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 2wkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.331 0.000 1.140 1 M CA 0.000 55.143 55.300 -0.261 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 L N 5.852 126.829 121.223 -0.409 0.000 2.292 2 L HA 0.762 5.064 4.340 -0.065 0.000 0.284 2 L C -1.927 174.599 176.870 -0.572 0.000 1.065 2 L CA 0.243 54.861 54.840 -0.369 0.000 0.806 2 L CB 0.648 42.530 42.059 -0.296 0.000 1.175 2 L HN 0.700 nan 8.230 nan 0.000 0.431 3 Y N 2.768 122.929 120.300 -0.231 0.000 2.524 3 Y HA 0.481 4.992 4.550 -0.065 0.000 0.344 3 Y C -0.591 175.128 175.900 -0.302 0.000 1.012 3 Y CA -0.593 57.386 58.100 -0.202 0.000 1.068 3 Y CB 1.586 39.992 38.460 -0.090 0.000 1.249 3 Y HN 0.561 nan 8.280 nan 0.000 0.468 4 H N 2.358 121.513 119.070 0.142 0.000 2.623 4 H HA 0.378 4.895 4.556 -0.064 0.000 0.299 4 H C -1.205 174.118 175.328 -0.009 0.000 1.052 4 H CA -0.724 55.312 56.048 -0.020 0.000 1.231 4 H CB 1.129 30.846 29.762 -0.076 0.000 1.389 4 H HN 0.340 nan 8.280 nan 0.000 0.469 5 L N 5.018 126.280 121.223 0.065 0.000 2.255 5 L HA 0.356 4.657 4.340 -0.065 0.000 0.289 5 L C -1.400 175.584 176.870 0.190 0.000 1.046 5 L CA -0.247 54.690 54.840 0.161 0.000 0.816 5 L CB -0.522 41.618 42.059 0.135 0.000 1.197 5 L HN 0.365 nan 8.230 nan 0.000 0.427 6 F N 3.713 123.812 119.950 0.249 0.000 2.371 6 F HA 0.396 4.882 4.527 -0.069 0.000 0.329 6 F C 0.655 176.466 175.800 0.019 0.000 1.107 6 F CA -0.435 57.666 58.000 0.168 0.000 1.137 6 F CB 0.988 40.029 39.000 0.068 0.000 1.214 6 F HN 0.119 nan 8.300 nan 0.000 0.536 7 V N 3.128 122.975 119.914 -0.112 0.000 2.694 7 V HA -0.064 4.017 4.120 -0.065 0.000 0.306 7 V C 0.210 176.143 176.094 -0.268 0.000 1.054 7 V CA -0.113 61.797 62.300 -0.649 0.000 1.161 7 V CB -0.118 31.376 31.823 -0.549 0.000 0.916 7 V HN 0.874 nan 8.190 nan 0.000 0.490 8 N N 2.985 121.509 118.700 -0.294 0.000 2.740 8 N HA -0.200 4.501 4.740 -0.065 0.000 0.248 8 N C -0.333 175.148 175.510 -0.048 0.000 1.062 8 N CA 1.399 54.368 53.050 -0.135 0.000 0.704 8 N CB -1.098 37.318 38.487 -0.118 0.000 0.968 8 N HN 0.983 nan 8.380 nan 0.000 0.547 9 N N -0.863 117.837 118.700 0.001 0.000 3.344 9 N HA 0.467 5.169 4.740 -0.065 0.000 0.296 9 N C -1.638 173.926 175.510 0.090 0.000 1.571 9 N CA -0.608 52.478 53.050 0.060 0.000 0.844 9 N CB 1.121 39.680 38.487 0.120 0.000 1.718 9 N HN 0.214 nan 8.380 nan 0.000 0.589 10 Q N -0.636 119.220 119.800 0.093 0.000 2.590 10 Q HA 0.615 4.916 4.340 -0.065 0.000 0.295 10 Q C -1.710 174.326 176.000 0.061 0.000 0.973 10 Q CA -1.003 54.836 55.803 0.060 0.000 0.768 10 Q CB 2.075 30.823 28.738 0.016 0.000 1.479 10 Q HN 0.300 nan 8.270 nan 0.000 0.419 11 V N -1.717 118.187 119.914 -0.017 0.000 2.540 11 V HA 0.617 4.698 4.120 -0.065 0.000 0.302 11 V C -0.689 175.334 176.094 -0.119 0.000 1.035 11 V CA -0.857 61.418 62.300 -0.042 0.000 0.873 11 V CB 1.486 33.245 31.823 -0.106 0.000 0.992 11 V HN 0.858 nan 8.190 nan 0.000 0.428 12 K N 4.745 125.127 120.400 -0.030 0.000 2.312 12 K HA 0.531 4.812 4.320 -0.065 0.000 0.287 12 K C -0.559 176.033 176.600 -0.014 0.000 1.062 12 K CA -0.580 55.696 56.287 -0.019 0.000 0.934 12 K CB 0.730 33.252 32.500 0.037 0.000 1.027 12 K HN 0.836 nan 8.250 nan 0.000 0.478 13 L N 3.089 124.273 121.223 -0.066 0.000 2.397 13 L HA 0.000 4.301 4.340 -0.065 0.000 0.271 13 L C 1.794 178.755 176.870 0.152 0.000 1.148 13 L CA -0.102 54.732 54.840 -0.009 0.000 0.825 13 L CB 1.314 43.361 42.059 -0.019 0.000 1.117 13 L HN 0.721 nan 8.230 nan 0.000 0.456 14 Q N 2.243 122.205 119.800 0.271 0.000 2.224 14 Q HA -0.046 4.256 4.340 -0.065 0.000 0.203 14 Q C 0.198 176.274 176.000 0.126 0.000 0.970 14 Q CA 1.385 57.294 55.803 0.176 0.000 0.865 14 Q CB -0.127 28.701 28.738 0.150 0.000 0.922 14 Q HN 0.862 nan 8.270 nan 0.000 0.445 15 N N -0.210 118.575 118.700 0.142 0.000 2.416 15 N HA 0.350 5.051 4.740 -0.065 0.000 0.276 15 N C -1.946 173.644 175.510 0.134 0.000 1.261 15 N CA -0.764 52.354 53.050 0.113 0.000 0.790 15 N CB 1.560 40.105 38.487 0.096 0.000 1.554 15 N HN 0.073 nan 8.380 nan 0.000 0.481 16 D N 0.636 121.105 120.400 0.116 0.000 2.488 16 D HA -0.002 4.599 4.640 -0.065 0.000 0.238 16 D C -0.854 175.562 176.300 0.193 0.000 1.138 16 D CA 0.455 54.543 54.000 0.147 0.000 0.873 16 D CB 0.272 41.138 40.800 0.109 0.000 1.183 16 D HN 0.252 nan 8.370 nan 0.000 0.458 17 F N 3.340 123.358 119.950 0.114 0.000 2.438 17 F HA 0.188 4.677 4.527 -0.063 0.000 0.360 17 F C 0.741 176.626 175.800 0.141 0.000 1.118 17 F CA -0.087 58.002 58.000 0.148 0.000 1.164 17 F CB 0.106 39.244 39.000 0.231 0.000 1.131 17 F HN 0.234 nan 8.300 nan 0.000 0.527 18 K N 5.469 125.759 120.400 -0.182 0.000 2.367 18 K HA 0.638 4.919 4.320 -0.065 0.000 0.272 18 K C -3.221 173.239 176.600 -0.232 0.000 1.046 18 K CA -2.375 53.851 56.287 -0.102 0.000 0.895 18 K CB 1.126 33.606 32.500 -0.033 0.000 1.512 18 K HN 0.092 nan 8.250 nan 0.000 0.433 19 P HA -0.052 nan 4.420 nan 0.000 0.263 19 P C -0.596 176.588 177.300 -0.193 0.000 1.175 19 P CA 0.854 63.846 63.100 -0.179 0.000 0.761 19 P CB 0.263 31.896 31.700 -0.112 0.000 0.794 20 E N -1.143 118.919 120.200 -0.230 0.000 4.201 20 E HA -0.135 4.176 4.350 -0.065 0.000 0.387 20 E C -0.041 176.405 176.600 -0.258 0.000 0.566 20 E CA 0.890 57.166 56.400 -0.206 0.000 1.404 20 E CB -1.965 27.661 29.700 -0.123 0.000 1.860 20 E HN 0.446 nan 8.360 nan 0.000 0.379 21 S N 0.571 116.023 115.700 -0.413 0.000 2.572 21 S HA 0.368 4.799 4.470 -0.065 0.000 0.279 21 S C 0.335 174.678 174.600 -0.428 0.000 1.341 21 S CA -0.038 57.825 58.200 -0.561 0.000 1.043 21 S CB 1.592 64.052 63.200 -1.234 0.000 0.887 21 S HN 0.137 nan 8.310 nan 0.000 0.516 22 V N 1.732 121.622 119.914 -0.040 0.000 2.638 22 V HA 0.718 4.799 4.120 -0.065 0.000 0.306 22 V C -0.265 176.125 176.094 0.492 0.000 1.052 22 V CA -0.829 61.590 62.300 0.197 0.000 0.885 22 V CB 1.632 33.480 31.823 0.042 0.000 0.999 22 V HN 0.945 nan 8.190 nan 0.000 0.424 23 A N 3.605 126.720 122.820 0.492 0.000 2.291 23 A HA 0.878 5.160 4.320 -0.065 0.000 0.311 23 A C 0.030 177.693 177.584 0.131 0.000 1.224 23 A CA -0.311 51.916 52.037 0.317 0.000 0.821 23 A CB 1.112 20.223 19.000 0.185 0.000 1.172 23 A HN 1.348 nan 8.150 nan 0.000 0.494 24 A N 3.803 126.688 122.820 0.108 0.000 2.273 24 A HA 0.647 4.929 4.320 -0.065 0.000 0.320 24 A C -0.353 177.196 177.584 -0.060 0.000 1.358 24 A CA -0.265 51.782 52.037 0.016 0.000 0.910 24 A CB -0.261 18.775 19.000 0.060 0.000 1.159 24 A HN 0.741 nan 8.150 nan 0.000 0.526 25 I N 2.767 123.241 120.570 -0.160 0.000 2.331 25 I HA 0.397 4.528 4.170 -0.065 0.000 0.292 25 I C 0.316 176.285 176.117 -0.247 0.000 0.998 25 I CA -0.130 61.011 61.300 -0.265 0.000 1.267 25 I CB 1.181 38.874 38.000 -0.511 0.000 1.386 25 I HN 0.619 nan 8.210 nan 0.000 0.476 26 R N 3.948 124.332 120.500 -0.194 0.000 2.575 26 R HA 0.486 4.787 4.340 -0.065 0.000 0.293 26 R C -0.977 175.243 176.300 -0.134 0.000 0.983 26 R CA -0.674 55.333 56.100 -0.156 0.000 0.887 26 R CB 2.376 32.627 30.300 -0.082 0.000 1.184 26 R HN 0.574 nan 8.270 nan 0.000 0.445 27 S N 0.258 115.876 115.700 -0.136 0.000 2.525 27 S HA 0.142 4.573 4.470 -0.065 0.000 0.290 27 S C 1.006 175.631 174.600 0.041 0.000 1.152 27 S CA -0.614 57.569 58.200 -0.027 0.000 1.072 27 S CB 1.262 64.471 63.200 0.015 0.000 1.027 27 S HN 0.684 nan 8.310 nan 0.000 0.500 28 S N 2.850 118.592 115.700 0.070 0.000 2.603 28 S HA 0.520 4.951 4.470 -0.065 0.000 0.220 28 S C 0.472 175.134 174.600 0.103 0.000 0.967 28 S CA 0.086 58.327 58.200 0.068 0.000 0.920 28 S CB -0.219 63.011 63.200 0.049 0.000 0.773 28 S HN 1.047 nan 8.310 nan 0.000 0.529 29 A N 0.543 123.459 122.820 0.160 0.000 2.602 29 A HA 0.757 5.038 4.320 -0.065 0.000 0.290 29 A C -1.880 175.909 177.584 0.342 0.000 1.114 29 A CA -0.739 51.415 52.037 0.196 0.000 0.683 29 A CB 1.022 20.103 19.000 0.136 0.000 1.281 29 A HN 0.402 nan 8.150 nan 0.000 0.416 30 F N 1.604 121.622 119.950 0.114 0.000 2.579 30 F HA 0.543 5.047 4.527 -0.039 0.000 0.325 30 F C -0.581 175.245 175.800 0.043 0.000 1.162 30 F CA -0.930 57.137 58.000 0.111 0.000 0.946 30 F CB 1.710 40.789 39.000 0.131 0.000 1.211 30 F HN 0.513 nan 8.300 nan 0.000 0.447 31 N N 2.876 121.280 118.700 -0.492 0.000 2.589 31 N HA 0.113 4.814 4.740 -0.065 0.000 0.232 31 N C 0.707 175.778 175.510 -0.732 0.000 1.015 31 N CA 0.340 53.119 53.050 -0.453 0.000 0.931 31 N CB 1.065 39.385 38.487 -0.279 0.000 1.150 31 N HN 0.559 nan 8.380 nan 0.000 0.512 32 S N 2.865 118.178 115.700 -0.646 0.000 2.469 32 S HA -0.075 4.356 4.470 -0.065 0.000 0.238 32 S C 1.051 175.486 174.600 -0.274 0.000 0.998 32 S CA 0.816 58.711 58.200 -0.508 0.000 0.957 32 S CB -0.145 62.995 63.200 -0.100 0.000 0.764 32 S HN 0.551 nan 8.310 nan 0.000 0.514 33 K N 1.505 121.763 120.400 -0.237 0.000 2.444 33 K HA 0.211 4.492 4.320 -0.065 0.000 0.193 33 K C 1.149 177.627 176.600 -0.204 0.000 1.024 33 K CA 0.122 56.306 56.287 -0.172 0.000 1.077 33 K CB -0.046 32.380 32.500 -0.123 0.000 0.833 33 K HN 0.472 nan 8.250 nan 0.000 0.517 34 G N 0.695 109.324 108.800 -0.285 0.000 2.664 34 G HA2 0.280 4.201 3.960 -0.065 0.000 0.242 34 G HA3 0.280 4.201 3.960 -0.065 0.000 0.242 34 G C 0.244 174.989 174.900 -0.259 0.000 1.225 34 G CA -0.363 44.568 45.100 -0.283 0.000 0.849 34 G HN 0.228 nan 8.290 nan 0.000 0.581 35 G N -1.352 107.310 108.800 -0.230 0.000 2.671 35 G HA2 0.498 4.420 3.960 -0.065 0.000 0.275 35 G HA3 0.498 4.420 3.960 -0.065 0.000 0.275 35 G C 0.022 174.788 174.900 -0.224 0.000 1.368 35 G CA -0.377 44.599 45.100 -0.207 0.000 1.044 35 G HN 0.672 nan 8.290 nan 0.000 0.543 36 T N 1.024 115.466 114.554 -0.186 0.000 2.866 36 T HA 0.373 4.684 4.350 -0.065 0.000 0.293 36 T C -0.083 174.522 174.700 -0.158 0.000 1.005 36 T CA 0.744 62.742 62.100 -0.170 0.000 1.162 36 T CB 0.225 69.015 68.868 -0.130 0.000 0.968 36 T HN 0.397 nan 8.240 nan 0.000 0.530 37 T N 3.513 117.976 114.554 -0.151 0.000 2.879 37 T HA 0.534 4.845 4.350 -0.065 0.000 0.290 37 T C -0.544 174.099 174.700 -0.095 0.000 0.993 37 T CA -0.568 61.457 62.100 -0.126 0.000 0.975 37 T CB 1.384 70.157 68.868 -0.159 0.000 0.981 37 T HN 0.332 nan 8.240 nan 0.000 0.439 38 V N 3.839 123.663 119.914 -0.150 0.000 2.604 38 V HA 0.635 4.716 4.120 -0.065 0.000 0.305 38 V C -1.135 174.774 176.094 -0.309 0.000 1.043 38 V CA -0.859 61.348 62.300 -0.155 0.000 0.888 38 V CB 1.554 33.348 31.823 -0.047 0.000 0.995 38 V HN 0.821 nan 8.190 nan 0.000 0.429 39 F N 2.982 122.956 119.950 0.039 0.000 2.482 39 F HA 0.595 5.085 4.527 -0.061 0.000 0.331 39 F C 0.326 176.156 175.800 0.050 0.000 1.115 39 F CA -0.581 57.438 58.000 0.032 0.000 0.955 39 F CB 1.936 40.931 39.000 -0.009 0.000 1.136 39 F HN 0.372 nan 8.300 nan 0.000 0.452 40 N N 2.468 121.289 118.700 0.201 0.000 2.284 40 N HA 0.397 5.098 4.740 -0.065 0.000 0.300 40 N C -1.513 174.022 175.510 0.041 0.000 1.047 40 N CA -0.561 52.617 53.050 0.213 0.000 0.821 40 N CB 1.770 40.390 38.487 0.222 0.000 1.337 40 N HN 0.279 nan 8.380 nan 0.000 0.482 41 F N 1.779 121.718 119.950 -0.017 0.000 2.391 41 F HA 0.457 4.945 4.527 -0.065 0.000 0.359 41 F C 0.302 176.109 175.800 0.012 0.000 1.122 41 F CA -0.542 57.410 58.000 -0.080 0.000 1.120 41 F CB 0.724 39.594 39.000 -0.217 0.000 1.142 41 F HN 0.103 nan 8.300 nan 0.000 0.483 42 L N 3.106 124.395 121.223 0.110 0.000 2.334 42 L HA 0.546 4.847 4.340 -0.065 0.000 0.276 42 L C 0.350 177.288 176.870 0.114 0.000 1.014 42 L CA -0.875 54.028 54.840 0.104 0.000 0.815 42 L CB 1.900 43.988 42.059 0.049 0.000 1.268 42 L HN 0.630 nan 8.230 nan 0.000 0.428 43 S N 1.375 117.146 115.700 0.118 0.000 2.634 43 S HA 0.386 4.817 4.470 -0.065 0.000 0.261 43 S C 1.212 175.857 174.600 0.075 0.000 1.271 43 S CA -0.037 58.230 58.200 0.111 0.000 0.985 43 S CB 1.413 64.679 63.200 0.109 0.000 0.968 43 S HN 0.710 nan 8.310 nan 0.000 0.568 44 A N 0.761 123.623 122.820 0.070 0.000 1.978 44 A HA 0.141 4.422 4.320 -0.065 0.000 0.220 44 A C 1.994 179.602 177.584 0.040 0.000 1.170 44 A CA 1.497 53.565 52.037 0.051 0.000 0.636 44 A CB -1.606 17.425 19.000 0.051 0.000 0.810 44 A HN 1.199 nan 8.150 nan 0.000 0.448 45 G N -1.544 107.281 108.800 0.042 0.000 3.026 45 G HA2 0.305 4.226 3.960 -0.065 0.000 0.208 45 G HA3 0.305 4.226 3.960 -0.065 0.000 0.208 45 G C 0.289 175.203 174.900 0.024 0.000 1.169 45 G CA 0.525 45.643 45.100 0.030 0.000 0.788 45 G HN 0.614 nan 8.290 nan 0.000 0.533 46 E N -0.758 119.460 120.200 0.030 0.000 3.070 46 E HA -0.155 4.157 4.350 -0.065 0.000 0.285 46 E C -0.477 176.133 176.600 0.016 0.000 0.972 46 E CA 0.085 56.498 56.400 0.022 0.000 0.915 46 E CB -1.397 28.307 29.700 0.007 0.000 1.466 46 E HN 0.422 nan 8.360 nan 0.000 0.432 47 N N 0.828 119.548 118.700 0.034 0.000 2.520 47 N HA 0.194 4.895 4.740 -0.065 0.000 0.273 47 N C 0.191 175.743 175.510 0.071 0.000 1.155 47 N CA 0.157 53.228 53.050 0.035 0.000 0.967 47 N CB 0.566 39.086 38.487 0.056 0.000 1.092 47 N HN 0.150 nan 8.380 nan 0.000 0.457 48 I N 3.570 124.174 120.570 0.058 0.000 2.278 48 I HA 0.026 4.157 4.170 -0.065 0.000 0.296 48 I C 1.547 177.791 176.117 0.212 0.000 1.121 48 I CA -0.186 61.197 61.300 0.138 0.000 1.267 48 I CB 0.325 38.404 38.000 0.132 0.000 1.447 48 I HN 0.364 nan 8.210 nan 0.000 0.509 49 L N 5.753 127.119 121.223 0.238 0.000 2.072 49 L HA 0.010 4.312 4.340 -0.065 0.000 0.205 49 L C 0.466 177.512 176.870 0.293 0.000 1.079 49 L CA 1.154 56.173 54.840 0.297 0.000 0.752 49 L CB -0.135 42.130 42.059 0.344 0.000 0.906 49 L HN 0.463 nan 8.230 nan 0.000 0.436 50 L N -0.739 120.579 121.223 0.159 0.000 2.439 50 L HA 0.401 4.702 4.340 -0.065 0.000 0.270 50 L C -0.970 176.003 176.870 0.171 0.000 0.972 50 L CA -0.420 54.401 54.840 -0.031 0.000 0.836 50 L CB 1.374 43.063 42.059 -0.616 0.000 1.255 50 L HN -0.013 nan 8.230 nan 0.000 0.404 51 H N 5.127 124.245 119.070 0.079 0.000 2.481 51 H HA 0.711 5.228 4.556 -0.066 0.000 0.333 51 H C -1.305 174.014 175.328 -0.015 0.000 1.066 51 H CA -0.496 55.624 56.048 0.120 0.000 1.209 51 H CB 1.146 31.033 29.762 0.208 0.000 1.445 51 H HN 0.600 nan 8.280 nan 0.000 0.488 52 I N 4.557 124.912 120.570 -0.359 0.000 2.411 52 I HA 0.182 4.313 4.170 -0.065 0.000 0.284 52 I C -0.346 175.462 176.117 -0.515 0.000 1.012 52 I CA -0.573 60.474 61.300 -0.421 0.000 1.119 52 I CB 1.562 39.541 38.000 -0.034 0.000 1.261 52 I HN 0.491 nan 8.210 nan 0.000 0.448 53 S N 7.795 123.121 115.700 -0.624 0.000 2.520 53 S HA 0.588 5.020 4.470 -0.065 0.000 0.324 53 S C -0.475 173.989 174.600 -0.225 0.000 1.069 53 S CA -0.492 57.461 58.200 -0.413 0.000 1.121 53 S CB 0.203 63.187 63.200 -0.360 0.000 0.971 53 S HN 0.450 nan 8.310 nan 0.000 0.463 54 I N 5.747 126.257 120.570 -0.100 0.000 2.297 54 I HA 0.415 4.546 4.170 -0.065 0.000 0.291 54 I C 0.399 176.444 176.117 -0.120 0.000 1.033 54 I CA -0.279 61.019 61.300 -0.003 0.000 1.253 54 I CB 0.829 38.935 38.000 0.175 0.000 1.396 54 I HN 0.435 nan 8.210 nan 0.000 0.476 55 R N 7.177 127.572 120.500 -0.175 0.000 2.402 55 R HA 0.278 4.580 4.340 -0.065 0.000 0.290 55 R C -2.104 173.920 176.300 -0.460 0.000 1.321 55 R CA -1.487 54.457 56.100 -0.260 0.000 1.283 55 R CB 1.042 31.244 30.300 -0.164 0.000 1.111 55 R HN 0.321 nan 8.270 nan 0.000 0.578 56 P HA -0.144 nan 4.420 nan 0.000 0.217 56 P C 1.418 178.469 177.300 -0.415 0.000 1.150 56 P CA 1.216 63.739 63.100 -0.961 0.000 0.832 56 P CB 0.306 31.578 31.700 -0.713 0.000 0.787 57 G N -0.078 108.559 108.800 -0.271 0.000 2.422 57 G HA2 -0.212 3.709 3.960 -0.065 0.000 0.218 57 G HA3 -0.212 3.709 3.960 -0.065 0.000 0.218 57 G C 1.277 176.111 174.900 -0.110 0.000 1.140 57 G CA 0.477 45.484 45.100 -0.154 0.000 0.775 57 G HN 0.318 nan 8.290 nan 0.000 0.545 58 E N -0.444 119.683 120.200 -0.121 0.000 2.472 58 E HA 0.072 4.384 4.350 -0.065 0.000 0.196 58 E C 0.842 177.418 176.600 -0.039 0.000 1.033 58 E CA -0.106 56.252 56.400 -0.069 0.000 0.886 58 E CB 0.196 29.856 29.700 -0.066 0.000 0.944 58 E HN 0.306 nan 8.360 nan 0.000 0.492 59 N N 0.476 119.142 118.700 -0.057 0.000 2.735 59 N HA -0.168 4.533 4.740 -0.065 0.000 0.248 59 N C -1.137 174.435 175.510 0.104 0.000 1.083 59 N CA 0.887 53.973 53.050 0.060 0.000 0.703 59 N CB -1.195 37.345 38.487 0.088 0.000 1.005 59 N HN 0.143 nan 8.380 nan 0.000 0.550 60 V N -2.421 117.525 119.914 0.053 0.000 3.007 60 V HA 0.768 4.849 4.120 -0.065 0.000 0.311 60 V C 0.252 176.373 176.094 0.044 0.000 1.120 60 V CA -1.129 61.209 62.300 0.064 0.000 0.980 60 V CB 2.240 34.077 31.823 0.024 0.000 1.033 60 V HN 0.076 nan 8.190 nan 0.000 0.429 61 I N 2.435 123.022 120.570 0.029 0.000 2.406 61 I HA 0.624 4.755 4.170 -0.065 0.000 0.290 61 I C -0.754 175.252 176.117 -0.185 0.000 0.999 61 I CA -0.951 60.291 61.300 -0.096 0.000 1.124 61 I CB 2.054 39.985 38.000 -0.114 0.000 1.289 61 I HN 0.457 nan 8.210 nan 0.000 0.441 62 V N 6.630 126.355 119.914 -0.316 0.000 2.459 62 V HA 0.450 4.531 4.120 -0.065 0.000 0.295 62 V C -0.569 175.267 176.094 -0.430 0.000 1.029 62 V CA -0.536 61.628 62.300 -0.226 0.000 0.874 62 V CB 1.506 33.245 31.823 -0.140 0.000 0.985 62 V HN 0.371 nan 8.190 nan 0.000 0.438 63 F N 3.712 123.680 119.950 0.030 0.000 2.469 63 F HA 0.696 5.187 4.527 -0.060 0.000 0.332 63 F C 0.435 176.294 175.800 0.099 0.000 1.103 63 F CA -0.273 57.699 58.000 -0.046 0.000 0.979 63 F CB 1.760 40.695 39.000 -0.108 0.000 1.137 63 F HN 0.481 nan 8.300 nan 0.000 0.463 64 N N -0.144 118.707 118.700 0.252 0.000 3.179 64 N HA 0.536 5.237 4.740 -0.065 0.000 0.250 64 N C -1.832 174.002 175.510 0.540 0.000 1.507 64 N CA -0.540 52.769 53.050 0.431 0.000 0.883 64 N CB 2.246 40.867 38.487 0.224 0.000 1.435 64 N HN 0.482 nan 8.380 nan 0.000 0.532 65 S N -0.454 115.634 115.700 0.645 0.000 2.579 65 S HA 0.821 5.252 4.470 -0.065 0.000 0.272 65 S C -1.246 173.583 174.600 0.382 0.000 1.141 65 S CA -0.854 57.663 58.200 0.528 0.000 0.843 65 S CB 2.464 65.933 63.200 0.448 0.000 1.122 65 S HN 0.713 nan 8.310 nan 0.000 0.468 66 R N 0.498 121.051 120.500 0.087 0.000 2.663 66 R HA 0.588 4.889 4.340 -0.065 0.000 0.267 66 R C -1.671 174.554 176.300 -0.126 0.000 1.038 66 R CA -0.976 55.031 56.100 -0.155 0.000 0.886 66 R CB 0.456 30.349 30.300 -0.678 0.000 1.249 66 R HN 0.480 nan 8.270 nan 0.000 0.463 67 L N 2.270 123.430 121.223 -0.104 0.000 2.472 67 L HA 0.183 4.484 4.340 -0.065 0.000 0.260 67 L C 1.930 178.724 176.870 -0.126 0.000 1.209 67 L CA -0.264 54.532 54.840 -0.073 0.000 0.817 67 L CB 0.540 42.574 42.059 -0.042 0.000 1.106 67 L HN 0.879 nan 8.230 nan 0.000 0.479 68 K N 1.222 121.575 120.400 -0.079 0.000 2.059 68 K HA -0.210 4.071 4.320 -0.065 0.000 0.212 68 K C 0.974 177.507 176.600 -0.110 0.000 1.050 68 K CA 2.103 58.341 56.287 -0.083 0.000 0.927 68 K CB 0.071 32.546 32.500 -0.042 0.000 0.714 68 K HN 0.616 nan 8.250 nan 0.000 0.447 69 N N -0.076 118.567 118.700 -0.095 0.000 2.214 69 N HA 0.090 4.791 4.740 -0.065 0.000 0.214 69 N C 0.093 175.535 175.510 -0.114 0.000 1.132 69 N CA 0.298 53.292 53.050 -0.092 0.000 0.856 69 N CB 1.234 39.687 38.487 -0.057 0.000 1.020 69 N HN 0.202 nan 8.380 nan 0.000 0.509 70 G N -0.240 108.466 108.800 -0.157 0.000 2.488 70 G HA2 0.632 4.553 3.960 -0.065 0.000 0.318 70 G HA3 0.632 4.553 3.960 -0.065 0.000 0.318 70 G C -0.364 174.396 174.900 -0.233 0.000 1.188 70 G CA -0.440 44.569 45.100 -0.153 0.000 0.944 70 G HN 0.156 nan 8.290 nan 0.000 0.495 71 A N -0.417 122.315 122.820 -0.147 0.000 2.351 71 A HA 0.526 4.808 4.320 -0.065 0.000 0.257 71 A C -0.293 177.214 177.584 -0.127 0.000 1.087 71 A CA -0.472 51.490 52.037 -0.125 0.000 0.798 71 A CB 0.136 19.132 19.000 -0.007 0.000 1.033 71 A HN 0.621 nan 8.150 nan 0.000 0.488 72 W N 0.702 122.007 121.300 0.008 0.000 2.148 72 W HA 0.400 5.022 4.660 -0.064 0.000 0.347 72 W C 1.133 177.682 176.519 0.050 0.000 1.288 72 W CA 0.753 58.110 57.345 0.020 0.000 1.252 72 W CB 0.598 30.060 29.460 0.004 0.000 1.156 72 W HN 0.940 nan 8.180 nan 0.000 0.580 73 G N 2.019 111.049 108.800 0.384 0.000 2.509 73 G HA2 0.480 4.401 3.960 -0.065 0.000 0.269 73 G HA3 0.480 4.401 3.960 -0.065 0.000 0.269 73 G C -2.398 172.644 174.900 0.238 0.000 1.416 73 G CA -1.116 44.139 45.100 0.257 0.000 1.052 73 G HN 0.263 nan 8.290 nan 0.000 0.542 74 P HA 0.202 nan 4.420 nan 0.000 0.275 74 P C -0.583 176.831 177.300 0.190 0.000 1.228 74 P CA 0.011 63.205 63.100 0.156 0.000 0.786 74 P CB 1.282 33.054 31.700 0.120 0.000 0.927 75 E N 1.334 121.627 120.200 0.155 0.000 2.343 75 E HA 0.185 4.496 4.350 -0.065 0.000 0.269 75 E C -0.241 176.484 176.600 0.209 0.000 1.047 75 E CA -0.323 56.179 56.400 0.171 0.000 0.874 75 E CB 0.762 30.518 29.700 0.094 0.000 1.033 75 E HN 0.415 nan 8.360 nan 0.000 0.409 76 E N 2.587 122.970 120.200 0.306 0.000 2.155 76 E HA 0.303 4.614 4.350 -0.065 0.000 0.264 76 E C -0.717 176.101 176.600 0.364 0.000 0.886 76 E CA -0.434 56.159 56.400 0.322 0.000 0.752 76 E CB 1.548 31.485 29.700 0.394 0.000 1.133 76 E HN 0.182 nan 8.360 nan 0.000 0.414 77 R N 2.802 123.454 120.500 0.252 0.000 2.711 77 R HA 0.658 4.959 4.340 -0.065 0.000 0.284 77 R C -0.080 176.351 176.300 0.219 0.000 0.968 77 R CA -0.708 55.522 56.100 0.215 0.000 0.924 77 R CB 1.593 31.967 30.300 0.123 0.000 1.162 77 R HN 0.546 nan 8.270 nan 0.000 0.465 78 I N -1.773 118.930 120.570 0.222 0.000 3.074 78 I HA 0.646 4.777 4.170 -0.065 0.000 0.310 78 I C -2.783 173.409 176.117 0.123 0.000 1.153 78 I CA -3.331 58.079 61.300 0.183 0.000 0.993 78 I CB 2.591 40.743 38.000 0.253 0.000 1.237 78 I HN 0.287 nan 8.210 nan 0.000 0.443 79 P HA 0.088 nan 4.420 nan 0.000 0.271 79 P C -0.569 176.772 177.300 0.068 0.000 1.218 79 P CA 0.109 63.257 63.100 0.080 0.000 0.780 79 P CB 0.380 32.112 31.700 0.053 0.000 0.901 80 Y N 3.579 123.868 120.300 -0.019 0.000 2.269 80 Y HA 0.184 4.698 4.550 -0.060 0.000 0.294 80 Y C 0.967 176.864 175.900 -0.005 0.000 1.120 80 Y CA 0.705 58.792 58.100 -0.021 0.000 1.159 80 Y CB -0.505 37.973 38.460 0.029 0.000 1.024 80 Y HN 0.381 nan 8.280 nan 0.000 0.532 81 A N 1.323 124.126 122.820 -0.028 0.000 2.498 81 A HA 0.131 4.412 4.320 -0.065 0.000 0.239 81 A C 0.483 177.962 177.584 -0.175 0.000 1.068 81 A CA 0.512 52.483 52.037 -0.112 0.000 0.766 81 A CB -0.479 18.538 19.000 0.029 0.000 1.003 81 A HN 0.633 nan 8.150 nan 0.000 0.497 82 E N 0.189 120.281 120.200 -0.180 0.000 2.553 82 E HA -0.178 4.133 4.350 -0.065 0.000 0.264 82 E C 0.222 176.760 176.600 -0.104 0.000 1.068 82 E CA 0.858 57.161 56.400 -0.162 0.000 0.774 82 E CB -0.885 28.720 29.700 -0.159 0.000 1.349 82 E HN 0.665 nan 8.360 nan 0.000 0.404 83 K N -0.829 119.437 120.400 -0.223 0.000 2.403 83 K HA 0.228 4.509 4.320 -0.065 0.000 0.199 83 K C 0.422 176.727 176.600 -0.493 0.000 1.199 83 K CA 0.681 56.715 56.287 -0.421 0.000 0.924 83 K CB 0.519 32.431 32.500 -0.980 0.000 1.137 83 K HN 0.024 nan 8.250 nan 0.000 0.510 84 F N 1.416 121.285 119.950 -0.136 0.000 2.450 84 F HA 0.424 4.917 4.527 -0.057 0.000 0.332 84 F C 0.604 176.237 175.800 -0.277 0.000 1.093 84 F CA -0.972 56.877 58.000 -0.252 0.000 1.003 84 F CB 1.610 40.395 39.000 -0.358 0.000 1.151 84 F HN -0.309 nan 8.300 nan 0.000 0.474 85 R N 4.443 124.843 120.500 -0.167 0.000 2.288 85 R HA 0.445 4.746 4.340 -0.065 0.000 0.326 85 R C -2.903 173.303 176.300 -0.156 0.000 0.959 85 R CA -1.861 54.143 56.100 -0.161 0.000 0.834 85 R CB 1.121 31.207 30.300 -0.357 0.000 1.157 85 R HN 0.247 nan 8.270 nan 0.000 0.470 86 P HA 0.150 nan 4.420 nan 0.000 0.274 86 P C -2.140 175.185 177.300 0.041 0.000 1.237 86 P CA -1.098 61.995 63.100 -0.012 0.000 0.793 86 P CB 0.618 32.396 31.700 0.129 0.000 0.977 87 P HA 0.128 nan 4.420 nan 0.000 0.261 87 P C -0.485 176.885 177.300 0.116 0.000 1.268 87 P CA 0.516 63.691 63.100 0.126 0.000 0.833 87 P CB 0.229 31.992 31.700 0.104 0.000 1.231 88 N N 1.833 120.566 118.700 0.055 0.000 2.886 88 N HA 0.218 4.919 4.740 -0.065 0.000 0.285 88 N C -2.626 172.878 175.510 -0.011 0.000 1.706 88 N CA -1.467 51.603 53.050 0.033 0.000 0.904 88 N CB 1.072 39.565 38.487 0.010 0.000 1.224 88 N HN 0.197 nan 8.380 nan 0.000 0.488 89 P HA 0.081 nan 4.420 nan 0.000 0.272 89 P C -0.411 176.829 177.300 -0.100 0.000 1.230 89 P CA -0.001 63.086 63.100 -0.021 0.000 0.788 89 P CB 1.233 32.959 31.700 0.042 0.000 0.949 90 S N 0.153 115.839 115.700 -0.023 0.000 2.618 90 S HA 0.788 5.220 4.470 -0.065 0.000 0.277 90 S C -0.862 173.747 174.600 0.014 0.000 1.138 90 S CA -0.827 57.316 58.200 -0.095 0.000 0.844 90 S CB 1.103 64.245 63.200 -0.097 0.000 1.127 90 S HN 0.310 nan 8.310 nan 0.000 0.474 91 I N 1.314 121.813 120.570 -0.119 0.000 2.534 91 I HA 0.414 4.546 4.170 -0.065 0.000 0.288 91 I C -0.948 175.047 176.117 -0.203 0.000 1.077 91 I CA -0.444 60.779 61.300 -0.128 0.000 1.051 91 I CB 2.646 40.564 38.000 -0.136 0.000 1.234 91 I HN 0.668 nan 8.210 nan 0.000 0.425 92 T N 5.293 119.711 114.554 -0.227 0.000 2.812 92 T HA 0.558 4.870 4.350 -0.065 0.000 0.282 92 T C -0.439 174.164 174.700 -0.162 0.000 0.990 92 T CA -0.519 61.488 62.100 -0.154 0.000 0.960 92 T CB 1.990 70.782 68.868 -0.125 0.000 0.948 92 T HN 0.166 nan 8.240 nan 0.000 0.438 93 V N 4.997 124.869 119.914 -0.069 0.000 2.448 93 V HA 0.581 4.662 4.120 -0.065 0.000 0.295 93 V C -0.412 175.757 176.094 0.125 0.000 1.025 93 V CA -0.777 61.486 62.300 -0.063 0.000 0.859 93 V CB 1.548 33.221 31.823 -0.251 0.000 0.988 93 V HN 0.801 nan 8.190 nan 0.000 0.431 94 I N 3.273 123.899 120.570 0.093 0.000 2.498 94 I HA 0.395 4.526 4.170 -0.065 0.000 0.290 94 I C -0.898 175.197 176.117 -0.037 0.000 1.032 94 I CA -0.546 60.748 61.300 -0.010 0.000 1.073 94 I CB 2.280 40.170 38.000 -0.182 0.000 1.251 94 I HN 0.513 nan 8.210 nan 0.000 0.426 95 D N 5.361 125.672 120.400 -0.149 0.000 2.347 95 D HA 0.150 4.751 4.640 -0.065 0.000 0.235 95 D C 0.259 176.329 176.300 -0.385 0.000 1.149 95 D CA 0.083 53.956 54.000 -0.212 0.000 0.850 95 D CB 0.644 41.306 40.800 -0.230 0.000 1.061 95 D HN 0.460 nan 8.370 nan 0.000 0.487 96 H N 2.920 121.912 119.070 -0.130 0.000 2.507 96 H HA 0.229 4.746 4.556 -0.065 0.000 0.294 96 H C 1.498 176.752 175.328 -0.124 0.000 1.064 96 H CA 0.460 56.452 56.048 -0.092 0.000 1.138 96 H CB 0.864 30.609 29.762 -0.029 0.000 1.515 96 H HN 0.746 nan 8.280 nan 0.000 0.547 97 G N 2.158 110.893 108.800 -0.108 0.000 4.365 97 G HA2 -0.372 3.549 3.960 -0.065 0.000 0.214 97 G HA3 -0.372 3.549 3.960 -0.065 0.000 0.214 97 G C 1.161 175.988 174.900 -0.122 0.000 1.450 97 G CA 0.485 45.523 45.100 -0.103 0.000 0.937 97 G HN 0.514 nan 8.290 nan 0.000 0.625 98 D N 1.596 121.944 120.400 -0.086 0.000 2.354 98 D HA 0.145 4.747 4.640 -0.065 0.000 0.209 98 D C 1.141 177.379 176.300 -0.103 0.000 1.015 98 D CA 1.095 55.044 54.000 -0.085 0.000 0.867 98 D CB 0.145 40.909 40.800 -0.060 0.000 0.933 98 D HN 0.992 nan 8.370 nan 0.000 0.520 99 R N -1.352 119.078 120.500 -0.117 0.000 2.692 99 R HA 0.512 4.813 4.340 -0.065 0.000 0.269 99 R C -1.621 174.620 176.300 -0.097 0.000 1.030 99 R CA -0.886 55.179 56.100 -0.060 0.000 0.882 99 R CB 0.357 30.695 30.300 0.063 0.000 1.250 99 R HN -0.198 nan 8.270 nan 0.000 0.465 100 F N 0.766 120.829 119.950 0.188 0.000 2.397 100 F HA 0.350 4.840 4.527 -0.062 0.000 0.331 100 F C 0.610 176.487 175.800 0.129 0.000 1.090 100 F CA -0.528 57.548 58.000 0.128 0.000 1.065 100 F CB 1.915 40.930 39.000 0.025 0.000 1.184 100 F HN 0.424 nan 8.300 nan 0.000 0.499 101 Q N 3.029 123.013 119.800 0.307 0.000 2.271 101 Q HA 0.609 4.910 4.340 -0.065 0.000 0.258 101 Q C -1.599 174.303 176.000 -0.164 0.000 0.936 101 Q CA -0.715 55.062 55.803 -0.044 0.000 0.909 101 Q CB 1.224 30.045 28.738 0.138 0.000 1.253 101 Q HN 0.627 nan 8.270 nan 0.000 0.440 102 I N 3.524 123.873 120.570 -0.368 0.000 2.436 102 I HA 0.459 4.590 4.170 -0.065 0.000 0.289 102 I C -0.530 175.242 176.117 -0.575 0.000 1.010 102 I CA -0.350 60.696 61.300 -0.424 0.000 1.098 102 I CB 1.913 39.686 38.000 -0.379 0.000 1.266 102 I HN 0.490 nan 8.210 nan 0.000 0.434 103 R N 5.223 125.377 120.500 -0.577 0.000 2.534 103 R HA 0.681 4.982 4.340 -0.065 0.000 0.301 103 R C -1.007 174.909 176.300 -0.639 0.000 0.961 103 R CA -0.577 55.218 56.100 -0.509 0.000 0.871 103 R CB 1.788 31.926 30.300 -0.270 0.000 1.170 103 R HN 0.378 nan 8.270 nan 0.000 0.446 104 F N 0.158 120.012 119.950 -0.161 0.000 2.511 104 F HA 0.226 4.716 4.527 -0.062 0.000 0.340 104 F C 1.661 177.309 175.800 -0.254 0.000 1.094 104 F CA -0.609 57.244 58.000 -0.245 0.000 1.119 104 F CB 0.528 39.244 39.000 -0.473 0.000 1.775 104 F HN 0.417 nan 8.300 nan 0.000 0.536 105 D N -1.359 118.962 120.400 -0.131 0.000 2.249 105 D HA -0.020 4.581 4.640 -0.065 0.000 0.205 105 D C -0.454 175.564 176.300 -0.471 0.000 0.962 105 D CA 1.437 55.218 54.000 -0.366 0.000 0.860 105 D CB 0.146 40.618 40.800 -0.547 0.000 0.955 105 D HN 0.251 nan 8.370 nan 0.000 0.505 106 Y N -0.615 119.643 120.300 -0.071 0.000 2.570 106 Y HA 0.479 4.989 4.550 -0.067 0.000 0.345 106 Y C 0.993 176.865 175.900 -0.045 0.000 1.014 106 Y CA -0.721 57.339 58.100 -0.066 0.000 1.063 106 Y CB 2.432 40.835 38.460 -0.095 0.000 1.272 106 Y HN 0.022 nan 8.280 nan 0.000 0.477 107 G N 0.645 109.536 108.800 0.152 0.000 2.756 107 G HA2 -0.051 3.871 3.960 -0.065 0.000 0.678 107 G HA3 -0.051 3.871 3.960 -0.065 0.000 0.678 107 G C -0.382 174.550 174.900 0.054 0.000 1.349 107 G CA -0.670 44.479 45.100 0.082 0.000 0.847 107 G HN 0.972 nan 8.290 nan 0.000 0.548 108 T N -1.306 113.276 114.554 0.045 0.000 2.828 108 T HA 0.633 4.944 4.350 -0.065 0.000 0.290 108 T C 0.996 175.692 174.700 -0.008 0.000 1.019 108 T CA 0.540 62.658 62.100 0.031 0.000 1.031 108 T CB 1.175 70.074 68.868 0.051 0.000 1.001 108 T HN 1.445 nan 8.240 nan 0.000 0.531 109 S N 0.730 116.392 115.700 -0.062 0.000 2.579 109 S HA 0.348 4.779 4.470 -0.065 0.000 0.275 109 S C 0.085 174.494 174.600 -0.318 0.000 1.345 109 S CA -0.538 57.509 58.200 -0.256 0.000 1.031 109 S CB -0.191 62.771 63.200 -0.397 0.000 0.892 109 S HN 0.554 nan 8.310 nan 0.000 0.529 110 I N 2.181 122.490 120.570 -0.436 0.000 2.392 110 I HA 0.360 4.491 4.170 -0.065 0.000 0.295 110 I C -0.825 174.915 176.117 -0.628 0.000 0.985 110 I CA -0.229 60.851 61.300 -0.366 0.000 1.221 110 I CB 0.712 38.533 38.000 -0.298 0.000 1.366 110 I HN 0.492 nan 8.210 nan 0.000 0.467 111 Y N 5.225 125.471 120.300 -0.089 0.000 2.393 111 Y HA 0.499 5.011 4.550 -0.063 0.000 0.341 111 Y C -0.897 175.004 175.900 0.002 0.000 0.988 111 Y CA -0.692 57.386 58.100 -0.035 0.000 1.078 111 Y CB 1.511 39.947 38.460 -0.041 0.000 1.203 111 Y HN 0.431 nan 8.280 nan 0.000 0.453 112 Y N 3.289 123.618 120.300 0.049 0.000 2.327 112 Y HA 0.406 4.918 4.550 -0.063 0.000 0.325 112 Y C -0.656 175.328 175.900 0.139 0.000 0.999 112 Y CA -1.135 56.993 58.100 0.046 0.000 1.195 112 Y CB 0.742 39.192 38.460 -0.016 0.000 1.132 112 Y HN 0.682 nan 8.280 nan 0.000 0.455 113 N N 5.629 124.203 118.700 -0.209 0.000 2.458 113 N HA 0.051 4.752 4.740 -0.065 0.000 0.258 113 N C -0.769 174.653 175.510 -0.147 0.000 1.219 113 N CA -0.006 52.955 53.050 -0.150 0.000 0.902 113 N CB 0.656 39.049 38.487 -0.157 0.000 1.076 113 N HN 0.509 nan 8.380 nan 0.000 0.455 114 K N 2.083 122.470 120.400 -0.022 0.000 2.382 114 K HA 0.034 4.316 4.320 -0.065 0.000 0.275 114 K C 0.724 177.361 176.600 0.062 0.000 1.009 114 K CA 0.397 56.732 56.287 0.080 0.000 0.970 114 K CB 0.941 33.427 32.500 -0.023 0.000 0.934 114 K HN 0.542 nan 8.250 nan 0.000 0.479 115 R N 1.521 122.117 120.500 0.160 0.000 2.287 115 R HA 0.248 4.549 4.340 -0.065 0.000 0.197 115 R C 0.261 176.637 176.300 0.127 0.000 0.900 115 R CA 0.201 56.374 56.100 0.122 0.000 1.052 115 R CB 0.490 30.888 30.300 0.164 0.000 1.117 115 R HN 0.454 nan 8.270 nan 0.000 0.568 116 I N 2.193 122.864 120.570 0.168 0.000 2.410 116 I HA 0.210 4.342 4.170 -0.065 0.000 0.286 116 I C -0.354 175.839 176.117 0.127 0.000 1.009 116 I CA -0.814 60.569 61.300 0.139 0.000 1.111 116 I CB 1.834 39.929 38.000 0.159 0.000 1.262 116 I HN -0.297 nan 8.210 nan 0.000 0.443 117 K N 6.727 127.178 120.400 0.085 0.000 2.307 117 K HA 0.373 4.655 4.320 -0.065 0.000 0.240 117 K C -0.504 176.140 176.600 0.073 0.000 1.214 117 K CA 0.059 56.386 56.287 0.066 0.000 1.149 117 K CB -0.142 32.382 32.500 0.039 0.000 1.668 117 K HN 0.611 nan 8.250 nan 0.000 0.314 118 E N 0.612 120.874 120.200 0.103 0.000 2.408 118 E HA 0.291 4.602 4.350 -0.065 0.000 0.275 118 E C -0.725 175.962 176.600 0.145 0.000 0.935 118 E CA -0.938 55.527 56.400 0.108 0.000 0.775 118 E CB 1.526 31.293 29.700 0.112 0.000 1.277 118 E HN 0.157 nan 8.360 nan 0.000 0.455 119 N N 0.354 119.137 118.700 0.138 0.000 2.445 119 N HA 0.403 5.105 4.740 -0.065 0.000 0.264 119 N C -0.785 174.864 175.510 0.231 0.000 1.227 119 N CA -0.241 52.921 53.050 0.186 0.000 0.963 119 N CB 1.073 39.645 38.487 0.141 0.000 1.188 119 N HN 0.496 nan 8.380 nan 0.000 0.491 120 A N -0.147 122.869 122.820 0.326 0.000 2.309 120 A HA 0.614 4.895 4.320 -0.065 0.000 0.298 120 A C 0.566 178.279 177.584 0.216 0.000 1.165 120 A CA -0.294 51.921 52.037 0.297 0.000 0.821 120 A CB 0.459 19.703 19.000 0.406 0.000 1.102 120 A HN 0.711 nan 8.150 nan 0.000 0.500 121 A N 1.275 124.172 122.820 0.128 0.000 2.288 121 A HA 0.664 4.945 4.320 -0.065 0.000 0.216 121 A C 0.812 178.404 177.584 0.014 0.000 1.199 121 A CA 0.981 53.066 52.037 0.080 0.000 0.891 121 A CB -0.055 18.985 19.000 0.068 0.000 0.923 121 A HN 2.125 nan 8.150 nan 0.000 0.500 122 A N -0.539 122.264 122.820 -0.028 0.000 2.606 122 A HA 0.718 4.999 4.320 -0.065 0.000 0.293 122 A C -1.406 176.036 177.584 -0.236 0.000 1.082 122 A CA -0.408 51.559 52.037 -0.117 0.000 0.685 122 A CB 0.768 19.732 19.000 -0.060 0.000 1.284 122 A HN 0.239 nan 8.150 nan 0.000 0.408 123 I N 0.909 121.279 120.570 -0.334 0.000 2.466 123 I HA 0.639 4.770 4.170 -0.065 0.000 0.289 123 I C 0.335 176.328 176.117 -0.207 0.000 1.026 123 I CA -0.542 60.470 61.300 -0.480 0.000 1.078 123 I CB 1.991 39.554 38.000 -0.729 0.000 1.249 123 I HN 0.822 nan 8.210 nan 0.000 0.429 124 A N 5.448 128.203 122.820 -0.107 0.000 2.354 124 A HA 0.817 5.098 4.320 -0.065 0.000 0.321 124 A C -1.778 175.874 177.584 0.113 0.000 1.125 124 A CA -0.434 51.619 52.037 0.027 0.000 0.799 124 A CB 1.697 20.716 19.000 0.030 0.000 1.293 124 A HN 0.610 nan 8.150 nan 0.000 0.452 125 Y N 2.118 122.365 120.300 -0.090 0.000 2.332 125 Y HA 0.519 5.031 4.550 -0.064 0.000 0.325 125 Y C -1.153 174.622 175.900 -0.208 0.000 1.054 125 Y CA -2.034 55.897 58.100 -0.282 0.000 1.119 125 Y CB 1.418 39.780 38.460 -0.164 0.000 1.168 125 Y HN 0.916 nan 8.280 nan 0.000 0.439 126 N N 3.957 122.583 118.700 -0.123 0.000 2.229 126 N HA 0.923 5.624 4.740 -0.065 0.000 0.298 126 N C -1.842 173.537 175.510 -0.218 0.000 1.114 126 N CA -0.436 52.492 53.050 -0.203 0.000 0.776 126 N CB 2.426 40.859 38.487 -0.089 0.000 1.501 126 N HN 0.740 nan 8.380 nan 0.000 0.474 127 A N 0.443 123.119 122.820 -0.241 0.000 2.590 127 A HA 0.408 4.690 4.320 -0.065 0.000 0.294 127 A C -0.322 177.161 177.584 -0.168 0.000 1.046 127 A CA -0.709 51.210 52.037 -0.196 0.000 0.684 127 A CB 0.810 19.675 19.000 -0.224 0.000 1.279 127 A HN 0.761 nan 8.150 nan 0.000 0.415 128 E N 0.166 120.286 120.200 -0.133 0.000 2.140 128 E HA -0.018 4.294 4.350 -0.065 0.000 0.191 128 E C -0.037 176.492 176.600 -0.119 0.000 0.973 128 E CA 0.773 57.105 56.400 -0.113 0.000 0.829 128 E CB 0.241 29.887 29.700 -0.091 0.000 0.781 128 E HN 0.479 nan 8.360 nan 0.000 0.466 129 N N 0.577 119.196 118.700 -0.135 0.000 2.710 129 N HA 0.029 4.730 4.740 -0.065 0.000 0.244 129 N C -1.545 173.861 175.510 -0.173 0.000 1.321 129 N CA -0.066 52.901 53.050 -0.138 0.000 0.758 129 N CB 1.217 39.626 38.487 -0.129 0.000 1.284 129 N HN -0.151 nan 8.380 nan 0.000 0.530 130 S N 1.767 117.366 115.700 -0.167 0.000 2.568 130 S HA 0.171 4.603 4.470 -0.065 0.000 0.282 130 S C 1.647 176.084 174.600 -0.272 0.000 1.338 130 S CA -0.293 57.799 58.200 -0.180 0.000 1.045 130 S CB 0.427 63.584 63.200 -0.071 0.000 0.873 130 S HN 0.538 nan 8.310 nan 0.000 0.516 131 L N 3.525 124.452 121.223 -0.492 0.000 2.275 131 L HA 0.059 4.361 4.340 -0.065 0.000 0.215 131 L C 0.124 176.635 176.870 -0.598 0.000 1.119 131 L CA 0.855 55.233 54.840 -0.770 0.000 0.790 131 L CB -0.238 41.096 42.059 -1.209 0.000 0.919 131 L HN 0.569 nan 8.230 nan 0.000 0.443 132 F N -1.887 118.105 119.950 0.070 0.000 2.613 132 F HA 0.343 4.840 4.527 -0.049 0.000 0.342 132 F C 0.987 176.881 175.800 0.157 0.000 1.066 132 F CA -1.326 56.760 58.000 0.142 0.000 1.002 132 F CB 0.987 40.097 39.000 0.183 0.000 1.319 132 F HN -0.274 nan 8.300 nan 0.000 0.495 133 S N -0.262 115.658 115.700 0.367 0.000 2.589 133 S HA 0.280 4.711 4.470 -0.065 0.000 0.265 133 S C -0.302 174.456 174.600 0.264 0.000 1.342 133 S CA -0.680 57.655 58.200 0.225 0.000 1.005 133 S CB 1.310 64.597 63.200 0.144 0.000 0.909 133 S HN 0.559 nan 8.310 nan 0.000 0.555 134 S N 2.516 118.307 115.700 0.152 0.000 2.640 134 S HA 0.571 5.002 4.470 -0.065 0.000 0.320 134 S C -2.312 172.284 174.600 -0.006 0.000 1.097 134 S CA -1.365 56.910 58.200 0.125 0.000 1.092 134 S CB 0.361 63.638 63.200 0.129 0.000 0.988 134 S HN 0.761 nan 8.310 nan 0.000 0.470 135 P HA 0.451 nan 4.420 nan 0.000 0.282 135 P C -0.509 176.768 177.300 -0.039 0.000 1.287 135 P CA -0.609 62.263 63.100 -0.380 0.000 0.792 135 P CB 0.597 31.675 31.700 -1.036 0.000 1.163 136 V N -3.633 116.307 119.914 0.044 0.000 2.716 136 V HA 0.487 4.569 4.120 -0.065 0.000 0.304 136 V C 0.163 176.260 176.094 0.006 0.000 1.053 136 V CA -0.480 61.820 62.300 -0.001 0.000 0.984 136 V CB 0.705 32.467 31.823 -0.102 0.000 1.021 136 V HN 0.484 nan 8.190 nan 0.000 0.467 137 T N 3.365 117.926 114.554 0.010 0.000 2.832 137 T HA 0.542 4.853 4.350 -0.065 0.000 0.296 137 T C -0.246 174.425 174.700 -0.048 0.000 0.968 137 T CA -0.055 62.060 62.100 0.024 0.000 1.107 137 T CB 0.904 69.790 68.868 0.031 0.000 0.916 137 T HN 0.728 nan 8.240 nan 0.000 0.517 138 V N 4.561 124.452 119.914 -0.038 0.000 2.443 138 V HA 0.348 4.429 4.120 -0.065 0.000 0.293 138 V C -0.436 175.683 176.094 0.042 0.000 1.021 138 V CA -1.017 61.271 62.300 -0.019 0.000 0.848 138 V CB 1.882 33.685 31.823 -0.033 0.000 0.998 138 V HN 0.818 nan 8.190 nan 0.000 0.424 139 D N 3.600 124.018 120.400 0.030 0.000 2.280 139 D HA 0.485 5.086 4.640 -0.065 0.000 0.236 139 D C -0.702 175.633 176.300 0.058 0.000 1.082 139 D CA -0.052 53.949 54.000 0.000 0.000 0.834 139 D CB 2.644 43.442 40.800 -0.003 0.000 1.100 139 D HN 0.286 nan 8.370 nan 0.000 0.486 140 V N 4.163 124.104 119.914 0.045 0.000 2.417 140 V HA 0.258 4.339 4.120 -0.065 0.000 0.291 140 V C 0.031 176.108 176.094 -0.028 0.000 1.024 140 V CA -0.710 61.698 62.300 0.180 0.000 0.861 140 V CB 1.763 33.791 31.823 0.342 0.000 0.985 140 V HN 0.495 nan 8.190 nan 0.000 0.436 141 H N 2.925 122.078 119.070 0.139 0.000 2.569 141 H HA 0.354 4.871 4.556 -0.065 0.000 0.357 141 H C 0.915 176.249 175.328 0.011 0.000 1.153 141 H CA -0.192 55.891 56.048 0.058 0.000 1.193 141 H CB 2.453 32.229 29.762 0.025 0.000 1.602 141 H HN 0.740 nan 8.280 nan 0.000 0.523 142 G N 1.901 110.763 108.800 0.103 0.000 2.623 142 G HA2 0.132 4.053 3.960 -0.065 0.000 0.214 142 G HA3 0.132 4.053 3.960 -0.065 0.000 0.214 142 G C 0.446 175.337 174.900 -0.015 0.000 1.138 142 G CA 0.299 45.408 45.100 0.016 0.000 0.794 142 G HN 0.527 nan 8.290 nan 0.000 0.535 143 L N -3.151 118.088 121.223 0.028 0.000 2.622 143 L HA 0.686 4.988 4.340 -0.065 0.000 0.258 143 L C -1.044 175.811 176.870 -0.025 0.000 0.996 143 L CA -1.459 53.370 54.840 -0.019 0.000 0.858 143 L CB 1.434 43.482 42.059 -0.019 0.000 1.449 143 L HN -0.141 nan 8.230 nan 0.000 0.411 144 L N 3.784 124.961 121.223 -0.076 0.000 2.601 144 L HA 0.297 4.598 4.340 -0.065 0.000 0.277 144 L C -1.873 174.935 176.870 -0.103 0.000 1.219 144 L CA -0.158 54.606 54.840 -0.128 0.000 0.915 144 L CB -0.149 41.856 42.059 -0.091 0.000 1.160 144 L HN 0.569 nan 8.230 nan 0.000 0.494 145 P HA 0.310 nan 4.420 nan 0.000 0.276 145 P C -2.682 174.588 177.300 -0.050 0.000 1.261 145 P CA -1.476 61.586 63.100 -0.064 0.000 0.800 145 P CB -0.329 31.330 31.700 -0.069 0.000 1.066 146 P HA 0.146 nan 4.420 nan 0.000 0.266 146 P C -0.485 176.801 177.300 -0.023 0.000 1.195 146 P CA 0.463 63.552 63.100 -0.017 0.000 0.768 146 P CB 0.240 31.938 31.700 -0.005 0.000 0.838 147 L N 4.934 126.142 121.223 -0.024 0.000 2.309 147 L HA 0.453 4.754 4.340 -0.065 0.000 0.282 147 L C -1.652 175.208 176.870 -0.017 0.000 1.036 147 L CA -2.139 52.685 54.840 -0.026 0.000 0.806 147 L CB 1.029 43.071 42.059 -0.028 0.000 1.220 147 L HN 0.295 nan 8.230 nan 0.000 0.429 148 P HA 0.195 nan 4.420 nan 0.000 0.272 148 P C -2.262 175.031 177.300 -0.011 0.000 1.240 148 P CA -1.147 61.947 63.100 -0.011 0.000 0.791 148 P CB 0.096 31.791 31.700 -0.010 0.000 0.978 149 P HA 0.096 nan 4.420 nan 0.000 0.234 149 P C -1.088 176.208 177.300 -0.008 0.000 1.167 149 P CA 1.240 64.335 63.100 -0.007 0.000 0.763 149 P CB 0.151 31.847 31.700 -0.005 0.000 0.835 150 A N 0.000 122.815 122.820 -0.008 0.000 2.254 150 A HA 0.000 4.281 4.320 -0.065 0.000 0.244 150 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 150 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486