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 2hqu_1_C DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQXXXXXXX XXXXF 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.329 176.300 0.049 0.000 1.140 24 M CA 0.000 55.325 55.300 0.041 0.000 0.988 24 M CB 0.000 32.622 32.600 0.036 0.000 1.302 25 Q N 1.264 121.091 119.800 0.045 0.000 2.304 25 Q HA 0.614 4.952 4.340 -0.003 0.000 0.270 25 Q C -1.802 174.222 176.000 0.040 0.000 1.035 25 Q CA -0.525 55.304 55.803 0.043 0.000 0.781 25 Q CB 2.437 31.193 28.738 0.030 0.000 1.261 25 Q HN 0.658 nan 8.270 nan 0.000 0.444 26 L N 3.836 125.079 121.223 0.032 0.000 2.314 26 L HA 0.350 4.688 4.340 -0.003 0.000 0.275 26 L C -0.610 176.289 176.870 0.049 0.000 1.068 26 L CA 0.070 54.917 54.840 0.011 0.000 0.894 26 L CB 0.315 42.327 42.059 -0.078 0.000 1.275 26 L HN 0.407 nan 8.230 nan 0.000 0.432 27 R N 4.630 125.164 120.500 0.056 0.000 2.389 27 R HA 0.541 4.880 4.340 -0.003 0.000 0.295 27 R C -0.789 175.592 176.300 0.135 0.000 1.075 27 R CA 0.129 56.259 56.100 0.050 0.000 1.005 27 R CB 0.617 30.920 30.300 0.005 0.000 0.987 27 R HN 0.616 nan 8.270 nan 0.000 0.452 28 F N -0.230 119.688 119.950 -0.053 0.000 2.643 28 F HA 0.861 5.387 4.527 -0.002 0.000 0.314 28 F C -1.440 174.338 175.800 -0.038 0.000 1.096 28 F CA -1.284 56.689 58.000 -0.045 0.000 0.953 28 F CB 1.605 40.572 39.000 -0.056 0.000 1.345 28 F HN 0.505 nan 8.300 nan 0.000 0.468 29 A N 2.329 125.143 122.820 -0.011 0.000 2.475 29 A HA 0.760 5.078 4.320 -0.003 0.000 0.301 29 A C -1.028 176.617 177.584 0.102 0.000 1.059 29 A CA -1.191 50.773 52.037 -0.122 0.000 0.710 29 A CB 1.534 20.477 19.000 -0.094 0.000 1.288 29 A HN 0.837 nan 8.150 nan 0.000 0.408 30 R N 1.198 121.734 120.500 0.060 0.000 2.490 30 R HA 0.388 4.727 4.340 -0.003 0.000 0.278 30 R C -0.126 176.210 176.300 0.060 0.000 1.069 30 R CA -0.350 55.821 56.100 0.117 0.000 1.080 30 R CB 0.642 30.994 30.300 0.087 0.000 1.030 30 R HN 0.694 nan 8.270 nan 0.000 0.491 31 L N 0.390 121.658 121.223 0.075 0.000 2.616 31 L HA 0.108 4.446 4.340 -0.003 0.000 0.229 31 L C 0.466 177.370 176.870 0.057 0.000 1.110 31 L CA 0.091 54.967 54.840 0.061 0.000 0.884 31 L CB 0.241 42.348 42.059 0.080 0.000 1.115 31 L HN 0.741 nan 8.230 nan 0.000 0.481 32 S N -3.082 112.643 115.700 0.041 0.000 2.636 32 S HA 0.413 4.881 4.470 -0.003 0.000 0.268 32 S C 0.429 174.966 174.600 -0.105 0.000 1.159 32 S CA -0.042 58.149 58.200 -0.014 0.000 0.815 32 S CB 1.462 64.703 63.200 0.069 0.000 1.130 32 S HN -0.055 nan 8.310 nan 0.000 0.471 33 E N 0.097 120.141 120.200 -0.259 0.000 2.265 33 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 33 E C 1.538 177.957 176.600 -0.303 0.000 0.996 33 E CA 1.846 58.069 56.400 -0.294 0.000 0.832 33 E CB -1.274 28.220 29.700 -0.342 0.000 0.756 33 E HN 0.742 nan 8.360 nan 0.000 0.491 34 H N -0.023 118.980 119.070 -0.112 0.000 2.495 34 H HA 0.371 4.925 4.556 -0.003 0.000 0.287 34 H C 1.512 176.751 175.328 -0.147 0.000 1.033 34 H CA 0.570 56.505 56.048 -0.188 0.000 1.307 34 H CB -0.569 28.950 29.762 -0.405 0.000 1.401 34 H HN 0.540 nan 8.280 nan 0.000 0.555 35 A N 1.593 124.416 122.820 0.004 0.000 2.425 35 A HA 0.288 4.606 4.320 -0.003 0.000 0.242 35 A C 0.271 177.826 177.584 -0.048 0.000 1.077 35 A CA 0.202 52.245 52.037 0.010 0.000 0.781 35 A CB 0.186 19.223 19.000 0.061 0.000 1.020 35 A HN 0.233 nan 8.150 nan 0.000 0.494 36 T N 1.174 115.663 114.554 -0.109 0.000 2.876 36 T HA 0.593 4.942 4.350 -0.003 0.000 0.289 36 T C 0.148 174.681 174.700 -0.279 0.000 1.014 36 T CA 0.300 62.225 62.100 -0.293 0.000 0.986 36 T CB 1.599 70.004 68.868 -0.771 0.000 1.021 36 T HN 1.195 nan 8.240 nan 0.000 0.458 37 A N 4.372 127.035 122.820 -0.261 0.000 2.548 37 A HA 0.437 4.755 4.320 -0.003 0.000 0.247 37 A C -2.242 175.181 177.584 -0.268 0.000 1.067 37 A CA -0.878 50.911 52.037 -0.415 0.000 0.757 37 A CB -0.712 18.262 19.000 -0.045 0.000 0.996 37 A HN 0.499 nan 8.150 nan 0.000 0.504 38 P HA 0.046 nan 4.420 nan 0.000 0.261 38 P C 0.069 177.485 177.300 0.192 0.000 1.165 38 P CA 0.988 64.070 63.100 -0.030 0.000 0.759 38 P CB 0.345 31.857 31.700 -0.314 0.000 0.772 39 T N 0.815 115.600 114.554 0.385 0.000 2.900 39 T HA 0.590 4.938 4.350 -0.003 0.000 0.295 39 T C -0.524 174.307 174.700 0.218 0.000 1.044 39 T CA -1.182 61.126 62.100 0.347 0.000 0.995 39 T CB 1.787 70.831 68.868 0.293 0.000 1.072 39 T HN 0.154 nan 8.240 nan 0.000 0.473 40 R N 0.264 120.796 120.500 0.054 0.000 2.349 40 R HA 0.586 4.925 4.340 -0.003 0.000 0.299 40 R C 1.654 177.914 176.300 -0.066 0.000 1.027 40 R CA 0.028 56.035 56.100 -0.156 0.000 0.958 40 R CB 0.598 30.689 30.300 -0.349 0.000 1.047 40 R HN 0.967 nan 8.270 nan 0.000 0.468 41 G N 1.042 109.795 108.800 -0.079 0.000 2.471 41 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.219 41 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.219 41 G C -0.310 174.564 174.900 -0.044 0.000 1.125 41 G CA 0.933 46.004 45.100 -0.049 0.000 0.775 41 G HN 0.649 nan 8.290 nan 0.000 0.548 42 S N -3.117 112.544 115.700 -0.066 0.000 2.595 42 S HA 0.611 5.080 4.470 -0.003 0.000 0.270 42 S C 0.840 175.398 174.600 -0.071 0.000 1.145 42 S CA 0.205 58.374 58.200 -0.053 0.000 0.825 42 S CB 1.127 64.300 63.200 -0.044 0.000 1.107 42 S HN 0.720 nan 8.310 nan 0.000 0.461 43 A N 1.114 123.905 122.820 -0.050 0.000 1.940 43 A HA -0.119 4.200 4.320 -0.003 0.000 0.221 43 A C 1.684 179.227 177.584 -0.068 0.000 1.190 43 A CA 1.491 53.499 52.037 -0.049 0.000 0.647 43 A CB -0.581 18.402 19.000 -0.028 0.000 0.821 43 A HN 0.647 nan 8.150 nan 0.000 0.457 44 R N -0.931 119.529 120.500 -0.066 0.000 2.652 44 R HA 0.440 4.778 4.340 -0.003 0.000 0.372 44 R C 0.155 176.402 176.300 -0.088 0.000 1.104 44 R CA 0.374 56.432 56.100 -0.071 0.000 1.072 44 R CB -0.774 29.497 30.300 -0.049 0.000 1.367 44 R HN 0.440 nan 8.270 nan 0.000 0.577 45 A N 0.478 123.230 122.820 -0.114 0.000 2.498 45 A HA 0.375 4.694 4.320 -0.003 0.000 0.239 45 A C 1.410 178.903 177.584 -0.151 0.000 1.068 45 A CA 0.585 52.546 52.037 -0.127 0.000 0.766 45 A CB 0.479 19.392 19.000 -0.144 0.000 1.003 45 A HN 0.391 nan 8.150 nan 0.000 0.497 46 A N 2.543 125.293 122.820 -0.118 0.000 1.968 46 A HA 0.381 4.700 4.320 -0.003 0.000 0.217 46 A C 1.295 178.804 177.584 -0.124 0.000 1.169 46 A CA 1.392 53.364 52.037 -0.108 0.000 0.638 46 A CB -0.498 18.454 19.000 -0.080 0.000 0.812 46 A HN 1.477 nan 8.150 nan 0.000 0.446 47 G N -2.301 106.419 108.800 -0.133 0.000 2.432 47 G HA2 0.509 4.467 3.960 -0.003 0.000 0.331 47 G HA3 0.509 4.467 3.960 -0.003 0.000 0.331 47 G C -1.199 173.612 174.900 -0.149 0.000 1.170 47 G CA -0.549 44.492 45.100 -0.098 0.000 0.943 47 G HN 0.158 nan 8.290 nan 0.000 0.483 48 Y N 1.111 121.379 120.300 -0.053 0.000 2.383 48 Y HA 0.178 4.727 4.550 -0.002 0.000 0.344 48 Y C 0.301 176.160 175.900 -0.069 0.000 0.986 48 Y CA -0.507 57.564 58.100 -0.048 0.000 1.175 48 Y CB 1.071 39.505 38.460 -0.043 0.000 1.152 48 Y HN 0.395 nan 8.280 nan 0.000 0.511 49 D N 3.988 124.419 120.400 0.051 0.000 2.488 49 D HA 0.107 4.745 4.640 -0.003 0.000 0.238 49 D C -0.571 175.681 176.300 -0.080 0.000 1.138 49 D CA 0.566 54.513 54.000 -0.088 0.000 0.873 49 D CB 0.680 41.342 40.800 -0.230 0.000 1.183 49 D HN 0.399 nan 8.370 nan 0.000 0.458 50 L N 2.613 123.763 121.223 -0.121 0.000 2.307 50 L HA 0.374 4.712 4.340 -0.003 0.000 0.284 50 L C -0.364 176.441 176.870 -0.107 0.000 1.023 50 L CA -0.937 53.883 54.840 -0.035 0.000 0.810 50 L CB 0.705 42.758 42.059 -0.009 0.000 1.231 50 L HN 0.309 nan 8.230 nan 0.000 0.423 51 Y N 0.615 120.911 120.300 -0.006 0.000 2.376 51 Y HA 0.298 4.847 4.550 -0.002 0.000 0.325 51 Y C 0.809 176.734 175.900 0.041 0.000 1.199 51 Y CA -0.325 57.785 58.100 0.015 0.000 1.206 51 Y CB 1.768 40.229 38.460 0.002 0.000 1.229 51 Y HN 0.505 nan 8.280 nan 0.000 0.480 52 S N 0.725 116.559 115.700 0.223 0.000 2.545 52 S HA 0.427 4.895 4.470 -0.003 0.000 0.275 52 S C 0.747 175.438 174.600 0.151 0.000 1.299 52 S CA -0.156 58.178 58.200 0.224 0.000 1.048 52 S CB 0.738 64.104 63.200 0.278 0.000 0.938 52 S HN 0.831 nan 8.310 nan 0.000 0.496 53 A N 4.147 127.034 122.820 0.112 0.000 2.178 53 A HA 0.384 4.702 4.320 -0.003 0.000 0.211 53 A C -0.287 176.865 177.584 -0.720 0.000 1.157 53 A CA 0.396 52.313 52.037 -0.199 0.000 0.780 53 A CB -0.098 18.799 19.000 -0.170 0.000 0.828 53 A HN 0.824 nan 8.150 nan 0.000 0.476 54 Y N -1.463 118.817 120.300 -0.033 0.000 2.689 54 Y HA 0.445 4.993 4.550 -0.003 0.000 0.333 54 Y C -1.182 174.528 175.900 -0.318 0.000 1.190 54 Y CA -1.756 56.179 58.100 -0.274 0.000 1.063 54 Y CB 0.782 38.956 38.460 -0.478 0.000 1.294 54 Y HN -0.064 nan 8.280 nan 0.000 0.466 55 D N 0.914 121.201 120.400 -0.189 0.000 2.308 55 D HA 0.253 4.892 4.640 -0.003 0.000 0.251 55 D C -1.305 174.743 176.300 -0.420 0.000 1.127 55 D CA 0.285 54.173 54.000 -0.186 0.000 0.876 55 D CB 0.333 41.068 40.800 -0.108 0.000 1.176 55 D HN 0.299 nan 8.370 nan 0.000 0.446 56 Y N 0.080 120.405 120.300 0.043 0.000 2.446 56 Y HA 0.378 4.927 4.550 -0.002 0.000 0.345 56 Y C 0.534 176.445 175.900 0.017 0.000 0.984 56 Y CA -0.907 57.216 58.100 0.037 0.000 1.058 56 Y CB 1.919 40.418 38.460 0.064 0.000 1.220 56 Y HN 0.042 nan 8.280 nan 0.000 0.455 57 T N 5.006 119.652 114.554 0.154 0.000 2.801 57 T HA 0.331 4.680 4.350 -0.003 0.000 0.306 57 T C -0.725 174.050 174.700 0.126 0.000 1.020 57 T CA -0.379 61.782 62.100 0.101 0.000 0.948 57 T CB 0.237 69.135 68.868 0.049 0.000 0.962 57 T HN 0.400 nan 8.240 nan 0.000 0.465 58 I N 6.135 126.792 120.570 0.146 0.000 2.328 58 I HA 0.397 4.565 4.170 -0.003 0.000 0.287 58 I C -2.522 173.653 176.117 0.097 0.000 1.012 58 I CA -2.883 58.490 61.300 0.121 0.000 1.195 58 I CB 1.566 39.640 38.000 0.124 0.000 1.350 58 I HN 0.294 nan 8.210 nan 0.000 0.464 59 P HA 0.192 nan 4.420 nan 0.000 0.271 59 P C -2.609 174.710 177.300 0.032 0.000 1.233 59 P CA -1.043 62.084 63.100 0.045 0.000 0.789 59 P CB -0.358 31.359 31.700 0.028 0.000 0.951 60 P HA -0.034 nan 4.420 nan 0.000 0.265 60 P C 0.298 177.594 177.300 -0.008 0.000 1.193 60 P CA 0.545 63.659 63.100 0.022 0.000 0.765 60 P CB 0.025 31.749 31.700 0.040 0.000 0.823 61 M N -1.761 117.817 119.600 -0.037 0.000 2.818 61 M HA -0.172 4.306 4.480 -0.003 0.000 0.194 61 M C 0.010 176.261 176.300 -0.082 0.000 0.586 61 M CA 1.327 56.604 55.300 -0.039 0.000 0.664 61 M CB -2.240 30.359 32.600 -0.002 0.000 2.418 61 M HN 0.451 nan 8.290 nan 0.000 0.517 62 E N 1.130 121.273 120.200 -0.094 0.000 2.303 62 E HA 0.742 5.090 4.350 -0.003 0.000 0.254 62 E C 0.305 176.851 176.600 -0.090 0.000 0.979 62 E CA -0.610 55.745 56.400 -0.076 0.000 0.843 62 E CB 1.606 31.291 29.700 -0.025 0.000 1.245 62 E HN 0.468 nan 8.360 nan 0.000 0.413 63 K N -0.983 119.401 120.400 -0.028 0.000 2.422 63 K HA 0.847 5.165 4.320 -0.003 0.000 0.251 63 K C -1.221 175.386 176.600 0.012 0.000 0.933 63 K CA -1.086 55.233 56.287 0.053 0.000 0.798 63 K CB 2.218 34.800 32.500 0.136 0.000 1.238 63 K HN 0.377 nan 8.250 nan 0.000 0.428 64 A N 1.958 124.756 122.820 -0.038 0.000 2.393 64 A HA 0.496 4.815 4.320 -0.003 0.000 0.306 64 A C -0.869 176.612 177.584 -0.171 0.000 1.050 64 A CA -0.897 51.078 52.037 -0.103 0.000 0.724 64 A CB 1.676 20.574 19.000 -0.171 0.000 1.248 64 A HN 0.451 nan 8.150 nan 0.000 0.424 65 V N 3.279 123.111 119.914 -0.137 0.000 2.370 65 V HA 0.149 4.267 4.120 -0.003 0.000 0.257 65 V C 0.226 176.173 176.094 -0.245 0.000 1.064 65 V CA -0.173 62.040 62.300 -0.144 0.000 0.975 65 V CB 0.577 32.369 31.823 -0.051 0.000 1.067 65 V HN 0.594 nan 8.190 nan 0.000 0.485 66 V N 6.839 126.535 119.914 -0.363 0.000 2.530 66 V HA 0.236 4.355 4.120 -0.003 0.000 0.282 66 V C 0.564 176.643 176.094 -0.026 0.000 1.048 66 V CA -0.538 61.472 62.300 -0.483 0.000 0.997 66 V CB 1.308 32.844 31.823 -0.478 0.000 0.987 66 V HN 0.752 nan 8.190 nan 0.000 0.477 67 K N 2.857 123.405 120.400 0.247 0.000 2.183 67 K HA 0.299 4.617 4.320 -0.003 0.000 0.274 67 K C 1.029 177.794 176.600 0.274 0.000 1.009 67 K CA -0.087 56.366 56.287 0.276 0.000 0.888 67 K CB 1.495 34.207 32.500 0.353 0.000 1.078 67 K HN 0.837 nan 8.250 nan 0.000 0.459 68 T N -2.098 112.569 114.554 0.189 0.000 3.043 68 T HA -0.050 4.298 4.350 -0.003 0.000 0.263 68 T C 0.263 175.054 174.700 0.151 0.000 1.094 68 T CA 0.294 62.487 62.100 0.154 0.000 1.127 68 T CB -0.153 68.781 68.868 0.108 0.000 0.905 68 T HN 0.664 nan 8.240 nan 0.000 0.490 69 D N 1.182 121.695 120.400 0.187 0.000 2.911 69 D HA -0.135 4.504 4.640 -0.003 0.000 0.227 69 D C -0.084 176.298 176.300 0.137 0.000 1.164 69 D CA 1.162 55.265 54.000 0.172 0.000 0.782 69 D CB -1.811 39.092 40.800 0.171 0.000 1.094 69 D HN 0.899 nan 8.370 nan 0.000 0.425 70 I N -2.558 118.092 120.570 0.134 0.000 2.646 70 I HA 0.536 4.704 4.170 -0.003 0.000 0.299 70 I C -0.146 176.047 176.117 0.127 0.000 1.036 70 I CA -1.059 60.332 61.300 0.151 0.000 1.074 70 I CB 1.855 39.939 38.000 0.140 0.000 1.258 70 I HN -0.156 nan 8.210 nan 0.000 0.430 71 Q N 6.075 125.942 119.800 0.112 0.000 2.226 71 Q HA 0.783 5.121 4.340 -0.003 0.000 0.256 71 Q C -0.716 175.352 176.000 0.114 0.000 0.962 71 Q CA -0.881 54.956 55.803 0.055 0.000 0.887 71 Q CB 2.634 31.354 28.738 -0.031 0.000 1.282 71 Q HN 0.823 nan 8.270 nan 0.000 0.449 72 I N -2.541 118.091 120.570 0.103 0.000 2.785 72 I HA 0.880 5.048 4.170 -0.003 0.000 0.302 72 I C -1.234 174.936 176.117 0.089 0.000 1.069 72 I CA -1.453 59.920 61.300 0.122 0.000 1.045 72 I CB 2.390 40.456 38.000 0.110 0.000 1.236 72 I HN 0.691 nan 8.210 nan 0.000 0.429 73 A N 6.077 128.944 122.820 0.078 0.000 2.399 73 A HA 0.687 5.005 4.320 -0.003 0.000 0.327 73 A C -0.519 177.103 177.584 0.065 0.000 1.367 73 A CA -0.494 51.580 52.037 0.062 0.000 0.842 73 A CB 0.162 19.183 19.000 0.035 0.000 1.142 73 A HN 0.723 nan 8.150 nan 0.000 0.495 74 L N 2.927 124.199 121.223 0.081 0.000 2.461 74 L HA 0.246 4.585 4.340 -0.003 0.000 0.272 74 L C -1.833 175.081 176.870 0.072 0.000 1.197 74 L CA -1.401 53.486 54.840 0.078 0.000 0.836 74 L CB 0.220 42.341 42.059 0.103 0.000 1.105 74 L HN 0.422 nan 8.230 nan 0.000 0.477 75 P HA -0.027 nan 4.420 nan 0.000 0.267 75 P C -0.300 177.048 177.300 0.080 0.000 1.201 75 P CA -0.071 63.066 63.100 0.062 0.000 0.775 75 P CB 0.493 32.227 31.700 0.058 0.000 0.854 76 S N 0.956 116.698 115.700 0.071 0.000 2.558 76 S HA 0.283 4.751 4.470 -0.003 0.000 0.287 76 S C 1.403 176.083 174.600 0.133 0.000 1.321 76 S CA 1.218 59.468 58.200 0.085 0.000 1.048 76 S CB -0.925 62.310 63.200 0.058 0.000 0.844 76 S HN 0.895 nan 8.310 nan 0.000 0.512 77 G N 1.474 110.409 108.800 0.226 0.000 2.160 77 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.251 77 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.251 77 G C 0.282 175.309 174.900 0.212 0.000 1.008 77 G CA 0.276 45.550 45.100 0.290 0.000 0.724 77 G HN 1.690 nan 8.290 nan 0.000 0.514 78 C N -1.955 117.486 119.300 0.235 0.000 3.332 78 C HA 0.989 5.448 4.460 -0.003 0.000 0.329 78 C C -0.565 174.574 174.990 0.248 0.000 1.434 78 C CA -1.070 58.038 59.018 0.150 0.000 1.314 78 C CB 1.355 29.121 27.740 0.043 0.000 1.664 78 C HN 1.680 nan 8.230 nan 0.000 0.457 79 Y N -0.221 120.107 120.300 0.047 0.000 2.609 79 Y HA 0.806 5.354 4.550 -0.003 0.000 0.342 79 Y C -0.210 175.712 175.900 0.036 0.000 1.058 79 Y CA -0.605 57.528 58.100 0.055 0.000 1.055 79 Y CB 1.139 39.618 38.460 0.031 0.000 1.292 79 Y HN 1.239 nan 8.280 nan 0.000 0.476 80 G N 2.374 111.156 108.800 -0.031 0.000 2.329 80 G HA2 0.454 4.413 3.960 -0.003 0.000 0.309 80 G HA3 0.454 4.413 3.960 -0.003 0.000 0.309 80 G C -1.255 173.574 174.900 -0.117 0.000 1.110 80 G CA -1.073 43.955 45.100 -0.120 0.000 0.923 80 G HN 0.845 nan 8.290 nan 0.000 0.430 81 R N 2.975 123.299 120.500 -0.293 0.000 2.221 81 R HA 0.400 4.738 4.340 -0.003 0.000 0.327 81 R C -0.539 175.740 176.300 -0.035 0.000 1.033 81 R CA -0.515 55.535 56.100 -0.083 0.000 0.887 81 R CB 1.015 31.234 30.300 -0.134 0.000 1.057 81 R HN 0.260 nan 8.270 nan 0.000 0.455 82 V N 4.522 124.438 119.914 0.002 0.000 2.455 82 V HA 0.431 4.550 4.120 -0.003 0.000 0.273 82 V C 0.353 176.422 176.094 -0.042 0.000 1.045 82 V CA -0.186 62.096 62.300 -0.031 0.000 0.976 82 V CB 0.739 32.533 31.823 -0.047 0.000 0.993 82 V HN 0.924 nan 8.190 nan 0.000 0.475 83 A N 7.839 130.629 122.820 -0.051 0.000 2.384 83 A HA 1.006 5.325 4.320 -0.003 0.000 0.312 83 A C -2.902 174.645 177.584 -0.062 0.000 1.113 83 A CA -1.996 50.011 52.037 -0.050 0.000 0.779 83 A CB 1.931 20.905 19.000 -0.043 0.000 1.307 83 A HN 0.622 nan 8.150 nan 0.000 0.436 84 P HA 0.385 nan 4.420 nan 0.000 0.281 84 P C -0.820 176.453 177.300 -0.046 0.000 1.249 84 P CA -0.507 62.557 63.100 -0.060 0.000 0.810 84 P CB 0.637 32.313 31.700 -0.039 0.000 1.008 85 R N 0.810 121.281 120.500 -0.049 0.000 2.539 85 R HA 0.168 4.506 4.340 -0.003 0.000 0.275 85 R C 1.413 177.705 176.300 -0.013 0.000 1.077 85 R CA -0.048 56.031 56.100 -0.034 0.000 1.097 85 R CB 0.307 30.586 30.300 -0.034 0.000 1.018 85 R HN 0.578 nan 8.270 nan 0.000 0.483 86 S N 1.211 116.906 115.700 -0.007 0.000 2.414 86 S HA -0.067 4.401 4.470 -0.003 0.000 0.227 86 S C 1.904 176.515 174.600 0.017 0.000 1.022 86 S CA 0.661 58.862 58.200 0.002 0.000 0.958 86 S CB -0.086 63.110 63.200 -0.007 0.000 0.797 86 S HN 0.765 nan 8.310 nan 0.000 0.493 87 G N 2.148 110.965 108.800 0.027 0.000 2.402 87 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.216 87 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.216 87 G C 1.449 176.414 174.900 0.108 0.000 1.162 87 G CA 0.825 45.959 45.100 0.057 0.000 0.777 87 G HN 0.492 nan 8.290 nan 0.000 0.539 88 L N 0.519 121.802 121.223 0.101 0.000 2.093 88 L HA 0.005 4.343 4.340 -0.003 0.000 0.208 88 L C 3.403 180.341 176.870 0.112 0.000 1.085 88 L CA 0.867 55.788 54.840 0.134 0.000 0.755 88 L CB -0.426 41.640 42.059 0.011 0.000 0.904 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 A N 0.296 123.155 122.820 0.066 0.000 1.845 89 A HA -0.182 4.136 4.320 -0.003 0.000 0.215 89 A C 2.508 180.130 177.584 0.065 0.000 1.195 89 A CA 1.891 53.980 52.037 0.086 0.000 0.616 89 A CB -0.847 18.188 19.000 0.059 0.000 0.832 89 A HN 0.378 nan 8.150 nan 0.000 0.443 90 A N -0.843 121.991 122.820 0.022 0.000 1.969 90 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 90 A C 2.111 179.671 177.584 -0.039 0.000 1.169 90 A CA 1.819 53.839 52.037 -0.028 0.000 0.635 90 A CB -0.289 18.696 19.000 -0.025 0.000 0.810 90 A HN 0.556 nan 8.150 nan 0.000 0.445 91 K N -2.297 118.103 120.400 -0.001 0.000 2.276 91 K HA 0.098 4.416 4.320 -0.003 0.000 0.198 91 K C 1.004 177.474 176.600 -0.216 0.000 1.052 91 K CA 1.012 57.238 56.287 -0.101 0.000 0.984 91 K CB 0.094 32.550 32.500 -0.074 0.000 0.836 91 K HN 0.637 nan 8.250 nan 0.000 0.490 92 H N -2.026 117.124 119.070 0.134 0.000 3.058 92 H HA 0.177 4.731 4.556 -0.002 0.000 0.266 92 H C -0.793 174.697 175.328 0.270 0.000 1.135 92 H CA -0.205 55.966 56.048 0.204 0.000 1.174 92 H CB 0.728 30.657 29.762 0.277 0.000 1.581 92 H HN -0.019 nan 8.280 nan 0.000 0.553 93 F N 0.839 120.864 119.950 0.124 0.000 2.999 93 F HA -0.206 4.320 4.527 -0.002 0.000 0.291 93 F C -0.945 174.919 175.800 0.107 0.000 0.824 93 F CA -0.295 57.786 58.000 0.135 0.000 1.255 93 F CB -1.547 37.554 39.000 0.168 0.000 1.333 93 F HN -0.021 nan 8.300 nan 0.000 0.502 94 I N 1.102 121.780 120.570 0.181 0.000 2.428 94 I HA 0.290 4.458 4.170 -0.003 0.000 0.289 94 I C 0.651 176.775 176.117 0.012 0.000 1.019 94 I CA 0.099 61.343 61.300 -0.093 0.000 1.351 94 I CB 1.198 38.943 38.000 -0.425 0.000 1.412 94 I HN 0.081 nan 8.210 nan 0.000 0.513 95 D N 4.420 124.792 120.400 -0.047 0.000 2.533 95 D HA 0.599 5.237 4.640 -0.003 0.000 0.247 95 D C -1.284 174.861 176.300 -0.257 0.000 1.056 95 D CA -0.362 53.645 54.000 0.011 0.000 1.054 95 D CB 2.438 43.445 40.800 0.343 0.000 1.400 95 D HN 0.114 nan 8.370 nan 0.000 0.533 96 V N 1.316 121.072 119.914 -0.264 0.000 2.444 96 V HA 0.717 4.836 4.120 -0.003 0.000 0.294 96 V C 0.877 176.666 176.094 -0.509 0.000 1.022 96 V CA -0.548 61.499 62.300 -0.422 0.000 0.850 96 V CB 1.242 32.925 31.823 -0.233 0.000 0.992 96 V HN 0.623 nan 8.190 nan 0.000 0.426 97 G N 2.655 110.881 108.800 -0.956 0.000 2.557 97 G HA2 0.670 4.628 3.960 -0.003 0.000 0.292 97 G HA3 0.670 4.628 3.960 -0.003 0.000 0.292 97 G C 0.577 175.332 174.900 -0.241 0.000 1.237 97 G CA 0.464 45.200 45.100 -0.607 0.000 0.978 97 G HN 1.574 nan 8.290 nan 0.000 0.498 98 A N -1.058 121.725 122.820 -0.062 0.000 5.218 98 A HA 0.234 4.552 4.320 -0.003 0.000 0.318 98 A C 2.416 179.971 177.584 -0.049 0.000 1.887 98 A CA 3.234 55.243 52.037 -0.047 0.000 0.712 98 A CB -1.491 17.468 19.000 -0.069 0.000 1.343 98 A HN 2.925 nan 8.150 nan 0.000 0.377 99 G N -3.673 105.092 108.800 -0.060 0.000 2.157 99 G HA2 0.077 4.035 3.960 -0.003 0.000 0.248 99 G HA3 0.077 4.035 3.960 -0.003 0.000 0.248 99 G C 0.440 175.372 174.900 0.053 0.000 0.979 99 G CA 0.810 45.894 45.100 -0.026 0.000 0.650 99 G HN 2.029 nan 8.290 nan 0.000 0.529 100 V N 3.050 122.982 119.914 0.030 0.000 2.338 100 V HA 0.374 4.492 4.120 -0.003 0.000 0.255 100 V C 0.515 176.639 176.094 0.049 0.000 1.082 100 V CA -0.647 61.692 62.300 0.065 0.000 0.951 100 V CB 0.755 32.505 31.823 -0.121 0.000 1.102 100 V HN 0.267 nan 8.190 nan 0.000 0.489 101 I N 4.060 124.735 120.570 0.175 0.000 2.301 101 I HA 0.336 4.504 4.170 -0.003 0.000 0.292 101 I C 0.510 176.747 176.117 0.199 0.000 1.046 101 I CA -0.401 60.959 61.300 0.100 0.000 1.282 101 I CB 0.726 38.791 38.000 0.108 0.000 1.409 101 I HN 0.496 nan 8.210 nan 0.000 0.484 102 D N 5.506 125.986 120.400 0.133 0.000 2.341 102 D HA 0.026 4.664 4.640 -0.003 0.000 0.245 102 D C 1.069 177.506 176.300 0.228 0.000 1.106 102 D CA -0.207 53.904 54.000 0.185 0.000 0.905 102 D CB 1.805 42.684 40.800 0.133 0.000 1.202 102 D HN 0.527 nan 8.370 nan 0.000 0.426 103 E N 0.625 120.965 120.200 0.232 0.000 2.171 103 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 103 E C 0.747 177.432 176.600 0.142 0.000 0.997 103 E CA 1.206 57.718 56.400 0.188 0.000 0.810 103 E CB 0.242 30.059 29.700 0.195 0.000 0.738 103 E HN 0.441 nan 8.360 nan 0.000 0.467 104 D N -1.036 119.448 120.400 0.141 0.000 2.339 104 D HA -0.125 4.513 4.640 -0.003 0.000 0.217 104 D C 0.029 176.421 176.300 0.153 0.000 1.050 104 D CA -0.199 53.867 54.000 0.110 0.000 0.856 104 D CB -0.584 40.260 40.800 0.074 0.000 0.922 104 D HN 0.129 nan 8.370 nan 0.000 0.518 105 Y N 1.720 122.053 120.300 0.055 0.000 2.402 105 Y HA 0.302 4.851 4.550 -0.002 0.000 0.333 105 Y C 0.697 176.626 175.900 0.048 0.000 1.076 105 Y CA -0.414 57.716 58.100 0.050 0.000 1.299 105 Y CB 0.748 39.242 38.460 0.058 0.000 1.197 105 Y HN -0.268 nan 8.280 nan 0.000 0.517 106 R N 4.192 124.427 120.500 -0.441 0.000 2.596 106 R HA 0.280 4.618 4.340 -0.003 0.000 0.369 106 R C 0.411 176.375 176.300 -0.560 0.000 1.042 106 R CA 0.238 56.114 56.100 -0.374 0.000 1.120 106 R CB 0.459 30.656 30.300 -0.171 0.000 1.353 106 R HN 0.858 nan 8.270 nan 0.000 0.564 107 G N 0.392 108.435 108.800 -1.261 0.000 2.532 107 G HA2 0.043 4.002 3.960 -0.003 0.000 0.291 107 G HA3 0.043 4.002 3.960 -0.003 0.000 0.291 107 G C -0.245 174.437 174.900 -0.363 0.000 1.349 107 G CA -0.436 44.193 45.100 -0.784 0.000 1.038 107 G HN 0.065 nan 8.290 nan 0.000 0.518 108 N N -0.416 118.286 118.700 0.003 0.000 2.468 108 N HA 0.043 4.782 4.740 -0.003 0.000 0.265 108 N C 0.041 175.749 175.510 0.331 0.000 1.199 108 N CA -0.121 53.023 53.050 0.156 0.000 0.928 108 N CB 0.923 39.502 38.487 0.154 0.000 1.059 108 N HN 0.058 nan 8.380 nan 0.000 0.467 109 V N 2.828 122.912 119.914 0.283 0.000 2.470 109 V HA 0.365 4.484 4.120 -0.003 0.000 0.276 109 V C 1.173 177.357 176.094 0.151 0.000 1.040 109 V CA -0.329 62.128 62.300 0.262 0.000 1.008 109 V CB 0.626 32.561 31.823 0.187 0.000 0.990 109 V HN 0.718 nan 8.190 nan 0.000 0.477 110 G N 3.790 112.645 108.800 0.092 0.000 2.416 110 G HA2 0.584 4.543 3.960 -0.003 0.000 0.329 110 G HA3 0.584 4.543 3.960 -0.003 0.000 0.329 110 G C -1.076 173.807 174.900 -0.028 0.000 1.173 110 G CA -0.469 44.652 45.100 0.035 0.000 0.929 110 G HN 0.525 nan 8.290 nan 0.000 0.475 111 V N 2.284 122.161 119.914 -0.062 0.000 2.347 111 V HA 0.234 4.352 4.120 -0.003 0.000 0.280 111 V C 0.038 176.023 176.094 -0.181 0.000 1.021 111 V CA -0.616 61.614 62.300 -0.115 0.000 0.847 111 V CB 1.529 33.289 31.823 -0.105 0.000 0.990 111 V HN 0.523 nan 8.190 nan 0.000 0.444 112 V N 7.327 127.109 119.914 -0.220 0.000 2.356 112 V HA 0.321 4.439 4.120 -0.003 0.000 0.258 112 V C 0.125 175.914 176.094 -0.509 0.000 1.065 112 V CA -0.139 61.985 62.300 -0.292 0.000 0.935 112 V CB 0.555 32.231 31.823 -0.246 0.000 1.061 112 V HN 0.584 nan 8.190 nan 0.000 0.484 113 L N 5.611 126.589 121.223 -0.408 0.000 2.307 113 L HA 0.597 4.936 4.340 -0.003 0.000 0.282 113 L C -0.545 176.133 176.870 -0.321 0.000 1.051 113 L CA -0.210 54.368 54.840 -0.437 0.000 0.804 113 L CB 1.451 43.326 42.059 -0.308 0.000 1.197 113 L HN 0.461 nan 8.230 nan 0.000 0.431 114 F N 1.762 121.480 119.950 -0.387 0.000 2.426 114 F HA 0.264 4.789 4.527 -0.003 0.000 0.348 114 F C 0.334 175.673 175.800 -0.768 0.000 1.124 114 F CA -0.965 56.642 58.000 -0.655 0.000 1.008 114 F CB 1.506 39.945 39.000 -0.936 0.000 1.139 114 F HN 0.453 nan 8.300 nan 0.000 0.452 115 N N 4.361 122.800 118.700 -0.435 0.000 2.500 115 N HA 0.273 5.012 4.740 -0.003 0.000 0.236 115 N C -1.116 174.125 175.510 -0.448 0.000 1.022 115 N CA -0.191 52.651 53.050 -0.346 0.000 0.935 115 N CB 0.204 38.619 38.487 -0.120 0.000 1.147 115 N HN 0.217 nan 8.380 nan 0.000 0.512 116 F N 1.702 121.470 119.950 -0.304 0.000 2.403 116 F HA 0.696 5.223 4.527 0.000 0.000 0.326 116 F C 1.668 177.135 175.800 -0.554 0.000 1.099 116 F CA 0.020 57.627 58.000 -0.656 0.000 1.036 116 F CB 0.264 38.421 39.000 -1.405 0.000 1.336 116 F HN 0.573 nan 8.300 nan 0.000 0.497 117 G N -0.404 108.224 108.800 -0.287 0.000 2.915 117 G HA2 0.197 4.156 3.960 -0.003 0.000 0.337 117 G HA3 0.197 4.156 3.960 -0.003 0.000 0.337 117 G C -0.095 174.876 174.900 0.118 0.000 1.477 117 G CA -0.398 44.768 45.100 0.110 0.000 0.916 117 G HN 0.874 nan 8.290 nan 0.000 0.550 118 K N -0.612 119.877 120.400 0.149 0.000 2.476 118 K HA 0.683 5.001 4.320 -0.003 0.000 0.263 118 K C 1.403 178.079 176.600 0.127 0.000 1.086 118 K CA 2.094 58.449 56.287 0.112 0.000 0.880 118 K CB -0.822 31.739 32.500 0.101 0.000 1.128 118 K HN 2.470 nan 8.250 nan 0.000 0.497 119 E N -2.376 117.890 120.200 0.110 0.000 3.221 119 E HA -0.095 4.254 4.350 -0.003 0.000 0.267 119 E C -0.305 176.362 176.600 0.112 0.000 1.421 119 E CA 1.809 58.280 56.400 0.118 0.000 1.922 119 E CB -1.587 28.211 29.700 0.163 0.000 2.010 119 E HN 1.815 nan 8.360 nan 0.000 0.520 120 K N -0.290 120.192 120.400 0.138 0.000 2.560 120 K HA 0.432 4.751 4.320 -0.003 0.000 0.276 120 K C -1.627 175.062 176.600 0.149 0.000 1.025 120 K CA 0.093 56.455 56.287 0.124 0.000 0.974 120 K CB 0.288 32.833 32.500 0.074 0.000 1.347 120 K HN 0.859 nan 8.250 nan 0.000 0.447 121 F N 2.767 122.729 119.950 0.020 0.000 2.467 121 F HA 0.547 5.073 4.527 -0.002 0.000 0.362 121 F C 0.567 176.365 175.800 -0.003 0.000 1.090 121 F CA 0.095 58.089 58.000 -0.009 0.000 1.202 121 F CB 1.187 40.170 39.000 -0.028 0.000 1.113 121 F HN 0.739 nan 8.300 nan 0.000 0.541 122 E N 4.560 124.392 120.200 -0.615 0.000 2.092 122 E HA 0.375 4.724 4.350 -0.003 0.000 0.271 122 E C -1.388 174.936 176.600 -0.460 0.000 0.919 122 E CA -0.418 55.760 56.400 -0.369 0.000 0.760 122 E CB 1.281 30.820 29.700 -0.268 0.000 1.106 122 E HN 0.369 nan 8.360 nan 0.000 0.408 123 V N 3.857 123.704 119.914 -0.112 0.000 2.370 123 V HA 0.365 4.483 4.120 -0.003 0.000 0.279 123 V C 0.144 176.265 176.094 0.045 0.000 1.029 123 V CA -0.798 61.516 62.300 0.025 0.000 0.870 123 V CB 1.378 33.382 31.823 0.302 0.000 0.984 123 V HN 0.321 nan 8.190 nan 0.000 0.451 124 K N 2.094 122.497 120.400 0.005 0.000 2.098 124 K HA 0.365 4.684 4.320 -0.003 0.000 0.258 124 K C 0.051 176.679 176.600 0.048 0.000 0.973 124 K CA -0.845 55.448 56.287 0.009 0.000 0.898 124 K CB 1.888 34.378 32.500 -0.016 0.000 1.057 124 K HN 0.640 nan 8.250 nan 0.000 0.447 125 K N 0.261 120.669 120.400 0.014 0.000 2.491 125 K HA 0.169 4.488 4.320 -0.003 0.000 0.279 125 K C 1.224 177.856 176.600 0.053 0.000 1.026 125 K CA 1.409 57.701 56.287 0.008 0.000 1.070 125 K CB -0.417 32.044 32.500 -0.064 0.000 0.887 125 K HN 1.254 nan 8.250 nan 0.000 0.481 126 G N 2.762 111.628 108.800 0.110 0.000 2.176 126 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.232 126 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.232 126 G C -0.376 174.691 174.900 0.279 0.000 0.986 126 G CA 0.107 45.322 45.100 0.192 0.000 0.643 126 G HN 0.750 nan 8.290 nan 0.000 0.522 127 D N 0.580 121.082 120.400 0.170 0.000 2.348 127 D HA 0.432 5.071 4.640 -0.003 0.000 0.253 127 D C 0.956 177.269 176.300 0.022 0.000 1.161 127 D CA -0.123 53.937 54.000 0.099 0.000 0.876 127 D CB 0.540 41.390 40.800 0.084 0.000 1.160 127 D HN 0.258 nan 8.370 nan 0.000 0.459 128 R N 2.464 122.881 120.500 -0.138 0.000 2.387 128 R HA 0.052 4.391 4.340 -0.003 0.000 0.321 128 R C 1.060 177.288 176.300 -0.120 0.000 1.174 128 R CA -0.128 55.785 56.100 -0.310 0.000 1.002 128 R CB 0.146 30.185 30.300 -0.434 0.000 1.028 128 R HN 0.430 nan 8.270 nan 0.000 0.482 129 I N -0.917 119.609 120.570 -0.074 0.000 3.956 129 I HA 0.397 4.566 4.170 -0.003 0.000 0.333 129 I C 0.321 176.389 176.117 -0.081 0.000 1.302 129 I CA -0.374 60.908 61.300 -0.030 0.000 1.122 129 I CB -0.637 37.379 38.000 0.026 0.000 1.013 129 I HN 0.366 nan 8.210 nan 0.000 0.405 130 A N 1.111 123.873 122.820 -0.096 0.000 2.483 130 A HA 0.760 5.079 4.320 -0.003 0.000 0.306 130 A C -1.541 175.991 177.584 -0.086 0.000 1.137 130 A CA -0.337 51.645 52.037 -0.092 0.000 0.626 130 A CB 0.856 19.800 19.000 -0.093 0.000 1.352 130 A HN 0.449 nan 8.150 nan 0.000 0.508 131 Q N -0.133 119.628 119.800 -0.065 0.000 2.462 131 Q HA 0.756 5.095 4.340 -0.003 0.000 0.285 131 Q C -2.005 173.982 176.000 -0.023 0.000 1.035 131 Q CA -0.816 54.961 55.803 -0.043 0.000 0.799 131 Q CB 2.021 30.727 28.738 -0.054 0.000 1.452 131 Q HN 0.801 nan 8.270 nan 0.000 0.404 132 L N 3.118 124.352 121.223 0.017 0.000 2.356 132 L HA 0.623 4.961 4.340 -0.003 0.000 0.277 132 L C -1.513 175.373 176.870 0.028 0.000 0.996 132 L CA -0.826 54.026 54.840 0.019 0.000 0.822 132 L CB 1.534 43.618 42.059 0.041 0.000 1.256 132 L HN 0.803 nan 8.230 nan 0.000 0.413 133 I N 3.737 124.279 120.570 -0.046 0.000 2.465 133 I HA 0.283 4.451 4.170 -0.003 0.000 0.291 133 I C -0.253 175.776 176.117 -0.147 0.000 1.014 133 I CA -0.600 60.652 61.300 -0.079 0.000 1.093 133 I CB 2.119 40.051 38.000 -0.112 0.000 1.267 133 I HN 0.508 nan 8.210 nan 0.000 0.431 134 C N 4.984 124.227 119.300 -0.095 0.000 2.145 134 C HA 0.188 4.647 4.460 -0.003 0.000 0.374 134 C C 0.550 175.435 174.990 -0.175 0.000 1.035 134 C CA -0.791 58.155 59.018 -0.120 0.000 1.431 134 C CB -1.675 26.054 27.740 -0.018 0.000 1.789 134 C HN 0.546 nan 8.230 nan 0.000 0.483 135 E N 2.457 122.446 120.200 -0.351 0.000 2.217 135 E HA 0.093 4.442 4.350 -0.003 0.000 0.279 135 E C 0.168 176.666 176.600 -0.170 0.000 1.068 135 E CA 0.122 56.335 56.400 -0.312 0.000 0.882 135 E CB 0.691 30.059 29.700 -0.553 0.000 1.039 135 E HN 0.611 nan 8.360 nan 0.000 0.418 136 R N 3.105 123.541 120.500 -0.107 0.000 2.401 136 R HA 0.281 4.620 4.340 -0.003 0.000 0.299 136 R C 0.570 176.784 176.300 -0.143 0.000 1.064 136 R CA 0.141 56.187 56.100 -0.090 0.000 1.000 136 R CB 0.005 30.244 30.300 -0.100 0.000 0.973 136 R HN 0.488 nan 8.270 nan 0.000 0.438 137 I N -1.368 119.114 120.570 -0.146 0.000 3.145 137 I HA 0.547 4.715 4.170 -0.003 0.000 0.313 137 I C -0.732 175.196 176.117 -0.315 0.000 1.122 137 I CA -1.302 59.843 61.300 -0.258 0.000 0.987 137 I CB 1.650 39.541 38.000 -0.182 0.000 1.236 137 I HN 0.243 nan 8.210 nan 0.000 0.453 138 F N 1.011 120.888 119.950 -0.120 0.000 2.378 138 F HA 0.458 4.983 4.527 -0.003 0.000 0.325 138 F C -0.715 174.921 175.800 -0.273 0.000 1.097 138 F CA -0.551 57.398 58.000 -0.085 0.000 1.079 138 F CB 1.081 40.068 39.000 -0.021 0.000 1.240 138 F HN 0.318 nan 8.300 nan 0.000 0.519 139 Y N 1.856 122.304 120.300 0.247 0.000 2.919 139 Y HA 0.313 4.862 4.550 -0.002 0.000 0.341 139 Y C -1.972 173.983 175.900 0.092 0.000 1.045 139 Y CA -2.039 56.139 58.100 0.130 0.000 1.218 139 Y CB -0.415 38.103 38.460 0.096 0.000 1.137 139 Y HN 0.282 nan 8.280 nan 0.000 0.577 140 P HA 0.236 nan 4.420 nan 0.000 0.282 140 P C -0.484 176.855 177.300 0.065 0.000 1.259 140 P CA -0.641 62.504 63.100 0.074 0.000 0.826 140 P CB 1.583 33.295 31.700 0.020 0.000 1.064 141 E N 0.893 121.113 120.200 0.034 0.000 2.383 141 E HA 0.226 4.574 4.350 -0.003 0.000 0.264 141 E C -0.714 175.896 176.600 0.017 0.000 1.050 141 E CA -0.374 56.042 56.400 0.027 0.000 0.896 141 E CB 0.232 29.940 29.700 0.014 0.000 0.982 141 E HN 0.465 nan 8.360 nan 0.000 0.424 142 I N 2.533 123.114 120.570 0.018 0.000 2.437 142 I HA 0.326 4.494 4.170 -0.003 0.000 0.298 142 I C -0.715 175.407 176.117 0.008 0.000 0.984 142 I CA -0.587 60.721 61.300 0.013 0.000 1.214 142 I CB 1.085 39.095 38.000 0.016 0.000 1.365 142 I HN 0.439 nan 8.210 nan 0.000 0.469 143 E N 5.776 125.978 120.200 0.004 0.000 2.281 143 E HA 0.196 4.545 4.350 -0.003 0.000 0.266 143 E C -1.214 175.387 176.600 0.003 0.000 0.893 143 E CA -0.553 55.848 56.400 0.002 0.000 0.798 143 E CB 1.216 30.915 29.700 -0.002 0.000 1.245 143 E HN 0.565 nan 8.360 nan 0.000 0.410 144 E N 3.457 123.659 120.200 0.004 0.000 2.344 144 E HA 0.371 4.720 4.350 -0.003 0.000 0.270 144 E C -0.520 176.082 176.600 0.003 0.000 1.021 144 E CA -0.524 55.879 56.400 0.004 0.000 0.887 144 E CB 0.646 30.349 29.700 0.005 0.000 0.997 144 E HN 0.339 nan 8.360 nan 0.000 0.429 145 V N 0.151 120.067 119.914 0.003 0.000 3.155 145 V HA 0.723 4.841 4.120 -0.003 0.000 0.313 145 V C 0.229 176.325 176.094 0.003 0.000 1.162 145 V CA -0.576 61.725 62.300 0.002 0.000 1.048 145 V CB 0.541 32.365 31.823 0.001 0.000 1.092 145 V HN 0.866 nan 8.190 nan 0.000 0.447 158 F N 0.000 119.949 119.950 -0.001 0.000 2.286 158 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 158 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 158 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 158 F HN 0.000 nan 8.300 nan 0.000 0.574