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 2b63_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 N N 0.749 119.459 118.700 0.017 0.000 3.102 3 N HA 0.536 5.276 4.740 0.000 0.000 0.299 3 N C -0.476 175.055 175.510 0.035 0.000 1.482 3 N CA -0.420 52.646 53.050 0.026 0.000 0.785 3 N CB 0.929 39.437 38.487 0.035 0.000 1.680 3 N HN 0.013 nan 8.380 nan 0.000 0.594 4 T N 0.428 115.011 114.554 0.049 0.000 2.814 4 T HA 0.533 4.883 4.350 0.000 0.000 0.284 4 T C 1.069 175.828 174.700 0.098 0.000 0.998 4 T CA -0.240 61.901 62.100 0.069 0.000 0.935 4 T CB 0.578 69.492 68.868 0.076 0.000 1.167 4 T HN 0.324 nan 8.240 nan 0.000 0.545 5 L N -0.698 120.609 121.223 0.139 0.000 3.826 5 L HA 0.491 4.831 4.340 0.000 0.000 0.362 5 L C -0.870 176.181 176.870 0.301 0.000 1.235 5 L CA -0.070 54.880 54.840 0.183 0.000 1.207 5 L CB 0.637 42.798 42.059 0.170 0.000 1.518 5 L HN 0.500 nan 8.230 nan 0.000 0.628 6 F N -0.178 119.826 119.950 0.090 0.000 2.725 6 F HA 0.521 5.048 4.527 0.000 0.000 0.311 6 F C -2.134 173.742 175.800 0.126 0.000 1.121 6 F CA -0.689 57.383 58.000 0.120 0.000 0.978 6 F CB 1.559 40.610 39.000 0.086 0.000 1.274 6 F HN -0.241 nan 8.300 nan 0.000 0.440 7 D N 3.828 123.847 120.400 -0.634 0.000 2.977 7 D HA 0.416 5.056 4.640 0.000 0.000 0.220 7 D C -1.777 174.257 176.300 -0.443 0.000 1.267 7 D CA 0.168 53.989 54.000 -0.299 0.000 0.884 7 D CB 2.533 43.251 40.800 -0.138 0.000 1.667 7 D HN 0.748 nan 8.370 nan 0.000 0.536 8 D N 1.349 121.694 120.400 -0.091 0.000 3.038 8 D HA 0.325 4.965 4.640 0.000 0.000 0.351 8 D C -1.272 175.075 176.300 0.078 0.000 1.442 8 D CA -0.300 53.646 54.000 -0.090 0.000 0.802 8 D CB 1.106 41.771 40.800 -0.224 0.000 1.406 8 D HN 0.340 nan 8.370 nan 0.000 0.488 9 I N 0.781 121.282 120.570 -0.114 0.000 2.752 9 I HA 0.454 4.624 4.170 0.000 0.000 0.295 9 I C -1.244 174.794 176.117 -0.131 0.000 1.219 9 I CA -0.628 60.715 61.300 0.072 0.000 1.030 9 I CB 2.012 40.031 38.000 0.032 0.000 1.259 9 I HN 0.204 nan 8.210 nan 0.000 0.423 10 F N 2.313 122.309 119.950 0.078 0.000 2.588 10 F HA 0.513 5.040 4.527 0.000 0.000 0.314 10 F C -0.105 175.727 175.800 0.053 0.000 1.069 10 F CA -0.790 57.249 58.000 0.064 0.000 0.931 10 F CB 1.729 40.767 39.000 0.064 0.000 1.260 10 F HN 0.323 nan 8.300 nan 0.000 0.465 11 Q N 1.742 121.674 119.800 0.221 0.000 2.348 11 Q HA 0.556 4.896 4.340 0.000 0.000 0.265 11 Q C -1.269 174.806 176.000 0.126 0.000 0.998 11 Q CA -0.719 55.166 55.803 0.137 0.000 0.831 11 Q CB 1.698 30.484 28.738 0.081 0.000 1.251 11 Q HN 0.601 nan 8.270 nan 0.000 0.456 12 V N 3.667 123.643 119.914 0.104 0.000 2.584 12 V HA -0.101 4.019 4.120 0.000 0.000 0.303 12 V C 1.323 177.452 176.094 0.059 0.000 1.035 12 V CA 1.200 63.546 62.300 0.076 0.000 1.172 12 V CB 0.696 32.555 31.823 0.060 0.000 0.896 12 V HN 1.002 nan 8.190 nan 0.000 0.486 13 S N 2.657 118.388 115.700 0.053 0.000 2.456 13 S HA 0.178 4.648 4.470 0.000 0.000 0.224 13 S C 0.451 175.069 174.600 0.031 0.000 1.035 13 S CA 0.335 58.560 58.200 0.041 0.000 0.940 13 S CB 0.374 63.598 63.200 0.040 0.000 0.799 13 S HN 0.841 nan 8.310 nan 0.000 0.508 14 E N -0.670 119.548 120.200 0.030 0.000 2.389 14 E HA 0.492 4.842 4.350 0.000 0.000 0.281 14 E C -2.162 174.453 176.600 0.026 0.000 1.072 14 E CA -0.656 55.758 56.400 0.025 0.000 0.845 14 E CB 1.969 31.681 29.700 0.020 0.000 1.239 14 E HN 0.086 nan 8.360 nan 0.000 0.434 15 V N 1.982 121.911 119.914 0.025 0.000 2.715 15 V HA 0.564 4.684 4.120 0.000 0.000 0.310 15 V C -0.884 175.227 176.094 0.028 0.000 1.054 15 V CA -0.547 61.772 62.300 0.031 0.000 0.928 15 V CB 1.880 33.723 31.823 0.032 0.000 1.007 15 V HN 0.726 nan 8.190 nan 0.000 0.437 16 D N 3.850 124.271 120.400 0.035 0.000 2.736 16 D HA 0.508 5.148 4.640 0.000 0.000 0.243 16 D C -2.970 173.355 176.300 0.041 0.000 1.304 16 D CA -1.252 52.764 54.000 0.028 0.000 0.934 16 D CB 3.017 43.825 40.800 0.013 0.000 1.382 16 D HN 0.348 nan 8.370 nan 0.000 0.571 17 P HA 0.350 nan 4.420 nan 0.000 0.262 17 P C -0.121 177.179 177.300 0.000 0.000 1.579 17 P CA -0.546 62.591 63.100 0.061 0.000 1.111 17 P CB 1.186 32.927 31.700 0.067 0.000 1.386 18 G N 4.170 112.914 108.800 -0.094 0.000 2.977 18 G HA2 0.134 4.094 3.960 0.000 0.000 0.306 18 G HA3 0.134 4.094 3.960 0.000 0.000 0.306 18 G C 0.577 175.323 174.900 -0.256 0.000 0.885 18 G CA -0.426 44.560 45.100 -0.191 0.000 1.649 18 G HN 0.325 nan 8.290 nan 0.000 0.514 19 R N 0.143 120.597 120.500 -0.077 0.000 3.641 19 R HA -0.180 4.160 4.340 0.000 0.000 0.286 19 R C -0.949 175.454 176.300 0.170 0.000 1.153 19 R CA 0.803 56.904 56.100 0.002 0.000 0.775 19 R CB -2.514 27.764 30.300 -0.037 0.000 1.215 19 R HN 0.765 nan 8.270 nan 0.000 0.474 20 Y N 0.230 120.535 120.300 0.008 0.000 2.686 20 Y HA 0.201 4.751 4.550 -0.000 0.000 0.331 20 Y C 1.317 177.223 175.900 0.009 0.000 0.996 20 Y CA -0.993 57.113 58.100 0.010 0.000 1.293 20 Y CB 0.841 39.309 38.460 0.014 0.000 1.092 20 Y HN -0.042 nan 8.280 nan 0.000 0.524 21 N N 1.924 120.709 118.700 0.141 0.000 2.192 21 N HA -0.164 4.576 4.740 0.000 0.000 0.188 21 N C 0.807 176.341 175.510 0.040 0.000 1.013 21 N CA 1.526 54.618 53.050 0.069 0.000 0.863 21 N CB 0.200 38.712 38.487 0.042 0.000 0.990 21 N HN 0.573 nan 8.380 nan 0.000 0.430 22 K N -0.151 120.255 120.400 0.011 0.000 2.402 22 K HA 0.287 4.607 4.320 0.000 0.000 0.204 22 K C -0.523 176.071 176.600 -0.010 0.000 1.056 22 K CA 0.029 56.309 56.287 -0.012 0.000 1.069 22 K CB 1.783 34.258 32.500 -0.043 0.000 0.888 22 K HN -0.150 nan 8.250 nan 0.000 0.546 23 V N 0.905 120.828 119.914 0.015 0.000 2.891 23 V HA 0.214 4.334 4.120 0.000 0.000 0.304 23 V C -1.076 175.110 176.094 0.153 0.000 1.171 23 V CA -0.934 61.395 62.300 0.049 0.000 0.943 23 V CB 2.091 33.899 31.823 -0.024 0.000 1.037 23 V HN 0.151 nan 8.190 nan 0.000 0.427 24 C N 3.627 123.007 119.300 0.134 0.000 2.562 24 C HA 0.726 5.186 4.460 0.000 0.000 0.332 24 C C 0.119 175.179 174.990 0.118 0.000 1.201 24 C CA -0.824 58.275 59.018 0.135 0.000 1.803 24 C CB 1.865 29.662 27.740 0.095 0.000 2.328 24 C HN 0.951 nan 8.230 nan 0.000 0.500 25 R N 1.701 122.260 120.500 0.098 0.000 2.338 25 R HA 0.745 5.085 4.340 0.000 0.000 0.317 25 R C -1.477 174.849 176.300 0.043 0.000 0.968 25 R CA -0.269 55.872 56.100 0.069 0.000 0.849 25 R CB 0.507 30.847 30.300 0.068 0.000 1.128 25 R HN 0.783 nan 8.270 nan 0.000 0.448 26 I N 3.608 124.193 120.570 0.025 0.000 2.404 26 I HA 0.237 4.407 4.170 0.000 0.000 0.293 26 I C -0.485 175.625 176.117 -0.012 0.000 0.992 26 I CA -0.634 60.675 61.300 0.015 0.000 1.149 26 I CB 2.092 40.108 38.000 0.026 0.000 1.315 26 I HN 0.610 nan 8.210 nan 0.000 0.446 27 E N 5.871 126.071 120.200 0.001 0.000 2.129 27 E HA 0.691 5.041 4.350 0.000 0.000 0.268 27 E C -1.001 175.613 176.600 0.024 0.000 0.900 27 E CA -0.564 55.834 56.400 -0.003 0.000 0.755 27 E CB 2.086 31.790 29.700 0.005 0.000 1.117 27 E HN 0.625 nan 8.360 nan 0.000 0.410 28 A N 2.101 124.943 122.820 0.036 0.000 2.469 28 A HA 0.872 5.192 4.320 0.000 0.000 0.299 28 A C -0.854 176.856 177.584 0.210 0.000 1.098 28 A CA -0.532 51.573 52.037 0.113 0.000 0.737 28 A CB 1.565 20.646 19.000 0.136 0.000 1.312 28 A HN 0.632 nan 8.150 nan 0.000 0.414 29 A N 0.060 123.006 122.820 0.210 0.000 2.263 29 A HA 0.842 5.162 4.320 0.000 0.000 0.318 29 A C 0.413 178.096 177.584 0.166 0.000 1.111 29 A CA 0.018 52.170 52.037 0.192 0.000 0.901 29 A CB 0.723 19.777 19.000 0.090 0.000 1.280 29 A HN 1.594 nan 8.150 nan 0.000 0.503 30 S N -1.374 114.313 115.700 -0.022 0.000 2.549 30 S HA 0.499 4.969 4.470 0.000 0.000 0.297 30 S C -0.121 174.385 174.600 -0.156 0.000 1.115 30 S CA -0.318 57.711 58.200 -0.286 0.000 1.059 30 S CB 0.838 63.822 63.200 -0.361 0.000 1.046 30 S HN 0.590 nan 8.310 nan 0.000 0.506 31 T N 4.448 118.893 114.554 -0.182 0.000 3.285 31 T HA 0.376 4.726 4.350 0.000 0.000 0.232 31 T C 0.103 174.741 174.700 -0.104 0.000 0.973 31 T CA -0.264 61.777 62.100 -0.099 0.000 1.023 31 T CB -0.329 68.499 68.868 -0.067 0.000 1.158 31 T HN 0.715 nan 8.240 nan 0.000 0.590 32 T N -0.023 114.471 114.554 -0.099 0.000 3.239 32 T HA 0.131 4.481 4.350 0.000 0.000 0.091 32 T C -0.666 174.008 174.700 -0.043 0.000 0.661 32 T CA -0.650 61.403 62.100 -0.079 0.000 0.597 32 T CB 0.260 69.065 68.868 -0.104 0.000 1.398 32 T HN 0.104 nan 8.240 nan 0.000 0.242 33 Q N 2.506 122.295 119.800 -0.017 0.000 2.288 33 Q HA 0.292 4.632 4.340 0.000 0.000 0.258 33 Q C -0.433 175.576 176.000 0.014 0.000 0.957 33 Q CA 0.033 55.850 55.803 0.022 0.000 0.919 33 Q CB 0.519 29.312 28.738 0.091 0.000 1.185 33 Q HN 0.337 nan 8.270 nan 0.000 0.408 34 D N 2.941 123.349 120.400 0.014 0.000 2.490 34 D HA -0.061 4.579 4.640 0.000 0.000 0.255 34 D C 0.236 176.550 176.300 0.024 0.000 1.248 34 D CA 0.612 54.621 54.000 0.014 0.000 0.887 34 D CB 0.453 41.260 40.800 0.011 0.000 0.978 34 D HN 0.598 nan 8.370 nan 0.000 0.491 35 Q N -0.656 119.164 119.800 0.033 0.000 2.642 35 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 35 Q C 0.944 176.968 176.000 0.039 0.000 0.845 35 Q CA -0.125 55.699 55.803 0.034 0.000 0.873 35 Q CB 0.094 28.856 28.738 0.039 0.000 1.190 35 Q HN 0.156 nan 8.270 nan 0.000 0.642 36 C N 4.345 123.677 119.300 0.053 0.000 2.637 36 C HA -0.014 4.446 4.460 0.000 0.000 0.403 36 C C 0.275 175.352 174.990 0.144 0.000 1.361 36 C CA 0.335 59.406 59.018 0.088 0.000 1.339 36 C CB -1.858 25.959 27.740 0.128 0.000 2.293 36 C HN 0.162 nan 8.230 nan 0.000 0.620 37 K N 3.013 123.478 120.400 0.108 0.000 2.177 37 K HA 0.819 5.139 4.320 0.000 0.000 0.238 37 K C -0.663 176.004 176.600 0.113 0.000 1.015 37 K CA -0.781 55.579 56.287 0.122 0.000 0.922 37 K CB 0.972 33.500 32.500 0.046 0.000 1.127 37 K HN 0.417 nan 8.250 nan 0.000 0.469 38 L N -0.508 120.748 121.223 0.055 0.000 2.518 38 L HA 0.437 4.777 4.340 0.000 0.000 0.257 38 L C -1.718 175.088 176.870 -0.106 0.000 0.980 38 L CA 0.042 54.828 54.840 -0.091 0.000 0.837 38 L CB 2.638 44.537 42.059 -0.265 0.000 1.410 38 L HN 0.644 nan 8.230 nan 0.000 0.410 39 T N 4.002 118.465 114.554 -0.152 0.000 3.071 39 T HA 0.740 5.090 4.350 0.000 0.000 0.311 39 T C -1.772 172.857 174.700 -0.118 0.000 1.042 39 T CA -0.280 61.757 62.100 -0.104 0.000 1.028 39 T CB 1.383 70.205 68.868 -0.078 0.000 1.068 39 T HN 0.627 nan 8.240 nan 0.000 0.451 40 L N 2.514 123.682 121.223 -0.090 0.000 2.549 40 L HA 0.551 4.891 4.340 0.000 0.000 0.259 40 L C -1.651 175.196 176.870 -0.038 0.000 0.934 40 L CA -0.439 54.349 54.840 -0.086 0.000 0.865 40 L CB 2.076 44.024 42.059 -0.186 0.000 1.352 40 L HN 0.496 nan 8.230 nan 0.000 0.410 41 D N 4.799 125.198 120.400 -0.001 0.000 2.302 41 D HA 0.565 5.205 4.640 0.000 0.000 0.248 41 D C -0.411 175.892 176.300 0.005 0.000 1.094 41 D CA 0.431 54.455 54.000 0.039 0.000 0.897 41 D CB 1.863 42.713 40.800 0.083 0.000 1.200 41 D HN 0.445 nan 8.370 nan 0.000 0.429 42 I N 1.299 121.914 120.570 0.076 0.000 3.006 42 I HA 0.077 4.247 4.170 0.000 0.000 0.306 42 I C -0.134 176.112 176.117 0.215 0.000 1.250 42 I CA -0.822 60.583 61.300 0.176 0.000 0.996 42 I CB 2.617 40.754 38.000 0.229 0.000 1.261 42 I HN 0.121 nan 8.210 nan 0.000 0.442 43 N N 3.410 122.282 118.700 0.286 0.000 2.807 43 N HA 0.104 4.844 4.740 0.000 0.000 0.259 43 N C 0.406 175.968 175.510 0.087 0.000 1.149 43 N CA 0.041 53.149 53.050 0.097 0.000 1.042 43 N CB 0.829 39.294 38.487 -0.036 0.000 1.367 43 N HN 0.368 nan 8.380 nan 0.000 0.516 44 V N 1.941 121.912 119.914 0.095 0.000 3.504 44 V HA -0.100 4.020 4.120 0.000 0.000 0.273 44 V C 1.864 177.967 176.094 0.015 0.000 1.228 44 V CA 1.089 63.427 62.300 0.064 0.000 1.189 44 V CB -0.815 31.041 31.823 0.055 0.000 0.881 44 V HN 0.630 nan 8.190 nan 0.000 0.529 45 E N -0.122 120.078 120.200 0.000 0.000 2.330 45 E HA 0.101 4.451 4.350 0.000 0.000 0.200 45 E C 1.740 178.321 176.600 -0.031 0.000 0.922 45 E CA 0.126 56.515 56.400 -0.018 0.000 0.935 45 E CB 0.300 29.987 29.700 -0.022 0.000 0.917 45 E HN 0.610 nan 8.360 nan 0.000 0.491 46 L N -0.073 121.121 121.223 -0.049 0.000 2.664 46 L HA 0.301 4.641 4.340 0.000 0.000 0.233 46 L C 0.122 176.990 176.870 -0.003 0.000 1.113 46 L CA -0.081 54.721 54.840 -0.063 0.000 0.896 46 L CB 0.651 42.630 42.059 -0.133 0.000 1.163 46 L HN 0.052 nan 8.230 nan 0.000 0.497 47 F N 1.427 121.267 119.950 -0.184 0.000 2.883 47 F HA 0.455 4.982 4.527 -0.000 0.000 0.383 47 F C -2.661 173.126 175.800 -0.022 0.000 1.342 47 F CA -1.901 56.024 58.000 -0.125 0.000 1.150 47 F CB 0.532 39.384 39.000 -0.246 0.000 2.189 47 F HN -0.206 nan 8.300 nan 0.000 0.593 48 P HA 0.128 nan 4.420 nan 0.000 0.268 48 P C -1.129 175.976 177.300 -0.325 0.000 1.189 48 P CA 0.322 63.297 63.100 -0.208 0.000 0.771 48 P CB 0.819 32.422 31.700 -0.161 0.000 0.822 49 V N 0.496 120.325 119.914 -0.142 0.000 2.852 49 V HA 0.658 4.778 4.120 0.000 0.000 0.300 49 V C -0.367 175.707 176.094 -0.033 0.000 1.205 49 V CA -0.704 61.538 62.300 -0.096 0.000 0.940 49 V CB 1.878 33.706 31.823 0.009 0.000 1.047 49 V HN 0.728 nan 8.190 nan 0.000 0.429 50 A N 2.570 125.374 122.820 -0.027 0.000 2.435 50 A HA 1.024 5.344 4.320 0.000 0.000 0.296 50 A C 0.246 177.835 177.584 0.007 0.000 1.147 50 A CA -0.232 51.800 52.037 -0.008 0.000 0.775 50 A CB 1.533 20.524 19.000 -0.016 0.000 1.340 50 A HN 2.020 nan 8.150 nan 0.000 0.427 51 A N 0.155 122.983 122.820 0.012 0.000 2.613 51 A HA 0.354 4.674 4.320 0.000 0.000 0.230 51 A C 0.448 178.045 177.584 0.022 0.000 1.051 51 A CA 1.063 53.111 52.037 0.019 0.000 0.754 51 A CB -0.733 18.277 19.000 0.016 0.000 0.979 51 A HN 1.258 nan 8.150 nan 0.000 0.510 52 Q N 0.408 120.227 119.800 0.031 0.000 2.397 52 Q HA -0.178 4.162 4.340 0.000 0.000 0.362 52 Q C -0.903 175.119 176.000 0.036 0.000 1.324 52 Q CA 1.121 56.946 55.803 0.036 0.000 1.063 52 Q CB -1.045 27.709 28.738 0.028 0.000 1.185 52 Q HN 0.754 nan 8.270 nan 0.000 0.305 53 D N 0.023 120.453 120.400 0.051 0.000 2.523 53 D HA 0.342 4.982 4.640 0.000 0.000 0.236 53 D C -0.398 175.951 176.300 0.082 0.000 1.094 53 D CA -0.540 53.492 54.000 0.052 0.000 0.942 53 D CB 1.557 42.382 40.800 0.040 0.000 1.447 53 D HN 0.259 nan 8.370 nan 0.000 0.479 54 S N 0.722 116.470 115.700 0.081 0.000 2.415 54 S HA 0.569 5.039 4.470 0.000 0.000 0.313 54 S C -0.091 174.593 174.600 0.141 0.000 1.067 54 S CA -0.762 57.501 58.200 0.104 0.000 1.099 54 S CB -0.045 63.199 63.200 0.072 0.000 0.991 54 S HN 0.262 nan 8.310 nan 0.000 0.491 55 L N 2.957 124.297 121.223 0.195 0.000 2.322 55 L HA 0.514 4.854 4.340 0.000 0.000 0.279 55 L C 0.146 177.180 176.870 0.274 0.000 1.036 55 L CA -0.584 54.393 54.840 0.228 0.000 0.807 55 L CB 1.867 44.051 42.059 0.209 0.000 1.226 55 L HN 0.528 nan 8.230 nan 0.000 0.433 56 T N 2.207 116.908 114.554 0.245 0.000 2.749 56 T HA 0.485 4.835 4.350 0.000 0.000 0.287 56 T C -0.200 174.676 174.700 0.293 0.000 0.970 56 T CA -0.419 61.841 62.100 0.266 0.000 0.980 56 T CB 1.455 70.442 68.868 0.198 0.000 0.924 56 T HN 0.175 nan 8.240 nan 0.000 0.456 57 V N 4.029 124.167 119.914 0.373 0.000 2.459 57 V HA 0.691 4.811 4.120 0.000 0.000 0.295 57 V C 0.133 176.458 176.094 0.385 0.000 1.029 57 V CA -0.616 61.860 62.300 0.293 0.000 0.874 57 V CB 1.947 33.889 31.823 0.198 0.000 0.985 57 V HN 1.022 nan 8.190 nan 0.000 0.438 58 T N 4.549 119.232 114.554 0.215 0.000 2.883 58 T HA 0.737 5.087 4.350 0.000 0.000 0.301 58 T C -0.382 174.364 174.700 0.077 0.000 1.158 58 T CA -0.266 61.962 62.100 0.213 0.000 1.007 58 T CB 2.316 71.256 68.868 0.121 0.000 1.186 58 T HN 0.262 nan 8.240 nan 0.000 0.499 59 I N 0.801 121.445 120.570 0.124 0.000 4.480 59 I HA 0.917 5.087 4.170 0.000 0.000 0.151 59 I C 0.486 176.655 176.117 0.086 0.000 0.621 59 I CA -0.294 61.046 61.300 0.067 0.000 2.443 59 I CB 0.014 38.045 38.000 0.051 0.000 1.255 59 I HN 1.081 nan 8.210 nan 0.000 0.440 60 A N 0.153 123.044 122.820 0.119 0.000 2.439 60 A HA 0.267 4.587 4.320 0.000 0.000 0.686 60 A C -0.261 177.400 177.584 0.128 0.000 0.142 60 A CA -0.175 51.921 52.037 0.098 0.000 0.028 60 A CB -1.719 17.303 19.000 0.036 0.000 3.973 60 A HN 1.314 nan 8.150 nan 0.000 0.548 61 S N -0.085 115.663 115.700 0.080 0.000 2.216 61 S HA 0.839 5.309 4.470 0.000 0.000 0.156 61 S C -0.346 174.237 174.600 -0.027 0.000 1.665 61 S CA 1.123 59.385 58.200 0.103 0.000 1.262 61 S CB -0.136 63.151 63.200 0.145 0.000 1.207 61 S HN 2.835 nan 8.310 nan 0.000 0.427 62 S N 1.755 117.301 115.700 -0.257 0.000 2.584 62 S HA 0.301 4.771 4.470 0.000 0.000 0.275 62 S C -0.502 173.848 174.600 -0.416 0.000 0.964 62 S CA -0.903 57.118 58.200 -0.297 0.000 1.063 62 S CB -1.008 62.122 63.200 -0.117 0.000 1.337 62 S HN 1.228 nan 8.310 nan 0.000 0.459 77 R N 0.751 121.309 120.500 0.097 0.000 3.337 77 R HA -0.086 4.254 4.340 0.000 0.000 0.490 77 R C -0.122 176.256 176.300 0.129 0.000 0.830 77 R CA 0.380 56.536 56.100 0.094 0.000 1.485 77 R CB -1.155 29.192 30.300 0.078 0.000 2.108 77 R HN 0.612 nan 8.270 nan 0.000 0.519 78 S N 0.747 116.517 115.700 0.117 0.000 2.498 78 S HA 0.177 4.647 4.470 0.000 0.000 0.281 78 S C -0.047 174.672 174.600 0.198 0.000 1.265 78 S CA -0.520 57.774 58.200 0.158 0.000 1.071 78 S CB 0.437 63.704 63.200 0.112 0.000 0.894 78 S HN 0.509 nan 8.310 nan 0.000 0.491 79 W N 5.190 126.526 121.300 0.059 0.000 2.397 79 W HA 0.228 4.888 4.660 -0.000 0.000 0.327 79 W C 0.170 176.718 176.519 0.048 0.000 1.421 79 W CA -0.632 56.751 57.345 0.064 0.000 1.288 79 W CB 0.316 29.826 29.460 0.082 0.000 1.312 79 W HN 0.652 nan 8.180 nan 0.000 0.559 80 R N 7.066 127.232 120.500 -0.557 0.000 2.490 80 R HA 0.274 4.614 4.340 0.000 0.000 0.278 80 R C -1.549 174.065 176.300 -1.143 0.000 1.069 80 R CA -1.390 54.322 56.100 -0.647 0.000 1.080 80 R CB 0.241 30.342 30.300 -0.332 0.000 1.030 80 R HN 0.354 nan 8.270 nan 0.000 0.491 81 P HA -0.045 nan 4.420 nan 0.000 0.302 81 P C -1.765 175.303 177.300 -0.386 0.000 1.301 81 P CA -0.499 62.215 63.100 -0.645 0.000 0.770 81 P CB -0.261 31.255 31.700 -0.307 0.000 1.458 82 P HA -0.166 nan 4.420 nan 0.000 0.202 82 P C 0.635 177.876 177.300 -0.098 0.000 1.027 82 P CA 1.137 64.180 63.100 -0.094 0.000 0.791 82 P CB -0.289 31.389 31.700 -0.035 0.000 0.612 83 Q N -1.909 117.851 119.800 -0.066 0.000 2.179 83 Q HA -0.282 4.058 4.340 0.000 0.000 0.170 83 Q C 1.455 177.430 176.000 -0.042 0.000 2.751 83 Q CA 1.632 57.402 55.803 -0.055 0.000 0.600 83 Q CB -2.419 26.275 28.738 -0.073 0.000 0.583 83 Q HN 0.495 nan 8.270 nan 0.000 0.584 84 A N 0.924 123.716 122.820 -0.047 0.000 2.176 84 A HA 0.281 4.601 4.320 0.000 0.000 0.214 84 A C 1.640 179.217 177.584 -0.012 0.000 1.327 84 A CA 1.104 53.124 52.037 -0.029 0.000 1.015 84 A CB -0.833 18.148 19.000 -0.031 0.000 0.818 84 A HN 0.596 nan 8.150 nan 0.000 0.500 85 G N -0.765 108.029 108.800 -0.011 0.000 2.462 85 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 85 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 85 G C 0.750 175.651 174.900 0.001 0.000 1.121 85 G CA 0.955 46.054 45.100 -0.000 0.000 0.758 85 G HN 0.485 nan 8.290 nan 0.000 0.559 86 D N -0.510 119.888 120.400 -0.004 0.000 2.891 86 D HA 0.293 4.933 4.640 0.000 0.000 0.332 86 D C 0.699 176.996 176.300 -0.004 0.000 1.369 86 D CA -0.162 53.837 54.000 -0.002 0.000 0.827 86 D CB 0.520 41.318 40.800 -0.004 0.000 1.141 86 D HN 0.223 nan 8.370 nan 0.000 0.464 87 R N -0.835 119.663 120.500 -0.004 0.000 3.121 87 R HA 0.402 4.742 4.340 0.000 0.000 0.242 87 R C 0.101 176.401 176.300 -0.000 0.000 1.402 87 R CA -0.778 55.319 56.100 -0.006 0.000 1.042 87 R CB 0.684 30.976 30.300 -0.013 0.000 1.410 87 R HN 0.003 nan 8.270 nan 0.000 0.494 88 S N 0.821 116.519 115.700 -0.003 0.000 2.546 88 S HA 0.121 4.591 4.470 0.000 0.000 0.290 88 S C 0.100 174.704 174.600 0.006 0.000 1.290 88 S CA -0.101 58.098 58.200 -0.001 0.000 1.069 88 S CB -0.026 63.168 63.200 -0.011 0.000 0.846 88 S HN 0.388 nan 8.310 nan 0.000 0.495 89 L N 2.471 123.704 121.223 0.016 0.000 2.502 89 L HA 0.395 4.735 4.340 0.000 0.000 0.249 89 L C 0.844 177.742 176.870 0.047 0.000 1.446 89 L CA -0.538 54.322 54.840 0.032 0.000 0.887 89 L CB 0.574 42.657 42.059 0.039 0.000 1.126 89 L HN 0.918 nan 8.230 nan 0.000 0.509 90 A N 0.291 123.128 122.820 0.028 0.000 2.150 90 A HA -0.041 4.279 4.320 0.000 0.000 0.220 90 A C 0.964 178.614 177.584 0.110 0.000 1.356 90 A CA 0.395 52.462 52.037 0.050 0.000 1.145 90 A CB -0.636 18.350 19.000 -0.023 0.000 0.826 90 A HN 0.671 nan 8.150 nan 0.000 0.524 91 D N -0.788 119.692 120.400 0.133 0.000 2.895 91 D HA 0.015 4.655 4.640 0.000 0.000 0.258 91 D C -0.498 175.955 176.300 0.255 0.000 1.311 91 D CA -0.319 53.797 54.000 0.192 0.000 0.843 91 D CB -0.168 40.706 40.800 0.125 0.000 1.055 91 D HN 0.235 nan 8.370 nan 0.000 0.486 92 D N 0.294 120.875 120.400 0.302 0.000 2.358 92 D HA -0.049 4.591 4.640 0.000 0.000 0.241 92 D C -0.113 176.168 176.300 -0.031 0.000 1.094 92 D CA 0.495 54.541 54.000 0.077 0.000 0.907 92 D CB 0.059 40.823 40.800 -0.060 0.000 0.893 92 D HN 0.405 nan 8.370 nan 0.000 0.528 93 Y N -0.069 120.256 120.300 0.041 0.000 2.699 93 Y HA 0.260 4.810 4.550 -0.000 0.000 0.326 93 Y C 1.525 177.460 175.900 0.058 0.000 1.141 93 Y CA -1.206 56.923 58.100 0.049 0.000 1.246 93 Y CB 0.808 39.284 38.460 0.026 0.000 1.426 93 Y HN -0.301 nan 8.280 nan 0.000 0.559 94 D N -1.529 119.021 120.400 0.251 0.000 2.431 94 D HA -0.022 4.618 4.640 0.000 0.000 0.227 94 D C -0.720 175.610 176.300 0.050 0.000 1.030 94 D CA 0.762 54.877 54.000 0.192 0.000 0.897 94 D CB 0.789 41.815 40.800 0.376 0.000 1.058 94 D HN 0.427 nan 8.370 nan 0.000 0.500 95 Y N 1.474 121.595 120.300 -0.299 0.000 2.326 95 Y HA 0.383 4.933 4.550 0.000 0.000 0.329 95 Y C -1.357 174.365 175.900 -0.296 0.000 0.973 95 Y CA -0.696 57.123 58.100 -0.468 0.000 1.162 95 Y CB 1.571 39.363 38.460 -1.114 0.000 1.147 95 Y HN -0.388 nan 8.280 nan 0.000 0.456 96 V N 7.651 127.678 119.914 0.188 0.000 2.445 96 V HA 0.290 4.410 4.120 0.000 0.000 0.283 96 V C -0.205 175.921 176.094 0.053 0.000 1.014 96 V CA -0.528 61.789 62.300 0.028 0.000 0.852 96 V CB 1.122 32.965 31.823 0.035 0.000 1.021 96 V HN 0.909 nan 8.190 nan 0.000 0.435 97 M N 3.178 122.713 119.600 -0.108 0.000 2.531 97 M HA 0.665 5.145 4.480 0.000 0.000 0.262 97 M C -0.938 175.441 176.300 0.132 0.000 1.168 97 M CA -0.755 54.473 55.300 -0.120 0.000 0.926 97 M CB 1.433 33.637 32.600 -0.661 0.000 1.445 97 M HN 0.587 nan 8.290 nan 0.000 0.531 98 Y N -0.552 119.857 120.300 0.182 0.000 2.376 98 Y HA 0.580 5.130 4.550 0.000 0.000 0.321 98 Y C -0.973 175.142 175.900 0.357 0.000 1.189 98 Y CA -0.721 57.468 58.100 0.148 0.000 1.069 98 Y CB 1.137 39.384 38.460 -0.355 0.000 1.292 98 Y HN 0.710 nan 8.280 nan 0.000 0.430 99 G N 2.046 110.738 108.800 -0.180 0.000 2.894 99 G HA2 0.614 4.574 3.960 0.000 0.000 0.164 99 G HA3 0.614 4.574 3.960 0.000 0.000 0.164 99 G C -1.427 173.085 174.900 -0.646 0.000 1.180 99 G CA -0.434 44.267 45.100 -0.665 0.000 0.997 99 G HN 0.590 nan 8.290 nan 0.000 0.572 100 T N -0.050 114.149 114.554 -0.593 0.000 2.923 100 T HA 0.664 5.014 4.350 0.000 0.000 0.311 100 T C -0.662 173.721 174.700 -0.529 0.000 1.183 100 T CA 0.174 62.010 62.100 -0.440 0.000 1.020 100 T CB 1.779 70.471 68.868 -0.294 0.000 1.165 100 T HN 1.212 nan 8.240 nan 0.000 0.482 101 A N 1.680 124.083 122.820 -0.695 0.000 2.260 101 A HA 0.635 4.955 4.320 0.000 0.000 0.308 101 A C 0.368 177.790 177.584 -0.271 0.000 1.254 101 A CA -0.641 50.852 52.037 -0.908 0.000 0.874 101 A CB -0.068 18.167 19.000 -1.275 0.000 1.153 101 A HN 1.034 nan 8.150 nan 0.000 0.527 102 Y N 1.892 122.035 120.300 -0.262 0.000 2.301 102 Y HA 0.432 4.982 4.550 0.000 0.000 0.295 102 Y C 0.872 176.760 175.900 -0.021 0.000 1.126 102 Y CA 0.352 58.380 58.100 -0.121 0.000 1.154 102 Y CB 0.052 38.440 38.460 -0.121 0.000 1.075 102 Y HN 0.461 nan 8.280 nan 0.000 0.534 103 K N -0.183 120.094 120.400 -0.204 0.000 2.400 103 K HA 0.430 4.750 4.320 0.000 0.000 0.246 103 K C -2.132 174.449 176.600 -0.033 0.000 0.995 103 K CA -1.048 55.224 56.287 -0.025 0.000 0.840 103 K CB 1.543 33.958 32.500 -0.141 0.000 1.293 103 K HN 0.010 nan 8.250 nan 0.000 0.445 104 F N 1.836 121.770 119.950 -0.025 0.000 2.449 104 F HA 0.265 4.792 4.527 -0.000 0.000 0.344 104 F C 0.297 176.119 175.800 0.038 0.000 1.180 104 F CA -0.583 57.430 58.000 0.022 0.000 1.209 104 F CB 1.056 40.057 39.000 0.001 0.000 1.440 104 F HN 0.512 nan 8.300 nan 0.000 0.526 105 E N 1.451 121.752 120.200 0.168 0.000 2.392 105 E HA 0.208 4.558 4.350 0.000 0.000 0.256 105 E C -0.555 176.115 176.600 0.117 0.000 1.145 105 E CA -0.172 56.313 56.400 0.142 0.000 0.929 105 E CB 0.770 30.599 29.700 0.214 0.000 0.998 105 E HN 0.477 nan 8.360 nan 0.000 0.442 106 E N 1.973 122.225 120.200 0.087 0.000 2.437 106 E HA 0.168 4.518 4.350 0.000 0.000 0.238 106 E C -1.061 175.570 176.600 0.051 0.000 0.969 106 E CA -0.382 56.058 56.400 0.066 0.000 0.759 106 E CB 1.589 31.325 29.700 0.060 0.000 1.283 106 E HN 0.230 nan 8.360 nan 0.000 0.416 107 V N 3.292 123.232 119.914 0.043 0.000 2.106 107 V HA -0.103 4.017 4.120 0.000 0.000 0.235 107 V C 0.511 176.622 176.094 0.028 0.000 1.454 107 V CA 0.364 62.684 62.300 0.034 0.000 1.458 107 V CB -2.260 29.576 31.823 0.022 0.000 1.506 107 V HN 0.892 nan 8.190 nan 0.000 0.498 108 S N 2.202 117.920 115.700 0.029 0.000 3.330 108 S HA -0.284 4.186 4.470 0.000 0.000 0.664 108 S C 0.492 175.106 174.600 0.024 0.000 2.590 108 S CA 0.809 59.024 58.200 0.025 0.000 2.745 108 S CB -0.589 62.624 63.200 0.022 0.000 0.320 108 S HN 0.932 nan 8.310 nan 0.000 1.682 109 K N 0.106 120.519 120.400 0.022 0.000 2.128 109 K HA -0.259 4.061 4.320 0.000 0.000 0.209 109 K C 0.166 176.781 176.600 0.025 0.000 1.577 109 K CA 1.709 58.009 56.287 0.022 0.000 0.659 109 K CB -1.313 31.200 32.500 0.021 0.000 0.684 109 K HN 1.041 nan 8.250 nan 0.000 0.906 110 D N 1.136 121.551 120.400 0.026 0.000 2.491 110 D HA 0.150 4.790 4.640 0.000 0.000 0.228 110 D C -0.046 176.272 176.300 0.030 0.000 1.183 110 D CA 0.116 54.134 54.000 0.030 0.000 0.827 110 D CB -0.231 40.588 40.800 0.032 0.000 0.989 110 D HN 0.194 nan 8.370 nan 0.000 0.494 111 L N 0.747 121.986 121.223 0.025 0.000 2.292 111 L HA 0.450 4.790 4.340 0.000 0.000 0.284 111 L C 0.260 177.141 176.870 0.019 0.000 1.065 111 L CA -0.554 54.296 54.840 0.017 0.000 0.806 111 L CB 1.573 43.640 42.059 0.013 0.000 1.175 111 L HN -0.138 nan 8.230 nan 0.000 0.431 112 I N 2.199 122.773 120.570 0.006 0.000 2.740 112 I HA 0.735 4.905 4.170 0.000 0.000 0.303 112 I C -0.351 175.743 176.117 -0.039 0.000 1.044 112 I CA -0.605 60.702 61.300 0.011 0.000 1.064 112 I CB 2.237 40.260 38.000 0.039 0.000 1.249 112 I HN 0.641 nan 8.210 nan 0.000 0.433 113 A N 4.503 127.294 122.820 -0.049 0.000 2.455 113 A HA 0.773 5.093 4.320 0.000 0.000 0.300 113 A C -1.161 176.292 177.584 -0.218 0.000 1.040 113 A CA -0.565 51.381 52.037 -0.152 0.000 0.697 113 A CB 1.768 20.674 19.000 -0.155 0.000 1.265 113 A HN 0.541 nan 8.150 nan 0.000 0.407 114 V N -0.166 119.531 119.914 -0.360 0.000 2.487 114 V HA 0.771 4.891 4.120 0.000 0.000 0.298 114 V C -1.092 174.771 176.094 -0.385 0.000 1.028 114 V CA -0.904 61.098 62.300 -0.497 0.000 0.860 114 V CB 0.655 32.108 31.823 -0.616 0.000 0.991 114 V HN 0.689 nan 8.190 nan 0.000 0.427 115 Y N 3.727 123.713 120.300 -0.523 0.000 2.335 115 Y HA 0.754 5.304 4.550 -0.000 0.000 0.323 115 Y C -0.339 175.242 175.900 -0.531 0.000 1.224 115 Y CA -0.329 57.420 58.100 -0.585 0.000 1.241 115 Y CB 1.418 39.238 38.460 -1.066 0.000 1.235 115 Y HN 0.707 nan 8.280 nan 0.000 0.492 116 Y N -0.177 119.918 120.300 -0.342 0.000 2.534 116 Y HA 0.502 5.052 4.550 -0.000 0.000 0.345 116 Y C -0.535 175.435 175.900 0.116 0.000 1.031 116 Y CA -1.053 56.941 58.100 -0.177 0.000 1.022 116 Y CB 2.544 40.858 38.460 -0.242 0.000 1.292 116 Y HN 0.464 nan 8.280 nan 0.000 0.459 117 S N 2.307 118.054 115.700 0.079 0.000 2.575 117 S HA 0.620 5.090 4.470 0.000 0.000 0.278 117 S C -1.713 172.720 174.600 -0.277 0.000 1.139 117 S CA -0.484 57.744 58.200 0.045 0.000 0.954 117 S CB 0.228 63.432 63.200 0.007 0.000 1.054 117 S HN 0.417 nan 8.310 nan 0.000 0.483 118 F N 3.258 123.210 119.950 0.004 0.000 2.461 118 F HA 0.450 4.977 4.527 -0.000 0.000 0.321 118 F C 1.395 177.140 175.800 -0.091 0.000 1.203 118 F CA -0.310 57.650 58.000 -0.066 0.000 1.238 118 F CB 0.673 39.647 39.000 -0.044 0.000 1.528 118 F HN 0.922 nan 8.300 nan 0.000 0.554 119 G N 0.723 109.506 108.800 -0.028 0.000 2.359 119 G HA2 0.082 4.042 3.960 0.000 0.000 0.298 119 G HA3 0.082 4.042 3.960 0.000 0.000 0.298 119 G C 1.038 175.932 174.900 -0.010 0.000 1.030 119 G CA 0.452 45.523 45.100 -0.048 0.000 1.149 119 G HN 1.450 nan 8.290 nan 0.000 0.512 120 G N -1.678 107.122 108.800 0.000 0.000 2.278 120 G HA2 -0.134 3.826 3.960 0.000 0.000 0.210 120 G HA3 -0.134 3.826 3.960 0.000 0.000 0.210 120 G C 0.314 175.253 174.900 0.065 0.000 1.000 120 G CA 0.058 45.166 45.100 0.013 0.000 0.635 120 G HN 1.316 nan 8.290 nan 0.000 0.495 121 L N 2.110 123.410 121.223 0.128 0.000 2.280 121 L HA 0.649 4.989 4.340 0.000 0.000 0.287 121 L C 0.602 177.643 176.870 0.285 0.000 1.023 121 L CA -0.797 54.148 54.840 0.175 0.000 0.819 121 L CB 1.372 43.517 42.059 0.143 0.000 1.212 121 L HN 0.064 nan 8.230 nan 0.000 0.420 122 L N 3.717 125.076 121.223 0.227 0.000 2.431 122 L HA 0.673 5.013 4.340 0.000 0.000 0.260 122 L C -0.106 176.904 176.870 0.234 0.000 1.098 122 L CA -0.489 54.515 54.840 0.273 0.000 0.800 122 L CB 1.549 43.758 42.059 0.250 0.000 1.210 122 L HN 0.628 nan 8.230 nan 0.000 0.465 123 M N 1.517 121.239 119.600 0.204 0.000 2.373 123 M HA 0.388 4.868 4.480 0.000 0.000 0.290 123 M C -1.917 174.309 176.300 -0.122 0.000 1.143 123 M CA -0.519 54.808 55.300 0.045 0.000 0.949 123 M CB 2.506 35.154 32.600 0.079 0.000 1.756 123 M HN 0.644 nan 8.290 nan 0.000 0.494 124 R N 3.905 124.251 120.500 -0.255 0.000 2.513 124 R HA 0.718 5.058 4.340 0.000 0.000 0.301 124 R C -2.312 173.752 176.300 -0.395 0.000 0.968 124 R CA -0.632 55.181 56.100 -0.479 0.000 0.872 124 R CB 1.901 31.887 30.300 -0.524 0.000 1.177 124 R HN 0.733 nan 8.270 nan 0.000 0.444 125 L N 2.509 123.475 121.223 -0.428 0.000 2.346 125 L HA 0.546 4.886 4.340 0.000 0.000 0.274 125 L C -1.069 175.638 176.870 -0.272 0.000 1.007 125 L CA -0.237 54.397 54.840 -0.344 0.000 0.818 125 L CB 1.925 43.733 42.059 -0.420 0.000 1.284 125 L HN 0.760 nan 8.230 nan 0.000 0.424 126 E N 2.150 122.249 120.200 -0.169 0.000 2.290 126 E HA 0.659 5.009 4.350 0.000 0.000 0.274 126 E C -0.758 175.797 176.600 -0.076 0.000 0.889 126 E CA 0.017 56.347 56.400 -0.116 0.000 0.760 126 E CB 1.801 31.448 29.700 -0.088 0.000 1.206 126 E HN 0.842 nan 8.360 nan 0.000 0.419 127 G N 2.741 111.489 108.800 -0.087 0.000 2.563 127 G HA2 0.021 3.982 3.960 0.000 0.000 0.068 127 G HA3 0.021 3.982 3.960 0.000 0.000 0.068 127 G C -0.196 174.646 174.900 -0.096 0.000 1.001 127 G CA 0.376 45.415 45.100 -0.101 0.000 1.188 127 G HN 0.517 nan 8.290 nan 0.000 0.512 128 N N -1.734 116.862 118.700 -0.174 0.000 2.031 128 N HA -0.082 4.658 4.740 0.000 0.000 0.268 128 N C 0.994 176.503 175.510 -0.001 0.000 1.408 128 N CA 0.916 53.930 53.050 -0.060 0.000 1.088 128 N CB -0.192 38.305 38.487 0.017 0.000 1.411 128 N HN 0.588 nan 8.380 nan 0.000 0.738 129 Y N 1.393 121.741 120.300 0.079 0.000 2.490 129 Y HA 0.468 5.018 4.550 0.000 0.000 0.281 129 Y C 0.546 176.498 175.900 0.088 0.000 1.174 129 Y CA -0.097 58.043 58.100 0.067 0.000 1.295 129 Y CB -0.266 38.218 38.460 0.041 0.000 1.062 129 Y HN -0.103 nan 8.280 nan 0.000 0.522 130 R N 0.469 121.030 120.500 0.102 0.000 3.179 130 R HA 0.228 4.568 4.340 0.000 0.000 0.317 130 R C 0.434 176.817 176.300 0.139 0.000 1.331 130 R CA -0.142 56.061 56.100 0.172 0.000 1.184 130 R CB -1.033 29.360 30.300 0.156 0.000 1.408 130 R HN 0.259 nan 8.270 nan 0.000 0.598 131 N N 0.508 119.287 118.700 0.131 0.000 2.364 131 N HA -0.082 4.658 4.740 0.000 0.000 0.183 131 N C 0.726 176.299 175.510 0.105 0.000 1.022 131 N CA 1.158 54.274 53.050 0.110 0.000 0.883 131 N CB 0.275 38.818 38.487 0.094 0.000 0.965 131 N HN 0.363 nan 8.380 nan 0.000 0.438 132 L N -0.472 120.818 121.223 0.113 0.000 3.086 132 L HA 0.226 4.566 4.340 0.000 0.000 0.274 132 L C 1.216 178.153 176.870 0.112 0.000 1.184 132 L CA -0.114 54.784 54.840 0.097 0.000 1.002 132 L CB 0.274 42.380 42.059 0.078 0.000 1.383 132 L HN -0.083 nan 8.230 nan 0.000 0.582 133 N N 0.084 118.869 118.700 0.142 0.000 2.258 133 N HA 0.018 4.758 4.740 0.000 0.000 0.183 133 N C 0.542 176.152 175.510 0.165 0.000 1.029 133 N CA 0.599 53.742 53.050 0.156 0.000 0.857 133 N CB 0.088 38.694 38.487 0.199 0.000 1.008 133 N HN 0.175 nan 8.380 nan 0.000 0.433 134 N N 2.432 121.241 118.700 0.182 0.000 2.416 134 N HA 0.092 4.832 4.740 0.000 0.000 0.265 134 N C 0.646 176.301 175.510 0.242 0.000 1.195 134 N CA 0.118 53.297 53.050 0.214 0.000 0.943 134 N CB 0.841 39.455 38.487 0.212 0.000 1.115 134 N HN 0.153 nan 8.380 nan 0.000 0.481 135 L N 2.569 123.923 121.223 0.218 0.000 2.638 135 L HA 0.178 4.518 4.340 0.000 0.000 0.158 135 L C 1.147 178.155 176.870 0.231 0.000 1.081 135 L CA 0.139 55.080 54.840 0.168 0.000 1.434 135 L CB 0.105 42.243 42.059 0.131 0.000 2.076 135 L HN 0.394 nan 8.230 nan 0.000 0.470 136 K N -0.627 119.852 120.400 0.131 0.000 2.972 136 K HA 0.258 4.578 4.320 0.000 0.000 0.187 136 K C -0.894 175.744 176.600 0.062 0.000 1.122 136 K CA -0.096 56.255 56.287 0.107 0.000 1.080 136 K CB 1.020 33.405 32.500 -0.191 0.000 0.720 136 K HN 0.409 nan 8.250 nan 0.000 0.429 137 Q N 0.449 120.290 119.800 0.070 0.000 2.333 137 Q HA 0.213 4.553 4.340 0.000 0.000 0.266 137 Q C 0.729 176.728 176.000 -0.003 0.000 1.053 137 Q CA -0.479 55.346 55.803 0.037 0.000 0.890 137 Q CB 1.876 30.653 28.738 0.064 0.000 1.337 137 Q HN 0.188 nan 8.270 nan 0.000 0.474 138 E N 1.093 121.286 120.200 -0.011 0.000 2.017 138 E HA -0.154 4.196 4.350 0.000 0.000 0.193 138 E C -0.260 176.358 176.600 0.030 0.000 0.997 138 E CA 0.449 56.810 56.400 -0.066 0.000 0.804 138 E CB 0.075 29.735 29.700 -0.067 0.000 0.757 138 E HN 0.472 nan 8.360 nan 0.000 0.448 139 N N 1.001 119.806 118.700 0.174 0.000 2.131 139 N HA 0.002 4.742 4.740 0.000 0.000 0.276 139 N C -0.807 174.900 175.510 0.329 0.000 1.295 139 N CA 1.327 54.590 53.050 0.355 0.000 0.818 139 N CB 0.932 39.577 38.487 0.264 0.000 1.049 139 N HN 0.374 nan 8.380 nan 0.000 0.484 140 A N 2.990 126.066 122.820 0.427 0.000 1.819 140 A HA 0.206 4.526 4.320 0.000 0.000 0.279 140 A C -1.648 176.203 177.584 0.446 0.000 1.037 140 A CA -0.768 51.522 52.037 0.421 0.000 0.917 140 A CB -0.452 18.854 19.000 0.509 0.000 1.193 140 A HN 0.438 nan 8.150 nan 0.000 0.343 141 Y N 1.239 121.645 120.300 0.176 0.000 2.304 141 Y HA 0.605 5.155 4.550 0.000 0.000 0.328 141 Y C 0.404 176.343 175.900 0.064 0.000 1.123 141 Y CA -0.623 57.557 58.100 0.133 0.000 1.218 141 Y CB 1.234 39.664 38.460 -0.050 0.000 1.207 141 Y HN 0.682 nan 8.280 nan 0.000 0.495 142 L N 4.001 125.318 121.223 0.156 0.000 2.344 142 L HA 0.725 5.065 4.340 0.000 0.000 0.272 142 L C -1.364 175.375 176.870 -0.219 0.000 1.035 142 L CA -0.541 54.245 54.840 -0.091 0.000 0.807 142 L CB 1.074 42.964 42.059 -0.282 0.000 1.237 142 L HN 0.523 nan 8.230 nan 0.000 0.442 143 L N 4.614 125.662 121.223 -0.291 0.000 2.415 143 L HA 0.696 5.036 4.340 0.000 0.000 0.256 143 L C -0.988 175.768 176.870 -0.189 0.000 1.010 143 L CA -0.189 54.408 54.840 -0.404 0.000 0.826 143 L CB 2.060 43.521 42.059 -0.996 0.000 1.405 143 L HN 0.444 nan 8.230 nan 0.000 0.410 144 I N 0.797 121.375 120.570 0.013 0.000 2.908 144 I HA 0.638 4.808 4.170 0.000 0.000 0.300 144 I C -1.271 175.025 176.117 0.299 0.000 1.385 144 I CA -0.730 60.651 61.300 0.135 0.000 1.004 144 I CB 2.634 40.537 38.000 -0.162 0.000 1.309 144 I HN 0.669 nan 8.210 nan 0.000 0.449 145 R N 3.445 124.119 120.500 0.289 0.000 2.604 145 R HA 0.874 5.214 4.340 0.000 0.000 0.270 145 R C -0.982 175.454 176.300 0.226 0.000 1.052 145 R CA -0.956 55.286 56.100 0.236 0.000 0.902 145 R CB 2.288 32.609 30.300 0.034 0.000 1.233 145 R HN 0.735 nan 8.270 nan 0.000 0.455 146 R N 0.000 120.631 120.500 0.219 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.182 56.100 0.136 0.000 0.921 146 R CB 0.000 30.351 30.300 0.085 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535