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 1uld_1_D 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 0.000 176.127 176.300 -0.289 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 L N 5.940 126.932 121.223 -0.385 0.000 2.292 2 L HA 0.764 5.104 4.340 -0.001 0.000 0.284 2 L C -1.948 174.584 176.870 -0.563 0.000 1.065 2 L CA 0.293 54.918 54.840 -0.358 0.000 0.806 2 L CB 0.606 42.484 42.059 -0.300 0.000 1.175 2 L HN 0.706 nan 8.230 nan 0.000 0.431 3 Y N 2.839 122.993 120.300 -0.242 0.000 2.536 3 Y HA 0.484 5.033 4.550 -0.001 0.000 0.347 3 Y C -0.634 175.108 175.900 -0.265 0.000 1.000 3 Y CA -0.592 57.387 58.100 -0.201 0.000 1.051 3 Y CB 1.685 40.088 38.460 -0.094 0.000 1.259 3 Y HN 0.566 nan 8.280 nan 0.000 0.468 4 H N 2.286 121.460 119.070 0.173 0.000 2.638 4 H HA 0.369 4.925 4.556 -0.000 0.000 0.303 4 H C -1.256 174.135 175.328 0.105 0.000 1.034 4 H CA -0.791 55.289 56.048 0.054 0.000 1.225 4 H CB 1.212 31.000 29.762 0.043 0.000 1.394 4 H HN 0.332 nan 8.280 nan 0.000 0.477 5 L N 5.051 126.360 121.223 0.143 0.000 2.255 5 L HA 0.337 4.677 4.340 -0.001 0.000 0.289 5 L C -1.371 175.642 176.870 0.238 0.000 1.046 5 L CA -0.257 54.706 54.840 0.204 0.000 0.816 5 L CB -0.661 41.474 42.059 0.127 0.000 1.197 5 L HN 0.360 nan 8.230 nan 0.000 0.427 6 F N 3.802 123.905 119.950 0.254 0.000 2.389 6 F HA 0.323 4.849 4.527 -0.001 0.000 0.337 6 F C 0.703 176.590 175.800 0.144 0.000 1.112 6 F CA -0.102 58.024 58.000 0.211 0.000 1.192 6 F CB 1.148 40.202 39.000 0.090 0.000 1.185 6 F HN 0.262 nan 8.300 nan 0.000 0.552 7 V N 4.528 124.448 119.914 0.009 0.000 2.872 7 V HA -0.003 4.117 4.120 -0.001 0.000 0.307 7 V C 0.310 176.236 176.094 -0.279 0.000 1.072 7 V CA -0.380 61.508 62.300 -0.687 0.000 1.148 7 V CB 0.104 31.492 31.823 -0.725 0.000 0.954 7 V HN 0.898 nan 8.190 nan 0.000 0.490 8 N N 3.747 122.251 118.700 -0.326 0.000 2.727 8 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 8 N C -0.289 175.192 175.510 -0.049 0.000 1.048 8 N CA 1.330 54.290 53.050 -0.149 0.000 0.714 8 N CB -1.228 37.180 38.487 -0.131 0.000 0.959 8 N HN 0.854 nan 8.380 nan 0.000 0.544 9 N N 0.042 118.747 118.700 0.008 0.000 3.344 9 N HA 0.366 5.106 4.740 -0.001 0.000 0.296 9 N C -1.389 174.181 175.510 0.101 0.000 1.571 9 N CA -0.186 52.903 53.050 0.065 0.000 0.844 9 N CB 1.366 39.926 38.487 0.123 0.000 1.718 9 N HN 0.267 nan 8.380 nan 0.000 0.589 10 Q N -0.937 118.923 119.800 0.099 0.000 2.685 10 Q HA 0.616 4.956 4.340 -0.001 0.000 0.301 10 Q C -1.465 174.573 176.000 0.063 0.000 0.924 10 Q CA -0.977 54.867 55.803 0.069 0.000 0.755 10 Q CB 1.822 30.572 28.738 0.020 0.000 1.470 10 Q HN 0.264 nan 8.270 nan 0.000 0.434 11 V N -1.485 118.423 119.914 -0.010 0.000 2.588 11 V HA 0.721 4.840 4.120 -0.001 0.000 0.304 11 V C -0.949 175.081 176.094 -0.107 0.000 1.042 11 V CA -0.882 61.404 62.300 -0.022 0.000 0.877 11 V CB 1.501 33.294 31.823 -0.050 0.000 0.996 11 V HN 0.780 nan 8.190 nan 0.000 0.425 12 K N 4.793 125.177 120.400 -0.027 0.000 2.276 12 K HA 0.548 4.868 4.320 -0.001 0.000 0.285 12 K C -0.587 175.992 176.600 -0.035 0.000 1.062 12 K CA -0.392 55.880 56.287 -0.026 0.000 0.918 12 K CB 0.458 32.976 32.500 0.030 0.000 1.055 12 K HN 0.855 nan 8.250 nan 0.000 0.477 13 L N 4.279 125.440 121.223 -0.103 0.000 2.416 13 L HA 0.085 4.425 4.340 -0.001 0.000 0.272 13 L C 1.412 178.357 176.870 0.125 0.000 1.161 13 L CA -0.323 54.473 54.840 -0.073 0.000 0.845 13 L CB 0.835 42.849 42.059 -0.075 0.000 1.119 13 L HN 0.741 nan 8.230 nan 0.000 0.464 14 Q N 2.504 122.466 119.800 0.270 0.000 2.167 14 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 14 Q C -0.392 175.688 176.000 0.132 0.000 0.970 14 Q CA 1.546 57.461 55.803 0.187 0.000 0.855 14 Q CB 0.176 29.019 28.738 0.175 0.000 0.911 14 Q HN 0.745 nan 8.270 nan 0.000 0.438 15 N N -0.208 118.581 118.700 0.148 0.000 2.262 15 N HA 0.263 5.002 4.740 -0.001 0.000 0.295 15 N C -1.739 173.853 175.510 0.135 0.000 1.161 15 N CA -0.816 52.305 53.050 0.118 0.000 0.767 15 N CB 1.334 39.885 38.487 0.107 0.000 1.499 15 N HN -0.134 nan 8.380 nan 0.000 0.476 16 D N 0.495 120.967 120.400 0.119 0.000 2.455 16 D HA 0.015 4.655 4.640 -0.001 0.000 0.241 16 D C -0.891 175.529 176.300 0.201 0.000 1.138 16 D CA 0.268 54.356 54.000 0.148 0.000 0.877 16 D CB 0.272 41.138 40.800 0.110 0.000 1.187 16 D HN 0.274 nan 8.370 nan 0.000 0.451 17 F N 3.595 123.614 119.950 0.115 0.000 2.438 17 F HA 0.183 4.710 4.527 -0.000 0.000 0.360 17 F C 0.644 176.535 175.800 0.151 0.000 1.118 17 F CA -0.222 57.871 58.000 0.154 0.000 1.164 17 F CB -0.017 39.130 39.000 0.245 0.000 1.131 17 F HN 0.223 nan 8.300 nan 0.000 0.527 18 K N 5.471 125.742 120.400 -0.215 0.000 2.197 18 K HA 0.699 5.019 4.320 -0.001 0.000 0.247 18 K C -3.110 173.320 176.600 -0.284 0.000 1.077 18 K CA -2.486 53.706 56.287 -0.158 0.000 0.882 18 K CB 0.723 33.189 32.500 -0.056 0.000 1.396 18 K HN 0.112 nan 8.250 nan 0.000 0.482 19 P HA -0.060 nan 4.420 nan 0.000 0.263 19 P C -0.615 176.573 177.300 -0.186 0.000 1.175 19 P CA 0.862 63.851 63.100 -0.185 0.000 0.761 19 P CB 0.298 31.932 31.700 -0.110 0.000 0.794 20 E N -1.003 119.071 120.200 -0.209 0.000 4.252 20 E HA -0.135 4.215 4.350 -0.001 0.000 0.373 20 E C 0.053 176.523 176.600 -0.216 0.000 0.570 20 E CA 0.903 57.202 56.400 -0.168 0.000 1.570 20 E CB -2.013 27.629 29.700 -0.097 0.000 1.887 20 E HN 0.442 nan 8.360 nan 0.000 0.407 21 S N 0.705 116.193 115.700 -0.353 0.000 2.568 21 S HA 0.322 4.792 4.470 -0.001 0.000 0.282 21 S C 0.334 174.743 174.600 -0.318 0.000 1.338 21 S CA 0.148 58.086 58.200 -0.437 0.000 1.045 21 S CB 1.285 63.892 63.200 -0.988 0.000 0.873 21 S HN 0.151 nan 8.310 nan 0.000 0.516 22 V N 1.857 121.808 119.914 0.062 0.000 2.577 22 V HA 0.702 4.821 4.120 -0.001 0.000 0.303 22 V C -0.248 176.141 176.094 0.493 0.000 1.042 22 V CA -0.845 61.594 62.300 0.233 0.000 0.872 22 V CB 1.603 33.455 31.823 0.049 0.000 0.998 22 V HN 0.937 nan 8.190 nan 0.000 0.423 23 A N 3.623 126.719 122.820 0.461 0.000 2.285 23 A HA 0.868 5.188 4.320 -0.001 0.000 0.310 23 A C 0.105 177.753 177.584 0.106 0.000 1.266 23 A CA -0.294 51.904 52.037 0.267 0.000 0.832 23 A CB 1.067 20.122 19.000 0.092 0.000 1.163 23 A HN 1.357 nan 8.150 nan 0.000 0.499 24 A N 3.973 126.850 122.820 0.095 0.000 2.341 24 A HA 0.623 4.943 4.320 -0.001 0.000 0.326 24 A C -0.235 177.306 177.584 -0.071 0.000 1.402 24 A CA -0.266 51.777 52.037 0.010 0.000 0.957 24 A CB -0.364 18.677 19.000 0.068 0.000 1.151 24 A HN 0.746 nan 8.150 nan 0.000 0.533 25 I N 2.735 123.203 120.570 -0.169 0.000 2.342 25 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 25 I C 0.353 176.317 176.117 -0.255 0.000 1.010 25 I CA -0.050 61.082 61.300 -0.280 0.000 1.308 25 I CB 0.982 38.669 38.000 -0.522 0.000 1.400 25 I HN 0.603 nan 8.210 nan 0.000 0.488 26 R N 4.037 124.411 120.500 -0.211 0.000 2.575 26 R HA 0.438 4.777 4.340 -0.001 0.000 0.293 26 R C -0.975 175.229 176.300 -0.161 0.000 0.983 26 R CA -0.624 55.371 56.100 -0.175 0.000 0.887 26 R CB 2.371 32.612 30.300 -0.097 0.000 1.184 26 R HN 0.573 nan 8.270 nan 0.000 0.445 27 S N 0.370 115.961 115.700 -0.182 0.000 2.541 27 S HA 0.142 4.612 4.470 -0.001 0.000 0.283 27 S C 0.945 175.543 174.600 -0.003 0.000 1.196 27 S CA -0.610 57.539 58.200 -0.085 0.000 1.062 27 S CB 1.145 64.287 63.200 -0.096 0.000 1.009 27 S HN 0.673 nan 8.310 nan 0.000 0.502 28 S N 2.678 118.398 115.700 0.034 0.000 2.631 28 S HA 0.586 5.056 4.470 -0.001 0.000 0.217 28 S C 0.329 174.977 174.600 0.080 0.000 0.958 28 S CA 0.005 58.230 58.200 0.041 0.000 0.920 28 S CB -0.268 62.946 63.200 0.023 0.000 0.776 28 S HN 1.074 nan 8.310 nan 0.000 0.517 29 A N 0.645 123.546 122.820 0.135 0.000 2.601 29 A HA 0.701 5.021 4.320 -0.001 0.000 0.291 29 A C -1.937 175.848 177.584 0.335 0.000 1.075 29 A CA -0.725 51.423 52.037 0.185 0.000 0.671 29 A CB 0.779 19.857 19.000 0.130 0.000 1.277 29 A HN 0.431 nan 8.150 nan 0.000 0.417 30 F N 2.136 122.165 119.950 0.133 0.000 2.646 30 F HA 0.425 4.952 4.527 -0.000 0.000 0.364 30 F C -0.760 175.087 175.800 0.078 0.000 1.137 30 F CA -1.235 56.860 58.000 0.159 0.000 1.085 30 F CB 1.260 40.359 39.000 0.164 0.000 1.331 30 F HN 0.472 nan 8.300 nan 0.000 0.472 31 N N 4.573 123.084 118.700 -0.314 0.000 2.508 31 N HA 0.036 4.776 4.740 -0.001 0.000 0.253 31 N C 1.065 176.241 175.510 -0.557 0.000 1.145 31 N CA 0.127 52.983 53.050 -0.324 0.000 0.973 31 N CB 1.209 39.567 38.487 -0.215 0.000 1.305 31 N HN 0.550 nan 8.380 nan 0.000 0.506 32 S N 1.581 116.984 115.700 -0.496 0.000 2.392 32 S HA -0.140 4.329 4.470 -0.001 0.000 0.232 32 S C 1.080 175.523 174.600 -0.261 0.000 1.041 32 S CA 1.355 59.316 58.200 -0.399 0.000 1.026 32 S CB 0.093 63.227 63.200 -0.110 0.000 0.845 32 S HN 0.437 nan 8.310 nan 0.000 0.465 33 K N 1.954 122.231 120.400 -0.205 0.000 3.129 33 K HA 0.372 4.692 4.320 -0.001 0.000 0.241 33 K C 0.368 176.858 176.600 -0.183 0.000 1.239 33 K CA -0.096 56.097 56.287 -0.155 0.000 1.239 33 K CB -0.041 32.397 32.500 -0.103 0.000 1.347 33 K HN 0.298 nan 8.250 nan 0.000 0.435 34 G N -1.075 107.574 108.800 -0.251 0.000 2.489 34 G HA2 0.616 4.576 3.960 -0.001 0.000 0.327 34 G HA3 0.616 4.576 3.960 -0.001 0.000 0.327 34 G C 0.028 174.773 174.900 -0.258 0.000 1.189 34 G CA -0.590 44.356 45.100 -0.257 0.000 0.962 34 G HN 0.220 nan 8.290 nan 0.000 0.486 35 G N -1.110 107.548 108.800 -0.235 0.000 2.641 35 G HA2 0.479 4.438 3.960 -0.001 0.000 0.239 35 G HA3 0.479 4.438 3.960 -0.001 0.000 0.239 35 G C 0.046 174.791 174.900 -0.259 0.000 1.402 35 G CA -0.293 44.672 45.100 -0.225 0.000 1.046 35 G HN 0.643 nan 8.290 nan 0.000 0.565 36 T N 0.989 115.412 114.554 -0.219 0.000 2.908 36 T HA 0.389 4.738 4.350 -0.001 0.000 0.301 36 T C -0.060 174.514 174.700 -0.211 0.000 1.019 36 T CA 0.669 62.641 62.100 -0.213 0.000 1.152 36 T CB 0.310 69.081 68.868 -0.162 0.000 0.966 36 T HN 0.385 nan 8.240 nan 0.000 0.540 37 T N 3.554 117.976 114.554 -0.221 0.000 2.824 37 T HA 0.552 4.901 4.350 -0.001 0.000 0.282 37 T C -0.407 174.188 174.700 -0.175 0.000 0.993 37 T CA -0.599 61.377 62.100 -0.207 0.000 0.967 37 T CB 1.349 70.063 68.868 -0.257 0.000 0.960 37 T HN 0.324 nan 8.240 nan 0.000 0.441 38 V N 3.565 123.351 119.914 -0.213 0.000 2.680 38 V HA 0.643 4.762 4.120 -0.001 0.000 0.309 38 V C -1.096 174.811 176.094 -0.311 0.000 1.052 38 V CA -0.884 61.293 62.300 -0.205 0.000 0.908 38 V CB 1.656 33.433 31.823 -0.077 0.000 1.001 38 V HN 0.850 nan 8.190 nan 0.000 0.431 39 F N 2.843 122.811 119.950 0.030 0.000 2.518 39 F HA 0.572 5.099 4.527 -0.000 0.000 0.323 39 F C 0.210 176.038 175.800 0.047 0.000 1.129 39 F CA -0.567 57.457 58.000 0.039 0.000 0.920 39 F CB 2.009 41.015 39.000 0.011 0.000 1.160 39 F HN 0.393 nan 8.300 nan 0.000 0.440 40 N N 2.905 121.734 118.700 0.215 0.000 2.284 40 N HA 0.419 5.159 4.740 -0.001 0.000 0.300 40 N C -1.529 174.015 175.510 0.056 0.000 1.047 40 N CA -0.555 52.629 53.050 0.222 0.000 0.821 40 N CB 1.946 40.576 38.487 0.239 0.000 1.337 40 N HN 0.297 nan 8.380 nan 0.000 0.482 41 F N 1.836 121.781 119.950 -0.008 0.000 2.388 41 F HA 0.465 4.992 4.527 -0.001 0.000 0.358 41 F C 0.199 176.013 175.800 0.024 0.000 1.122 41 F CA -0.594 57.362 58.000 -0.073 0.000 1.056 41 F CB 0.781 39.657 39.000 -0.207 0.000 1.155 41 F HN 0.099 nan 8.300 nan 0.000 0.461 42 L N 2.938 124.229 121.223 0.115 0.000 2.334 42 L HA 0.612 4.952 4.340 -0.001 0.000 0.273 42 L C 0.329 177.273 176.870 0.125 0.000 1.013 42 L CA -0.951 53.959 54.840 0.116 0.000 0.816 42 L CB 1.805 43.900 42.059 0.061 0.000 1.278 42 L HN 0.576 nan 8.230 nan 0.000 0.431 43 S N 0.975 116.751 115.700 0.127 0.000 2.655 43 S HA 0.437 4.907 4.470 -0.001 0.000 0.265 43 S C 1.137 175.786 174.600 0.082 0.000 1.240 43 S CA -0.072 58.200 58.200 0.121 0.000 0.986 43 S CB 1.481 64.752 63.200 0.118 0.000 0.985 43 S HN 0.713 nan 8.310 nan 0.000 0.562 44 A N 0.655 123.520 122.820 0.074 0.000 1.933 44 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 44 A C 1.993 179.603 177.584 0.043 0.000 1.175 44 A CA 1.482 53.552 52.037 0.054 0.000 0.628 44 A CB -1.637 17.394 19.000 0.052 0.000 0.814 44 A HN 1.192 nan 8.150 nan 0.000 0.444 45 G N -1.283 107.544 108.800 0.045 0.000 3.124 45 G HA2 0.290 4.250 3.960 -0.001 0.000 0.212 45 G HA3 0.290 4.250 3.960 -0.001 0.000 0.212 45 G C 0.254 175.171 174.900 0.028 0.000 1.181 45 G CA 0.489 45.609 45.100 0.033 0.000 0.803 45 G HN 0.625 nan 8.290 nan 0.000 0.529 46 E N -0.629 119.592 120.200 0.036 0.000 2.791 46 E HA -0.162 4.187 4.350 -0.001 0.000 0.271 46 E C -0.396 176.221 176.600 0.029 0.000 1.044 46 E CA 0.080 56.498 56.400 0.031 0.000 0.814 46 E CB -1.410 28.299 29.700 0.014 0.000 1.400 46 E HN 0.422 nan 8.360 nan 0.000 0.423 47 N N 0.573 119.302 118.700 0.047 0.000 2.530 47 N HA 0.220 4.959 4.740 -0.001 0.000 0.273 47 N C 0.242 175.803 175.510 0.085 0.000 1.173 47 N CA 0.029 53.107 53.050 0.047 0.000 0.967 47 N CB 0.593 39.121 38.487 0.069 0.000 1.109 47 N HN 0.137 nan 8.380 nan 0.000 0.453 48 I N 3.833 124.449 120.570 0.075 0.000 2.241 48 I HA 0.030 4.199 4.170 -0.001 0.000 0.294 48 I C 1.615 177.870 176.117 0.229 0.000 1.145 48 I CA -0.176 61.218 61.300 0.155 0.000 1.261 48 I CB 0.203 38.290 38.000 0.146 0.000 1.475 48 I HN 0.364 nan 8.210 nan 0.000 0.533 49 L N 5.024 126.398 121.223 0.252 0.000 2.017 49 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 49 L C 0.612 177.669 176.870 0.312 0.000 1.073 49 L CA 1.360 56.391 54.840 0.319 0.000 0.745 49 L CB -0.301 41.982 42.059 0.373 0.000 0.894 49 L HN 0.440 nan 8.230 nan 0.000 0.432 50 L N -0.797 120.531 121.223 0.176 0.000 2.406 50 L HA 0.424 4.764 4.340 -0.001 0.000 0.272 50 L C -0.959 176.007 176.870 0.161 0.000 0.980 50 L CA -0.399 54.428 54.840 -0.023 0.000 0.831 50 L CB 1.431 43.157 42.059 -0.555 0.000 1.253 50 L HN 0.009 nan 8.230 nan 0.000 0.406 51 H N 4.995 124.090 119.070 0.041 0.000 2.505 51 H HA 0.687 5.242 4.556 -0.001 0.000 0.338 51 H C -1.330 173.962 175.328 -0.060 0.000 1.057 51 H CA -0.500 55.597 56.048 0.083 0.000 1.202 51 H CB 1.200 31.060 29.762 0.163 0.000 1.466 51 H HN 0.593 nan 8.280 nan 0.000 0.499 52 I N 4.592 124.886 120.570 -0.460 0.000 2.437 52 I HA 0.157 4.327 4.170 -0.001 0.000 0.279 52 I C -0.251 175.535 176.117 -0.552 0.000 1.028 52 I CA -0.507 60.506 61.300 -0.479 0.000 1.142 52 I CB 1.430 39.375 38.000 -0.093 0.000 1.266 52 I HN 0.480 nan 8.210 nan 0.000 0.461 53 S N 7.585 122.900 115.700 -0.642 0.000 2.404 53 S HA 0.532 5.002 4.470 -0.001 0.000 0.309 53 S C -0.212 174.244 174.600 -0.241 0.000 1.076 53 S CA -0.503 57.446 58.200 -0.419 0.000 1.095 53 S CB 0.058 63.071 63.200 -0.312 0.000 0.972 53 S HN 0.439 nan 8.310 nan 0.000 0.484 54 I N 6.338 126.826 120.570 -0.136 0.000 2.281 54 I HA 0.322 4.492 4.170 -0.001 0.000 0.293 54 I C 0.373 176.381 176.117 -0.180 0.000 1.085 54 I CA -0.226 61.044 61.300 -0.050 0.000 1.257 54 I CB 0.431 38.494 38.000 0.105 0.000 1.430 54 I HN 0.406 nan 8.210 nan 0.000 0.489 55 R N 7.167 127.537 120.500 -0.218 0.000 2.278 55 R HA 0.291 4.631 4.340 -0.001 0.000 0.322 55 R C -2.101 173.898 176.300 -0.502 0.000 1.058 55 R CA -1.537 54.388 56.100 -0.292 0.000 0.991 55 R CB 0.974 31.161 30.300 -0.188 0.000 1.140 55 R HN 0.304 nan 8.270 nan 0.000 0.518 56 P HA -0.145 nan 4.420 nan 0.000 0.213 56 P C 1.394 178.434 177.300 -0.435 0.000 1.170 56 P CA 1.137 63.645 63.100 -0.987 0.000 0.893 56 P CB 0.170 31.462 31.700 -0.680 0.000 0.784 57 G N -0.726 107.905 108.800 -0.282 0.000 2.615 57 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.213 57 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.213 57 G C 1.210 176.039 174.900 -0.118 0.000 1.135 57 G CA 0.447 45.452 45.100 -0.159 0.000 0.772 57 G HN 0.351 nan 8.290 nan 0.000 0.542 58 E N -0.505 119.613 120.200 -0.138 0.000 2.641 58 E HA 0.046 4.396 4.350 -0.001 0.000 0.224 58 E C 0.711 177.287 176.600 -0.040 0.000 0.951 58 E CA -0.327 56.027 56.400 -0.077 0.000 1.102 58 E CB 0.074 29.726 29.700 -0.080 0.000 1.091 58 E HN 0.189 nan 8.360 nan 0.000 0.507 59 N N 0.703 119.373 118.700 -0.049 0.000 2.707 59 N HA -0.190 4.550 4.740 -0.001 0.000 0.253 59 N C -1.317 174.270 175.510 0.128 0.000 0.998 59 N CA 1.139 54.248 53.050 0.097 0.000 0.751 59 N CB -1.048 37.513 38.487 0.123 0.000 0.920 59 N HN 0.150 nan 8.380 nan 0.000 0.539 60 V N -2.309 117.649 119.914 0.074 0.000 3.048 60 V HA 0.672 4.792 4.120 -0.001 0.000 0.303 60 V C -0.113 176.006 176.094 0.042 0.000 1.214 60 V CA -1.121 61.227 62.300 0.079 0.000 0.984 60 V CB 2.025 33.871 31.823 0.038 0.000 1.054 60 V HN 0.057 nan 8.190 nan 0.000 0.430 61 I N 3.000 123.598 120.570 0.047 0.000 2.389 61 I HA 0.627 4.797 4.170 -0.001 0.000 0.288 61 I C -0.665 175.370 176.117 -0.135 0.000 0.999 61 I CA -0.990 60.269 61.300 -0.068 0.000 1.129 61 I CB 2.070 40.023 38.000 -0.078 0.000 1.288 61 I HN 0.510 nan 8.210 nan 0.000 0.444 62 V N 6.710 126.471 119.914 -0.256 0.000 2.435 62 V HA 0.445 4.565 4.120 -0.001 0.000 0.290 62 V C -0.537 175.342 176.094 -0.358 0.000 1.030 62 V CA -0.531 61.667 62.300 -0.169 0.000 0.881 62 V CB 1.520 33.283 31.823 -0.100 0.000 0.983 62 V HN 0.358 nan 8.190 nan 0.000 0.445 63 F N 3.546 123.528 119.950 0.053 0.000 2.469 63 F HA 0.690 5.217 4.527 -0.000 0.000 0.332 63 F C 0.414 176.279 175.800 0.108 0.000 1.103 63 F CA -0.325 57.663 58.000 -0.020 0.000 0.979 63 F CB 1.714 40.690 39.000 -0.041 0.000 1.137 63 F HN 0.473 nan 8.300 nan 0.000 0.463 64 N N -0.074 118.765 118.700 0.233 0.000 3.227 64 N HA 0.492 5.232 4.740 -0.001 0.000 0.241 64 N C -1.739 174.079 175.510 0.514 0.000 1.480 64 N CA -0.436 52.875 53.050 0.435 0.000 0.886 64 N CB 2.273 40.935 38.487 0.293 0.000 1.406 64 N HN 0.496 nan 8.380 nan 0.000 0.514 65 S N -0.048 116.025 115.700 0.622 0.000 2.661 65 S HA 0.760 5.230 4.470 -0.001 0.000 0.285 65 S C -1.144 173.678 174.600 0.369 0.000 1.138 65 S CA -0.651 57.853 58.200 0.506 0.000 0.855 65 S CB 2.651 66.129 63.200 0.462 0.000 1.136 65 S HN 0.564 nan 8.310 nan 0.000 0.484 66 R N 0.939 121.511 120.500 0.120 0.000 2.633 66 R HA 0.330 4.670 4.340 -0.001 0.000 0.255 66 R C -1.841 174.382 176.300 -0.127 0.000 1.106 66 R CA -0.488 55.515 56.100 -0.161 0.000 0.959 66 R CB 0.779 30.595 30.300 -0.806 0.000 1.259 66 R HN 0.633 nan 8.270 nan 0.000 0.453 67 L N 4.121 125.276 121.223 -0.113 0.000 2.464 67 L HA 0.144 4.484 4.340 -0.001 0.000 0.264 67 L C 1.873 178.671 176.870 -0.120 0.000 1.199 67 L CA 0.170 54.967 54.840 -0.071 0.000 0.818 67 L CB 0.769 42.800 42.059 -0.046 0.000 1.102 67 L HN 0.800 nan 8.230 nan 0.000 0.473 68 K N 1.992 122.349 120.400 -0.073 0.000 2.052 68 K HA -0.224 4.096 4.320 -0.001 0.000 0.215 68 K C 0.502 177.039 176.600 -0.106 0.000 1.053 68 K CA 2.395 58.636 56.287 -0.077 0.000 0.934 68 K CB -0.002 32.476 32.500 -0.038 0.000 0.717 68 K HN 0.645 nan 8.250 nan 0.000 0.450 69 N N -0.110 118.536 118.700 -0.089 0.000 2.538 69 N HA 0.211 4.950 4.740 -0.001 0.000 0.291 69 N C -0.642 174.806 175.510 -0.103 0.000 1.323 69 N CA -0.352 52.644 53.050 -0.090 0.000 0.934 69 N CB 1.693 40.146 38.487 -0.056 0.000 1.255 69 N HN 0.250 nan 8.380 nan 0.000 0.509 70 G N -0.663 108.046 108.800 -0.152 0.000 2.788 70 G HA2 0.784 4.743 3.960 -0.001 0.000 0.293 70 G HA3 0.784 4.743 3.960 -0.001 0.000 0.293 70 G C -0.998 173.766 174.900 -0.227 0.000 1.305 70 G CA -0.689 44.324 45.100 -0.145 0.000 1.005 70 G HN 0.231 nan 8.290 nan 0.000 0.496 71 A N -0.954 121.772 122.820 -0.157 0.000 2.282 71 A HA 0.650 4.969 4.320 -0.001 0.000 0.319 71 A C -0.747 176.759 177.584 -0.130 0.000 1.121 71 A CA -0.682 51.262 52.037 -0.154 0.000 0.836 71 A CB 0.406 19.391 19.000 -0.024 0.000 1.146 71 A HN 0.608 nan 8.150 nan 0.000 0.494 72 W N 0.821 122.127 121.300 0.011 0.000 2.210 72 W HA 0.406 5.066 4.660 -0.001 0.000 0.330 72 W C 1.092 177.643 176.519 0.054 0.000 1.334 72 W CA 0.740 58.099 57.345 0.023 0.000 1.227 72 W CB 0.691 30.155 29.460 0.006 0.000 1.178 72 W HN 0.938 nan 8.180 nan 0.000 0.560 73 G N 3.185 112.210 108.800 0.374 0.000 2.509 73 G HA2 0.430 4.389 3.960 -0.001 0.000 0.269 73 G HA3 0.430 4.389 3.960 -0.001 0.000 0.269 73 G C -2.341 172.703 174.900 0.241 0.000 1.416 73 G CA -1.167 44.085 45.100 0.252 0.000 1.052 73 G HN 0.277 nan 8.290 nan 0.000 0.542 74 P HA 0.126 nan 4.420 nan 0.000 0.268 74 P C -0.486 176.934 177.300 0.200 0.000 1.205 74 P CA 0.264 63.461 63.100 0.162 0.000 0.771 74 P CB 1.042 32.816 31.700 0.124 0.000 0.858 75 E N 1.857 122.157 120.200 0.168 0.000 2.343 75 E HA 0.209 4.559 4.350 -0.001 0.000 0.269 75 E C -0.182 176.547 176.600 0.215 0.000 1.047 75 E CA -0.351 56.159 56.400 0.183 0.000 0.874 75 E CB 0.839 30.604 29.700 0.108 0.000 1.033 75 E HN 0.447 nan 8.360 nan 0.000 0.409 76 E N 2.488 122.870 120.200 0.304 0.000 2.267 76 E HA 0.184 4.534 4.350 -0.001 0.000 0.248 76 E C -0.772 176.069 176.600 0.402 0.000 0.899 76 E CA -0.442 56.154 56.400 0.328 0.000 0.764 76 E CB 1.212 31.154 29.700 0.403 0.000 1.227 76 E HN 0.377 nan 8.360 nan 0.000 0.421 77 R N 2.816 123.482 120.500 0.278 0.000 2.832 77 R HA 0.794 5.134 4.340 -0.001 0.000 0.271 77 R C -0.118 176.332 176.300 0.249 0.000 0.996 77 R CA -0.848 55.411 56.100 0.265 0.000 0.977 77 R CB 1.408 31.793 30.300 0.142 0.000 1.168 77 R HN 0.415 nan 8.270 nan 0.000 0.482 78 I N -2.911 117.808 120.570 0.249 0.000 2.994 78 I HA 0.567 4.736 4.170 -0.001 0.000 0.306 78 I C -2.743 173.458 176.117 0.139 0.000 1.195 78 I CA -3.267 58.154 61.300 0.202 0.000 1.001 78 I CB 2.824 40.988 38.000 0.272 0.000 1.244 78 I HN 0.498 nan 8.210 nan 0.000 0.437 79 P HA -0.056 nan 4.420 nan 0.000 0.268 79 P C -0.553 176.796 177.300 0.082 0.000 1.205 79 P CA 0.319 63.473 63.100 0.089 0.000 0.771 79 P CB 0.787 32.522 31.700 0.059 0.000 0.858 80 Y N 3.983 124.277 120.300 -0.011 0.000 2.231 80 Y HA 0.162 4.712 4.550 -0.001 0.000 0.294 80 Y C 1.267 177.166 175.900 -0.001 0.000 1.120 80 Y CA 0.865 58.956 58.100 -0.015 0.000 1.141 80 Y CB -0.636 37.846 38.460 0.037 0.000 1.022 80 Y HN 0.474 nan 8.280 nan 0.000 0.523 81 A N 1.267 124.026 122.820 -0.101 0.000 2.547 81 A HA 0.051 4.370 4.320 -0.001 0.000 0.233 81 A C 0.622 178.086 177.584 -0.200 0.000 1.067 81 A CA 0.578 52.508 52.037 -0.179 0.000 0.763 81 A CB -0.475 18.520 19.000 -0.007 0.000 1.007 81 A HN 0.630 nan 8.150 nan 0.000 0.506 82 E N -0.310 119.781 120.200 -0.181 0.000 2.476 82 E HA -0.212 4.138 4.350 -0.001 0.000 0.251 82 E C 0.293 176.848 176.600 -0.076 0.000 1.130 82 E CA 0.913 57.224 56.400 -0.148 0.000 0.736 82 E CB -0.831 28.774 29.700 -0.158 0.000 1.298 82 E HN 0.623 nan 8.360 nan 0.000 0.400 83 K N -0.837 119.422 120.400 -0.234 0.000 2.380 83 K HA 0.216 4.536 4.320 -0.001 0.000 0.200 83 K C 0.499 176.763 176.600 -0.560 0.000 1.201 83 K CA 0.741 56.746 56.287 -0.470 0.000 0.916 83 K CB 0.469 32.331 32.500 -1.063 0.000 1.187 83 K HN 0.022 nan 8.250 nan 0.000 0.498 84 F N 1.356 121.224 119.950 -0.136 0.000 2.450 84 F HA 0.429 4.956 4.527 -0.001 0.000 0.332 84 F C 0.719 176.337 175.800 -0.302 0.000 1.093 84 F CA -0.991 56.865 58.000 -0.240 0.000 1.003 84 F CB 1.422 40.275 39.000 -0.244 0.000 1.151 84 F HN -0.308 nan 8.300 nan 0.000 0.474 85 R N 4.873 125.254 120.500 -0.199 0.000 2.275 85 R HA 0.391 4.730 4.340 -0.001 0.000 0.326 85 R C -2.937 173.253 176.300 -0.184 0.000 0.973 85 R CA -1.883 54.114 56.100 -0.171 0.000 0.854 85 R CB 1.280 31.385 30.300 -0.325 0.000 1.156 85 R HN 0.307 nan 8.270 nan 0.000 0.487 86 P HA 0.150 nan 4.420 nan 0.000 0.274 86 P C -2.192 175.123 177.300 0.025 0.000 1.246 86 P CA -0.995 62.073 63.100 -0.053 0.000 0.795 86 P CB 0.845 32.602 31.700 0.095 0.000 1.006 87 P HA 0.108 nan 4.420 nan 0.000 0.255 87 P C -0.276 177.091 177.300 0.111 0.000 1.248 87 P CA 0.468 63.642 63.100 0.124 0.000 0.807 87 P CB 0.184 31.944 31.700 0.102 0.000 1.150 88 N N 1.975 120.701 118.700 0.044 0.000 2.918 88 N HA 0.217 4.957 4.740 -0.001 0.000 0.270 88 N C -2.596 172.892 175.510 -0.038 0.000 1.536 88 N CA -1.542 51.517 53.050 0.014 0.000 0.877 88 N CB 1.052 39.536 38.487 -0.006 0.000 1.190 88 N HN 0.213 nan 8.380 nan 0.000 0.492 89 P HA 0.049 nan 4.420 nan 0.000 0.272 89 P C -0.420 176.780 177.300 -0.166 0.000 1.230 89 P CA 0.071 63.130 63.100 -0.069 0.000 0.788 89 P CB 1.261 32.954 31.700 -0.011 0.000 0.949 90 S N 0.394 116.057 115.700 -0.061 0.000 2.618 90 S HA 0.769 5.239 4.470 -0.001 0.000 0.277 90 S C -0.891 173.716 174.600 0.011 0.000 1.138 90 S CA -0.838 57.289 58.200 -0.123 0.000 0.844 90 S CB 1.156 64.287 63.200 -0.114 0.000 1.127 90 S HN 0.326 nan 8.310 nan 0.000 0.474 91 I N 1.239 121.738 120.570 -0.118 0.000 2.534 91 I HA 0.402 4.572 4.170 -0.001 0.000 0.288 91 I C -0.960 175.035 176.117 -0.204 0.000 1.077 91 I CA -0.425 60.804 61.300 -0.118 0.000 1.051 91 I CB 2.627 40.552 38.000 -0.125 0.000 1.234 91 I HN 0.667 nan 8.210 nan 0.000 0.425 92 T N 5.419 119.833 114.554 -0.234 0.000 2.786 92 T HA 0.512 4.862 4.350 -0.001 0.000 0.283 92 T C -0.400 174.192 174.700 -0.179 0.000 0.992 92 T CA -0.476 61.523 62.100 -0.168 0.000 0.954 92 T CB 1.804 70.588 68.868 -0.140 0.000 0.934 92 T HN 0.160 nan 8.240 nan 0.000 0.440 93 V N 5.368 125.227 119.914 -0.092 0.000 2.409 93 V HA 0.536 4.655 4.120 -0.001 0.000 0.291 93 V C -0.302 175.855 176.094 0.105 0.000 1.020 93 V CA -0.764 61.484 62.300 -0.087 0.000 0.848 93 V CB 1.352 33.007 31.823 -0.280 0.000 0.990 93 V HN 0.801 nan 8.190 nan 0.000 0.430 94 I N 3.599 124.190 120.570 0.036 0.000 2.406 94 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 94 I C -0.578 175.469 176.117 -0.116 0.000 0.999 94 I CA -0.506 60.745 61.300 -0.081 0.000 1.124 94 I CB 2.053 39.882 38.000 -0.285 0.000 1.289 94 I HN 0.506 nan 8.210 nan 0.000 0.441 95 D N 5.746 126.029 120.400 -0.195 0.000 2.339 95 D HA 0.113 4.753 4.640 -0.001 0.000 0.241 95 D C 0.307 176.375 176.300 -0.386 0.000 1.183 95 D CA 0.063 53.917 54.000 -0.244 0.000 0.859 95 D CB 0.602 41.204 40.800 -0.332 0.000 1.067 95 D HN 0.457 nan 8.370 nan 0.000 0.484 96 H N 3.012 121.995 119.070 -0.145 0.000 2.507 96 H HA 0.218 4.774 4.556 -0.001 0.000 0.294 96 H C 1.576 176.822 175.328 -0.136 0.000 1.064 96 H CA 0.455 56.443 56.048 -0.100 0.000 1.138 96 H CB 0.716 30.463 29.762 -0.024 0.000 1.515 96 H HN 0.750 nan 8.280 nan 0.000 0.547 97 G N 2.264 110.988 108.800 -0.127 0.000 5.155 97 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.239 97 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.239 97 G C 1.233 176.047 174.900 -0.143 0.000 1.409 97 G CA 0.609 45.635 45.100 -0.124 0.000 0.927 97 G HN 0.517 nan 8.290 nan 0.000 0.710 98 D N 1.981 122.327 120.400 -0.089 0.000 2.347 98 D HA 0.143 4.783 4.640 -0.001 0.000 0.213 98 D C 1.209 177.450 176.300 -0.098 0.000 0.985 98 D CA 1.378 55.327 54.000 -0.084 0.000 0.879 98 D CB -0.045 40.721 40.800 -0.056 0.000 0.919 98 D HN 1.069 nan 8.370 nan 0.000 0.526 99 R N -1.989 118.445 120.500 -0.111 0.000 2.712 99 R HA 0.519 4.859 4.340 -0.001 0.000 0.272 99 R C -1.603 174.642 176.300 -0.090 0.000 1.032 99 R CA -0.922 55.141 56.100 -0.062 0.000 0.874 99 R CB 0.242 30.590 30.300 0.080 0.000 1.256 99 R HN -0.147 nan 8.270 nan 0.000 0.468 100 F N 0.585 120.645 119.950 0.182 0.000 2.425 100 F HA 0.381 4.908 4.527 -0.000 0.000 0.331 100 F C 0.347 176.184 175.800 0.062 0.000 1.085 100 F CA -0.596 57.461 58.000 0.094 0.000 1.028 100 F CB 2.182 41.194 39.000 0.020 0.000 1.177 100 F HN 0.445 nan 8.300 nan 0.000 0.487 101 Q N 3.277 123.191 119.800 0.190 0.000 2.322 101 Q HA 0.606 4.946 4.340 -0.001 0.000 0.265 101 Q C -1.710 174.161 176.000 -0.213 0.000 0.985 101 Q CA -0.721 54.985 55.803 -0.162 0.000 0.849 101 Q CB 1.290 30.025 28.738 -0.006 0.000 1.274 101 Q HN 0.639 nan 8.270 nan 0.000 0.449 102 I N 3.646 123.999 120.570 -0.361 0.000 2.389 102 I HA 0.463 4.633 4.170 -0.001 0.000 0.288 102 I C -0.389 175.403 176.117 -0.542 0.000 0.999 102 I CA -0.490 60.572 61.300 -0.397 0.000 1.129 102 I CB 1.602 39.416 38.000 -0.310 0.000 1.288 102 I HN 0.441 nan 8.210 nan 0.000 0.444 103 R N 5.398 125.573 120.500 -0.541 0.000 2.494 103 R HA 0.615 4.955 4.340 -0.001 0.000 0.305 103 R C -0.897 175.049 176.300 -0.590 0.000 0.959 103 R CA -0.585 55.237 56.100 -0.463 0.000 0.864 103 R CB 1.777 31.927 30.300 -0.250 0.000 1.159 103 R HN 0.415 nan 8.270 nan 0.000 0.446 104 F N 0.317 120.188 119.950 -0.131 0.000 2.511 104 F HA 0.237 4.764 4.527 -0.000 0.000 0.340 104 F C 1.816 177.475 175.800 -0.235 0.000 1.094 104 F CA -0.532 57.346 58.000 -0.204 0.000 1.119 104 F CB 0.535 39.283 39.000 -0.421 0.000 1.775 104 F HN 0.373 nan 8.300 nan 0.000 0.536 105 D N -1.359 118.969 120.400 -0.121 0.000 2.249 105 D HA -0.006 4.634 4.640 -0.001 0.000 0.205 105 D C -0.349 175.637 176.300 -0.524 0.000 0.962 105 D CA 1.441 55.204 54.000 -0.394 0.000 0.860 105 D CB 0.175 40.614 40.800 -0.602 0.000 0.955 105 D HN 0.248 nan 8.370 nan 0.000 0.505 106 Y N -0.649 119.619 120.300 -0.053 0.000 2.698 106 Y HA 0.464 5.014 4.550 -0.001 0.000 0.332 106 Y C 1.142 177.025 175.900 -0.028 0.000 1.119 106 Y CA -0.892 57.176 58.100 -0.052 0.000 1.109 106 Y CB 1.249 39.660 38.460 -0.082 0.000 1.308 106 Y HN 0.006 nan 8.280 nan 0.000 0.499 107 G N 0.486 109.392 108.800 0.176 0.000 2.877 107 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.279 107 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.279 107 G C -0.165 174.781 174.900 0.077 0.000 1.431 107 G CA -0.456 44.703 45.100 0.097 0.000 0.883 107 G HN 1.025 nan 8.290 nan 0.000 0.547 108 T N -1.579 113.016 114.554 0.067 0.000 2.726 108 T HA 0.604 4.953 4.350 -0.001 0.000 0.294 108 T C 1.003 175.724 174.700 0.035 0.000 1.013 108 T CA 0.468 62.603 62.100 0.059 0.000 0.996 108 T CB 0.942 69.856 68.868 0.077 0.000 1.016 108 T HN 1.361 nan 8.240 nan 0.000 0.529 109 S N 0.172 115.872 115.700 -0.001 0.000 2.603 109 S HA 0.470 4.940 4.470 -0.001 0.000 0.268 109 S C -0.117 174.369 174.600 -0.190 0.000 1.317 109 S CA -0.629 57.469 58.200 -0.171 0.000 1.012 109 S CB 0.016 63.022 63.200 -0.322 0.000 0.926 109 S HN 0.535 nan 8.310 nan 0.000 0.539 110 I N 1.791 122.165 120.570 -0.327 0.000 2.412 110 I HA 0.369 4.538 4.170 -0.001 0.000 0.296 110 I C -0.975 174.861 176.117 -0.468 0.000 0.987 110 I CA -0.289 60.858 61.300 -0.255 0.000 1.180 110 I CB 0.807 38.658 38.000 -0.249 0.000 1.340 110 I HN 0.488 nan 8.210 nan 0.000 0.455 111 Y N 5.338 125.584 120.300 -0.089 0.000 2.364 111 Y HA 0.478 5.028 4.550 -0.001 0.000 0.340 111 Y C -0.901 175.002 175.900 0.006 0.000 0.975 111 Y CA -0.640 57.446 58.100 -0.024 0.000 1.089 111 Y CB 1.504 39.949 38.460 -0.025 0.000 1.192 111 Y HN 0.434 nan 8.280 nan 0.000 0.454 112 Y N 4.241 124.573 120.300 0.054 0.000 2.332 112 Y HA 0.412 4.962 4.550 -0.001 0.000 0.326 112 Y C -0.583 175.405 175.900 0.146 0.000 0.978 112 Y CA -1.186 56.953 58.100 0.065 0.000 1.205 112 Y CB 0.613 39.105 38.460 0.054 0.000 1.131 112 Y HN 0.616 nan 8.280 nan 0.000 0.462 113 N N 5.739 124.312 118.700 -0.211 0.000 2.458 113 N HA 0.024 4.764 4.740 -0.001 0.000 0.258 113 N C -0.642 174.765 175.510 -0.172 0.000 1.219 113 N CA 0.189 53.143 53.050 -0.160 0.000 0.902 113 N CB 0.837 39.224 38.487 -0.167 0.000 1.076 113 N HN 0.614 nan 8.380 nan 0.000 0.455 114 K N 2.245 122.626 120.400 -0.031 0.000 2.412 114 K HA 0.075 4.395 4.320 -0.001 0.000 0.281 114 K C 1.030 177.666 176.600 0.060 0.000 1.027 114 K CA 0.157 56.488 56.287 0.073 0.000 0.989 114 K CB 1.243 33.730 32.500 -0.023 0.000 0.935 114 K HN 0.421 nan 8.250 nan 0.000 0.475 115 R N 1.895 122.491 120.500 0.160 0.000 2.225 115 R HA 0.233 4.573 4.340 -0.001 0.000 0.194 115 R C 0.412 176.793 176.300 0.135 0.000 0.957 115 R CA 0.387 56.564 56.100 0.128 0.000 1.042 115 R CB 0.416 30.823 30.300 0.179 0.000 1.004 115 R HN 0.465 nan 8.270 nan 0.000 0.509 116 I N 2.535 123.213 120.570 0.180 0.000 2.410 116 I HA 0.186 4.356 4.170 -0.001 0.000 0.286 116 I C -0.335 175.866 176.117 0.140 0.000 1.009 116 I CA -0.790 60.600 61.300 0.150 0.000 1.111 116 I CB 1.840 39.942 38.000 0.171 0.000 1.262 116 I HN -0.221 nan 8.210 nan 0.000 0.443 117 K N 6.916 127.371 120.400 0.092 0.000 2.480 117 K HA 0.308 4.628 4.320 -0.001 0.000 0.241 117 K C -0.450 176.197 176.600 0.077 0.000 1.261 117 K CA 0.051 56.379 56.287 0.068 0.000 1.193 117 K CB -0.326 32.197 32.500 0.038 0.000 1.598 117 K HN 0.624 nan 8.250 nan 0.000 0.278 118 E N 0.720 120.989 120.200 0.115 0.000 2.367 118 E HA 0.296 4.646 4.350 -0.001 0.000 0.273 118 E C -0.702 175.997 176.600 0.164 0.000 0.903 118 E CA -1.024 55.447 56.400 0.119 0.000 0.764 118 E CB 1.384 31.156 29.700 0.119 0.000 1.252 118 E HN 0.112 nan 8.360 nan 0.000 0.446 119 N N 0.485 119.274 118.700 0.150 0.000 2.483 119 N HA 0.365 5.105 4.740 -0.001 0.000 0.269 119 N C -0.785 174.875 175.510 0.250 0.000 1.209 119 N CA -0.255 52.913 53.050 0.198 0.000 0.969 119 N CB 1.074 39.646 38.487 0.141 0.000 1.173 119 N HN 0.537 nan 8.380 nan 0.000 0.475 120 A N 0.014 123.049 122.820 0.358 0.000 2.301 120 A HA 0.594 4.913 4.320 -0.001 0.000 0.298 120 A C 0.650 178.368 177.584 0.223 0.000 1.185 120 A CA -0.295 51.940 52.037 0.329 0.000 0.830 120 A CB 0.395 19.683 19.000 0.480 0.000 1.112 120 A HN 0.719 nan 8.150 nan 0.000 0.508 121 A N 1.602 124.499 122.820 0.129 0.000 2.229 121 A HA 0.659 4.979 4.320 -0.001 0.000 0.211 121 A C 0.907 178.495 177.584 0.006 0.000 1.193 121 A CA 1.083 53.165 52.037 0.075 0.000 0.879 121 A CB -0.049 18.990 19.000 0.065 0.000 0.911 121 A HN 2.099 nan 8.150 nan 0.000 0.492 122 A N -0.765 122.034 122.820 -0.035 0.000 2.609 122 A HA 0.721 5.041 4.320 -0.001 0.000 0.291 122 A C -1.469 175.967 177.584 -0.246 0.000 1.096 122 A CA -0.418 51.542 52.037 -0.128 0.000 0.684 122 A CB 0.721 19.681 19.000 -0.067 0.000 1.282 122 A HN 0.228 nan 8.150 nan 0.000 0.412 123 I N 0.893 121.259 120.570 -0.340 0.000 2.447 123 I HA 0.601 4.771 4.170 -0.001 0.000 0.287 123 I C 0.349 176.342 176.117 -0.207 0.000 1.023 123 I CA -0.490 60.512 61.300 -0.496 0.000 1.083 123 I CB 1.927 39.468 38.000 -0.765 0.000 1.245 123 I HN 0.819 nan 8.210 nan 0.000 0.434 124 A N 5.670 128.432 122.820 -0.097 0.000 2.311 124 A HA 0.782 5.101 4.320 -0.001 0.000 0.334 124 A C -1.682 175.991 177.584 0.149 0.000 1.139 124 A CA -0.374 51.687 52.037 0.041 0.000 0.830 124 A CB 1.404 20.431 19.000 0.045 0.000 1.234 124 A HN 0.612 nan 8.150 nan 0.000 0.483 125 Y N 2.144 122.417 120.300 -0.044 0.000 2.354 125 Y HA 0.521 5.071 4.550 -0.000 0.000 0.330 125 Y C -1.395 174.392 175.900 -0.188 0.000 1.011 125 Y CA -2.002 55.972 58.100 -0.210 0.000 1.099 125 Y CB 1.490 39.897 38.460 -0.088 0.000 1.179 125 Y HN 0.700 nan 8.280 nan 0.000 0.442 126 N N 4.011 122.601 118.700 -0.182 0.000 2.235 126 N HA 0.870 5.609 4.740 -0.001 0.000 0.293 126 N C -1.774 173.563 175.510 -0.288 0.000 1.083 126 N CA -0.501 52.400 53.050 -0.247 0.000 0.801 126 N CB 2.234 40.666 38.487 -0.091 0.000 1.559 126 N HN 0.804 nan 8.380 nan 0.000 0.472 127 A N 0.568 123.214 122.820 -0.290 0.000 2.596 127 A HA 0.234 4.554 4.320 -0.001 0.000 0.305 127 A C 0.127 177.587 177.584 -0.207 0.000 1.032 127 A CA -0.513 51.379 52.037 -0.242 0.000 0.776 127 A CB 0.590 19.423 19.000 -0.278 0.000 1.253 127 A HN 0.631 nan 8.150 nan 0.000 0.402 128 E N 0.541 120.647 120.200 -0.156 0.000 2.046 128 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 128 E C 0.401 176.922 176.600 -0.133 0.000 0.982 128 E CA 1.403 57.727 56.400 -0.128 0.000 0.800 128 E CB 0.129 29.767 29.700 -0.103 0.000 0.756 128 E HN 0.544 nan 8.360 nan 0.000 0.449 129 N N 0.442 119.054 118.700 -0.146 0.000 2.790 129 N HA 0.030 4.769 4.740 -0.001 0.000 0.256 129 N C -1.414 173.989 175.510 -0.179 0.000 1.409 129 N CA -0.071 52.892 53.050 -0.144 0.000 0.799 129 N CB 1.046 39.455 38.487 -0.130 0.000 1.170 129 N HN -0.150 nan 8.380 nan 0.000 0.507 130 S N 1.589 117.180 115.700 -0.183 0.000 2.573 130 S HA -0.076 4.393 4.470 -0.001 0.000 0.297 130 S C 1.255 175.714 174.600 -0.235 0.000 1.280 130 S CA -0.260 57.825 58.200 -0.191 0.000 1.061 130 S CB 0.210 63.340 63.200 -0.118 0.000 0.812 130 S HN 0.583 nan 8.310 nan 0.000 0.500 131 L N 6.240 127.214 121.223 -0.415 0.000 2.395 131 L HA 0.402 4.742 4.340 -0.001 0.000 0.218 131 L C -0.182 176.330 176.870 -0.597 0.000 1.130 131 L CA 1.285 55.729 54.840 -0.659 0.000 0.826 131 L CB -0.421 41.062 42.059 -0.961 0.000 0.941 131 L HN 0.691 nan 8.230 nan 0.000 0.451 132 F N -1.807 118.165 119.950 0.036 0.000 2.661 132 F HA 0.447 4.974 4.527 -0.000 0.000 0.347 132 F C 1.004 176.884 175.800 0.133 0.000 1.086 132 F CA -0.923 57.139 58.000 0.105 0.000 1.016 132 F CB 0.776 39.864 39.000 0.146 0.000 1.368 132 F HN -0.221 nan 8.300 nan 0.000 0.505 133 S N -0.181 115.727 115.700 0.347 0.000 2.600 133 S HA 0.382 4.852 4.470 -0.001 0.000 0.265 133 S C -0.381 174.364 174.600 0.242 0.000 1.325 133 S CA -0.573 57.749 58.200 0.202 0.000 1.002 133 S CB 1.427 64.695 63.200 0.113 0.000 0.921 133 S HN 0.579 nan 8.310 nan 0.000 0.554 134 S N 2.248 118.020 115.700 0.120 0.000 2.707 134 S HA 0.587 5.056 4.470 -0.001 0.000 0.303 134 S C -2.424 172.076 174.600 -0.168 0.000 1.132 134 S CA -1.291 56.950 58.200 0.070 0.000 1.046 134 S CB 0.721 63.976 63.200 0.092 0.000 1.004 134 S HN 0.785 nan 8.310 nan 0.000 0.483 135 P HA 0.501 nan 4.420 nan 0.000 0.293 135 P C -0.655 176.572 177.300 -0.121 0.000 1.304 135 P CA -0.560 62.249 63.100 -0.485 0.000 0.767 135 P CB 0.543 31.591 31.700 -1.085 0.000 1.247 136 V N -4.362 115.525 119.914 -0.044 0.000 2.667 136 V HA 0.535 4.655 4.120 -0.001 0.000 0.308 136 V C 0.065 176.146 176.094 -0.022 0.000 1.048 136 V CA -0.603 61.665 62.300 -0.054 0.000 0.928 136 V CB 1.013 32.743 31.823 -0.154 0.000 1.004 136 V HN 0.472 nan 8.190 nan 0.000 0.444 137 T N 3.118 117.666 114.554 -0.011 0.000 2.832 137 T HA 0.568 4.918 4.350 -0.001 0.000 0.296 137 T C -0.283 174.383 174.700 -0.056 0.000 0.968 137 T CA -0.066 62.048 62.100 0.022 0.000 1.107 137 T CB 1.061 69.945 68.868 0.028 0.000 0.916 137 T HN 0.729 nan 8.240 nan 0.000 0.517 138 V N 4.512 124.399 119.914 -0.044 0.000 2.447 138 V HA 0.320 4.440 4.120 -0.001 0.000 0.292 138 V C -0.521 175.589 176.094 0.027 0.000 1.021 138 V CA -0.987 61.291 62.300 -0.037 0.000 0.850 138 V CB 1.808 33.595 31.823 -0.060 0.000 1.005 138 V HN 0.837 nan 8.190 nan 0.000 0.426 139 D N 3.788 124.196 120.400 0.012 0.000 2.329 139 D HA 0.422 5.062 4.640 -0.001 0.000 0.232 139 D C -0.594 175.726 176.300 0.034 0.000 1.088 139 D CA -0.058 53.929 54.000 -0.021 0.000 0.835 139 D CB 2.610 43.390 40.800 -0.033 0.000 1.078 139 D HN 0.282 nan 8.370 nan 0.000 0.495 140 V N 4.399 124.342 119.914 0.050 0.000 2.370 140 V HA 0.218 4.338 4.120 -0.001 0.000 0.283 140 V C 0.208 176.319 176.094 0.028 0.000 1.023 140 V CA -0.661 61.747 62.300 0.180 0.000 0.857 140 V CB 1.391 33.391 31.823 0.296 0.000 0.985 140 V HN 0.474 nan 8.190 nan 0.000 0.443 141 H N 3.084 122.247 119.070 0.154 0.000 2.529 141 H HA 0.354 4.909 4.556 -0.001 0.000 0.348 141 H C 0.959 176.318 175.328 0.050 0.000 1.152 141 H CA -0.203 55.894 56.048 0.081 0.000 1.202 141 H CB 2.391 32.179 29.762 0.044 0.000 1.562 141 H HN 0.720 nan 8.280 nan 0.000 0.515 142 G N 1.780 110.664 108.800 0.138 0.000 2.623 142 G HA2 0.154 4.114 3.960 -0.001 0.000 0.214 142 G HA3 0.154 4.114 3.960 -0.001 0.000 0.214 142 G C 0.401 175.310 174.900 0.015 0.000 1.138 142 G CA 0.244 45.375 45.100 0.051 0.000 0.794 142 G HN 0.531 nan 8.290 nan 0.000 0.535 143 L N -3.166 118.087 121.223 0.050 0.000 2.622 143 L HA 0.673 5.013 4.340 -0.001 0.000 0.258 143 L C -1.074 175.790 176.870 -0.009 0.000 0.996 143 L CA -1.477 53.364 54.840 0.001 0.000 0.858 143 L CB 1.400 43.459 42.059 0.001 0.000 1.449 143 L HN -0.139 nan 8.230 nan 0.000 0.411 144 L N 3.825 125.014 121.223 -0.058 0.000 2.540 144 L HA 0.352 4.692 4.340 -0.001 0.000 0.276 144 L C -1.921 174.896 176.870 -0.088 0.000 1.212 144 L CA -0.149 54.624 54.840 -0.111 0.000 0.893 144 L CB -0.156 41.857 42.059 -0.076 0.000 1.138 144 L HN 0.599 nan 8.230 nan 0.000 0.491 145 P HA 0.379 nan 4.420 nan 0.000 0.279 145 P C -2.716 174.560 177.300 -0.040 0.000 1.276 145 P CA -1.626 61.444 63.100 -0.050 0.000 0.801 145 P CB -0.242 31.440 31.700 -0.031 0.000 1.127 146 P HA 0.153 nan 4.420 nan 0.000 0.266 146 P C -0.571 176.718 177.300 -0.018 0.000 1.195 146 P CA 0.498 63.592 63.100 -0.010 0.000 0.768 146 P CB 0.211 31.912 31.700 0.001 0.000 0.838 147 L N 5.034 126.246 121.223 -0.020 0.000 2.309 147 L HA 0.469 4.808 4.340 -0.001 0.000 0.282 147 L C -1.525 175.337 176.870 -0.014 0.000 1.036 147 L CA -2.020 52.806 54.840 -0.022 0.000 0.806 147 L CB 0.834 42.878 42.059 -0.025 0.000 1.220 147 L HN 0.324 nan 8.230 nan 0.000 0.429 148 P HA 0.197 nan 4.420 nan 0.000 0.272 148 P C -2.091 175.204 177.300 -0.008 0.000 1.230 148 P CA -1.149 61.946 63.100 -0.008 0.000 0.788 148 P CB 0.232 31.927 31.700 -0.007 0.000 0.949 149 P HA -0.010 nan 4.420 nan 0.000 0.225 149 P C -0.485 176.812 177.300 -0.006 0.000 1.148 149 P CA 1.222 64.319 63.100 -0.005 0.000 0.779 149 P CB 0.298 31.996 31.700 -0.004 0.000 0.780 150 A N 0.000 122.816 122.820 -0.006 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 150 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 150 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486