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 2zx4_1_B DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.330 177.584 -0.423 0.000 1.274 1 A CA 0.000 51.723 52.037 -0.524 0.000 0.836 1 A CB 0.000 18.427 19.000 -0.955 0.000 0.831 2 I N 0.764 121.212 120.570 -0.205 0.000 2.619 2 I HA 0.608 4.779 4.170 0.001 0.000 0.292 2 I C -0.134 176.045 176.117 0.103 0.000 1.100 2 I CA -0.598 60.693 61.300 -0.014 0.000 1.043 2 I CB 2.365 40.365 38.000 -0.001 0.000 1.239 2 I HN 0.649 nan 8.210 nan 0.000 0.420 3 S N 6.811 122.623 115.700 0.187 0.000 2.532 3 S HA 0.708 5.178 4.470 0.001 0.000 0.299 3 S C -1.145 173.537 174.600 0.136 0.000 1.105 3 S CA -0.577 57.733 58.200 0.182 0.000 1.018 3 S CB 1.023 64.364 63.200 0.235 0.000 1.021 3 S HN 0.375 nan 8.310 nan 0.000 0.483 4 I N 4.262 124.897 120.570 0.108 0.000 2.418 4 I HA 0.403 4.574 4.170 0.001 0.000 0.287 4 I C -0.287 175.894 176.117 0.106 0.000 1.008 4 I CA -0.352 61.011 61.300 0.105 0.000 1.104 4 I CB 1.313 39.336 38.000 0.039 0.000 1.264 4 I HN 0.606 nan 8.210 nan 0.000 0.438 5 T N 4.528 119.170 114.554 0.147 0.000 2.848 5 T HA 0.370 4.721 4.350 0.001 0.000 0.285 5 T C -0.196 174.608 174.700 0.173 0.000 0.995 5 T CA -0.321 61.865 62.100 0.144 0.000 0.970 5 T CB 1.447 70.407 68.868 0.152 0.000 0.976 5 T HN 0.531 nan 8.240 nan 0.000 0.441 6 c N 2.688 121.378 118.600 0.151 0.000 2.536 6 c HA 0.310 4.881 4.570 0.001 0.000 0.396 6 c C 1.248 175.425 174.090 0.147 0.000 1.279 6 c CA -0.722 55.706 56.329 0.166 0.000 2.148 6 c CB -0.376 42.282 42.510 0.247 0.000 2.584 6 c HN 0.932 nan 8.230 nan 0.000 0.579 7 E N 0.789 120.978 120.200 -0.019 0.000 2.608 7 E HA 0.238 4.588 4.350 0.001 0.000 0.259 7 E C 1.276 177.991 176.600 0.191 0.000 0.951 7 E CA 1.239 57.665 56.400 0.043 0.000 0.945 7 E CB 0.047 29.590 29.700 -0.261 0.000 0.916 7 E HN 1.057 nan 8.360 nan 0.000 0.477 8 G N 2.650 111.555 108.800 0.176 0.000 2.195 8 G HA2 -0.288 3.673 3.960 0.001 0.000 0.246 8 G HA3 -0.288 3.673 3.960 0.001 0.000 0.246 8 G C 0.314 175.285 174.900 0.119 0.000 0.984 8 G CA 0.342 45.532 45.100 0.150 0.000 0.633 8 G HN 0.682 nan 8.290 nan 0.000 0.525 9 S N -0.379 115.397 115.700 0.127 0.000 2.748 9 S HA 0.685 5.155 4.470 0.001 0.000 0.299 9 S C -1.037 173.617 174.600 0.089 0.000 1.119 9 S CA -0.169 58.092 58.200 0.101 0.000 0.997 9 S CB 1.256 64.521 63.200 0.108 0.000 1.223 9 S HN 0.242 nan 8.310 nan 0.000 0.541 10 D N 0.733 121.177 120.400 0.074 0.000 2.575 10 D HA 0.566 5.207 4.640 0.001 0.000 0.236 10 D C -0.807 175.534 176.300 0.069 0.000 1.075 10 D CA -0.281 53.756 54.000 0.063 0.000 0.860 10 D CB 1.888 42.710 40.800 0.037 0.000 1.475 10 D HN 0.623 nan 8.370 nan 0.000 0.474 11 A N 1.230 124.091 122.820 0.068 0.000 2.327 11 A HA 0.533 4.853 4.320 0.001 0.000 0.283 11 A C -0.709 176.891 177.584 0.027 0.000 1.127 11 A CA -0.391 51.684 52.037 0.063 0.000 0.810 11 A CB 0.549 19.594 19.000 0.076 0.000 1.066 11 A HN 0.375 nan 8.150 nan 0.000 0.492 12 L N 3.506 124.744 121.223 0.024 0.000 2.442 12 L HA 0.483 4.824 4.340 0.001 0.000 0.261 12 L C -1.333 175.528 176.870 -0.015 0.000 1.000 12 L CA 0.000 54.842 54.840 0.004 0.000 0.882 12 L CB 0.789 42.862 42.059 0.023 0.000 1.207 12 L HN 0.587 nan 8.230 nan 0.000 0.443 13 L N 4.499 125.652 121.223 -0.117 0.000 2.264 13 L HA 0.571 4.911 4.340 0.001 0.000 0.289 13 L C -0.198 176.579 176.870 -0.156 0.000 1.044 13 L CA -0.389 54.274 54.840 -0.296 0.000 0.807 13 L CB 1.370 43.007 42.059 -0.704 0.000 1.192 13 L HN 0.613 nan 8.230 nan 0.000 0.425 14 Q N 2.375 122.177 119.800 0.004 0.000 2.394 14 Q HA 0.526 4.867 4.340 0.001 0.000 0.273 14 Q C -1.379 174.708 176.000 0.145 0.000 1.089 14 Q CA -0.589 55.249 55.803 0.059 0.000 0.812 14 Q CB 3.127 31.906 28.738 0.067 0.000 1.353 14 Q HN 0.626 nan 8.270 nan 0.000 0.438 15 c N 2.102 120.761 118.600 0.097 0.000 3.123 15 c HA 0.179 4.750 4.570 0.001 0.000 0.284 15 c C -0.676 173.452 174.090 0.064 0.000 1.076 15 c CA -1.011 55.383 56.329 0.109 0.000 1.416 15 c CB 0.024 42.605 42.510 0.119 0.000 1.841 15 c HN 0.804 nan 8.230 nan 0.000 0.501 16 D N 1.523 121.957 120.400 0.056 0.000 2.451 16 D HA 0.369 5.010 4.640 0.001 0.000 0.254 16 D C 1.316 177.635 176.300 0.033 0.000 1.204 16 D CA 2.128 56.151 54.000 0.038 0.000 0.896 16 D CB 0.460 41.280 40.800 0.033 0.000 1.136 16 D HN 0.999 nan 8.370 nan 0.000 0.499 17 G N 2.642 111.458 108.800 0.027 0.000 2.295 17 G HA2 0.105 4.066 3.960 0.001 0.000 0.287 17 G HA3 0.105 4.066 3.960 0.001 0.000 0.287 17 G C 0.200 175.115 174.900 0.025 0.000 1.055 17 G CA 0.484 45.598 45.100 0.023 0.000 0.922 17 G HN 1.004 nan 8.290 nan 0.000 0.503 18 A N -1.232 121.607 122.820 0.032 0.000 2.564 18 A HA 0.840 5.160 4.320 0.001 0.000 0.291 18 A C -0.388 177.224 177.584 0.045 0.000 1.102 18 A CA -0.594 51.466 52.037 0.038 0.000 0.660 18 A CB 1.042 20.069 19.000 0.045 0.000 1.283 18 A HN 0.438 nan 8.150 nan 0.000 0.430 19 K N 0.268 120.699 120.400 0.052 0.000 2.118 19 K HA 0.682 5.003 4.320 0.001 0.000 0.254 19 K C -0.988 175.667 176.600 0.091 0.000 0.961 19 K CA -0.411 55.911 56.287 0.058 0.000 0.876 19 K CB 1.816 34.347 32.500 0.052 0.000 1.077 19 K HN 0.536 nan 8.250 nan 0.000 0.440 20 I N 1.648 122.266 120.570 0.081 0.000 2.396 20 I HA 0.114 4.284 4.170 0.001 0.000 0.292 20 I C -0.243 175.962 176.117 0.148 0.000 0.999 20 I CA -0.393 60.972 61.300 0.110 0.000 1.310 20 I CB 0.753 38.746 38.000 -0.012 0.000 1.404 20 I HN 0.583 nan 8.210 nan 0.000 0.496 21 H N 6.536 125.669 119.070 0.105 0.000 2.658 21 H HA 0.457 5.013 4.556 0.001 0.000 0.337 21 H C -1.082 174.319 175.328 0.122 0.000 1.009 21 H CA -0.701 55.398 56.048 0.086 0.000 1.231 21 H CB 0.950 30.755 29.762 0.072 0.000 1.508 21 H HN 0.307 nan 8.280 nan 0.000 0.517 22 I N 5.875 126.252 120.570 -0.321 0.000 2.342 22 I HA 0.108 4.279 4.170 0.001 0.000 0.291 22 I C 0.886 176.836 176.117 -0.279 0.000 1.010 22 I CA -0.014 61.185 61.300 -0.169 0.000 1.308 22 I CB 1.362 39.290 38.000 -0.120 0.000 1.400 22 I HN 0.836 nan 8.210 nan 0.000 0.488 23 K N 6.031 126.411 120.400 -0.034 0.000 2.172 23 K HA 0.181 4.502 4.320 0.001 0.000 0.203 23 K C 0.206 176.812 176.600 0.010 0.000 1.040 23 K CA 0.406 56.707 56.287 0.023 0.000 0.974 23 K CB 0.417 32.988 32.500 0.118 0.000 0.857 23 K HN 0.590 nan 8.250 nan 0.000 0.464 24 R N -0.307 120.208 120.500 0.024 0.000 2.680 24 R HA 0.733 5.074 4.340 0.001 0.000 0.269 24 R C -1.891 174.416 176.300 0.012 0.000 1.026 24 R CA -1.070 55.036 56.100 0.011 0.000 0.889 24 R CB 1.959 32.266 30.300 0.012 0.000 1.241 24 R HN 0.023 nan 8.270 nan 0.000 0.463 25 A N 1.789 124.599 122.820 -0.017 0.000 2.480 25 A HA 0.466 4.787 4.320 0.001 0.000 0.289 25 A C -1.861 175.657 177.584 -0.111 0.000 1.044 25 A CA -0.759 51.251 52.037 -0.045 0.000 0.761 25 A CB 1.824 20.803 19.000 -0.034 0.000 1.289 25 A HN 0.774 nan 8.150 nan 0.000 0.401 26 N N 0.678 119.296 118.700 -0.137 0.000 2.354 26 N HA 0.541 5.282 4.740 0.001 0.000 0.287 26 N C -1.550 173.791 175.510 -0.282 0.000 1.016 26 N CA -0.259 52.674 53.050 -0.195 0.000 0.871 26 N CB 1.129 39.520 38.487 -0.161 0.000 1.299 26 N HN 0.600 nan 8.380 nan 0.000 0.482 27 Y N 3.596 123.585 120.300 -0.518 0.000 2.385 27 Y HA 0.678 5.228 4.550 0.001 0.000 0.341 27 Y C 0.441 176.093 175.900 -0.414 0.000 0.965 27 Y CA 0.200 57.962 58.100 -0.564 0.000 1.180 27 Y CB 0.203 38.163 38.460 -0.832 0.000 1.139 27 Y HN 0.682 nan 8.280 nan 0.000 0.502 28 G N 4.945 113.232 108.800 -0.856 0.000 2.593 28 G HA2 0.237 4.198 3.960 0.001 0.000 0.103 28 G HA3 0.237 4.198 3.960 0.001 0.000 0.103 28 G C -1.622 172.769 174.900 -0.849 0.000 1.103 28 G CA -0.994 43.657 45.100 -0.748 0.000 1.109 28 G HN 0.580 nan 8.290 nan 0.000 0.516 29 R N 0.260 120.435 120.500 -0.542 0.000 2.585 29 R HA 0.553 4.894 4.340 0.001 0.000 0.288 29 R C -0.024 176.208 176.300 -0.114 0.000 1.194 29 R CA -0.483 55.418 56.100 -0.331 0.000 1.006 29 R CB 1.048 31.284 30.300 -0.108 0.000 1.229 29 R HN 0.455 nan 8.270 nan 0.000 0.412 30 R N 2.072 122.581 120.500 0.015 0.000 2.397 30 R HA 0.107 4.448 4.340 0.001 0.000 0.241 30 R C -0.097 176.266 176.300 0.104 0.000 0.914 30 R CA 0.199 56.328 56.100 0.048 0.000 1.071 30 R CB 0.865 31.182 30.300 0.028 0.000 1.116 30 R HN 0.672 nan 8.270 nan 0.000 0.524 31 Q N -1.932 117.970 119.800 0.169 0.000 2.630 31 Q HA 0.131 4.472 4.340 0.001 0.000 0.295 31 Q C -0.296 175.797 176.000 0.155 0.000 0.944 31 Q CA -0.837 55.049 55.803 0.138 0.000 0.766 31 Q CB 0.851 29.651 28.738 0.104 0.000 1.471 31 Q HN -0.012 nan 8.270 nan 0.000 0.416 32 H N 0.548 119.646 119.070 0.047 0.000 2.384 32 H HA -0.015 4.542 4.556 0.001 0.000 0.300 32 H C 0.282 175.623 175.328 0.021 0.000 1.057 32 H CA 2.029 58.102 56.048 0.040 0.000 1.370 32 H CB 0.573 30.349 29.762 0.025 0.000 1.417 32 H HN 0.695 nan 8.280 nan 0.000 0.527 33 D N 0.966 121.415 120.400 0.082 0.000 2.103 33 D HA -0.049 4.592 4.640 0.001 0.000 0.199 33 D C 0.867 177.098 176.300 -0.115 0.000 0.978 33 D CA 0.273 54.276 54.000 0.004 0.000 0.829 33 D CB -0.283 40.551 40.800 0.057 0.000 0.981 33 D HN 0.049 nan 8.370 nan 0.000 0.464 34 V N 1.736 121.541 119.914 -0.181 0.000 2.584 34 V HA -0.128 3.993 4.120 0.001 0.000 0.303 34 V C 0.976 176.833 176.094 -0.395 0.000 1.035 34 V CA -0.118 61.948 62.300 -0.390 0.000 1.172 34 V CB 0.038 31.419 31.823 -0.736 0.000 0.896 34 V HN 0.451 nan 8.190 nan 0.000 0.486 35 c N 4.305 122.753 118.600 -0.253 0.000 4.028 35 c HA -0.154 4.417 4.570 0.001 0.000 0.300 35 c C 1.781 175.923 174.090 0.086 0.000 1.399 35 c CA 0.929 57.244 56.329 -0.024 0.000 2.051 35 c CB -2.584 39.955 42.510 0.048 0.000 1.318 35 c HN 1.170 nan 8.230 nan 0.000 0.696 36 S N -1.439 114.237 115.700 -0.041 0.000 2.512 36 S HA 0.196 4.666 4.470 0.001 0.000 0.216 36 S C 0.438 174.978 174.600 -0.100 0.000 1.006 36 S CA -0.061 58.081 58.200 -0.097 0.000 0.915 36 S CB 0.040 63.089 63.200 -0.252 0.000 0.824 36 S HN 0.829 nan 8.310 nan 0.000 0.497 37 I N 3.357 123.884 120.570 -0.072 0.000 2.769 37 I HA 0.309 4.479 4.170 0.001 0.000 0.285 37 I C 1.061 177.118 176.117 -0.100 0.000 1.173 37 I CA 1.354 62.613 61.300 -0.068 0.000 1.389 37 I CB -0.493 37.481 38.000 -0.042 0.000 1.404 37 I HN 0.581 nan 8.210 nan 0.000 0.544 38 G N 5.962 114.712 108.800 -0.084 0.000 2.212 38 G HA2 -0.222 3.739 3.960 0.001 0.000 0.255 38 G HA3 -0.222 3.739 3.960 0.001 0.000 0.255 38 G C -0.144 174.679 174.900 -0.129 0.000 1.062 38 G CA -0.445 44.601 45.100 -0.090 0.000 0.815 38 G HN 0.603 nan 8.290 nan 0.000 0.497 39 R N -0.223 120.200 120.500 -0.128 0.000 2.437 39 R HA 0.468 4.809 4.340 0.001 0.000 0.310 39 R C -2.571 173.688 176.300 -0.069 0.000 0.955 39 R CA -2.428 53.585 56.100 -0.145 0.000 0.851 39 R CB 0.978 31.165 30.300 -0.189 0.000 1.161 39 R HN 0.061 nan 8.270 nan 0.000 0.446 40 P HA -0.096 nan 4.420 nan 0.000 0.260 40 P C 0.730 178.033 177.300 0.006 0.000 1.172 40 P CA 0.205 63.297 63.100 -0.014 0.000 0.760 40 P CB 0.614 32.309 31.700 -0.008 0.000 0.773 41 D N 3.539 123.955 120.400 0.026 0.000 2.170 41 D HA -0.246 4.394 4.640 0.001 0.000 0.193 41 D C 1.337 177.674 176.300 0.061 0.000 1.004 41 D CA 1.859 55.896 54.000 0.062 0.000 0.860 41 D CB -0.185 40.657 40.800 0.070 0.000 0.931 41 D HN 0.440 nan 8.370 nan 0.000 0.448 42 N N 0.643 119.369 118.700 0.043 0.000 2.364 42 N HA -0.198 4.543 4.740 0.001 0.000 0.183 42 N C 1.243 176.780 175.510 0.045 0.000 1.022 42 N CA 0.923 53.998 53.050 0.042 0.000 0.883 42 N CB -0.945 37.560 38.487 0.031 0.000 0.965 42 N HN 0.382 nan 8.380 nan 0.000 0.438 43 Q N -0.300 119.527 119.800 0.045 0.000 2.373 43 Q HA 0.245 4.586 4.340 0.001 0.000 0.206 43 Q C 0.497 176.542 176.000 0.075 0.000 0.942 43 Q CA 0.251 56.093 55.803 0.064 0.000 0.953 43 Q CB 0.122 28.905 28.738 0.075 0.000 1.022 43 Q HN 0.469 nan 8.270 nan 0.000 0.502 44 L N -1.410 119.848 121.223 0.058 0.000 3.386 44 L HA 0.126 4.467 4.340 0.001 0.000 0.307 44 L C 1.657 178.586 176.870 0.099 0.000 1.235 44 L CA 0.167 55.037 54.840 0.051 0.000 1.056 44 L CB 0.507 42.532 42.059 -0.056 0.000 1.453 44 L HN 0.103 nan 8.230 nan 0.000 0.615 45 T N -4.661 109.944 114.554 0.085 0.000 3.067 45 T HA -0.032 4.319 4.350 0.001 0.000 0.257 45 T C 0.784 175.517 174.700 0.054 0.000 1.105 45 T CA 0.187 62.337 62.100 0.082 0.000 1.104 45 T CB -0.039 68.867 68.868 0.063 0.000 0.925 45 T HN 0.055 nan 8.240 nan 0.000 0.498 46 D N 3.020 123.441 120.400 0.036 0.000 2.435 46 D HA 0.116 4.757 4.640 0.001 0.000 0.230 46 D C 1.277 177.585 176.300 0.013 0.000 1.215 46 D CA 0.108 54.116 54.000 0.013 0.000 0.947 46 D CB 1.003 41.799 40.800 -0.007 0.000 1.048 46 D HN 0.431 nan 8.370 nan 0.000 0.512 47 T N 0.609 115.179 114.554 0.025 0.000 3.129 47 T HA 0.008 4.359 4.350 0.001 0.000 0.251 47 T C 0.899 175.600 174.700 0.003 0.000 1.117 47 T CA -0.229 61.891 62.100 0.032 0.000 1.034 47 T CB -0.102 68.799 68.868 0.054 0.000 0.968 47 T HN 0.135 nan 8.240 nan 0.000 0.526 48 N N 0.516 119.208 118.700 -0.014 0.000 2.467 48 N HA 0.184 4.925 4.740 0.001 0.000 0.278 48 N C -0.935 174.544 175.510 -0.052 0.000 1.306 48 N CA -0.623 52.411 53.050 -0.027 0.000 0.905 48 N CB -0.094 38.383 38.487 -0.016 0.000 1.236 48 N HN 0.417 nan 8.380 nan 0.000 0.509 49 c N 1.743 120.293 118.600 -0.083 0.000 2.289 49 c HA 0.515 5.085 4.570 0.001 0.000 0.340 49 c C -0.281 173.717 174.090 -0.152 0.000 1.152 49 c CA -0.690 55.567 56.329 -0.119 0.000 1.650 49 c CB -1.994 40.422 42.510 -0.158 0.000 2.203 49 c HN 0.355 nan 8.230 nan 0.000 0.511 50 L N 5.305 126.462 121.223 -0.110 0.000 2.322 50 L HA 0.412 4.753 4.340 0.001 0.000 0.281 50 L C 0.440 177.257 176.870 -0.088 0.000 1.014 50 L CA 0.022 54.799 54.840 -0.106 0.000 0.815 50 L CB 1.834 43.852 42.059 -0.070 0.000 1.247 50 L HN 0.567 nan 8.230 nan 0.000 0.421 51 S N 1.707 117.349 115.700 -0.095 0.000 2.399 51 S HA 0.110 4.581 4.470 0.001 0.000 0.301 51 S C 1.009 175.589 174.600 -0.033 0.000 1.093 51 S CA -0.709 57.464 58.200 -0.045 0.000 1.077 51 S CB 0.728 63.907 63.200 -0.034 0.000 0.980 51 S HN 0.721 nan 8.310 nan 0.000 0.494 52 Q N 3.522 123.313 119.800 -0.015 0.000 2.217 52 Q HA -0.136 4.204 4.340 0.001 0.000 0.209 52 Q C 0.927 176.924 176.000 -0.004 0.000 0.988 52 Q CA 1.971 57.768 55.803 -0.010 0.000 0.878 52 Q CB -0.358 28.378 28.738 -0.004 0.000 0.909 52 Q HN 0.658 nan 8.270 nan 0.000 0.424 53 S N -1.065 114.641 115.700 0.010 0.000 3.021 53 S HA 0.259 4.730 4.470 0.001 0.000 0.252 53 S C 0.913 175.543 174.600 0.051 0.000 0.996 53 S CA -0.145 58.068 58.200 0.021 0.000 1.084 53 S CB 0.665 63.877 63.200 0.020 0.000 1.021 53 S HN 0.376 nan 8.310 nan 0.000 0.566 54 S N 0.933 116.651 115.700 0.029 0.000 2.461 54 S HA -0.072 4.398 4.470 0.001 0.000 0.228 54 S C 1.639 176.264 174.600 0.042 0.000 1.005 54 S CA 1.180 59.407 58.200 0.045 0.000 0.942 54 S CB -1.005 62.023 63.200 -0.287 0.000 0.776 54 S HN 0.483 nan 8.310 nan 0.000 0.514 55 T N 3.224 117.778 114.554 -0.001 0.000 2.674 55 T HA -0.110 4.241 4.350 0.001 0.000 0.265 55 T C 2.362 177.067 174.700 0.007 0.000 1.039 55 T CA 1.917 64.015 62.100 -0.003 0.000 1.150 55 T CB -0.674 68.185 68.868 -0.016 0.000 0.864 55 T HN 0.762 nan 8.240 nan 0.000 0.427 56 S N 1.291 116.997 115.700 0.010 0.000 2.428 56 S HA -0.041 4.430 4.470 0.001 0.000 0.230 56 S C 1.939 176.547 174.600 0.014 0.000 1.014 56 S CA 1.085 59.287 58.200 0.003 0.000 0.957 56 S CB -0.239 62.961 63.200 -0.000 0.000 0.784 56 S HN 0.281 nan 8.310 nan 0.000 0.499 57 K N 1.624 122.054 120.400 0.051 0.000 2.025 57 K HA 0.146 4.467 4.320 0.001 0.000 0.207 57 K C 2.080 178.717 176.600 0.061 0.000 1.049 57 K CA 1.519 57.841 56.287 0.059 0.000 0.933 57 K CB -0.528 32.056 32.500 0.140 0.000 0.714 57 K HN 0.274 nan 8.250 nan 0.000 0.438 58 M N 0.128 119.800 119.600 0.120 0.000 2.374 58 M HA 0.031 4.511 4.480 0.001 0.000 0.264 58 M C 2.052 178.354 176.300 0.002 0.000 1.067 58 M CA 1.321 56.670 55.300 0.081 0.000 1.103 58 M CB -0.852 31.806 32.600 0.097 0.000 1.402 58 M HN 0.307 nan 8.290 nan 0.000 0.444 59 A N 0.020 122.832 122.820 -0.012 0.000 1.898 59 A HA -0.152 4.169 4.320 0.001 0.000 0.214 59 A C 2.110 179.675 177.584 -0.032 0.000 1.183 59 A CA 1.533 53.546 52.037 -0.041 0.000 0.622 59 A CB -0.620 18.351 19.000 -0.049 0.000 0.824 59 A HN 0.542 nan 8.150 nan 0.000 0.444 60 E N 0.008 120.193 120.200 -0.025 0.000 2.070 60 E HA -0.262 4.089 4.350 0.001 0.000 0.197 60 E C 2.200 178.779 176.600 -0.035 0.000 1.004 60 E CA 1.536 57.919 56.400 -0.029 0.000 0.805 60 E CB -0.126 29.554 29.700 -0.034 0.000 0.744 60 E HN 0.604 nan 8.360 nan 0.000 0.451 61 R N -0.870 119.605 120.500 -0.040 0.000 2.093 61 R HA 0.026 4.367 4.340 0.001 0.000 0.224 61 R C 2.360 178.633 176.300 -0.046 0.000 1.101 61 R CA 1.335 57.407 56.100 -0.048 0.000 0.979 61 R CB 0.061 30.324 30.300 -0.062 0.000 0.877 61 R HN 0.300 nan 8.270 nan 0.000 0.441 62 c N -0.789 117.781 118.600 -0.049 0.000 2.820 62 c HA 0.280 4.850 4.570 0.001 0.000 0.323 62 c C 1.376 175.436 174.090 -0.050 0.000 1.279 62 c CA -0.806 55.484 56.329 -0.065 0.000 1.790 62 c CB -0.283 42.166 42.510 -0.101 0.000 2.328 62 c HN 0.495 nan 8.230 nan 0.000 0.579 63 G N 0.217 108.992 108.800 -0.040 0.000 2.187 63 G HA2 0.334 4.295 3.960 0.001 0.000 0.239 63 G HA3 0.334 4.295 3.960 0.001 0.000 0.239 63 G C 1.209 176.109 174.900 -0.000 0.000 1.200 63 G CA 0.831 45.918 45.100 -0.022 0.000 0.888 63 G HN 1.210 nan 8.290 nan 0.000 0.482 64 G N 1.566 110.381 108.800 0.026 0.000 2.270 64 G HA2 -0.328 3.633 3.960 0.001 0.000 0.268 64 G HA3 -0.328 3.633 3.960 0.001 0.000 0.268 64 G C 0.735 175.646 174.900 0.018 0.000 0.982 64 G CA 1.152 46.270 45.100 0.031 0.000 0.628 64 G HN 0.858 nan 8.290 nan 0.000 0.544 65 K N 0.412 120.814 120.400 0.003 0.000 2.126 65 K HA 0.498 4.819 4.320 0.001 0.000 0.257 65 K C 1.446 178.046 176.600 0.000 0.000 1.007 65 K CA 0.283 56.568 56.287 -0.004 0.000 0.928 65 K CB 1.335 33.824 32.500 -0.019 0.000 1.013 65 K HN 0.121 nan 8.250 nan 0.000 0.473 66 S N 0.694 116.396 115.700 0.002 0.000 2.425 66 S HA -0.085 4.386 4.470 0.001 0.000 0.225 66 S C 0.269 174.868 174.600 -0.002 0.000 1.024 66 S CA 0.763 58.969 58.200 0.010 0.000 0.951 66 S CB 0.222 63.430 63.200 0.013 0.000 0.796 66 S HN 0.620 nan 8.310 nan 0.000 0.498 67 E N -0.961 119.228 120.200 -0.018 0.000 2.366 67 E HA 0.519 4.870 4.350 0.001 0.000 0.278 67 E C -2.058 174.514 176.600 -0.046 0.000 0.923 67 E CA -0.858 55.524 56.400 -0.031 0.000 0.761 67 E CB 2.052 31.744 29.700 -0.013 0.000 1.231 67 E HN 0.248 nan 8.360 nan 0.000 0.443 68 c N 4.236 122.797 118.600 -0.065 0.000 2.985 68 c HA 0.678 5.249 4.570 0.001 0.000 0.314 68 c C -1.625 172.432 174.090 -0.055 0.000 1.215 68 c CA -0.416 55.874 56.329 -0.066 0.000 1.414 68 c CB 0.673 43.126 42.510 -0.096 0.000 1.842 68 c HN 0.729 nan 8.230 nan 0.000 0.477 69 I N 4.850 125.396 120.570 -0.041 0.000 2.478 69 I HA 0.596 4.767 4.170 0.001 0.000 0.287 69 I C -0.941 175.158 176.117 -0.030 0.000 1.042 69 I CA -0.462 60.822 61.300 -0.026 0.000 1.067 69 I CB 1.935 39.924 38.000 -0.018 0.000 1.233 69 I HN 0.358 nan 8.210 nan 0.000 0.431 70 V N 6.869 126.774 119.914 -0.016 0.000 2.567 70 V HA 0.357 4.478 4.120 0.001 0.000 0.298 70 V C -2.537 173.557 176.094 -0.000 0.000 1.047 70 V CA -1.774 60.507 62.300 -0.032 0.000 0.880 70 V CB 1.876 33.690 31.823 -0.015 0.000 1.009 70 V HN 0.506 nan 8.190 nan 0.000 0.429 71 P HA 0.263 nan 4.420 nan 0.000 0.271 71 P C -0.314 177.006 177.300 0.033 0.000 1.216 71 P CA 0.011 63.111 63.100 -0.000 0.000 0.771 71 P CB 0.751 32.438 31.700 -0.023 0.000 0.864 72 A N 2.790 125.690 122.820 0.133 0.000 2.807 72 A HA 0.521 4.841 4.320 0.001 0.000 0.307 72 A C 0.241 177.917 177.584 0.152 0.000 1.532 72 A CA 0.142 52.315 52.037 0.227 0.000 1.215 72 A CB -0.927 18.256 19.000 0.305 0.000 1.127 72 A HN 0.543 nan 8.150 nan 0.000 0.543 73 S N 0.979 116.620 115.700 -0.098 0.000 2.596 73 S HA 0.381 4.852 4.470 0.001 0.000 0.270 73 S C 0.271 174.797 174.600 -0.124 0.000 1.155 73 S CA -0.830 57.370 58.200 0.001 0.000 0.827 73 S CB 0.751 63.986 63.200 0.057 0.000 1.130 73 S HN 0.304 nan 8.310 nan 0.000 0.467 74 N N 0.485 119.254 118.700 0.114 0.000 2.289 74 N HA 0.001 4.742 4.740 0.001 0.000 0.184 74 N C 1.080 176.617 175.510 0.046 0.000 1.016 74 N CA 1.199 54.326 53.050 0.129 0.000 0.872 74 N CB -0.733 37.857 38.487 0.173 0.000 0.973 74 N HN 0.639 nan 8.380 nan 0.000 0.433 75 F N 1.340 121.243 119.950 -0.079 0.000 2.075 75 F HA -0.175 4.353 4.527 0.001 0.000 0.297 75 F C 2.013 177.703 175.800 -0.183 0.000 1.113 75 F CA 1.113 59.051 58.000 -0.103 0.000 1.218 75 F CB -0.093 38.852 39.000 -0.091 0.000 0.984 75 F HN -0.188 nan 8.300 nan 0.000 0.472 76 V N -0.518 119.219 119.914 -0.296 0.000 2.323 76 V HA -0.242 3.879 4.120 0.001 0.000 0.244 76 V C 1.861 177.543 176.094 -0.687 0.000 1.041 76 V CA 1.894 63.835 62.300 -0.597 0.000 1.025 76 V CB -0.770 30.585 31.823 -0.778 0.000 0.656 76 V HN 0.285 nan 8.190 nan 0.000 0.451 77 F N 0.331 120.086 119.950 -0.325 0.000 2.714 77 F HA 0.567 5.095 4.527 0.001 0.000 0.294 77 F C 1.375 177.096 175.800 -0.132 0.000 1.120 77 F CA 0.368 58.210 58.000 -0.263 0.000 1.398 77 F CB -0.401 38.358 39.000 -0.401 0.000 1.120 77 F HN 0.266 nan 8.300 nan 0.000 0.589 78 G N 1.205 110.018 108.800 0.022 0.000 2.767 78 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 78 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 78 G C -1.095 173.912 174.900 0.178 0.000 1.213 78 G CA -0.875 44.258 45.100 0.056 0.000 0.803 78 G HN 0.171 nan 8.290 nan 0.000 0.603 79 D N 2.068 122.557 120.400 0.148 0.000 2.338 79 D HA 0.460 5.100 4.640 0.001 0.000 0.255 79 D C -0.080 176.276 176.300 0.093 0.000 1.237 79 D CA -1.586 52.511 54.000 0.161 0.000 0.883 79 D CB 1.094 41.960 40.800 0.110 0.000 1.087 79 D HN 0.205 nan 8.370 nan 0.000 0.485 80 P HA 0.165 nan 4.420 nan 0.000 0.261 80 P C -0.424 176.857 177.300 -0.031 0.000 1.268 80 P CA -0.178 62.928 63.100 0.010 0.000 0.833 80 P CB -0.185 31.509 31.700 -0.011 0.000 1.231 81 c N -2.816 115.764 118.600 -0.035 0.000 3.127 81 c HA 0.365 4.936 4.570 0.001 0.000 0.378 81 c C -0.299 173.779 174.090 -0.020 0.000 0.961 81 c CA -1.373 54.934 56.329 -0.038 0.000 1.266 81 c CB -0.963 41.506 42.510 -0.069 0.000 1.594 81 c HN 0.034 nan 8.230 nan 0.000 0.571 82 V N 4.827 124.743 119.914 0.004 0.000 2.720 82 V HA 0.456 4.577 4.120 0.001 0.000 0.307 82 V C 1.604 177.709 176.094 0.019 0.000 1.071 82 V CA 3.191 65.502 62.300 0.019 0.000 1.199 82 V CB 0.877 32.714 31.823 0.025 0.000 0.900 82 V HN 2.515 nan 8.190 nan 0.000 0.494 83 G N 4.138 112.958 108.800 0.032 0.000 2.241 83 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 83 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 83 G C 0.372 175.300 174.900 0.047 0.000 0.998 83 G CA 0.255 45.378 45.100 0.038 0.000 0.621 83 G HN 1.066 nan 8.290 nan 0.000 0.519 84 T N 0.865 115.437 114.554 0.029 0.000 2.767 84 T HA 0.467 4.818 4.350 0.001 0.000 0.288 84 T C -0.401 174.321 174.700 0.037 0.000 0.963 84 T CA -0.300 61.816 62.100 0.028 0.000 1.019 84 T CB 1.378 70.232 68.868 -0.023 0.000 0.923 84 T HN 0.351 nan 8.240 nan 0.000 0.468 85 Y N 4.305 124.591 120.300 -0.023 0.000 2.537 85 Y HA 0.281 4.832 4.550 0.001 0.000 0.339 85 Y C 0.501 176.387 175.900 -0.024 0.000 1.066 85 Y CA 0.021 58.115 58.100 -0.010 0.000 1.357 85 Y CB 0.181 38.645 38.460 0.008 0.000 1.175 85 Y HN 0.516 nan 8.280 nan 0.000 0.525 86 K N 5.563 125.596 120.400 -0.611 0.000 2.210 86 K HA 0.476 4.797 4.320 0.001 0.000 0.236 86 K C -1.600 174.673 176.600 -0.545 0.000 1.016 86 K CA -0.846 55.068 56.287 -0.622 0.000 0.913 86 K CB 1.556 33.517 32.500 -0.898 0.000 1.141 86 K HN 0.656 nan 8.250 nan 0.000 0.462 87 Y N -1.765 118.264 120.300 -0.452 0.000 2.597 87 Y HA 0.592 5.143 4.550 0.002 0.000 0.340 87 Y C -1.584 174.259 175.900 -0.095 0.000 1.097 87 Y CA -1.607 56.368 58.100 -0.209 0.000 1.037 87 Y CB 0.755 39.136 38.460 -0.131 0.000 1.305 87 Y HN 0.294 nan 8.280 nan 0.000 0.463 88 L N 2.995 124.334 121.223 0.193 0.000 2.275 88 L HA 0.506 4.847 4.340 0.001 0.000 0.288 88 L C -1.016 175.944 176.870 0.150 0.000 1.046 88 L CA -0.073 54.829 54.840 0.103 0.000 0.805 88 L CB 1.115 43.254 42.059 0.133 0.000 1.193 88 L HN 0.812 nan 8.230 nan 0.000 0.426 89 D N 3.389 123.830 120.400 0.067 0.000 2.446 89 D HA 0.280 4.921 4.640 0.001 0.000 0.251 89 D C -1.261 175.074 176.300 0.060 0.000 1.137 89 D CA -0.186 53.883 54.000 0.115 0.000 0.890 89 D CB 0.990 41.888 40.800 0.163 0.000 1.071 89 D HN 0.551 nan 8.370 nan 0.000 0.528 90 T N 2.978 117.590 114.554 0.097 0.000 2.758 90 T HA 0.300 4.650 4.350 0.001 0.000 0.285 90 T C 0.062 174.872 174.700 0.184 0.000 0.981 90 T CA -0.645 61.526 62.100 0.118 0.000 0.965 90 T CB 1.354 70.298 68.868 0.126 0.000 0.927 90 T HN 0.171 nan 8.240 nan 0.000 0.448 91 K N 3.803 124.289 120.400 0.144 0.000 2.263 91 K HA 0.479 4.800 4.320 0.001 0.000 0.272 91 K C -1.093 175.618 176.600 0.184 0.000 1.033 91 K CA -0.700 55.656 56.287 0.116 0.000 0.884 91 K CB 0.227 32.763 32.500 0.060 0.000 1.107 91 K HN 0.662 nan 8.250 nan 0.000 0.460 92 Y N 0.431 120.755 120.300 0.039 0.000 2.638 92 Y HA 0.751 5.302 4.550 0.001 0.000 0.339 92 Y C -0.987 174.957 175.900 0.074 0.000 1.084 92 Y CA -1.104 57.028 58.100 0.054 0.000 1.068 92 Y CB 1.228 39.712 38.460 0.039 0.000 1.294 92 Y HN 0.491 nan 8.280 nan 0.000 0.480 93 S N -0.141 115.699 115.700 0.233 0.000 2.595 93 S HA 0.725 5.195 4.470 0.001 0.000 0.281 93 S C -1.644 173.091 174.600 0.225 0.000 1.117 93 S CA -0.802 57.463 58.200 0.108 0.000 0.873 93 S CB 1.209 64.455 63.200 0.076 0.000 1.108 93 S HN 0.936 nan 8.310 nan 0.000 0.477 94 c N 2.756 121.433 118.600 0.129 0.000 2.264 94 c HA 0.827 5.397 4.570 0.001 0.000 0.324 94 c C 0.640 174.772 174.090 0.070 0.000 1.267 94 c CA -0.459 55.949 56.329 0.131 0.000 1.618 94 c CB -0.383 42.194 42.510 0.112 0.000 2.278 94 c HN 0.836 nan 8.230 nan 0.000 0.499 95 V N 1.619 121.574 119.914 0.069 0.000 3.166 95 V HA 0.654 4.775 4.120 0.001 0.000 0.317 95 V C -0.164 175.946 176.094 0.026 0.000 1.136 95 V CA -0.739 61.577 62.300 0.027 0.000 1.035 95 V CB 1.193 33.016 31.823 -0.002 0.000 1.110 95 V HN 0.939 nan 8.190 nan 0.000 0.450 96 Q N -0.934 118.872 119.800 0.010 0.000 2.481 96 Q HA -0.248 4.093 4.340 0.001 0.000 0.272 96 Q C 0.192 176.198 176.000 0.011 0.000 1.157 96 Q CA 1.301 57.109 55.803 0.009 0.000 0.935 96 Q CB -1.250 27.497 28.738 0.015 0.000 1.338 96 Q HN 0.910 nan 8.270 nan 0.000 0.494 97 Q N 0.956 120.761 119.800 0.009 0.000 2.286 97 Q HA 0.172 4.513 4.340 0.001 0.000 0.257 97 Q C -0.084 175.915 176.000 -0.000 0.000 0.941 97 Q CA -0.127 55.681 55.803 0.008 0.000 0.912 97 Q CB 0.856 29.599 28.738 0.009 0.000 1.192 97 Q HN 0.265 nan 8.270 nan 0.000 0.410 98 Q N 2.633 122.433 119.800 0.000 0.000 2.315 98 Q HA -0.068 4.273 4.340 0.001 0.000 0.289 98 Q C -0.728 175.261 176.000 -0.018 0.000 1.044 98 Q CA 0.257 56.056 55.803 -0.007 0.000 0.920 98 Q CB 0.649 29.386 28.738 -0.001 0.000 1.214 98 Q HN 0.501 nan 8.270 nan 0.000 0.392 99 E N 2.784 122.966 120.200 -0.030 0.000 2.316 99 E HA 0.116 4.467 4.350 0.001 0.000 0.275 99 E C -0.772 175.782 176.600 -0.077 0.000 1.029 99 E CA 0.045 56.416 56.400 -0.049 0.000 0.871 99 E CB 1.279 30.947 29.700 -0.055 0.000 1.022 99 E HN 0.492 nan 8.360 nan 0.000 0.418 100 T N 3.846 118.352 114.554 -0.081 0.000 2.771 100 T HA 0.408 4.759 4.350 0.001 0.000 0.291 100 T C 0.632 175.225 174.700 -0.178 0.000 0.954 100 T CA -0.365 61.667 62.100 -0.113 0.000 1.045 100 T CB 0.276 69.105 68.868 -0.066 0.000 0.917 100 T HN 0.218 nan 8.240 nan 0.000 0.484 101 I N 2.572 122.936 120.570 -0.343 0.000 2.359 101 I HA 0.373 4.544 4.170 0.001 0.000 0.294 101 I C 0.506 176.411 176.117 -0.353 0.000 0.987 101 I CA -0.385 60.647 61.300 -0.447 0.000 1.225 101 I CB 1.508 39.017 38.000 -0.817 0.000 1.366 101 I HN 0.484 nan 8.210 nan 0.000 0.466 102 S N 3.194 118.804 115.700 -0.149 0.000 2.566 102 S HA 0.705 5.176 4.470 0.001 0.000 0.298 102 S C -0.746 173.878 174.600 0.040 0.000 1.083 102 S CA -0.536 57.652 58.200 -0.019 0.000 0.978 102 S CB 1.976 65.172 63.200 -0.005 0.000 1.073 102 S HN 0.615 nan 8.310 nan 0.000 0.491 103 S N 1.821 117.580 115.700 0.098 0.000 2.533 103 S HA 0.517 4.988 4.470 0.001 0.000 0.271 103 S C -1.422 173.234 174.600 0.094 0.000 1.143 103 S CA -0.644 57.617 58.200 0.100 0.000 0.891 103 S CB 0.915 64.205 63.200 0.149 0.000 1.105 103 S HN 0.514 nan 8.310 nan 0.000 0.468 104 I N 3.308 123.915 120.570 0.062 0.000 2.330 104 I HA 0.458 4.629 4.170 0.001 0.000 0.289 104 I C -0.948 175.209 176.117 0.066 0.000 1.001 104 I CA -0.518 60.817 61.300 0.057 0.000 1.193 104 I CB 0.752 38.716 38.000 -0.061 0.000 1.345 104 I HN 0.486 nan 8.210 nan 0.000 0.461 105 I N 5.892 126.534 120.570 0.119 0.000 2.389 105 I HA 0.336 4.507 4.170 0.001 0.000 0.288 105 I C 0.190 176.399 176.117 0.154 0.000 0.999 105 I CA -0.121 61.250 61.300 0.117 0.000 1.129 105 I CB 1.448 39.521 38.000 0.121 0.000 1.288 105 I HN 0.481 nan 8.210 nan 0.000 0.444 106 c N 3.896 122.568 118.600 0.121 0.000 2.657 106 c HA 0.149 4.720 4.570 0.001 0.000 0.404 106 c C 1.049 175.227 174.090 0.147 0.000 1.291 106 c CA -0.598 55.803 56.329 0.120 0.000 2.218 106 c CB -0.187 42.408 42.510 0.142 0.000 2.687 106 c HN 0.761 nan 8.230 nan 0.000 0.634 107 E N 0.345 120.586 120.200 0.067 0.000 2.452 107 E HA 0.306 4.656 4.350 0.001 0.000 0.261 107 E C 1.199 177.956 176.600 0.260 0.000 0.987 107 E CA 1.092 57.599 56.400 0.177 0.000 0.926 107 E CB 0.025 29.761 29.700 0.060 0.000 0.934 107 E HN 1.055 nan 8.360 nan 0.000 0.452 108 G N 2.880 111.800 108.800 0.200 0.000 2.176 108 G HA2 -0.219 3.742 3.960 0.001 0.000 0.232 108 G HA3 -0.219 3.742 3.960 0.001 0.000 0.232 108 G C -0.028 174.939 174.900 0.112 0.000 0.986 108 G CA 0.164 45.356 45.100 0.154 0.000 0.643 108 G HN 0.551 nan 8.290 nan 0.000 0.522 109 S N 0.083 115.851 115.700 0.114 0.000 2.689 109 S HA 0.684 5.155 4.470 0.001 0.000 0.306 109 S C -0.951 173.687 174.600 0.063 0.000 1.104 109 S CA -0.770 57.480 58.200 0.084 0.000 0.973 109 S CB 1.816 65.072 63.200 0.093 0.000 1.121 109 S HN 0.231 nan 8.310 nan 0.000 0.523 110 D N 2.095 122.522 120.400 0.045 0.000 2.177 110 D HA 0.395 5.036 4.640 0.001 0.000 0.247 110 D C -0.179 176.145 176.300 0.040 0.000 1.063 110 D CA -0.095 53.921 54.000 0.027 0.000 0.867 110 D CB 1.511 42.318 40.800 0.011 0.000 1.168 110 D HN 0.498 nan 8.370 nan 0.000 0.445 111 S N 1.672 117.396 115.700 0.041 0.000 2.541 111 S HA 0.412 4.883 4.470 0.001 0.000 0.283 111 S C -0.254 174.357 174.600 0.018 0.000 1.196 111 S CA -0.836 57.394 58.200 0.049 0.000 1.062 111 S CB 2.044 65.292 63.200 0.080 0.000 1.009 111 S HN 0.447 nan 8.310 nan 0.000 0.502 112 Q N 2.341 122.151 119.800 0.017 0.000 2.414 112 Q HA 0.422 4.763 4.340 0.001 0.000 0.256 112 Q C -2.052 173.937 176.000 -0.018 0.000 0.974 112 Q CA -0.673 55.127 55.803 -0.005 0.000 0.723 112 Q CB 0.683 29.427 28.738 0.010 0.000 1.281 112 Q HN 0.703 nan 8.270 nan 0.000 0.470 113 L N 3.926 125.080 121.223 -0.114 0.000 2.276 113 L HA 0.527 4.868 4.340 0.001 0.000 0.286 113 L C -0.678 176.088 176.870 -0.174 0.000 1.061 113 L CA -0.243 54.425 54.840 -0.285 0.000 0.807 113 L CB 1.144 42.760 42.059 -0.739 0.000 1.177 113 L HN 0.581 nan 8.230 nan 0.000 0.429 114 L N 3.293 124.520 121.223 0.006 0.000 2.388 114 L HA 0.753 5.094 4.340 0.001 0.000 0.264 114 L C -1.303 175.662 176.870 0.159 0.000 0.998 114 L CA -0.073 54.801 54.840 0.056 0.000 0.817 114 L CB 2.200 44.294 42.059 0.059 0.000 1.338 114 L HN 0.652 nan 8.230 nan 0.000 0.414 115 c N 3.107 121.772 118.600 0.107 0.000 2.397 115 c HA 0.392 4.962 4.570 0.001 0.000 0.325 115 c C 1.109 175.240 174.090 0.068 0.000 1.201 115 c CA -0.745 55.655 56.329 0.119 0.000 1.377 115 c CB 1.147 43.728 42.510 0.118 0.000 2.038 115 c HN 0.895 nan 8.230 nan 0.000 0.457 116 D N 1.081 121.516 120.400 0.058 0.000 2.097 116 D HA -0.020 4.620 4.640 0.001 0.000 0.197 116 D C 0.858 177.178 176.300 0.032 0.000 0.984 116 D CA 1.245 55.268 54.000 0.038 0.000 0.826 116 D CB 0.382 41.200 40.800 0.030 0.000 0.973 116 D HN 0.578 nan 8.370 nan 0.000 0.460 117 R N -0.790 119.731 120.500 0.034 0.000 2.711 117 R HA 0.489 4.830 4.340 0.001 0.000 0.284 117 R C 0.589 176.910 176.300 0.036 0.000 0.968 117 R CA -0.109 56.008 56.100 0.029 0.000 0.924 117 R CB 2.182 32.495 30.300 0.022 0.000 1.162 117 R HN 0.114 nan 8.270 nan 0.000 0.465 118 G N 1.693 110.511 108.800 0.030 0.000 2.553 118 G HA2 -0.279 3.681 3.960 0.001 0.000 0.242 118 G HA3 -0.279 3.681 3.960 0.001 0.000 0.242 118 G C -0.879 174.043 174.900 0.038 0.000 1.277 118 G CA -0.391 44.729 45.100 0.033 0.000 0.910 118 G HN 0.570 nan 8.290 nan 0.000 0.576 119 E N -0.904 119.322 120.200 0.044 0.000 2.340 119 E HA 0.548 4.899 4.350 0.001 0.000 0.273 119 E C 0.012 176.651 176.600 0.065 0.000 0.891 119 E CA -0.964 55.462 56.400 0.042 0.000 0.757 119 E CB 2.075 31.791 29.700 0.027 0.000 1.231 119 E HN 0.567 nan 8.360 nan 0.000 0.439 120 I N 1.668 122.271 120.570 0.055 0.000 2.813 120 I HA 0.070 4.241 4.170 0.001 0.000 0.287 120 I C 0.278 176.436 176.117 0.068 0.000 1.196 120 I CA 0.498 61.842 61.300 0.073 0.000 1.421 120 I CB 0.181 38.140 38.000 -0.068 0.000 1.365 120 I HN 0.255 nan 8.210 nan 0.000 0.591 121 R N 6.195 126.765 120.500 0.115 0.000 2.518 121 R HA 0.378 4.719 4.340 0.001 0.000 0.296 121 R C -1.258 175.109 176.300 0.111 0.000 1.080 121 R CA -0.478 55.673 56.100 0.086 0.000 0.922 121 R CB 0.520 30.864 30.300 0.073 0.000 1.184 121 R HN 0.417 nan 8.270 nan 0.000 0.445 122 I N 5.195 125.811 120.570 0.076 0.000 2.587 122 I HA 0.022 4.193 4.170 0.001 0.000 0.284 122 I C 0.972 177.132 176.117 0.071 0.000 1.134 122 I CA 0.422 61.771 61.300 0.083 0.000 1.410 122 I CB 1.263 39.292 38.000 0.049 0.000 1.392 122 I HN 0.700 nan 8.210 nan 0.000 0.545 123 Q N 6.409 126.258 119.800 0.082 0.000 2.226 123 Q HA 0.112 4.453 4.340 0.001 0.000 0.199 123 Q C 0.397 176.420 176.000 0.039 0.000 0.945 123 Q CA 0.778 56.612 55.803 0.053 0.000 0.861 123 Q CB 0.554 29.321 28.738 0.048 0.000 0.953 123 Q HN 0.746 nan 8.270 nan 0.000 0.490 124 R N -1.720 118.806 120.500 0.043 0.000 2.664 124 R HA 0.739 5.080 4.340 0.001 0.000 0.260 124 R C -1.853 174.461 176.300 0.024 0.000 1.062 124 R CA -0.488 55.626 56.100 0.024 0.000 0.902 124 R CB 0.841 31.150 30.300 0.016 0.000 1.258 124 R HN -0.040 nan 8.270 nan 0.000 0.465 125 A N 1.681 124.498 122.820 -0.005 0.000 2.566 125 A HA 0.565 4.886 4.320 0.001 0.000 0.297 125 A C -1.750 175.786 177.584 -0.081 0.000 1.059 125 A CA -0.814 51.203 52.037 -0.033 0.000 0.691 125 A CB 2.232 21.206 19.000 -0.044 0.000 1.282 125 A HN 0.808 nan 8.150 nan 0.000 0.401 126 N N 0.816 119.453 118.700 -0.105 0.000 2.310 126 N HA 0.447 5.188 4.740 0.001 0.000 0.292 126 N C -2.152 173.236 175.510 -0.205 0.000 1.049 126 N CA -0.219 52.742 53.050 -0.148 0.000 0.849 126 N CB 1.797 40.209 38.487 -0.125 0.000 1.532 126 N HN 0.686 nan 8.380 nan 0.000 0.479 127 Y N 3.587 123.637 120.300 -0.416 0.000 2.402 127 Y HA 0.593 5.144 4.550 0.001 0.000 0.332 127 Y C 0.119 175.804 175.900 -0.359 0.000 0.960 127 Y CA 0.224 58.046 58.100 -0.462 0.000 1.228 127 Y CB 0.499 38.544 38.460 -0.692 0.000 1.120 127 Y HN 0.766 nan 8.280 nan 0.000 0.491 128 G N 4.991 113.268 108.800 -0.872 0.000 2.601 128 G HA2 0.247 4.208 3.960 0.001 0.000 0.080 128 G HA3 0.247 4.208 3.960 0.001 0.000 0.080 128 G C -1.614 172.720 174.900 -0.943 0.000 1.046 128 G CA -0.859 43.767 45.100 -0.791 0.000 1.143 128 G HN 0.620 nan 8.290 nan 0.000 0.507 129 R N 0.014 120.129 120.500 -0.641 0.000 2.522 129 R HA 0.654 4.995 4.340 0.001 0.000 0.273 129 R C -0.398 175.798 176.300 -0.174 0.000 1.133 129 R CA -0.531 55.269 56.100 -0.500 0.000 0.969 129 R CB 1.293 31.450 30.300 -0.238 0.000 1.235 129 R HN 0.500 nan 8.270 nan 0.000 0.433 130 R N 1.729 122.236 120.500 0.012 0.000 2.544 130 R HA 0.189 4.530 4.340 0.001 0.000 0.303 130 R C -0.624 175.742 176.300 0.109 0.000 0.939 130 R CA -0.126 56.002 56.100 0.047 0.000 1.102 130 R CB 1.201 31.515 30.300 0.025 0.000 1.440 130 R HN 0.452 nan 8.270 nan 0.000 0.532 131 Q N -0.859 119.053 119.800 0.186 0.000 2.347 131 Q HA 0.209 4.550 4.340 0.001 0.000 0.271 131 Q C -0.130 175.961 176.000 0.151 0.000 1.064 131 Q CA -0.475 55.413 55.803 0.142 0.000 0.800 131 Q CB 1.771 30.564 28.738 0.091 0.000 1.304 131 Q HN 0.045 nan 8.270 nan 0.000 0.438 132 H N 1.578 120.683 119.070 0.060 0.000 2.495 132 H HA -0.002 4.555 4.556 0.001 0.000 0.287 132 H C -0.386 174.971 175.328 0.048 0.000 1.033 132 H CA 1.279 57.363 56.048 0.060 0.000 1.307 132 H CB 0.782 30.573 29.762 0.048 0.000 1.401 132 H HN 0.594 nan 8.280 nan 0.000 0.555 133 D N 0.285 120.755 120.400 0.118 0.000 2.368 133 D HA 0.124 4.765 4.640 0.001 0.000 0.218 133 D C -0.200 176.071 176.300 -0.048 0.000 1.112 133 D CA 0.007 54.042 54.000 0.058 0.000 0.834 133 D CB 0.903 41.757 40.800 0.090 0.000 0.953 133 D HN 0.013 nan 8.370 nan 0.000 0.505 134 V N 0.689 120.519 119.914 -0.138 0.000 2.407 134 V HA 0.147 4.268 4.120 0.001 0.000 0.278 134 V C 0.613 176.505 176.094 -0.338 0.000 1.037 134 V CA -0.895 61.208 62.300 -0.329 0.000 0.900 134 V CB 1.337 32.769 31.823 -0.652 0.000 0.983 134 V HN 0.298 nan 8.190 nan 0.000 0.459 135 c N 4.311 122.785 118.600 -0.211 0.000 3.690 135 c HA -0.122 4.449 4.570 0.001 0.000 0.295 135 c C 1.371 175.536 174.090 0.125 0.000 1.283 135 c CA 0.942 57.254 56.329 -0.028 0.000 2.212 135 c CB -2.530 39.934 42.510 -0.078 0.000 1.407 135 c HN 1.190 nan 8.230 nan 0.000 0.595 136 S N -1.870 113.871 115.700 0.069 0.000 2.820 136 S HA 0.213 4.684 4.470 0.001 0.000 0.265 136 S C 0.241 174.862 174.600 0.035 0.000 1.043 136 S CA -0.285 57.950 58.200 0.059 0.000 1.245 136 S CB 0.083 63.267 63.200 -0.027 0.000 1.187 136 S HN 0.717 nan 8.310 nan 0.000 0.673 137 I N 3.825 124.414 120.570 0.033 0.000 2.668 137 I HA 0.315 4.486 4.170 0.001 0.000 0.285 137 I C 1.265 177.383 176.117 0.001 0.000 1.168 137 I CA 2.015 63.327 61.300 0.019 0.000 1.424 137 I CB -0.382 37.628 38.000 0.016 0.000 1.377 137 I HN 0.725 nan 8.210 nan 0.000 0.560 138 G N 7.680 116.481 108.800 0.002 0.000 2.323 138 G HA2 -0.249 3.712 3.960 0.001 0.000 0.292 138 G HA3 -0.249 3.712 3.960 0.001 0.000 0.292 138 G C 0.172 175.051 174.900 -0.034 0.000 1.040 138 G CA -0.053 45.040 45.100 -0.011 0.000 0.942 138 G HN 0.648 nan 8.290 nan 0.000 0.506 139 R N -0.375 120.111 120.500 -0.024 0.000 2.562 139 R HA 0.457 4.798 4.340 0.001 0.000 0.298 139 R C -2.491 173.814 176.300 0.008 0.000 0.961 139 R CA -2.096 53.975 56.100 -0.049 0.000 0.881 139 R CB 1.210 31.474 30.300 -0.060 0.000 1.159 139 R HN 0.068 nan 8.270 nan 0.000 0.450 140 P HA 0.007 nan 4.420 nan 0.000 0.264 140 P C 0.835 178.189 177.300 0.091 0.000 1.193 140 P CA -0.028 63.113 63.100 0.068 0.000 0.763 140 P CB 0.317 32.038 31.700 0.036 0.000 0.810 141 H N 2.665 121.763 119.070 0.046 0.000 2.492 141 H HA -0.196 4.361 4.556 0.001 0.000 0.296 141 H C 1.226 176.604 175.328 0.084 0.000 1.095 141 H CA 1.616 57.720 56.048 0.093 0.000 1.281 141 H CB -0.115 29.715 29.762 0.113 0.000 1.374 141 H HN 0.319 nan 8.280 nan 0.000 0.545 142 Q N 0.936 120.453 119.800 -0.471 0.000 2.172 142 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 142 Q C 2.117 178.021 176.000 -0.159 0.000 0.964 142 Q CA 1.282 56.831 55.803 -0.424 0.000 0.855 142 Q CB 0.090 28.644 28.738 -0.306 0.000 0.918 142 Q HN 0.685 nan 8.270 nan 0.000 0.444 143 Q N -0.957 118.796 119.800 -0.079 0.000 2.451 143 Q HA 0.095 4.436 4.340 0.001 0.000 0.206 143 Q C 1.033 177.036 176.000 0.005 0.000 0.947 143 Q CA 0.427 56.225 55.803 -0.009 0.000 0.937 143 Q CB 0.472 29.229 28.738 0.032 0.000 1.025 143 Q HN 0.357 nan 8.270 nan 0.000 0.511 144 L N -0.502 120.697 121.223 -0.041 0.000 2.701 144 L HA 0.124 4.465 4.340 0.001 0.000 0.238 144 L C 2.084 178.930 176.870 -0.040 0.000 1.106 144 L CA -0.003 54.768 54.840 -0.115 0.000 0.898 144 L CB 0.013 41.861 42.059 -0.352 0.000 1.188 144 L HN 0.034 nan 8.230 nan 0.000 0.508 145 K N 1.221 121.640 120.400 0.032 0.000 2.074 145 K HA -0.193 4.128 4.320 0.001 0.000 0.209 145 K C 0.970 177.617 176.600 0.078 0.000 1.048 145 K CA 1.218 57.564 56.287 0.099 0.000 0.926 145 K CB 0.030 32.535 32.500 0.008 0.000 0.713 145 K HN 0.135 nan 8.250 nan 0.000 0.444 146 N N 1.304 120.017 118.700 0.021 0.000 2.399 146 N HA -0.035 4.706 4.740 0.001 0.000 0.259 146 N C -0.636 174.876 175.510 0.003 0.000 1.160 146 N CA 0.312 53.364 53.050 0.003 0.000 0.946 146 N CB 1.088 39.559 38.487 -0.027 0.000 1.156 146 N HN 0.222 nan 8.380 nan 0.000 0.489 147 T N 0.061 114.631 114.554 0.027 0.000 3.248 147 T HA 0.245 4.596 4.350 0.001 0.000 0.271 147 T C 0.313 175.013 174.700 0.001 0.000 1.005 147 T CA -0.589 61.529 62.100 0.030 0.000 0.902 147 T CB -0.757 68.163 68.868 0.086 0.000 1.102 147 T HN 0.506 nan 8.240 nan 0.000 0.548 148 N N 0.391 119.077 118.700 -0.023 0.000 2.664 148 N HA 0.319 5.060 4.740 0.001 0.000 0.287 148 N C -1.312 174.163 175.510 -0.058 0.000 1.869 148 N CA -0.509 52.521 53.050 -0.034 0.000 0.832 148 N CB 0.488 38.965 38.487 -0.017 0.000 1.293 148 N HN 0.427 nan 8.380 nan 0.000 0.498 149 c N 2.986 121.529 118.600 -0.097 0.000 2.264 149 c HA 0.613 5.184 4.570 0.001 0.000 0.322 149 c C -0.645 173.349 174.090 -0.162 0.000 1.210 149 c CA -0.517 55.736 56.329 -0.126 0.000 1.539 149 c CB -1.371 41.042 42.510 -0.163 0.000 2.167 149 c HN 0.421 nan 8.230 nan 0.000 0.463 150 L N 4.666 125.818 121.223 -0.118 0.000 2.319 150 L HA 0.709 5.050 4.340 0.001 0.000 0.267 150 L C 0.080 176.898 176.870 -0.087 0.000 1.011 150 L CA -0.290 54.481 54.840 -0.114 0.000 0.818 150 L CB 1.940 43.954 42.059 -0.076 0.000 1.316 150 L HN 0.594 nan 8.230 nan 0.000 0.432 151 S N 0.018 115.670 115.700 -0.079 0.000 2.774 151 S HA 0.260 4.731 4.470 0.001 0.000 0.297 151 S C 0.260 174.840 174.600 -0.034 0.000 1.143 151 S CA -0.605 57.576 58.200 -0.031 0.000 1.090 151 S CB 1.255 64.465 63.200 0.016 0.000 1.019 151 S HN 0.722 nan 8.310 nan 0.000 0.482 152 Q N 2.275 122.065 119.800 -0.017 0.000 2.378 152 Q HA 0.001 4.342 4.340 0.001 0.000 0.205 152 Q C 1.208 177.206 176.000 -0.003 0.000 0.954 152 Q CA 0.951 56.746 55.803 -0.014 0.000 0.901 152 Q CB 0.025 28.758 28.738 -0.008 0.000 0.981 152 Q HN 0.810 nan 8.270 nan 0.000 0.483 153 S N -0.927 114.780 115.700 0.011 0.000 2.614 153 S HA 0.117 4.588 4.470 0.001 0.000 0.230 153 S C 1.348 175.971 174.600 0.038 0.000 0.952 153 S CA -0.240 57.977 58.200 0.028 0.000 0.949 153 S CB 0.323 63.548 63.200 0.042 0.000 0.786 153 S HN 0.090 nan 8.310 nan 0.000 0.478 154 T N 2.617 117.163 114.554 -0.013 0.000 2.812 154 T HA -0.072 4.279 4.350 0.001 0.000 0.264 154 T C 1.894 176.569 174.700 -0.041 0.000 1.042 154 T CA 1.905 63.949 62.100 -0.093 0.000 1.140 154 T CB -0.674 68.044 68.868 -0.249 0.000 0.870 154 T HN 0.551 nan 8.240 nan 0.000 0.445 155 T N 2.360 116.899 114.554 -0.024 0.000 2.708 155 T HA -0.133 4.218 4.350 0.001 0.000 0.266 155 T C 2.512 177.227 174.700 0.025 0.000 1.037 155 T CA 1.661 63.761 62.100 0.000 0.000 1.146 155 T CB -0.518 68.350 68.868 0.001 0.000 0.865 155 T HN 0.589 nan 8.240 nan 0.000 0.435 156 S N 1.669 117.386 115.700 0.028 0.000 2.383 156 S HA -0.061 4.410 4.470 0.001 0.000 0.227 156 S C 1.968 176.596 174.600 0.046 0.000 1.026 156 S CA 0.872 59.091 58.200 0.032 0.000 0.981 156 S CB -0.347 62.869 63.200 0.025 0.000 0.818 156 S HN 0.429 nan 8.310 nan 0.000 0.472 157 K N 0.197 120.642 120.400 0.074 0.000 2.097 157 K HA 0.072 4.393 4.320 0.001 0.000 0.206 157 K C 2.286 178.951 176.600 0.108 0.000 1.049 157 K CA 1.480 57.829 56.287 0.103 0.000 0.933 157 K CB -0.230 32.388 32.500 0.197 0.000 0.717 157 K HN 0.341 nan 8.250 nan 0.000 0.442 158 M N -0.042 119.631 119.600 0.123 0.000 2.200 158 M HA -0.041 4.440 4.480 0.001 0.000 0.265 158 M C 2.334 178.658 176.300 0.040 0.000 1.066 158 M CA 1.194 56.552 55.300 0.097 0.000 1.127 158 M CB -0.775 31.873 32.600 0.079 0.000 1.379 158 M HN 0.149 nan 8.290 nan 0.000 0.420 159 A N -0.078 122.762 122.820 0.034 0.000 1.872 159 A HA -0.175 4.146 4.320 0.001 0.000 0.214 159 A C 2.112 179.703 177.584 0.012 0.000 1.187 159 A CA 1.741 53.790 52.037 0.020 0.000 0.614 159 A CB -0.767 18.246 19.000 0.022 0.000 0.826 159 A HN 0.560 nan 8.150 nan 0.000 0.442 160 E N -0.232 119.977 120.200 0.015 0.000 2.097 160 E HA -0.254 4.097 4.350 0.001 0.000 0.196 160 E C 2.201 178.799 176.600 -0.003 0.000 1.000 160 E CA 1.457 57.860 56.400 0.006 0.000 0.804 160 E CB -0.092 29.612 29.700 0.008 0.000 0.740 160 E HN 0.596 nan 8.360 nan 0.000 0.454 161 R N -1.071 119.427 120.500 -0.003 0.000 2.127 161 R HA 0.052 4.393 4.340 0.001 0.000 0.217 161 R C 2.018 178.303 176.300 -0.025 0.000 1.074 161 R CA 1.190 57.280 56.100 -0.018 0.000 0.991 161 R CB 0.203 30.490 30.300 -0.023 0.000 0.895 161 R HN 0.272 nan 8.270 nan 0.000 0.450 162 c N -0.146 118.440 118.600 -0.024 0.000 3.228 162 c HA 0.239 4.810 4.570 0.001 0.000 0.290 162 c C -0.141 173.928 174.090 -0.035 0.000 1.301 162 c CA -0.849 55.452 56.329 -0.046 0.000 1.703 162 c CB -0.166 42.295 42.510 -0.081 0.000 2.141 162 c HN 0.249 nan 8.230 nan 0.000 0.656 163 D N 0.737 121.129 120.400 -0.014 0.000 2.390 163 D HA 0.434 5.075 4.640 0.001 0.000 0.249 163 D C 1.226 177.524 176.300 -0.003 0.000 1.144 163 D CA 1.907 55.906 54.000 -0.002 0.000 0.880 163 D CB 0.624 41.429 40.800 0.008 0.000 1.182 163 D HN 0.439 nan 8.370 nan 0.000 0.451 164 G N 2.123 110.925 108.800 0.003 0.000 2.199 164 G HA2 -0.275 3.685 3.960 0.001 0.000 0.254 164 G HA3 -0.275 3.685 3.960 0.001 0.000 0.254 164 G C 0.325 175.224 174.900 -0.001 0.000 0.982 164 G CA 0.093 45.196 45.100 0.004 0.000 0.632 164 G HN 0.487 nan 8.290 nan 0.000 0.529 165 K N -0.187 120.207 120.400 -0.010 0.000 2.095 165 K HA 0.548 4.869 4.320 0.001 0.000 0.252 165 K C 1.237 177.830 176.600 -0.012 0.000 0.977 165 K CA -0.445 55.833 56.287 -0.015 0.000 0.900 165 K CB 1.544 34.029 32.500 -0.027 0.000 1.060 165 K HN 0.141 nan 8.250 nan 0.000 0.449 166 R N 0.846 121.342 120.500 -0.007 0.000 2.093 166 R HA -0.037 4.304 4.340 0.001 0.000 0.224 166 R C 0.235 176.529 176.300 -0.010 0.000 1.101 166 R CA 1.188 57.289 56.100 0.002 0.000 0.979 166 R CB 0.515 30.818 30.300 0.006 0.000 0.877 166 R HN 0.609 nan 8.270 nan 0.000 0.441 167 Q N -0.217 119.567 119.800 -0.025 0.000 2.389 167 Q HA 0.333 4.674 4.340 0.001 0.000 0.277 167 Q C -2.173 173.794 176.000 -0.055 0.000 1.082 167 Q CA -0.792 54.987 55.803 -0.040 0.000 0.810 167 Q CB 2.557 31.282 28.738 -0.021 0.000 1.374 167 Q HN 0.277 nan 8.270 nan 0.000 0.422 168 c N 4.880 123.433 118.600 -0.079 0.000 2.481 168 c HA 0.642 5.213 4.570 0.001 0.000 0.324 168 c C -1.308 172.745 174.090 -0.062 0.000 1.170 168 c CA -0.524 55.760 56.329 -0.075 0.000 1.361 168 c CB 0.569 43.017 42.510 -0.103 0.000 1.977 168 c HN 0.724 nan 8.230 nan 0.000 0.459 169 I N 6.863 127.405 120.570 -0.047 0.000 2.362 169 I HA 0.524 4.695 4.170 0.001 0.000 0.289 169 I C -0.314 175.774 176.117 -0.048 0.000 0.994 169 I CA -0.355 60.922 61.300 -0.039 0.000 1.158 169 I CB 1.351 39.332 38.000 -0.031 0.000 1.315 169 I HN 0.368 nan 8.210 nan 0.000 0.451 170 V N 6.456 126.346 119.914 -0.040 0.000 2.525 170 V HA 0.308 4.429 4.120 0.001 0.000 0.299 170 V C 0.165 176.222 176.094 -0.063 0.000 1.034 170 V CA -1.045 61.215 62.300 -0.068 0.000 0.863 170 V CB 2.448 34.253 31.823 -0.029 0.000 0.999 170 V HN 0.673 nan 8.190 nan 0.000 0.423 171 K N 3.677 124.004 120.400 -0.123 0.000 2.322 171 K HA 0.428 4.748 4.320 0.001 0.000 0.283 171 K C -0.670 175.846 176.600 -0.140 0.000 1.042 171 K CA -0.350 55.877 56.287 -0.100 0.000 0.958 171 K CB 1.206 33.640 32.500 -0.109 0.000 0.984 171 K HN 0.496 nan 8.250 nan 0.000 0.473 172 V N 5.249 125.157 119.914 -0.010 0.000 2.322 172 V HA 0.162 4.283 4.120 0.001 0.000 0.258 172 V C -0.176 175.945 176.094 0.044 0.000 1.074 172 V CA -0.067 62.280 62.300 0.079 0.000 0.909 172 V CB -0.366 31.584 31.823 0.212 0.000 1.090 172 V HN 0.942 nan 8.190 nan 0.000 0.486 173 S N 2.219 117.827 115.700 -0.153 0.000 2.703 173 S HA 0.320 4.791 4.470 0.001 0.000 0.273 173 S C 0.245 174.755 174.600 -0.150 0.000 1.178 173 S CA -0.656 57.519 58.200 -0.041 0.000 0.838 173 S CB 1.129 64.319 63.200 -0.018 0.000 1.178 173 S HN 0.414 nan 8.310 nan 0.000 0.494 174 N N 0.937 119.667 118.700 0.050 0.000 2.457 174 N HA -0.030 4.711 4.740 0.001 0.000 0.180 174 N C 1.551 177.043 175.510 -0.029 0.000 1.050 174 N CA 0.854 53.949 53.050 0.075 0.000 0.906 174 N CB -0.095 38.466 38.487 0.124 0.000 0.968 174 N HN 0.705 nan 8.380 nan 0.000 0.445 175 S N -0.474 115.177 115.700 -0.081 0.000 2.607 175 S HA 0.089 4.560 4.470 0.001 0.000 0.224 175 S C 1.406 175.898 174.600 -0.180 0.000 0.969 175 S CA 0.093 58.234 58.200 -0.099 0.000 0.927 175 S CB 0.243 63.395 63.200 -0.079 0.000 0.772 175 S HN 0.029 nan 8.310 nan 0.000 0.533 176 V N -0.735 118.993 119.914 -0.311 0.000 3.029 176 V HA 0.346 4.466 4.120 0.001 0.000 0.230 176 V C 1.162 176.974 176.094 -0.470 0.000 1.254 176 V CA 0.419 62.421 62.300 -0.497 0.000 1.276 176 V CB -0.281 31.032 31.823 -0.850 0.000 1.080 176 V HN 0.480 nan 8.190 nan 0.000 0.495 177 F N 1.249 121.050 119.950 -0.248 0.000 2.746 177 F HA 0.615 5.143 4.527 0.002 0.000 0.297 177 F C 1.414 177.180 175.800 -0.057 0.000 1.113 177 F CA 0.348 58.223 58.000 -0.208 0.000 1.367 177 F CB -0.364 38.367 39.000 -0.448 0.000 1.111 177 F HN 0.295 nan 8.300 nan 0.000 0.590 178 G N 0.592 109.454 108.800 0.104 0.000 2.796 178 G HA2 -0.176 3.784 3.960 0.001 0.000 0.571 178 G HA3 -0.176 3.784 3.960 0.001 0.000 0.571 178 G C -1.300 173.735 174.900 0.225 0.000 1.370 178 G CA -0.551 44.622 45.100 0.123 0.000 0.856 178 G HN 0.173 nan 8.290 nan 0.000 0.538 179 D N 0.782 121.282 120.400 0.166 0.000 2.464 179 D HA 0.502 5.143 4.640 0.001 0.000 0.243 179 D C -0.215 176.137 176.300 0.087 0.000 1.104 179 D CA -1.622 52.477 54.000 0.165 0.000 0.883 179 D CB 1.253 42.120 40.800 0.111 0.000 1.050 179 D HN 0.166 nan 8.370 nan 0.000 0.524 180 P HA -0.000 nan 4.420 nan 0.000 0.230 180 P C 0.389 177.666 177.300 -0.037 0.000 1.158 180 P CA 0.278 63.378 63.100 -0.000 0.000 0.769 180 P CB -0.098 31.575 31.700 -0.045 0.000 0.807 181 c N -3.317 115.255 118.600 -0.047 0.000 2.808 181 c HA 0.363 4.934 4.570 0.001 0.000 0.236 181 c C -0.085 173.985 174.090 -0.034 0.000 1.021 181 c CA -1.372 54.928 56.329 -0.049 0.000 0.966 181 c CB -1.388 41.073 42.510 -0.081 0.000 1.763 181 c HN 0.075 nan 8.230 nan 0.000 0.687 182 V N 3.123 123.034 119.914 -0.006 0.000 2.726 182 V HA 0.376 4.496 4.120 0.001 0.000 0.304 182 V C 1.472 177.568 176.094 0.003 0.000 1.115 182 V CA 3.330 65.636 62.300 0.009 0.000 1.264 182 V CB 0.544 32.378 31.823 0.018 0.000 0.867 182 V HN 2.333 nan 8.190 nan 0.000 0.498 183 G N 4.181 112.988 108.800 0.013 0.000 2.376 183 G HA2 -0.200 3.760 3.960 0.001 0.000 0.208 183 G HA3 -0.200 3.760 3.960 0.001 0.000 0.208 183 G C 0.335 175.243 174.900 0.012 0.000 1.032 183 G CA 0.069 45.174 45.100 0.008 0.000 0.641 183 G HN 1.141 nan 8.290 nan 0.000 0.503 184 T N 1.440 115.994 114.554 0.001 0.000 2.817 184 T HA 0.474 4.825 4.350 0.001 0.000 0.293 184 T C -0.283 174.440 174.700 0.040 0.000 0.964 184 T CA -0.163 61.937 62.100 0.000 0.000 1.085 184 T CB 1.591 70.428 68.868 -0.052 0.000 0.921 184 T HN 0.385 nan 8.240 nan 0.000 0.502 185 Y N 3.245 123.511 120.300 -0.056 0.000 2.377 185 Y HA 0.296 4.847 4.550 0.002 0.000 0.330 185 Y C 0.552 176.419 175.900 -0.055 0.000 1.108 185 Y CA -0.095 57.986 58.100 -0.033 0.000 1.308 185 Y CB 0.394 38.850 38.460 -0.007 0.000 1.216 185 Y HN 0.553 nan 8.280 nan 0.000 0.518 186 K N 5.017 125.048 120.400 -0.614 0.000 2.303 186 K HA 0.504 4.824 4.320 0.001 0.000 0.233 186 K C -1.713 174.557 176.600 -0.549 0.000 1.046 186 K CA -0.809 55.081 56.287 -0.662 0.000 0.895 186 K CB 1.744 33.736 32.500 -0.846 0.000 1.220 186 K HN 0.672 nan 8.250 nan 0.000 0.470 187 Y N -1.978 118.054 120.300 -0.446 0.000 2.656 187 Y HA 0.566 5.117 4.550 0.001 0.000 0.334 187 Y C -1.808 174.070 175.900 -0.037 0.000 1.179 187 Y CA -1.567 56.422 58.100 -0.185 0.000 1.050 187 Y CB 0.636 38.993 38.460 -0.172 0.000 1.308 187 Y HN 0.298 nan 8.280 nan 0.000 0.456 188 L N 2.703 124.088 121.223 0.269 0.000 2.296 188 L HA 0.550 4.891 4.340 0.001 0.000 0.286 188 L C -1.054 175.925 176.870 0.182 0.000 1.023 188 L CA -0.177 54.763 54.840 0.166 0.000 0.812 188 L CB 1.217 43.375 42.059 0.165 0.000 1.223 188 L HN 0.772 nan 8.230 nan 0.000 0.421 189 D N 4.649 125.110 120.400 0.101 0.000 2.477 189 D HA 0.222 4.863 4.640 0.001 0.000 0.239 189 D C -1.249 175.091 176.300 0.066 0.000 1.102 189 D CA -0.044 54.034 54.000 0.129 0.000 0.901 189 D CB 1.166 42.061 40.800 0.158 0.000 1.026 189 D HN 0.358 nan 8.370 nan 0.000 0.515 190 V N 2.368 122.336 119.914 0.090 0.000 2.547 190 V HA 0.865 4.985 4.120 0.001 0.000 0.299 190 V C -0.813 175.370 176.094 0.149 0.000 1.040 190 V CA -0.453 61.908 62.300 0.102 0.000 0.913 190 V CB 1.452 33.341 31.823 0.110 0.000 0.992 190 V HN 0.630 nan 8.190 nan 0.000 0.449 191 A N 6.112 129.019 122.820 0.145 0.000 2.356 191 A HA 0.926 5.247 4.320 0.001 0.000 0.310 191 A C -1.294 176.417 177.584 0.213 0.000 1.075 191 A CA -0.485 51.630 52.037 0.130 0.000 0.746 191 A CB 1.293 20.323 19.000 0.050 0.000 1.221 191 A HN 1.466 nan 8.150 nan 0.000 0.443 192 Y N -0.488 119.821 120.300 0.014 0.000 2.677 192 Y HA 0.886 5.437 4.550 0.001 0.000 0.334 192 Y C -0.124 175.783 175.900 0.012 0.000 1.154 192 Y CA -0.613 57.496 58.100 0.014 0.000 1.070 192 Y CB 0.971 39.441 38.460 0.017 0.000 1.294 192 Y HN 0.842 nan 8.280 nan 0.000 0.475 193 T N -1.902 112.729 114.554 0.128 0.000 2.883 193 T HA 0.600 4.951 4.350 0.001 0.000 0.296 193 T C -1.528 173.254 174.700 0.138 0.000 1.117 193 T CA -0.798 61.321 62.100 0.032 0.000 1.006 193 T CB 1.150 70.033 68.868 0.025 0.000 1.191 193 T HN 0.906 nan 8.240 nan 0.000 0.508 194 c N 2.778 121.427 118.600 0.081 0.000 2.258 194 c HA 0.619 5.189 4.570 0.001 0.000 0.321 194 c C 0.114 174.238 174.090 0.057 0.000 1.168 194 c CA -0.714 55.673 56.329 0.096 0.000 1.531 194 c CB -1.110 41.453 42.510 0.088 0.000 2.095 194 c HN 0.838 nan 8.230 nan 0.000 0.449 195 D N 0.000 120.433 120.400 0.056 0.000 6.856 195 D HA 0.000 4.641 4.640 0.001 0.000 0.175 195 D CA 0.000 54.023 54.000 0.038 0.000 0.868 195 D CB 0.000 40.822 40.800 0.036 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683