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 3k7a_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 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 N N 0.786 119.506 118.700 0.032 0.000 2.774 3 N HA 0.703 5.443 4.740 -0.000 0.000 0.264 3 N C -1.258 174.285 175.510 0.055 0.000 1.415 3 N CA -0.431 52.648 53.050 0.048 0.000 0.815 3 N CB 2.176 40.701 38.487 0.063 0.000 1.514 3 N HN 0.354 nan 8.380 nan 0.000 0.523 4 T N 0.545 115.142 114.554 0.071 0.000 2.900 4 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 4 T C 1.055 175.823 174.700 0.113 0.000 1.044 4 T CA -0.468 61.685 62.100 0.089 0.000 0.995 4 T CB 1.654 70.571 68.868 0.083 0.000 1.072 4 T HN 0.273 nan 8.240 nan 0.000 0.473 5 L N 0.484 121.797 121.223 0.149 0.000 2.653 5 L HA 0.562 4.902 4.340 -0.000 0.000 0.230 5 L C -0.358 176.677 176.870 0.276 0.000 1.055 5 L CA 0.191 55.143 54.840 0.187 0.000 0.880 5 L CB 0.549 42.718 42.059 0.182 0.000 1.195 5 L HN 0.517 nan 8.230 nan 0.000 0.492 6 F N -0.102 119.894 119.950 0.077 0.000 2.641 6 F HA 0.528 5.055 4.527 -0.000 0.000 0.308 6 F C -1.911 173.951 175.800 0.104 0.000 1.105 6 F CA -0.834 57.220 58.000 0.090 0.000 0.964 6 F CB 2.002 41.034 39.000 0.053 0.000 1.294 6 F HN -0.278 nan 8.300 nan 0.000 0.442 7 D N 3.465 123.532 120.400 -0.556 0.000 2.966 7 D HA 0.369 5.009 4.640 -0.000 0.000 0.222 7 D C -2.137 173.889 176.300 -0.456 0.000 1.292 7 D CA 0.037 53.878 54.000 -0.264 0.000 0.907 7 D CB 2.182 42.913 40.800 -0.114 0.000 1.621 7 D HN 0.674 nan 8.370 nan 0.000 0.557 8 D N 1.744 122.070 120.400 -0.124 0.000 2.720 8 D HA 0.383 5.023 4.640 -0.000 0.000 0.239 8 D C -1.188 175.152 176.300 0.068 0.000 1.218 8 D CA -0.393 53.544 54.000 -0.105 0.000 0.748 8 D CB 1.517 42.204 40.800 -0.187 0.000 1.387 8 D HN 0.250 nan 8.370 nan 0.000 0.438 9 I N 2.605 123.131 120.570 -0.074 0.000 2.354 9 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 9 I C -0.496 175.558 176.117 -0.105 0.000 0.989 9 I CA -0.633 60.684 61.300 0.029 0.000 1.188 9 I CB 0.882 38.892 38.000 0.016 0.000 1.342 9 I HN 0.205 nan 8.210 nan 0.000 0.457 10 F N 3.098 123.079 119.950 0.052 0.000 2.557 10 F HA 0.517 5.044 4.527 0.000 0.000 0.336 10 F C 0.182 176.001 175.800 0.031 0.000 1.058 10 F CA -0.748 57.279 58.000 0.044 0.000 0.988 10 F CB 1.345 40.370 39.000 0.043 0.000 1.275 10 F HN 0.321 nan 8.300 nan 0.000 0.488 11 Q N 1.081 121.018 119.800 0.228 0.000 2.339 11 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 11 Q C -1.659 174.412 176.000 0.119 0.000 1.027 11 Q CA -0.523 55.356 55.803 0.128 0.000 0.759 11 Q CB 1.558 30.341 28.738 0.074 0.000 1.244 11 Q HN 0.476 nan 8.270 nan 0.000 0.464 12 V N 3.767 123.733 119.914 0.086 0.000 2.485 12 V HA 0.077 4.197 4.120 -0.000 0.000 0.287 12 V C 0.992 177.110 176.094 0.041 0.000 1.022 12 V CA 1.000 63.332 62.300 0.054 0.000 1.067 12 V CB 0.632 32.474 31.823 0.031 0.000 0.967 12 V HN 1.027 nan 8.190 nan 0.000 0.479 13 S N 2.664 118.387 115.700 0.037 0.000 2.502 13 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 13 S C 0.446 175.058 174.600 0.019 0.000 1.061 13 S CA -0.103 58.115 58.200 0.029 0.000 0.935 13 S CB 0.405 63.626 63.200 0.034 0.000 0.809 13 S HN 0.767 nan 8.310 nan 0.000 0.510 14 E N 0.030 120.239 120.200 0.015 0.000 2.340 14 E HA 0.614 4.964 4.350 -0.000 0.000 0.273 14 E C -2.111 174.492 176.600 0.005 0.000 0.891 14 E CA -0.828 55.578 56.400 0.011 0.000 0.757 14 E CB 2.529 32.237 29.700 0.013 0.000 1.231 14 E HN 0.083 nan 8.360 nan 0.000 0.439 15 V N 3.175 123.092 119.914 0.006 0.000 2.447 15 V HA 0.252 4.372 4.120 -0.000 0.000 0.292 15 V C -1.225 174.878 176.094 0.015 0.000 1.021 15 V CA -0.747 61.556 62.300 0.004 0.000 0.850 15 V CB 1.620 33.442 31.823 -0.001 0.000 1.005 15 V HN 0.678 nan 8.190 nan 0.000 0.426 16 D N 7.004 127.418 120.400 0.023 0.000 2.453 16 D HA 0.498 5.138 4.640 -0.000 0.000 0.238 16 D C -2.429 173.914 176.300 0.072 0.000 1.088 16 D CA -1.792 52.233 54.000 0.041 0.000 0.854 16 D CB 2.482 43.307 40.800 0.041 0.000 1.076 16 D HN 0.293 nan 8.370 nan 0.000 0.533 17 P HA 0.277 nan 4.420 nan 0.000 0.214 17 P C 0.346 177.721 177.300 0.125 0.000 1.849 17 P CA -0.521 62.655 63.100 0.126 0.000 1.022 17 P CB 0.505 32.257 31.700 0.085 0.000 1.912 18 G N 2.882 111.782 108.800 0.167 0.000 2.690 18 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.294 18 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.294 18 G C 0.630 175.445 174.900 -0.141 0.000 0.793 18 G CA -0.341 44.795 45.100 0.061 0.000 1.818 18 G HN 0.248 nan 8.290 nan 0.000 0.515 19 R N -0.340 120.062 120.500 -0.163 0.000 3.531 19 R HA -0.175 4.165 4.340 -0.000 0.000 0.280 19 R C -1.094 174.913 176.300 -0.489 0.000 1.130 19 R CA 0.880 56.801 56.100 -0.298 0.000 0.757 19 R CB -2.352 27.747 30.300 -0.336 0.000 1.218 19 R HN 0.716 nan 8.270 nan 0.000 0.454 20 Y N -0.989 119.316 120.300 0.007 0.000 2.406 20 Y HA 0.347 4.897 4.550 -0.000 0.000 0.340 20 Y C 1.302 177.209 175.900 0.011 0.000 0.975 20 Y CA -1.007 57.099 58.100 0.010 0.000 1.056 20 Y CB 1.479 39.947 38.460 0.013 0.000 1.210 20 Y HN -0.185 nan 8.280 nan 0.000 0.448 21 N N 1.417 120.216 118.700 0.163 0.000 2.409 21 N HA 0.006 4.746 4.740 -0.000 0.000 0.174 21 N C 0.587 176.152 175.510 0.091 0.000 1.037 21 N CA 0.861 53.968 53.050 0.095 0.000 0.898 21 N CB 0.286 38.811 38.487 0.063 0.000 1.010 21 N HN 0.613 nan 8.380 nan 0.000 0.445 22 K N -0.036 120.428 120.400 0.106 0.000 2.402 22 K HA 0.285 4.605 4.320 -0.000 0.000 0.204 22 K C -0.377 176.259 176.600 0.060 0.000 1.056 22 K CA 0.073 56.404 56.287 0.074 0.000 1.069 22 K CB 1.826 34.363 32.500 0.061 0.000 0.888 22 K HN -0.153 nan 8.250 nan 0.000 0.546 23 V N 0.954 120.904 119.914 0.059 0.000 2.735 23 V HA 0.336 4.456 4.120 -0.000 0.000 0.310 23 V C -0.878 175.218 176.094 0.003 0.000 1.061 23 V CA -0.884 61.397 62.300 -0.032 0.000 0.913 23 V CB 2.060 33.736 31.823 -0.245 0.000 1.005 23 V HN 0.113 nan 8.190 nan 0.000 0.428 24 C N 3.923 123.213 119.300 -0.017 0.000 2.516 24 C HA 0.455 4.915 4.460 -0.000 0.000 0.338 24 C C 0.204 175.178 174.990 -0.028 0.000 1.132 24 C CA -1.033 57.989 59.018 0.006 0.000 1.310 24 C CB 1.314 29.065 27.740 0.019 0.000 1.898 24 C HN 0.968 nan 8.230 nan 0.000 0.452 25 R N 3.286 123.776 120.500 -0.017 0.000 2.343 25 R HA 0.416 4.756 4.340 -0.000 0.000 0.326 25 R C -0.720 175.563 176.300 -0.028 0.000 1.055 25 R CA 0.195 56.277 56.100 -0.029 0.000 0.961 25 R CB 0.094 30.393 30.300 -0.002 0.000 0.978 25 R HN 0.737 nan 8.270 nan 0.000 0.443 26 I N 4.077 124.612 120.570 -0.058 0.000 2.325 26 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 26 I C 0.017 176.093 176.117 -0.069 0.000 1.019 26 I CA -0.086 61.176 61.300 -0.062 0.000 1.302 26 I CB 1.492 39.439 38.000 -0.089 0.000 1.401 26 I HN 0.616 nan 8.210 nan 0.000 0.485 27 E N 5.887 126.064 120.200 -0.038 0.000 2.173 27 E HA 0.526 4.876 4.350 -0.000 0.000 0.249 27 E C -0.895 175.702 176.600 -0.004 0.000 0.923 27 E CA -0.430 55.953 56.400 -0.029 0.000 0.754 27 E CB 1.079 30.776 29.700 -0.005 0.000 1.177 27 E HN 0.673 nan 8.360 nan 0.000 0.430 28 A N 2.559 125.370 122.820 -0.016 0.000 2.304 28 A HA 0.781 5.101 4.320 -0.000 0.000 0.323 28 A C -0.128 177.588 177.584 0.221 0.000 1.195 28 A CA -0.480 51.600 52.037 0.072 0.000 0.826 28 A CB 1.192 20.222 19.000 0.050 0.000 1.184 28 A HN 0.621 nan 8.150 nan 0.000 0.496 29 A N 1.578 124.530 122.820 0.220 0.000 2.304 29 A HA 0.634 4.954 4.320 -0.000 0.000 0.271 29 A C 0.669 178.407 177.584 0.257 0.000 1.091 29 A CA 0.124 52.297 52.037 0.226 0.000 0.812 29 A CB 0.361 19.426 19.000 0.108 0.000 1.056 29 A HN 1.373 nan 8.150 nan 0.000 0.489 30 S N 0.006 115.742 115.700 0.060 0.000 2.508 30 S HA 0.490 4.960 4.470 -0.000 0.000 0.284 30 S C 0.094 174.573 174.600 -0.201 0.000 1.192 30 S CA -0.391 57.599 58.200 -0.349 0.000 1.070 30 S CB 0.317 63.217 63.200 -0.500 0.000 1.004 30 S HN 0.717 nan 8.310 nan 0.000 0.493 31 T N 4.723 119.135 114.554 -0.235 0.000 2.832 31 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 31 T C 0.713 175.326 174.700 -0.145 0.000 0.968 31 T CA 0.176 62.195 62.100 -0.135 0.000 1.107 31 T CB 0.809 69.619 68.868 -0.097 0.000 0.916 31 T HN 0.957 nan 8.240 nan 0.000 0.517 32 T N 2.490 116.986 114.554 -0.096 0.000 13.383 32 T HA -0.161 4.189 4.350 -0.000 0.000 0.405 32 T C -0.135 174.525 174.700 -0.067 0.000 1.549 32 T CA 0.015 62.063 62.100 -0.087 0.000 2.537 32 T CB -0.828 67.973 68.868 -0.113 0.000 2.611 32 T HN 0.658 nan 8.240 nan 0.000 0.322 33 Q N 2.018 121.780 119.800 -0.063 0.000 2.372 33 Q HA 0.392 4.732 4.340 -0.000 0.000 0.259 33 Q C -0.123 175.877 176.000 0.000 0.000 0.993 33 Q CA -0.473 55.318 55.803 -0.020 0.000 0.854 33 Q CB 1.216 29.963 28.738 0.017 0.000 1.231 33 Q HN 0.381 nan 8.270 nan 0.000 0.462 34 D N 1.865 122.268 120.400 0.004 0.000 2.354 34 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 34 D C 0.994 177.314 176.300 0.033 0.000 0.970 34 D CA 1.267 55.275 54.000 0.014 0.000 0.905 34 D CB 0.477 41.284 40.800 0.011 0.000 0.903 34 D HN 0.617 nan 8.370 nan 0.000 0.508 35 Q N -0.199 119.629 119.800 0.048 0.000 2.123 35 Q HA -0.046 4.294 4.340 -0.000 0.000 0.199 35 Q C 1.229 177.272 176.000 0.073 0.000 0.966 35 Q CA 0.357 56.197 55.803 0.062 0.000 0.845 35 Q CB 0.163 28.951 28.738 0.083 0.000 0.907 35 Q HN 0.196 nan 8.270 nan 0.000 0.439 36 C N 2.227 121.584 119.300 0.094 0.000 2.566 36 C HA 0.303 4.763 4.460 -0.000 0.000 0.393 36 C C -0.266 174.825 174.990 0.169 0.000 1.309 36 C CA -0.238 58.860 59.018 0.134 0.000 1.801 36 C CB -0.849 26.988 27.740 0.162 0.000 2.493 36 C HN 0.208 nan 8.230 nan 0.000 0.575 37 K N 4.081 124.593 120.400 0.186 0.000 2.477 37 K HA 0.767 5.087 4.320 -0.000 0.000 0.255 37 K C -1.549 175.132 176.600 0.136 0.000 0.952 37 K CA -0.753 55.648 56.287 0.189 0.000 0.826 37 K CB 2.035 34.584 32.500 0.082 0.000 1.331 37 K HN 0.541 nan 8.250 nan 0.000 0.437 38 L N 0.543 121.799 121.223 0.054 0.000 2.436 38 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 38 L C -1.451 175.333 176.870 -0.144 0.000 0.974 38 L CA 0.137 54.876 54.840 -0.168 0.000 0.826 38 L CB 2.362 44.067 42.059 -0.590 0.000 1.291 38 L HN 0.608 nan 8.230 nan 0.000 0.406 39 T N 5.540 120.007 114.554 -0.145 0.000 2.807 39 T HA 0.800 5.150 4.350 -0.000 0.000 0.279 39 T C -1.331 173.295 174.700 -0.124 0.000 0.993 39 T CA -0.377 61.663 62.100 -0.099 0.000 0.970 39 T CB 1.455 70.299 68.868 -0.040 0.000 0.950 39 T HN 0.598 nan 8.240 nan 0.000 0.441 40 L N 2.196 123.345 121.223 -0.123 0.000 2.549 40 L HA 0.466 4.806 4.340 -0.000 0.000 0.259 40 L C -1.792 175.000 176.870 -0.130 0.000 0.934 40 L CA -0.449 54.300 54.840 -0.152 0.000 0.865 40 L CB 2.227 44.131 42.059 -0.258 0.000 1.352 40 L HN 0.546 nan 8.230 nan 0.000 0.410 41 D N 5.072 125.401 120.400 -0.118 0.000 2.225 41 D HA 0.532 5.172 4.640 -0.000 0.000 0.248 41 D C -0.616 175.598 176.300 -0.143 0.000 1.096 41 D CA 0.216 54.148 54.000 -0.112 0.000 0.863 41 D CB 2.033 42.778 40.800 -0.091 0.000 1.156 41 D HN 0.415 nan 8.370 nan 0.000 0.450 42 I N 1.999 122.506 120.570 -0.105 0.000 2.619 42 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 42 I C 0.162 176.330 176.117 0.085 0.000 1.100 42 I CA -0.784 60.479 61.300 -0.062 0.000 1.043 42 I CB 2.343 40.223 38.000 -0.201 0.000 1.239 42 I HN 0.148 nan 8.210 nan 0.000 0.420 43 N N 5.471 124.321 118.700 0.250 0.000 2.543 43 N HA 0.009 4.749 4.740 -0.000 0.000 0.289 43 N C 0.866 176.510 175.510 0.223 0.000 1.223 43 N CA 0.282 53.450 53.050 0.197 0.000 1.080 43 N CB 0.807 39.389 38.487 0.159 0.000 1.450 43 N HN 0.440 nan 8.380 nan 0.000 0.501 44 V N 2.496 122.489 119.914 0.133 0.000 2.688 44 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 44 V C 2.259 178.401 176.094 0.081 0.000 1.084 44 V CA 1.523 63.881 62.300 0.097 0.000 1.103 44 V CB -0.465 31.385 31.823 0.046 0.000 0.688 44 V HN 0.649 nan 8.190 nan 0.000 0.480 45 E N 0.137 120.387 120.200 0.084 0.000 2.028 45 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 45 E C 2.117 178.766 176.600 0.081 0.000 0.988 45 E CA 1.333 57.772 56.400 0.065 0.000 0.799 45 E CB -0.054 29.678 29.700 0.054 0.000 0.755 45 E HN 0.584 nan 8.360 nan 0.000 0.447 46 L N -0.775 120.519 121.223 0.117 0.000 2.270 46 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 46 L C 0.527 177.549 176.870 0.254 0.000 1.104 46 L CA 0.096 55.015 54.840 0.132 0.000 0.804 46 L CB 0.349 42.451 42.059 0.072 0.000 0.937 46 L HN 0.074 nan 8.230 nan 0.000 0.450 47 F N 1.373 121.395 119.950 0.120 0.000 2.902 47 F HA 0.462 4.989 4.527 -0.000 0.000 0.368 47 F C -2.802 173.055 175.800 0.095 0.000 1.202 47 F CA -2.444 55.649 58.000 0.155 0.000 1.109 47 F CB 1.127 40.342 39.000 0.358 0.000 1.418 47 F HN -0.276 nan 8.300 nan 0.000 0.527 48 P HA 0.433 nan 4.420 nan 0.000 0.279 48 P C -1.134 175.915 177.300 -0.419 0.000 1.239 48 P CA -0.191 62.744 63.100 -0.275 0.000 0.789 48 P CB 1.782 33.373 31.700 -0.182 0.000 0.933 49 V N 1.262 121.047 119.914 -0.215 0.000 3.114 49 V HA 0.861 4.981 4.120 -0.000 0.000 0.308 49 V C -0.054 175.991 176.094 -0.082 0.000 1.168 49 V CA -0.598 61.607 62.300 -0.158 0.000 1.015 49 V CB 2.054 33.825 31.823 -0.086 0.000 1.050 49 V HN 0.751 nan 8.190 nan 0.000 0.433 50 A N 1.138 123.924 122.820 -0.057 0.000 2.566 50 A HA 0.990 5.310 4.320 -0.000 0.000 0.291 50 A C -0.312 177.263 177.584 -0.015 0.000 1.278 50 A CA -0.227 51.790 52.037 -0.033 0.000 0.711 50 A CB 0.937 19.915 19.000 -0.036 0.000 1.332 50 A HN 1.721 nan 8.150 nan 0.000 0.478 51 A N 0.065 122.880 122.820 -0.009 0.000 2.444 51 A HA 0.503 4.823 4.320 -0.000 0.000 0.273 51 A C 0.088 177.674 177.584 0.004 0.000 1.136 51 A CA 0.439 52.476 52.037 0.000 0.000 0.799 51 A CB -1.019 17.981 19.000 0.001 0.000 1.081 51 A HN 1.015 nan 8.150 nan 0.000 0.509 52 Q N 1.376 121.183 119.800 0.012 0.000 2.420 52 Q HA -0.131 4.209 4.340 -0.000 0.000 0.359 52 Q C -1.129 174.882 176.000 0.019 0.000 1.403 52 Q CA 0.780 56.595 55.803 0.019 0.000 0.982 52 Q CB -0.817 27.931 28.738 0.016 0.000 1.137 52 Q HN 0.861 nan 8.270 nan 0.000 0.317 53 D N 0.485 120.901 120.400 0.027 0.000 2.340 53 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 53 D C 0.057 176.392 176.300 0.060 0.000 1.001 53 D CA -0.408 53.611 54.000 0.031 0.000 0.888 53 D CB 1.476 42.286 40.800 0.017 0.000 1.310 53 D HN 0.308 nan 8.370 nan 0.000 0.474 54 S N 1.182 116.919 115.700 0.062 0.000 3.170 54 S HA 0.405 4.875 4.470 -0.000 0.000 0.257 54 S C 0.119 174.785 174.600 0.110 0.000 1.284 54 S CA -0.790 57.457 58.200 0.079 0.000 0.973 54 S CB -0.477 62.755 63.200 0.053 0.000 1.330 54 S HN 0.257 nan 8.310 nan 0.000 0.493 55 L N 2.590 123.903 121.223 0.150 0.000 2.326 55 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 55 L C 0.352 177.350 176.870 0.213 0.000 1.092 55 L CA -0.462 54.485 54.840 0.179 0.000 0.810 55 L CB 1.106 43.261 42.059 0.159 0.000 1.153 55 L HN 0.413 nan 8.230 nan 0.000 0.439 56 T N 2.709 117.380 114.554 0.195 0.000 2.744 56 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 56 T C -0.043 174.809 174.700 0.254 0.000 0.957 56 T CA -0.367 61.861 62.100 0.214 0.000 1.002 56 T CB 1.405 70.375 68.868 0.170 0.000 0.919 56 T HN 0.195 nan 8.240 nan 0.000 0.468 57 V N 3.894 123.989 119.914 0.301 0.000 2.581 57 V HA 0.693 4.813 4.120 -0.000 0.000 0.303 57 V C 0.078 176.342 176.094 0.283 0.000 1.041 57 V CA -0.626 61.829 62.300 0.258 0.000 0.907 57 V CB 2.150 34.147 31.823 0.289 0.000 0.994 57 V HN 0.997 nan 8.190 nan 0.000 0.442 58 T N 4.741 119.388 114.554 0.155 0.000 2.952 58 T HA 0.586 4.936 4.350 -0.000 0.000 0.305 58 T C 0.357 175.095 174.700 0.064 0.000 1.064 58 T CA -0.321 61.860 62.100 0.136 0.000 1.008 58 T CB 1.946 70.834 68.868 0.034 0.000 1.078 58 T HN 0.330 nan 8.240 nan 0.000 0.459 59 I N 1.417 122.075 120.570 0.147 0.000 5.336 59 I HA 0.535 4.705 4.170 -0.000 0.000 0.226 59 I C 1.322 177.513 176.117 0.123 0.000 0.934 59 I CA 0.167 61.522 61.300 0.091 0.000 1.596 59 I CB -0.335 37.709 38.000 0.074 0.000 1.414 59 I HN 0.928 nan 8.210 nan 0.000 0.450 60 A N 0.730 123.638 122.820 0.147 0.000 6.495 60 A HA -0.173 4.147 4.320 -0.000 0.000 0.228 60 A C 0.284 177.990 177.584 0.202 0.000 2.309 60 A CA 0.298 52.420 52.037 0.141 0.000 0.692 60 A CB -1.550 17.499 19.000 0.082 0.000 0.890 60 A HN 1.112 nan 8.150 nan 0.000 0.359 61 S N -1.904 113.901 115.700 0.175 0.000 2.607 61 S HA 0.661 5.131 4.470 -0.000 0.000 0.196 61 S C -0.136 174.545 174.600 0.134 0.000 0.911 61 S CA 1.149 59.513 58.200 0.274 0.000 1.133 61 S CB -0.199 63.153 63.200 0.253 0.000 1.612 61 S HN 2.672 nan 8.310 nan 0.000 0.437 62 S N 1.455 117.077 115.700 -0.131 0.000 4.390 62 S HA 0.575 5.045 4.470 -0.000 0.000 0.188 62 S C -0.188 174.084 174.600 -0.547 0.000 1.268 62 S CA -0.584 57.476 58.200 -0.234 0.000 1.105 62 S CB -0.502 62.644 63.200 -0.090 0.000 2.050 62 S HN 0.457 nan 8.310 nan 0.000 0.689 77 R N 1.284 121.818 120.500 0.058 0.000 0.993 77 R HA -0.063 4.277 4.340 -0.000 0.000 0.431 77 R C -0.015 176.330 176.300 0.075 0.000 1.365 77 R CA 0.380 56.511 56.100 0.052 0.000 1.251 77 R CB -1.158 29.162 30.300 0.034 0.000 3.538 77 R HN 0.611 nan 8.270 nan 0.000 0.512 78 S N 1.020 116.763 115.700 0.072 0.000 2.558 78 S HA 0.124 4.594 4.470 -0.000 0.000 0.288 78 S C -0.032 174.654 174.600 0.143 0.000 1.318 78 S CA -0.476 57.790 58.200 0.110 0.000 1.056 78 S CB 0.542 63.794 63.200 0.086 0.000 0.853 78 S HN 0.466 nan 8.310 nan 0.000 0.505 79 W N 3.277 124.574 121.300 -0.005 0.000 2.238 79 W HA 0.405 5.065 4.660 -0.000 0.000 0.321 79 W C 0.323 176.839 176.519 -0.005 0.000 1.293 79 W CA -0.683 56.656 57.345 -0.011 0.000 1.204 79 W CB 0.523 29.976 29.460 -0.012 0.000 1.167 79 W HN 0.670 nan 8.180 nan 0.000 0.553 80 R N 5.639 125.685 120.500 -0.758 0.000 2.856 80 R HA 0.462 4.802 4.340 -0.000 0.000 0.258 80 R C -1.857 173.592 176.300 -1.418 0.000 1.066 80 R CA -1.482 54.169 56.100 -0.748 0.000 1.045 80 R CB 1.491 31.544 30.300 -0.412 0.000 1.178 80 R HN 0.313 nan 8.270 nan 0.000 0.499 81 P HA 0.270 nan 4.420 nan 0.000 0.184 81 P C -2.015 175.092 177.300 -0.323 0.000 1.074 81 P CA 0.120 62.810 63.100 -0.682 0.000 0.790 81 P CB -0.749 30.780 31.700 -0.285 0.000 0.843 82 P HA 0.120 nan 4.420 nan 0.000 0.330 82 P C 0.653 177.891 177.300 -0.104 0.000 1.414 82 P CA 0.253 63.294 63.100 -0.099 0.000 0.878 82 P CB -0.236 31.433 31.700 -0.052 0.000 2.176 83 Q N -1.845 117.914 119.800 -0.068 0.000 1.914 83 Q HA -0.331 4.009 4.340 -0.000 0.000 0.171 83 Q C 1.700 177.665 176.000 -0.057 0.000 2.928 83 Q CA 2.028 57.795 55.803 -0.060 0.000 0.246 83 Q CB -2.300 26.396 28.738 -0.069 0.000 0.256 83 Q HN 0.545 nan 8.270 nan 0.000 0.386 84 A N 0.548 123.322 122.820 -0.077 0.000 2.225 84 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 84 A C 1.914 179.472 177.584 -0.043 0.000 1.164 84 A CA 1.621 53.617 52.037 -0.068 0.000 0.710 84 A CB -0.742 18.200 19.000 -0.097 0.000 0.780 84 A HN 0.646 nan 8.150 nan 0.000 0.473 85 G N -1.120 107.658 108.800 -0.036 0.000 2.527 85 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 85 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 85 G C 0.915 175.808 174.900 -0.012 0.000 1.117 85 G CA 1.072 46.163 45.100 -0.016 0.000 0.759 85 G HN 0.468 nan 8.290 nan 0.000 0.556 86 D N -1.038 119.351 120.400 -0.018 0.000 2.571 86 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 86 D C 1.322 177.612 176.300 -0.017 0.000 1.267 86 D CA -0.174 53.818 54.000 -0.014 0.000 0.823 86 D CB 0.647 41.439 40.800 -0.014 0.000 1.056 86 D HN 0.259 nan 8.370 nan 0.000 0.494 87 R N -0.539 119.948 120.500 -0.021 0.000 2.893 87 R HA 0.329 4.669 4.340 -0.000 0.000 0.108 87 R C 0.434 176.723 176.300 -0.019 0.000 0.889 87 R CA -0.537 55.549 56.100 -0.023 0.000 0.627 87 R CB -0.283 29.997 30.300 -0.034 0.000 0.778 87 R HN -0.042 nan 8.270 nan 0.000 0.360 88 S N 1.140 116.825 115.700 -0.025 0.000 2.568 88 S HA 0.247 4.717 4.470 -0.000 0.000 0.282 88 S C -0.014 174.578 174.600 -0.013 0.000 1.338 88 S CA -0.115 58.072 58.200 -0.022 0.000 1.045 88 S CB 0.198 63.378 63.200 -0.034 0.000 0.873 88 S HN 0.355 nan 8.310 nan 0.000 0.516 89 L N 1.581 122.803 121.223 -0.002 0.000 2.487 89 L HA 0.356 4.696 4.340 -0.000 0.000 0.261 89 L C 0.260 177.153 176.870 0.039 0.000 1.223 89 L CA -0.496 54.355 54.840 0.018 0.000 0.883 89 L CB 0.915 42.987 42.059 0.021 0.000 1.065 89 L HN 0.918 nan 8.230 nan 0.000 0.488 90 A N 0.451 123.295 122.820 0.039 0.000 2.604 90 A HA 0.083 4.403 4.320 -0.000 0.000 0.248 90 A C 1.034 178.730 177.584 0.187 0.000 1.466 90 A CA 0.165 52.261 52.037 0.098 0.000 1.222 90 A CB -0.622 18.403 19.000 0.041 0.000 0.945 90 A HN 0.695 nan 8.150 nan 0.000 0.600 91 D N -0.894 119.593 120.400 0.144 0.000 2.370 91 D HA -0.047 4.593 4.640 -0.000 0.000 0.230 91 D C -0.015 176.371 176.300 0.144 0.000 1.143 91 D CA -0.137 53.958 54.000 0.158 0.000 0.834 91 D CB -0.235 40.619 40.800 0.091 0.000 0.944 91 D HN 0.370 nan 8.370 nan 0.000 0.504 92 D N -0.054 120.419 120.400 0.122 0.000 2.407 92 D HA -0.082 4.558 4.640 -0.000 0.000 0.234 92 D C -0.194 175.925 176.300 -0.302 0.000 1.029 92 D CA 0.678 54.610 54.000 -0.113 0.000 0.937 92 D CB 0.122 40.785 40.800 -0.229 0.000 0.882 92 D HN 0.384 nan 8.370 nan 0.000 0.531 93 Y N -0.354 119.964 120.300 0.030 0.000 2.753 93 Y HA 0.233 4.783 4.550 -0.000 0.000 0.324 93 Y C 1.285 177.204 175.900 0.032 0.000 1.147 93 Y CA -1.107 57.010 58.100 0.030 0.000 1.173 93 Y CB 0.954 39.425 38.460 0.019 0.000 1.361 93 Y HN -0.357 nan 8.280 nan 0.000 0.545 94 D N -1.091 119.426 120.400 0.195 0.000 3.012 94 D HA -0.041 4.599 4.640 -0.000 0.000 0.284 94 D C -0.526 175.785 176.300 0.017 0.000 1.259 94 D CA 0.562 54.639 54.000 0.129 0.000 1.036 94 D CB -0.155 40.795 40.800 0.250 0.000 1.167 94 D HN 0.432 nan 8.370 nan 0.000 0.429 95 Y N 1.886 121.960 120.300 -0.378 0.000 2.336 95 Y HA 0.347 4.897 4.550 -0.000 0.000 0.335 95 Y C -0.770 174.971 175.900 -0.265 0.000 1.046 95 Y CA -0.228 57.598 58.100 -0.457 0.000 1.198 95 Y CB 0.714 38.557 38.460 -1.028 0.000 1.182 95 Y HN -0.311 nan 8.280 nan 0.000 0.502 96 V N 7.706 127.529 119.914 -0.152 0.000 2.808 96 V HA 0.416 4.536 4.120 -0.000 0.000 0.308 96 V C -0.407 175.652 176.094 -0.058 0.000 1.099 96 V CA -0.962 61.324 62.300 -0.023 0.000 0.920 96 V CB 1.806 33.641 31.823 0.020 0.000 1.014 96 V HN 0.903 nan 8.190 nan 0.000 0.425 97 M N 2.985 122.629 119.600 0.073 0.000 2.821 97 M HA 0.693 5.173 4.480 -0.000 0.000 0.294 97 M C -1.694 174.785 176.300 0.298 0.000 1.195 97 M CA -0.894 54.483 55.300 0.128 0.000 0.784 97 M CB 2.786 35.383 32.600 -0.006 0.000 1.755 97 M HN 0.713 nan 8.290 nan 0.000 0.477 98 Y N -0.606 119.812 120.300 0.197 0.000 2.519 98 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 98 Y C -0.941 174.913 175.900 -0.077 0.000 1.089 98 Y CA -0.518 57.524 58.100 -0.096 0.000 1.025 98 Y CB 1.936 40.144 38.460 -0.420 0.000 1.318 98 Y HN 0.704 nan 8.280 nan 0.000 0.452 99 G N 1.533 109.729 108.800 -1.006 0.000 2.606 99 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 99 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 99 G C -1.779 172.616 174.900 -0.841 0.000 1.360 99 G CA -0.931 43.536 45.100 -1.055 0.000 0.783 99 G HN 0.535 nan 8.290 nan 0.000 0.484 100 T N 0.467 114.689 114.554 -0.554 0.000 2.807 100 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 100 T C 0.204 174.737 174.700 -0.278 0.000 0.993 100 T CA 0.076 61.974 62.100 -0.336 0.000 0.970 100 T CB 1.549 70.276 68.868 -0.234 0.000 0.950 100 T HN 1.072 nan 8.240 nan 0.000 0.441 101 A N 2.445 125.043 122.820 -0.371 0.000 2.331 101 A HA 0.644 4.964 4.320 -0.000 0.000 0.283 101 A C 0.225 177.714 177.584 -0.158 0.000 1.142 101 A CA -0.567 51.089 52.037 -0.635 0.000 0.812 101 A CB 0.157 18.572 19.000 -0.974 0.000 1.074 101 A HN 1.070 nan 8.150 nan 0.000 0.497 102 Y N 1.140 121.315 120.300 -0.208 0.000 2.678 102 Y HA 0.494 5.044 4.550 0.000 0.000 0.274 102 Y C 0.732 176.653 175.900 0.035 0.000 1.114 102 Y CA -0.033 58.020 58.100 -0.078 0.000 1.274 102 Y CB 0.105 38.508 38.460 -0.096 0.000 1.438 102 Y HN 0.451 nan 8.280 nan 0.000 0.493 103 K N 0.425 120.683 120.400 -0.237 0.000 2.259 103 K HA 0.441 4.761 4.320 -0.000 0.000 0.252 103 K C -2.164 174.534 176.600 0.163 0.000 0.936 103 K CA -0.833 55.478 56.287 0.040 0.000 0.810 103 K CB 1.209 33.714 32.500 0.009 0.000 1.143 103 K HN 0.037 nan 8.250 nan 0.000 0.427 104 F N 2.374 122.289 119.950 -0.059 0.000 2.403 104 F HA 0.356 4.883 4.527 -0.000 0.000 0.355 104 F C 0.123 175.921 175.800 -0.004 0.000 1.119 104 F CA -0.583 57.383 58.000 -0.057 0.000 1.007 104 F CB 1.626 40.584 39.000 -0.071 0.000 1.194 104 F HN 0.458 nan 8.300 nan 0.000 0.443 105 E N 1.696 121.963 120.200 0.112 0.000 2.221 105 E HA 0.288 4.638 4.350 -0.000 0.000 0.268 105 E C -0.775 175.855 176.600 0.049 0.000 0.933 105 E CA -0.847 55.617 56.400 0.106 0.000 0.809 105 E CB 1.589 31.393 29.700 0.173 0.000 1.190 105 E HN 0.504 nan 8.360 nan 0.000 0.406 106 E N 1.843 122.074 120.200 0.051 0.000 1.993 106 E HA 0.077 4.427 4.350 -0.000 0.000 0.271 106 E C 0.544 177.158 176.600 0.024 0.000 1.008 106 E CA -0.170 56.249 56.400 0.032 0.000 0.814 106 E CB 0.855 30.576 29.700 0.035 0.000 1.098 106 E HN 0.276 nan 8.360 nan 0.000 0.407 107 V N 2.512 122.430 119.914 0.007 0.000 3.244 107 V HA -0.265 3.855 4.120 -0.000 0.000 0.273 107 V C 0.814 176.917 176.094 0.014 0.000 1.180 107 V CA 1.118 63.422 62.300 0.007 0.000 1.182 107 V CB -2.185 29.631 31.823 -0.010 0.000 0.796 107 V HN 0.916 nan 8.190 nan 0.000 0.543 108 S N -1.604 114.106 115.700 0.017 0.000 3.756 108 S HA -0.255 4.215 4.470 -0.000 0.000 0.640 108 S C 0.247 174.857 174.600 0.017 0.000 2.059 108 S CA 0.760 58.971 58.200 0.018 0.000 2.224 108 S CB -0.631 62.580 63.200 0.019 0.000 0.327 108 S HN 0.838 nan 8.310 nan 0.000 1.789 109 K N -0.082 120.329 120.400 0.018 0.000 1.792 109 K HA -0.241 4.079 4.320 -0.000 0.000 0.412 109 K C -0.253 176.360 176.600 0.023 0.000 1.788 109 K CA 1.704 58.003 56.287 0.019 0.000 0.707 109 K CB -1.599 30.913 32.500 0.019 0.000 1.113 109 K HN 1.046 nan 8.250 nan 0.000 0.728 110 D N 1.877 122.292 120.400 0.026 0.000 2.881 110 D HA 0.229 4.869 4.640 -0.000 0.000 0.240 110 D C -0.071 176.250 176.300 0.035 0.000 1.249 110 D CA 0.326 54.346 54.000 0.033 0.000 0.839 110 D CB -0.311 40.511 40.800 0.037 0.000 1.042 110 D HN 0.190 nan 8.370 nan 0.000 0.475 111 L N 0.284 121.521 121.223 0.024 0.000 2.455 111 L HA 0.530 4.870 4.340 -0.000 0.000 0.264 111 L C -0.791 176.076 176.870 -0.005 0.000 0.968 111 L CA -0.750 54.097 54.840 0.012 0.000 0.827 111 L CB 2.692 44.757 42.059 0.010 0.000 1.317 111 L HN -0.106 nan 8.230 nan 0.000 0.407 112 I N 1.735 122.288 120.570 -0.030 0.000 2.619 112 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 112 I C -0.348 175.694 176.117 -0.125 0.000 1.100 112 I CA -0.385 60.885 61.300 -0.050 0.000 1.043 112 I CB 2.267 40.257 38.000 -0.017 0.000 1.239 112 I HN 0.680 nan 8.210 nan 0.000 0.420 113 A N 5.363 128.080 122.820 -0.170 0.000 2.288 113 A HA 0.977 5.297 4.320 -0.000 0.000 0.328 113 A C -0.752 176.548 177.584 -0.473 0.000 1.123 113 A CA -0.557 51.287 52.037 -0.322 0.000 0.861 113 A CB 1.695 20.478 19.000 -0.361 0.000 1.272 113 A HN 0.664 nan 8.150 nan 0.000 0.490 114 V N -2.952 116.559 119.914 -0.672 0.000 3.049 114 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 114 V C -1.556 174.046 176.094 -0.821 0.000 1.148 114 V CA -0.886 60.921 62.300 -0.822 0.000 0.990 114 V CB 1.197 32.519 31.823 -0.836 0.000 1.039 114 V HN 0.793 nan 8.190 nan 0.000 0.430 115 Y N 1.418 121.343 120.300 -0.625 0.000 2.391 115 Y HA 0.814 5.364 4.550 -0.000 0.000 0.341 115 Y C -0.939 174.521 175.900 -0.732 0.000 0.965 115 Y CA -0.536 57.174 58.100 -0.650 0.000 1.067 115 Y CB 2.338 40.136 38.460 -1.104 0.000 1.199 115 Y HN 0.702 nan 8.280 nan 0.000 0.450 116 Y N 0.691 120.932 120.300 -0.098 0.000 2.462 116 Y HA 0.542 5.092 4.550 -0.000 0.000 0.346 116 Y C -0.215 175.792 175.900 0.179 0.000 0.976 116 Y CA -0.899 57.190 58.100 -0.018 0.000 1.044 116 Y CB 2.571 40.990 38.460 -0.068 0.000 1.230 116 Y HN 0.464 nan 8.280 nan 0.000 0.455 117 S N 2.654 118.418 115.700 0.108 0.000 2.519 117 S HA 0.614 5.084 4.470 -0.000 0.000 0.309 117 S C -1.437 173.013 174.600 -0.249 0.000 1.100 117 S CA -0.487 57.743 58.200 0.050 0.000 1.059 117 S CB 0.127 63.307 63.200 -0.033 0.000 1.008 117 S HN 0.443 nan 8.310 nan 0.000 0.478 118 F N 3.422 123.376 119.950 0.006 0.000 2.434 118 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 118 F C 1.420 177.191 175.800 -0.048 0.000 1.222 118 F CA -0.392 57.585 58.000 -0.037 0.000 1.207 118 F CB 0.682 39.673 39.000 -0.014 0.000 1.466 118 F HN 0.915 nan 8.300 nan 0.000 0.545 119 G N 0.378 109.188 108.800 0.017 0.000 2.198 119 G HA2 0.004 3.964 3.960 -0.000 0.000 0.260 119 G HA3 0.004 3.964 3.960 -0.000 0.000 0.260 119 G C 1.130 176.030 174.900 0.000 0.000 1.025 119 G CA 0.307 45.402 45.100 -0.008 0.000 0.769 119 G HN 1.468 nan 8.290 nan 0.000 0.507 120 G N -1.631 107.176 108.800 0.011 0.000 2.278 120 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.210 120 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.210 120 G C 0.482 175.404 174.900 0.037 0.000 1.000 120 G CA 0.027 45.128 45.100 0.002 0.000 0.635 120 G HN 1.291 nan 8.290 nan 0.000 0.495 121 L N 2.536 123.812 121.223 0.088 0.000 2.433 121 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 121 L C 0.968 177.962 176.870 0.207 0.000 1.120 121 L CA -0.211 54.682 54.840 0.089 0.000 0.879 121 L CB 0.288 42.389 42.059 0.070 0.000 1.232 121 L HN 0.151 nan 8.230 nan 0.000 0.454 122 L N 4.294 125.603 121.223 0.145 0.000 2.468 122 L HA 0.582 4.922 4.340 -0.000 0.000 0.254 122 L C 0.094 177.082 176.870 0.195 0.000 1.171 122 L CA -0.200 54.778 54.840 0.230 0.000 0.809 122 L CB 1.243 43.417 42.059 0.192 0.000 1.155 122 L HN 0.629 nan 8.230 nan 0.000 0.473 123 M N 1.861 121.609 119.600 0.248 0.000 2.294 123 M HA 0.376 4.856 4.480 -0.000 0.000 0.280 123 M C -1.805 174.537 176.300 0.070 0.000 1.085 123 M CA -0.506 54.863 55.300 0.115 0.000 0.969 123 M CB 1.940 34.601 32.600 0.102 0.000 1.770 123 M HN 0.589 nan 8.290 nan 0.000 0.485 124 R N 3.896 124.360 120.500 -0.061 0.000 2.562 124 R HA 0.768 5.108 4.340 -0.000 0.000 0.298 124 R C -2.247 173.887 176.300 -0.276 0.000 0.961 124 R CA -0.671 55.274 56.100 -0.259 0.000 0.881 124 R CB 1.822 31.976 30.300 -0.244 0.000 1.159 124 R HN 0.761 nan 8.270 nan 0.000 0.450 125 L N 3.286 124.293 121.223 -0.361 0.000 2.404 125 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 125 L C -0.953 175.744 176.870 -0.289 0.000 0.980 125 L CA -0.208 54.447 54.840 -0.309 0.000 0.836 125 L CB 1.825 43.655 42.059 -0.381 0.000 1.238 125 L HN 0.675 nan 8.230 nan 0.000 0.408 126 E N 3.031 123.127 120.200 -0.172 0.000 2.134 126 E HA 0.688 5.038 4.350 -0.000 0.000 0.278 126 E C -0.415 176.145 176.600 -0.067 0.000 0.959 126 E CA -0.080 56.245 56.400 -0.124 0.000 0.783 126 E CB 1.171 30.829 29.700 -0.071 0.000 1.095 126 E HN 0.812 nan 8.360 nan 0.000 0.399 127 G N 3.134 111.879 108.800 -0.092 0.000 2.899 127 G HA2 0.091 4.051 3.960 -0.000 0.000 0.137 127 G HA3 0.091 4.051 3.960 -0.000 0.000 0.137 127 G C -0.106 174.761 174.900 -0.055 0.000 1.198 127 G CA 0.203 45.263 45.100 -0.067 0.000 1.126 127 G HN 0.532 nan 8.290 nan 0.000 0.589 128 N N -2.529 116.102 118.700 -0.115 0.000 2.467 128 N HA -0.074 4.666 4.740 -0.000 0.000 0.316 128 N C 1.775 177.282 175.510 -0.004 0.000 0.649 128 N CA 0.899 53.939 53.050 -0.017 0.000 0.731 128 N CB -0.606 37.931 38.487 0.083 0.000 2.323 128 N HN 0.505 nan 8.380 nan 0.000 1.339 129 Y N 1.688 122.032 120.300 0.073 0.000 2.556 129 Y HA 0.172 4.722 4.550 -0.000 0.000 0.290 129 Y C 1.668 177.631 175.900 0.104 0.000 1.149 129 Y CA 0.854 59.000 58.100 0.077 0.000 1.329 129 Y CB -0.595 37.904 38.460 0.065 0.000 0.975 129 Y HN -0.064 nan 8.280 nan 0.000 0.561 130 R N 0.840 121.174 120.500 -0.278 0.000 2.316 130 R HA -0.074 4.266 4.340 -0.000 0.000 0.202 130 R C 1.450 177.768 176.300 0.030 0.000 1.029 130 R CA 0.595 56.631 56.100 -0.106 0.000 1.018 130 R CB -0.444 29.736 30.300 -0.199 0.000 0.888 130 R HN 0.407 nan 8.270 nan 0.000 0.471 131 N N 0.980 119.707 118.700 0.045 0.000 2.133 131 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 131 N C 1.445 177.014 175.510 0.099 0.000 1.012 131 N CA 1.524 54.625 53.050 0.084 0.000 0.871 131 N CB 0.009 38.541 38.487 0.076 0.000 1.011 131 N HN 0.343 nan 8.380 nan 0.000 0.435 132 L N -0.647 120.638 121.223 0.103 0.000 2.433 132 L HA 0.157 4.497 4.340 -0.000 0.000 0.200 132 L C 1.810 178.750 176.870 0.117 0.000 1.059 132 L CA 0.093 54.993 54.840 0.100 0.000 0.835 132 L CB -0.470 41.646 42.059 0.095 0.000 1.076 132 L HN -0.097 nan 8.230 nan 0.000 0.481 133 N N 0.611 119.394 118.700 0.139 0.000 2.104 133 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 133 N C 0.777 176.385 175.510 0.164 0.000 1.024 133 N CA 0.982 54.129 53.050 0.163 0.000 0.853 133 N CB -0.436 38.182 38.487 0.219 0.000 1.008 133 N HN 0.229 nan 8.380 nan 0.000 0.424 134 N N 1.308 120.102 118.700 0.157 0.000 2.525 134 N HA 0.092 4.832 4.740 -0.000 0.000 0.271 134 N C 0.534 176.180 175.510 0.227 0.000 1.194 134 N CA -0.084 53.073 53.050 0.179 0.000 0.964 134 N CB 0.867 39.435 38.487 0.136 0.000 1.126 134 N HN 0.055 nan 8.380 nan 0.000 0.452 135 L N 1.689 123.063 121.223 0.252 0.000 2.491 135 L HA 0.077 4.417 4.340 -0.000 0.000 0.164 135 L C 1.333 178.321 176.870 0.197 0.000 0.979 135 L CA 0.412 55.377 54.840 0.207 0.000 1.124 135 L CB 0.202 42.378 42.059 0.195 0.000 1.685 135 L HN 0.640 nan 8.230 nan 0.000 0.467 136 K N -1.857 118.589 120.400 0.077 0.000 2.613 136 K HA 0.195 4.515 4.320 -0.000 0.000 0.209 136 K C -0.293 176.251 176.600 -0.093 0.000 1.556 136 K CA -0.062 56.140 56.287 -0.141 0.000 1.017 136 K CB 0.812 33.211 32.500 -0.170 0.000 1.291 136 K HN 0.494 nan 8.250 nan 0.000 0.629 137 Q N -0.081 119.723 119.800 0.007 0.000 2.633 137 Q HA 0.192 4.532 4.340 -0.000 0.000 0.292 137 Q C 0.105 176.107 176.000 0.005 0.000 1.089 137 Q CA -0.564 55.237 55.803 -0.002 0.000 0.811 137 Q CB 1.663 30.411 28.738 0.017 0.000 1.472 137 Q HN 0.057 nan 8.270 nan 0.000 0.464 138 E N 0.935 121.125 120.200 -0.018 0.000 2.055 138 E HA -0.263 4.087 4.350 -0.000 0.000 0.209 138 E C -0.261 176.304 176.600 -0.059 0.000 1.036 138 E CA 1.022 57.383 56.400 -0.064 0.000 0.849 138 E CB -0.095 29.580 29.700 -0.042 0.000 0.767 138 E HN 0.464 nan 8.360 nan 0.000 0.461 139 N N 0.736 119.477 118.700 0.069 0.000 2.131 139 N HA 0.002 4.742 4.740 -0.000 0.000 0.276 139 N C -0.832 174.789 175.510 0.186 0.000 1.295 139 N CA 1.378 54.551 53.050 0.205 0.000 0.818 139 N CB 0.795 39.441 38.487 0.264 0.000 1.049 139 N HN 0.382 nan 8.380 nan 0.000 0.484 140 A N 3.301 126.235 122.820 0.190 0.000 2.294 140 A HA 0.292 4.612 4.320 -0.000 0.000 0.309 140 A C -1.710 175.967 177.584 0.156 0.000 1.002 140 A CA -0.716 51.430 52.037 0.182 0.000 1.043 140 A CB -0.091 19.021 19.000 0.186 0.000 1.358 140 A HN 0.453 nan 8.150 nan 0.000 0.361 141 Y N 1.031 121.486 120.300 0.258 0.000 2.352 141 Y HA 0.696 5.246 4.550 -0.000 0.000 0.326 141 Y C 0.143 176.132 175.900 0.148 0.000 1.166 141 Y CA -0.735 57.524 58.100 0.265 0.000 1.182 141 Y CB 1.812 40.375 38.460 0.171 0.000 1.216 141 Y HN 0.671 nan 8.280 nan 0.000 0.474 142 L N 3.952 125.335 121.223 0.266 0.000 2.333 142 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 142 L C -1.772 175.062 176.870 -0.060 0.000 1.004 142 L CA -0.531 54.327 54.840 0.030 0.000 0.820 142 L CB 1.039 43.002 42.059 -0.160 0.000 1.247 142 L HN 0.471 nan 8.230 nan 0.000 0.416 143 L N 6.334 127.432 121.223 -0.209 0.000 2.385 143 L HA 0.645 4.985 4.340 -0.000 0.000 0.273 143 L C -0.806 175.892 176.870 -0.286 0.000 0.990 143 L CA -0.108 54.453 54.840 -0.466 0.000 0.821 143 L CB 1.880 43.196 42.059 -1.239 0.000 1.279 143 L HN 0.429 nan 8.230 nan 0.000 0.412 144 I N 3.219 123.750 120.570 -0.066 0.000 2.569 144 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 144 I C -0.726 175.502 176.117 0.185 0.000 1.088 144 I CA -0.616 60.712 61.300 0.047 0.000 1.047 144 I CB 2.088 39.935 38.000 -0.255 0.000 1.237 144 I HN 0.682 nan 8.210 nan 0.000 0.421 145 R N 5.894 126.557 120.500 0.272 0.000 2.686 145 R HA 0.852 5.192 4.340 -0.000 0.000 0.283 145 R C -0.736 175.682 176.300 0.196 0.000 0.978 145 R CA -0.725 55.496 56.100 0.202 0.000 0.897 145 R CB 2.032 32.352 30.300 0.034 0.000 1.192 145 R HN 0.655 nan 8.270 nan 0.000 0.457 146 R N 0.000 120.629 120.500 0.216 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.203 56.100 0.172 0.000 0.921 146 R CB 0.000 30.354 30.300 0.090 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535