.048 116 L CA -0.350 54.458 54.840 -0.053 0.000 0.855 116 L CB 1.567 43.602 42.059 -0.040 0.000 1.466 116 L HN 0.369 nan 8.230 nan 0.000 0.409 117 G N 0.793 109.578 108.800 -0.026 0.000 2.672 117 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.324 117 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.324 117 G C 0.010 174.894 174.900 -0.027 0.000 1.286 117 G CA 0.355 45.441 45.100 -0.024 0.000 1.004 117 G HN 0.698 nan 8.290 nan 0.000 0.548 118 E N 1.828 122.011 120.200 -0.028 0.000 1.861 118 E HA 0.303 4.646 4.350 -0.012 0.000 0.263 118 E C 0.127 176.708 176.600 -0.031 0.000 1.137 118 E CA -0.213 56.172 56.400 -0.025 0.000 0.944 118 E CB 0.382 30.069 29.700 -0.021 0.000 1.092 118 E HN 0.342 nan 8.360 nan 0.000 0.420 119 K N 2.617 122.996 120.400 -0.035 0.000 2.489 119 K HA 0.063 4.375 4.320 -0.012 0.000 0.278 119 K C 0.212 176.790 176.600 -0.037 0.000 1.000 119 K CA 0.642 56.902 56.287 -0.045 0.000 1.012 119 K CB 0.513 32.983 32.500 -0.051 0.000 0.903 119 K HN 0.297 nan 8.250 nan 0.000 0.485 120 M N 1.633 121.209 119.600 -0.040 0.000 2.537 120 M HA 0.172 4.645 4.480 -0.012 0.000 0.324 120 M C 0.346 176.628 176.300 -0.030 0.000 1.187 120 M CA -0.926 54.357 55.300 -0.027 0.000 0.993 120 M CB 1.799 34.388 32.600 -0.019 0.000 1.666 120 M HN 0.651 nan 8.290 nan 0.000 0.461 121 T N -2.221 112.321 114.554 -0.019 0.000 2.900 121 T HA 0.110 4.453 4.350 -0.012 0.000 0.307 121 T C 0.770 175.460 174.700 -0.017 0.000 1.065 121 T CA -0.434 61.655 62.100 -0.019 0.000 1.105 121 T CB 0.991 69.853 68.868 -0.010 0.000 0.979 121 T HN 0.789 nan 8.240 nan 0.000 0.544 122 E N 0.365 120.553 120.200 -0.020 0.000 2.204 122 E HA -0.138 4.205 4.350 -0.012 0.000 0.195 122 E C 1.783 178.380 176.600 -0.004 0.000 0.990 122 E CA 0.963 57.354 56.400 -0.016 0.000 0.821 122 E CB 0.078 29.767 29.700 -0.018 0.000 0.750 122 E HN 0.752 nan 8.360 nan 0.000 0.477 123 E N 0.416 120.616 120.200 -0.001 0.000 2.046 123 E HA -0.139 4.204 4.350 -0.012 0.000 0.190 123 E C 1.725 178.331 176.600 0.011 0.000 0.982 123 E CA 0.949 57.353 56.400 0.006 0.000 0.800 123 E CB 0.014 29.717 29.700 0.005 0.000 0.756 123 E HN 0.254 nan 8.360 nan 0.000 0.449 124 E N 0.013 120.219 120.200 0.010 0.000 2.085 124 E HA -0.153 4.190 4.350 -0.012 0.000 0.194 124 E C 1.919 178.533 176.600 0.023 0.000 0.994 124 E CA 1.256 57.666 56.400 0.016 0.000 0.801 124 E CB -0.009 29.698 29.700 0.013 0.000 0.743 124 E HN 0.061 nan 8.360 nan 0.000 0.453 125 V N 1.413 121.337 119.914 0.017 0.000 2.913 125 V HA -0.160 3.953 4.120 -0.012 0.000 0.260 125 V C 2.108 178.220 176.094 0.031 0.000 1.098 125 V CA 1.235 63.548 62.300 0.023 0.000 1.121 125 V CB -0.292 31.530 31.823 -0.002 0.000 0.714 125 V HN 0.183 nan 8.190 nan 0.000 0.487 126 E N 0.387 120.602 120.200 0.026 0.000 2.030 126 E HA -0.088 4.255 4.350 -0.012 0.000 0.189 126 E C 2.403 179.028 176.600 0.042 0.000 0.974 126 E CA 1.573 57.991 56.400 0.031 0.000 0.807 126 E CB -0.511 29.202 29.700 0.023 0.000 0.771 126 E HN 0.548 nan 8.360 nan 0.000 0.451 127 T N 1.130 115.705 114.554 0.035 0.000 2.778 127 T HA -0.147 4.196 4.350 -0.012 0.000 0.269 127 T C 1.904 176.625 174.700 0.035 0.000 1.050 127 T CA 1.324 63.445 62.100 0.036 0.000 1.137 127 T CB -0.293 68.592 68.868 0.027 0.000 0.860 127 T HN 0.007 nan 8.240 nan 0.000 0.468 128 V N 1.124 121.061 119.914 0.037 0.000 2.379 128 V HA 0.178 4.291 4.120 -0.012 0.000 0.243 128 V C 2.157 178.250 176.094 -0.001 0.000 1.035 128 V CA 1.598 63.909 62.300 0.017 0.000 1.035 128 V CB -0.421 31.449 31.823 0.078 0.000 0.673 128 V HN 0.552 nan 8.190 nan 0.000 0.457 129 L N 0.456 121.743 121.223 0.107 0.000 2.737 129 L HA 0.823 5.155 4.340 -0.012 0.000 0.236 129 L C 1.089 178.054 176.870 0.157 0.000 1.219 129 L CA 0.574 55.507 54.840 0.155 0.000 1.021 129 L CB -1.726 40.387 42.059 0.091 0.000 1.291 129 L HN 0.473 nan 8.230 nan 0.000 0.470 130 A N -0.109 122.802 122.820 0.152 0.000 2.444 130 A HA 0.517 4.830 4.320 -0.012 0.000 0.287 130 A C 1.780 179.541 177.584 0.295 0.000 1.195 130 A CA 0.630 52.775 52.037 0.179 0.000 0.858 130 A CB -0.814 18.260 19.000 0.123 0.000 1.117 130 A HN 2.170 nan 8.150 nan 0.000 0.521 131 G N 2.260 111.187 108.800 0.211 0.000 2.267 131 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.257 131 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.257 131 G C 0.460 175.460 174.900 0.166 0.000 0.998 131 G CA 0.787 45.977 45.100 0.151 0.000 0.620 131 G HN 0.978 nan 8.290 nan 0.000 0.529 132 H N 1.941 121.075 119.070 0.107 0.000 2.787 132 H HA 0.545 5.094 4.556 -0.012 0.000 0.302 132 H C 1.018 176.404 175.328 0.098 0.000 1.098 132 H CA 1.458 57.590 56.048 0.141 0.000 1.192 132 H CB -0.460 29.490 29.762 0.313 0.000 1.316 132 H HN 1.010 nan 8.280 nan 0.000 0.590 133 E N 0.537 120.828 120.200 0.152 0.000 2.304 133 E HA 0.389 4.732 4.350 -0.012 0.000 0.277 133 E C -0.420 176.211 176.600 0.051 0.000 0.898 133 E CA -0.811 55.638 56.400 0.082 0.000 0.764 133 E CB 0.902 30.639 29.700 0.061 0.000 1.216 133 E HN 0.478 nan 8.360 nan 0.000 0.419 134 D N 0.753 121.173 120.400 0.034 0.000 2.325 134 D HA 0.485 5.117 4.640 -0.012 0.000 0.262 134 D C 1.724 178.035 176.300 0.018 0.000 1.263 134 D CA 0.529 54.542 54.000 0.022 0.000 1.020 134 D CB 0.314 41.124 40.800 0.016 0.000 1.117 134 D HN 0.620 nan 8.370 nan 0.000 0.545 135 S N -0.715 114.993 115.700 0.013 0.000 2.368 135 S HA -0.159 4.304 4.470 -0.012 0.000 0.224 135 S C 1.710 176.315 174.600 0.009 0.000 1.029 135 S CA 0.926 59.133 58.200 0.011 0.000 0.988 135 S CB -0.872 62.333 63.200 0.008 0.000 0.838 135 S HN 0.475 nan 8.310 nan 0.000 0.462 136 N N 1.328 120.033 118.700 0.008 0.000 2.609 136 N HA 0.064 4.797 4.740 -0.012 0.000 0.190 136 N C 1.033 176.545 175.510 0.004 0.000 1.157 136 N CA 0.874 53.927 53.050 0.005 0.000 0.918 136 N CB -0.292 38.197 38.487 0.005 0.000 0.978 136 N HN 0.672 nan 8.380 nan 0.000 0.448 137 G N 0.118 108.921 108.800 0.005 0.000 2.324 137 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.292 137 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.292 137 G C 0.183 175.082 174.900 -0.003 0.000 1.079 137 G CA 0.220 45.321 45.100 0.002 0.000 1.026 137 G HN 0.697 nan 8.290 nan 0.000 0.506 138 C N -1.079 118.222 119.300 0.002 0.000 2.707 138 C HA 1.123 5.576 4.460 -0.012 0.000 0.313 138 C C 0.501 175.491 174.990 -0.000 0.000 1.209 138 C CA -0.118 58.899 59.018 -0.002 0.000 1.635 138 C CB 1.173 28.914 27.740 0.003 0.000 2.206 138 C HN 2.161 nan 8.230 nan 0.000 0.485 139 I N 2.554 123.114 120.570 -0.017 0.000 2.571 139 I HA 0.594 4.757 4.170 -0.012 0.000 0.286 139 I C -0.400 175.698 176.117 -0.032 0.000 1.134 139 I CA -0.595 60.696 61.300 -0.015 0.000 1.052 139 I CB 1.024 38.980 38.000 -0.074 0.000 1.237 139 I HN 0.897 nan 8.210 nan 0.000 0.435 140 N N 4.507 123.209 118.700 0.004 0.000 2.416 140 N HA 0.166 4.899 4.740 -0.012 0.000 0.271 140 N C 1.368 176.858 175.510 -0.033 0.000 1.245 140 N CA 1.167 54.214 53.050 -0.006 0.000 0.940 140 N CB 0.724 39.222 38.487 0.019 0.000 1.175 140 N HN 1.100 nan 8.380 nan 0.000 0.483 141 Y N 1.853 122.070 120.300 -0.138 0.000 2.207 141 Y HA -0.246 4.297 4.550 -0.012 0.000 0.287 141 Y C 2.482 178.265 175.900 -0.196 0.000 1.156 141 Y CA 2.311 60.197 58.100 -0.356 0.000 1.182 141 Y CB -1.394 36.700 38.460 -0.610 0.000 0.979 141 Y HN 0.827 nan 8.280 nan 0.000 0.521 142 E N 0.525 120.687 120.200 -0.064 0.000 2.070 142 E HA -0.119 4.224 4.350 -0.012 0.000 0.197 142 E C 2.564 179.203 176.600 0.065 0.000 1.004 142 E CA 2.481 58.896 56.400 0.025 0.000 0.805 142 E CB -1.288 28.443 29.700 0.052 0.000 0.744 142 E HN 1.279 nan 8.360 nan 0.000 0.451 143 A N -0.534 122.329 122.820 0.071 0.000 1.883 143 A HA 0.039 4.351 4.320 -0.012 0.000 0.217 143 A C 2.246 179.912 177.584 0.136 0.000 1.186 143 A CA 1.720 53.814 52.037 0.095 0.000 0.624 143 A CB -0.656 18.400 19.000 0.093 0.000 0.822 143 A HN 0.595 nan 8.150 nan 0.000 0.444 144 F N -0.345 119.607 119.950 0.004 0.000 2.234 144 F HA -0.100 4.420 4.527 -0.013 0.000 0.299 144 F C 1.872 177.666 175.800 -0.010 0.000 1.087 144 F CA 1.473 59.477 58.000 0.007 0.000 1.340 144 F CB -0.006 38.922 39.000 -0.119 0.000 1.031 144 F HN 0.248 nan 8.300 nan 0.000 0.500 145 L N 1.323 122.626 121.223 0.134 0.000 2.072 145 L HA -0.007 4.326 4.340 -0.012 0.000 0.205 145 L C 2.473 179.443 176.870 0.167 0.000 1.079 145 L CA 2.573 57.519 54.840 0.177 0.000 0.752 145 L CB -1.567 40.574 42.059 0.137 0.000 0.906 145 L HN 0.061 nan 8.230 nan 0.000 0.436 146 K N -1.073 119.413 120.400 0.144 0.000 2.025 146 K HA -0.159 4.154 4.320 -0.012 0.000 0.207 146 K C 2.212 178.853 176.600 0.069 0.000 1.049 146 K CA 2.041 58.411 56.287 0.138 0.000 0.933 146 K CB -2.265 30.305 32.500 0.117 0.000 0.714 146 K HN 0.760 nan 8.250 nan 0.000 0.438 147 H N -0.468 118.610 119.070 0.012 0.000 2.265 147 H HA 0.032 4.581 4.556 -0.012 0.000 0.295 147 H C 2.712 178.005 175.328 -0.059 0.000 1.084 147 H CA 3.762 59.789 56.048 -0.035 0.000 1.261 147 H CB -1.107 28.612 29.762 -0.072 0.000 1.360 147 H HN 0.749 nan 8.280 nan 0.000 0.487 148 I N 1.182 121.676 120.570 -0.127 0.000 2.454 148 I HA 0.137 4.300 4.170 -0.012 0.000 0.254 148 I C 3.340 179.481 176.117 0.040 0.000 1.156 148 I CA 2.629 63.882 61.300 -0.078 0.000 1.433 148 I CB -1.862 36.100 38.000 -0.064 0.000 1.082 148 I HN 0.955 nan 8.210 nan 0.000 0.432 149 L N -0.703 120.573 121.223 0.088 0.000 2.109 149 L HA 0.178 4.511 4.340 -0.012 0.000 0.207 149 L C 2.104 179.023 176.870 0.082 0.000 1.086 149 L CA 1.907 56.820 54.840 0.121 0.000 0.760 149 L CB -1.514 40.641 42.059 0.161 0.000 0.910 149 L HN 0.616 nan 8.230 nan 0.000 0.437 150 S N 0.000 115.735 115.700 0.059 0.000 2.498 150 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 150 S CA 0.000 58.227 58.200 0.044 0.000 1.107 150 S CB 0.000 63.221 63.200 0.035 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517