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 3k7h_1_B DATA FIRST_RESID 41 DATA SEQUENCE PRKLVPLAYK QFSPNVPEKT LGASGRYEGK IARSSERFKE LTPNYNPDII DATA SEQUENCE FKDEKNTGAD RLMTQRCKDR LNSLAISVMN QWPGVKLRVT EGWDEDGHHS DATA SEQUENCE EESLHYEGRA VDITTSDRDR NKYGLLARLA VEAGFDWVYY ESKAHVHCSV DATA SEQUENCE KSEHSAA 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 177.291 177.300 -0.015 0.000 1.155 41 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 41 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 42 R N 0.479 120.969 120.500 -0.017 0.000 2.540 42 R HA 0.576 4.912 4.340 -0.007 0.000 0.287 42 R C 0.260 176.549 176.300 -0.018 0.000 0.980 42 R CA -0.747 55.344 56.100 -0.015 0.000 0.966 42 R CB 1.143 31.436 30.300 -0.012 0.000 1.106 42 R HN 0.467 nan 8.270 nan 0.000 0.480 43 K N 2.531 122.922 120.400 -0.015 0.000 2.412 43 K HA 0.100 4.416 4.320 -0.007 0.000 0.281 43 K C -0.715 175.875 176.600 -0.017 0.000 1.027 43 K CA -0.050 56.227 56.287 -0.017 0.000 0.989 43 K CB 0.354 32.848 32.500 -0.011 0.000 0.935 43 K HN 0.476 nan 8.250 nan 0.000 0.475 44 L N 5.214 126.422 121.223 -0.024 0.000 2.281 44 L HA 0.214 4.550 4.340 -0.007 0.000 0.285 44 L C -0.632 176.232 176.870 -0.010 0.000 1.074 44 L CA -0.880 53.945 54.840 -0.024 0.000 0.817 44 L CB 1.356 43.388 42.059 -0.045 0.000 1.168 44 L HN 0.408 nan 8.230 nan 0.000 0.434 45 V N 5.707 125.620 119.914 -0.001 0.000 2.370 45 V HA 0.330 4.446 4.120 -0.007 0.000 0.279 45 V C -1.816 174.292 176.094 0.024 0.000 1.029 45 V CA -1.679 60.628 62.300 0.012 0.000 0.870 45 V CB 1.261 33.090 31.823 0.010 0.000 0.984 45 V HN 0.609 nan 8.190 nan 0.000 0.451 46 P HA 0.185 nan 4.420 nan 0.000 0.272 46 P C -0.584 176.763 177.300 0.079 0.000 1.223 46 P CA -0.457 62.681 63.100 0.063 0.000 0.784 46 P CB 0.882 32.636 31.700 0.091 0.000 0.923 47 L N 1.534 122.813 121.223 0.093 0.000 2.439 47 L HA 0.285 4.621 4.340 -0.007 0.000 0.269 47 L C 1.141 178.171 176.870 0.267 0.000 1.179 47 L CA 0.218 55.141 54.840 0.138 0.000 0.828 47 L CB -0.295 41.846 42.059 0.136 0.000 1.106 47 L HN 0.460 nan 8.230 nan 0.000 0.467 48 A N 2.459 125.390 122.820 0.185 0.000 2.332 48 A HA 0.210 4.526 4.320 -0.007 0.000 0.258 48 A C -0.660 176.984 177.584 0.101 0.000 1.087 48 A CA -0.348 51.784 52.037 0.158 0.000 0.802 48 A CB -0.156 18.876 19.000 0.053 0.000 1.042 48 A HN 0.553 nan 8.150 nan 0.000 0.489 49 Y N 1.355 121.445 120.300 -0.350 0.000 2.805 49 Y HA 0.092 4.640 4.550 -0.004 0.000 0.331 49 Y C 1.028 176.725 175.900 -0.338 0.000 1.241 49 Y CA 1.029 58.637 58.100 -0.820 0.000 1.546 49 Y CB 0.176 38.267 38.460 -0.616 0.000 1.248 49 Y HN 0.846 nan 8.280 nan 0.000 0.559 50 K N 1.810 121.843 120.400 -0.613 0.000 3.553 50 K HA -0.315 4.001 4.320 -0.007 0.000 0.303 50 K C 0.135 176.824 176.600 0.148 0.000 1.327 50 K CA 1.309 57.440 56.287 -0.260 0.000 0.983 50 K CB -1.252 30.996 32.500 -0.421 0.000 1.275 50 K HN 0.942 nan 8.250 nan 0.000 0.453 51 Q N 0.285 120.120 119.800 0.058 0.000 2.373 51 Q HA 0.346 4.682 4.340 -0.007 0.000 0.255 51 Q C -0.304 175.776 176.000 0.133 0.000 0.980 51 Q CA -0.152 55.648 55.803 -0.004 0.000 0.882 51 Q CB 0.394 29.115 28.738 -0.028 0.000 1.249 51 Q HN 0.153 nan 8.270 nan 0.000 0.438 52 F N -0.226 119.702 119.950 -0.037 0.000 2.588 52 F HA 0.736 5.259 4.527 -0.007 0.000 0.314 52 F C -0.795 174.882 175.800 -0.205 0.000 1.069 52 F CA -1.099 56.742 58.000 -0.264 0.000 0.931 52 F CB 1.929 40.578 39.000 -0.584 0.000 1.260 52 F HN 0.340 nan 8.300 nan 0.000 0.465 53 S N 2.692 118.313 115.700 -0.133 0.000 2.575 53 S HA 0.629 5.095 4.470 -0.007 0.000 0.278 53 S C -2.975 171.652 174.600 0.045 0.000 1.139 53 S CA -1.474 56.711 58.200 -0.025 0.000 0.954 53 S CB 1.749 64.931 63.200 -0.030 0.000 1.054 53 S HN 0.565 nan 8.310 nan 0.000 0.483 54 P HA 0.120 nan 4.420 nan 0.000 0.271 54 P C -0.439 177.043 177.300 0.303 0.000 1.233 54 P CA -0.306 62.917 63.100 0.204 0.000 0.789 54 P CB 0.341 32.172 31.700 0.219 0.000 0.951 55 N N 0.717 119.518 118.700 0.167 0.000 3.115 55 N HA 0.129 4.865 4.740 -0.007 0.000 0.305 55 N C -0.469 175.249 175.510 0.347 0.000 1.305 55 N CA -0.172 52.944 53.050 0.112 0.000 1.154 55 N CB -1.138 37.306 38.487 -0.071 0.000 1.454 55 N HN 0.194 nan 8.380 nan 0.000 0.551 56 V N -2.645 117.605 119.914 0.559 0.000 3.130 56 V HA 0.766 4.882 4.120 -0.007 0.000 0.310 56 V C -2.726 173.562 176.094 0.323 0.000 1.158 56 V CA -2.570 59.959 62.300 0.381 0.000 1.029 56 V CB 1.636 33.581 31.823 0.203 0.000 1.057 56 V HN -0.100 nan 8.190 nan 0.000 0.436 57 P HA 0.163 nan 4.420 nan 0.000 0.269 57 P C 0.758 177.673 177.300 -0.642 0.000 1.209 57 P CA 0.249 63.154 63.100 -0.326 0.000 0.776 57 P CB 0.614 32.166 31.700 -0.248 0.000 0.876 58 E N 2.502 121.877 120.200 -1.375 0.000 2.070 58 E HA -0.230 4.116 4.350 -0.007 0.000 0.197 58 E C 0.129 176.285 176.600 -0.740 0.000 1.004 58 E CA 1.379 56.692 56.400 -1.813 0.000 0.805 58 E CB -0.034 28.488 29.700 -1.964 0.000 0.744 58 E HN 0.346 nan 8.360 nan 0.000 0.451 59 K N 1.406 121.510 120.400 -0.493 0.000 3.141 59 K HA 0.088 4.404 4.320 -0.007 0.000 0.248 59 K C -0.711 175.789 176.600 -0.166 0.000 1.282 59 K CA -0.049 56.091 56.287 -0.246 0.000 1.251 59 K CB 0.755 33.156 32.500 -0.166 0.000 1.533 59 K HN 0.151 nan 8.250 nan 0.000 0.409 60 T N -3.467 110.990 114.554 -0.160 0.000 2.932 60 T HA 0.329 4.675 4.350 -0.007 0.000 0.289 60 T C 1.147 175.822 174.700 -0.041 0.000 1.039 60 T CA -0.953 61.100 62.100 -0.079 0.000 1.024 60 T CB 1.246 70.079 68.868 -0.059 0.000 1.090 60 T HN 0.071 nan 8.240 nan 0.000 0.496 61 L N 1.103 122.317 121.223 -0.015 0.000 2.191 61 L HA 0.090 4.426 4.340 -0.007 0.000 0.212 61 L C 2.742 179.623 176.870 0.017 0.000 1.103 61 L CA 1.476 56.317 54.840 0.001 0.000 0.769 61 L CB -0.655 41.407 42.059 0.005 0.000 0.908 61 L HN 1.026 nan 8.230 nan 0.000 0.438 62 G N -1.003 107.813 108.800 0.027 0.000 2.534 62 G HA2 0.112 4.068 3.960 -0.007 0.000 0.217 62 G HA3 0.112 4.068 3.960 -0.007 0.000 0.217 62 G C 1.005 175.955 174.900 0.084 0.000 1.128 62 G CA 0.755 45.886 45.100 0.053 0.000 0.784 62 G HN 0.461 nan 8.290 nan 0.000 0.542 63 A N -0.018 122.843 122.820 0.069 0.000 3.245 63 A HA 0.627 4.943 4.320 -0.007 0.000 0.202 63 A C 1.799 179.429 177.584 0.077 0.000 1.796 63 A CA 0.774 52.882 52.037 0.119 0.000 1.861 63 A CB -0.291 18.747 19.000 0.063 0.000 1.445 63 A HN 0.070 nan 8.150 nan 0.000 0.438 64 S N -0.623 115.085 115.700 0.014 0.000 2.575 64 S HA 0.438 4.904 4.470 -0.007 0.000 0.215 64 S C 0.977 175.573 174.600 -0.006 0.000 0.966 64 S CA 0.891 59.108 58.200 0.028 0.000 0.911 64 S CB -0.037 63.193 63.200 0.050 0.000 0.780 64 S HN 1.797 nan 8.310 nan 0.000 0.514 65 G N 2.084 110.867 108.800 -0.029 0.000 2.848 65 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.246 65 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.246 65 G C -0.556 174.332 174.900 -0.020 0.000 1.374 65 G CA -0.734 44.356 45.100 -0.015 0.000 0.982 65 G HN 0.432 nan 8.290 nan 0.000 0.563 66 R N -0.911 119.595 120.500 0.010 0.000 2.795 66 R HA 0.535 4.871 4.340 -0.007 0.000 0.275 66 R C -1.078 175.272 176.300 0.085 0.000 0.981 66 R CA -0.805 55.315 56.100 0.034 0.000 0.917 66 R CB 2.041 32.359 30.300 0.031 0.000 1.202 66 R HN 0.552 nan 8.270 nan 0.000 0.469 67 Y N 1.743 122.031 120.300 -0.019 0.000 2.465 67 Y HA -0.003 4.543 4.550 -0.007 0.000 0.331 67 Y C 0.279 176.198 175.900 0.031 0.000 1.102 67 Y CA 0.440 58.546 58.100 0.010 0.000 1.358 67 Y CB 0.685 39.152 38.460 0.012 0.000 1.213 67 Y HN 0.644 nan 8.280 nan 0.000 0.525 68 E N 4.054 124.010 120.200 -0.406 0.000 2.548 68 E HA 0.334 4.680 4.350 -0.007 0.000 0.206 68 E C 0.232 176.542 176.600 -0.484 0.000 1.005 68 E CA 0.267 56.472 56.400 -0.324 0.000 0.951 68 E CB 0.240 29.861 29.700 -0.131 0.000 1.035 68 E HN 0.964 nan 8.360 nan 0.000 0.470 69 G N 1.969 110.108 108.800 -1.102 0.000 2.697 69 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.686 69 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.686 69 G C -0.749 173.988 174.900 -0.271 0.000 1.179 69 G CA -1.035 43.650 45.100 -0.693 0.000 0.765 69 G HN 0.018 nan 8.290 nan 0.000 0.649 70 K N -0.119 120.329 120.400 0.081 0.000 2.485 70 K HA 0.228 4.544 4.320 -0.007 0.000 0.277 70 K C 0.539 177.258 176.600 0.198 0.000 0.990 70 K CA 0.370 56.809 56.287 0.253 0.000 0.994 70 K CB 0.623 33.235 32.500 0.186 0.000 0.906 70 K HN 0.398 nan 8.250 nan 0.000 0.488 71 I N 2.579 123.349 120.570 0.335 0.000 2.330 71 I HA 0.180 4.346 4.170 -0.007 0.000 0.289 71 I C 0.091 176.514 176.117 0.511 0.000 1.001 71 I CA -0.475 61.019 61.300 0.324 0.000 1.193 71 I CB 1.532 39.658 38.000 0.210 0.000 1.345 71 I HN 0.614 nan 8.210 nan 0.000 0.461 72 A N 6.021 129.040 122.820 0.332 0.000 2.293 72 A HA 0.427 4.743 4.320 -0.007 0.000 0.302 72 A C 1.275 179.030 177.584 0.285 0.000 1.119 72 A CA -0.544 51.678 52.037 0.309 0.000 0.823 72 A CB 0.775 19.850 19.000 0.126 0.000 1.097 72 A HN 0.882 nan 8.150 nan 0.000 0.491 73 R N 0.682 121.317 120.500 0.225 0.000 2.139 73 R HA -0.167 4.169 4.340 -0.007 0.000 0.243 73 R C 1.855 177.916 176.300 -0.399 0.000 1.145 73 R CA 2.225 58.175 56.100 -0.251 0.000 0.976 73 R CB -0.128 30.073 30.300 -0.165 0.000 0.866 73 R HN 0.862 nan 8.270 nan 0.000 0.449 74 S N -0.616 115.006 115.700 -0.129 0.000 2.558 74 S HA 0.006 4.472 4.470 -0.007 0.000 0.217 74 S C 0.757 175.347 174.600 -0.016 0.000 0.975 74 S CA -0.005 58.143 58.200 -0.087 0.000 0.912 74 S CB 0.063 63.235 63.200 -0.047 0.000 0.776 74 S HN 0.325 nan 8.310 nan 0.000 0.526 75 S N 0.741 116.463 115.700 0.037 0.000 2.652 75 S HA 0.387 4.853 4.470 -0.007 0.000 0.270 75 S C 0.858 175.516 174.600 0.096 0.000 1.243 75 S CA -0.683 57.558 58.200 0.068 0.000 0.999 75 S CB 0.826 64.079 63.200 0.087 0.000 0.973 75 S HN 0.146 nan 8.310 nan 0.000 0.544 76 E N 1.093 121.330 120.200 0.062 0.000 2.110 76 E HA -0.088 4.258 4.350 -0.007 0.000 0.193 76 E C 1.896 178.531 176.600 0.057 0.000 0.988 76 E CA 1.013 57.446 56.400 0.054 0.000 0.804 76 E CB -0.208 29.504 29.700 0.020 0.000 0.745 76 E HN 0.650 nan 8.360 nan 0.000 0.458 77 R N -0.298 120.230 120.500 0.047 0.000 2.339 77 R HA -0.051 4.285 4.340 -0.007 0.000 0.199 77 R C 1.918 178.226 176.300 0.013 0.000 1.018 77 R CA 0.052 56.162 56.100 0.016 0.000 1.036 77 R CB -0.283 30.017 30.300 -0.001 0.000 0.899 77 R HN 0.088 nan 8.270 nan 0.000 0.473 78 F N 2.539 122.437 119.950 -0.087 0.000 2.250 78 F HA -0.202 4.321 4.527 -0.007 0.000 0.301 78 F C 1.474 177.179 175.800 -0.160 0.000 1.077 78 F CA 1.438 59.342 58.000 -0.160 0.000 1.348 78 F CB 0.107 39.048 39.000 -0.099 0.000 1.040 78 F HN -0.116 nan 8.300 nan 0.000 0.509 79 K N -0.369 119.949 120.400 -0.137 0.000 2.555 79 K HA -0.052 4.264 4.320 -0.007 0.000 0.193 79 K C 1.253 177.723 176.600 -0.217 0.000 1.032 79 K CA 0.705 56.867 56.287 -0.209 0.000 1.004 79 K CB -0.355 32.106 32.500 -0.065 0.000 0.804 79 K HN 0.301 nan 8.250 nan 0.000 0.496 80 E N 1.190 121.265 120.200 -0.207 0.000 2.347 80 E HA 0.015 4.361 4.350 -0.007 0.000 0.196 80 E C 0.514 176.966 176.600 -0.248 0.000 1.008 80 E CA 0.508 56.811 56.400 -0.162 0.000 0.852 80 E CB 0.039 29.682 29.700 -0.095 0.000 0.783 80 E HN 0.386 nan 8.360 nan 0.000 0.505 81 L N 0.517 121.483 121.223 -0.427 0.000 2.307 81 L HA 0.322 4.658 4.340 -0.007 0.000 0.282 81 L C 0.360 176.981 176.870 -0.415 0.000 1.051 81 L CA -0.306 54.247 54.840 -0.479 0.000 0.804 81 L CB 1.744 43.345 42.059 -0.763 0.000 1.197 81 L HN -0.224 nan 8.230 nan 0.000 0.431 82 T N 3.096 117.489 114.554 -0.269 0.000 2.886 82 T HA 0.540 4.886 4.350 -0.007 0.000 0.292 82 T C -2.739 171.872 174.700 -0.147 0.000 1.012 82 T CA -1.817 60.173 62.100 -0.183 0.000 0.982 82 T CB 2.024 70.822 68.868 -0.118 0.000 1.018 82 T HN 0.210 nan 8.240 nan 0.000 0.451 83 P HA 0.273 nan 4.420 nan 0.000 0.276 83 P C -0.903 176.302 177.300 -0.159 0.000 1.230 83 P CA -0.495 62.515 63.100 -0.151 0.000 0.776 83 P CB 0.376 32.072 31.700 -0.007 0.000 0.888 84 N N 2.519 121.033 118.700 -0.311 0.000 2.426 84 N HA 0.131 4.867 4.740 -0.007 0.000 0.257 84 N C -1.036 174.238 175.510 -0.392 0.000 1.002 84 N CA -0.223 52.711 53.050 -0.192 0.000 0.942 84 N CB 0.095 38.578 38.487 -0.007 0.000 1.112 84 N HN 0.288 nan 8.380 nan 0.000 0.499 85 Y N 1.617 121.907 120.300 -0.016 0.000 2.736 85 Y HA 0.241 4.787 4.550 -0.007 0.000 0.293 85 Y C 0.646 176.595 175.900 0.082 0.000 1.062 85 Y CA -0.784 57.322 58.100 0.011 0.000 1.247 85 Y CB -0.193 38.260 38.460 -0.011 0.000 1.200 85 Y HN 0.481 nan 8.280 nan 0.000 0.552 86 N N 2.339 121.169 118.700 0.215 0.000 2.414 86 N HA -0.036 4.700 4.740 -0.007 0.000 0.268 86 N C -1.845 173.780 175.510 0.192 0.000 1.286 86 N CA -0.974 52.186 53.050 0.184 0.000 0.896 86 N CB 1.244 39.832 38.487 0.168 0.000 1.093 86 N HN 0.105 nan 8.380 nan 0.000 0.480 87 P HA -0.046 nan 4.420 nan 0.000 0.221 87 P C -0.124 177.242 177.300 0.110 0.000 1.145 87 P CA 1.072 64.250 63.100 0.129 0.000 0.795 87 P CB 0.323 32.079 31.700 0.093 0.000 0.775 88 D N -1.051 119.408 120.400 0.098 0.000 2.342 88 D HA 0.176 4.812 4.640 -0.007 0.000 0.221 88 D C 0.507 176.840 176.300 0.055 0.000 1.101 88 D CA 0.235 54.278 54.000 0.071 0.000 0.837 88 D CB 0.256 41.092 40.800 0.060 0.000 0.938 88 D HN 0.251 nan 8.370 nan 0.000 0.508 89 I N 1.352 121.965 120.570 0.072 0.000 2.465 89 I HA 0.224 4.390 4.170 -0.007 0.000 0.291 89 I C -0.364 175.733 176.117 -0.033 0.000 1.014 89 I CA -0.906 60.374 61.300 -0.033 0.000 1.093 89 I CB 2.459 40.406 38.000 -0.089 0.000 1.267 89 I HN -0.340 nan 8.210 nan 0.000 0.431 90 I N 5.770 126.257 120.570 -0.139 0.000 2.342 90 I HA 0.296 4.462 4.170 -0.007 0.000 0.291 90 I C -0.472 175.506 176.117 -0.231 0.000 1.010 90 I CA -0.249 61.013 61.300 -0.065 0.000 1.308 90 I CB 0.408 38.383 38.000 -0.041 0.000 1.400 90 I HN 0.328 nan 8.210 nan 0.000 0.488 91 F N 5.241 125.202 119.950 0.018 0.000 2.426 91 F HA 0.335 4.859 4.527 -0.005 0.000 0.348 91 F C 1.483 177.296 175.800 0.020 0.000 1.124 91 F CA -0.614 57.394 58.000 0.013 0.000 1.008 91 F CB 1.622 40.621 39.000 -0.003 0.000 1.139 91 F HN 0.471 nan 8.300 nan 0.000 0.452 92 K N 1.346 121.830 120.400 0.140 0.000 2.103 92 K HA -0.228 4.088 4.320 -0.007 0.000 0.207 92 K C 0.308 176.975 176.600 0.112 0.000 1.048 92 K CA 1.721 58.065 56.287 0.094 0.000 0.930 92 K CB -0.087 32.444 32.500 0.052 0.000 0.716 92 K HN 0.763 nan 8.250 nan 0.000 0.444 93 D N 0.627 121.114 120.400 0.145 0.000 2.686 93 D HA -0.170 4.466 4.640 -0.007 0.000 0.235 93 D C 0.526 176.871 176.300 0.076 0.000 1.160 93 D CA 1.144 55.212 54.000 0.113 0.000 0.645 93 D CB -0.870 39.994 40.800 0.108 0.000 1.039 93 D HN 0.712 nan 8.370 nan 0.000 0.423 94 E N -0.243 119.996 120.200 0.064 0.000 2.268 94 E HA -0.167 4.179 4.350 -0.007 0.000 0.195 94 E C 1.217 177.838 176.600 0.034 0.000 0.995 94 E CA 0.707 57.131 56.400 0.040 0.000 0.836 94 E CB 0.002 29.716 29.700 0.024 0.000 0.763 94 E HN 0.375 nan 8.360 nan 0.000 0.491 95 K N 0.332 120.757 120.400 0.042 0.000 2.374 95 K HA 0.054 4.370 4.320 -0.007 0.000 0.196 95 K C 0.090 176.709 176.600 0.033 0.000 1.023 95 K CA 0.307 56.615 56.287 0.034 0.000 1.103 95 K CB 0.097 32.617 32.500 0.034 0.000 0.848 95 K HN 0.041 nan 8.250 nan 0.000 0.528 96 N N 1.225 119.951 118.700 0.043 0.000 2.725 96 N HA -0.167 4.569 4.740 -0.007 0.000 0.249 96 N C 0.303 175.841 175.510 0.047 0.000 1.103 96 N CA 1.375 54.451 53.050 0.045 0.000 0.707 96 N CB -1.314 37.194 38.487 0.035 0.000 1.043 96 N HN 0.414 nan 8.380 nan 0.000 0.553 97 T N -5.191 109.395 114.554 0.053 0.000 2.975 97 T HA 0.446 4.792 4.350 -0.007 0.000 0.257 97 T C 1.503 176.258 174.700 0.092 0.000 1.003 97 T CA 0.787 62.924 62.100 0.063 0.000 0.932 97 T CB 0.448 69.343 68.868 0.044 0.000 1.087 97 T HN 0.981 nan 8.240 nan 0.000 0.512 98 G N 1.292 110.141 108.800 0.081 0.000 2.162 98 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.260 98 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.260 98 G C 1.178 176.132 174.900 0.090 0.000 0.976 98 G CA 0.270 45.406 45.100 0.060 0.000 0.655 98 G HN 1.136 nan 8.290 nan 0.000 0.533 99 A N 0.970 123.885 122.820 0.159 0.000 2.019 99 A HA 0.089 4.405 4.320 -0.007 0.000 0.219 99 A C 2.096 179.856 177.584 0.294 0.000 1.164 99 A CA 2.203 54.424 52.037 0.306 0.000 0.644 99 A CB -0.367 18.726 19.000 0.155 0.000 0.805 99 A HN 0.885 nan 8.150 nan 0.000 0.449 100 D N -0.384 120.128 120.400 0.185 0.000 2.312 100 D HA -0.140 4.496 4.640 -0.007 0.000 0.211 100 D C 1.658 178.056 176.300 0.163 0.000 0.964 100 D CA 0.811 54.957 54.000 0.244 0.000 0.877 100 D CB -0.494 40.483 40.800 0.296 0.000 0.924 100 D HN 0.511 nan 8.370 nan 0.000 0.515 101 R N -0.434 119.958 120.500 -0.180 0.000 2.240 101 R HA 0.254 4.590 4.340 -0.007 0.000 0.203 101 R C 0.457 176.626 176.300 -0.219 0.000 1.011 101 R CA -0.066 55.696 56.100 -0.563 0.000 1.007 101 R CB 0.194 29.931 30.300 -0.938 0.000 0.911 101 R HN 0.186 nan 8.270 nan 0.000 0.468 102 L N 2.835 124.044 121.223 -0.024 0.000 2.278 102 L HA 0.346 4.682 4.340 -0.007 0.000 0.287 102 L C 0.055 176.901 176.870 -0.040 0.000 1.072 102 L CA -0.067 54.738 54.840 -0.059 0.000 0.819 102 L CB 0.862 42.900 42.059 -0.035 0.000 1.176 102 L HN 0.091 nan 8.230 nan 0.000 0.435 103 M N 1.119 120.659 119.600 -0.100 0.000 2.773 103 M HA 0.494 4.970 4.480 -0.007 0.000 0.270 103 M C -0.349 175.893 176.300 -0.097 0.000 1.238 103 M CA -0.878 54.393 55.300 -0.049 0.000 0.832 103 M CB 1.984 34.614 32.600 0.050 0.000 1.672 103 M HN 0.367 nan 8.290 nan 0.000 0.480 104 T N -1.378 113.135 114.554 -0.070 0.000 2.813 104 T HA 0.149 4.495 4.350 -0.007 0.000 0.297 104 T C 0.744 175.404 174.700 -0.066 0.000 1.036 104 T CA 0.165 62.216 62.100 -0.082 0.000 1.044 104 T CB 1.180 70.009 68.868 -0.065 0.000 0.993 104 T HN 0.857 nan 8.240 nan 0.000 0.535 105 Q N 0.581 120.335 119.800 -0.077 0.000 2.096 105 Q HA -0.139 4.197 4.340 -0.007 0.000 0.204 105 Q C 2.460 178.419 176.000 -0.068 0.000 0.982 105 Q CA 1.937 57.699 55.803 -0.067 0.000 0.850 105 Q CB -0.359 28.337 28.738 -0.070 0.000 0.901 105 Q HN 0.803 nan 8.270 nan 0.000 0.422 106 R N -0.993 119.461 120.500 -0.078 0.000 2.081 106 R HA -0.146 4.190 4.340 -0.007 0.000 0.235 106 R C 2.445 178.679 176.300 -0.111 0.000 1.131 106 R CA 1.507 57.550 56.100 -0.095 0.000 0.960 106 R CB -0.876 29.370 30.300 -0.090 0.000 0.856 106 R HN 0.497 nan 8.270 nan 0.000 0.436 107 C N 1.043 120.311 119.300 -0.054 0.000 2.429 107 C HA -0.092 4.364 4.460 -0.007 0.000 0.277 107 C C 2.725 177.713 174.990 -0.003 0.000 1.262 107 C CA 1.273 60.294 59.018 0.005 0.000 1.733 107 C CB -0.789 27.001 27.740 0.083 0.000 2.010 107 C HN 0.560 nan 8.230 nan 0.000 0.483 108 K N 0.130 120.527 120.400 -0.004 0.000 2.032 108 K HA -0.184 4.132 4.320 -0.007 0.000 0.209 108 K C 1.599 178.183 176.600 -0.026 0.000 1.048 108 K CA 2.260 58.555 56.287 0.013 0.000 0.927 108 K CB -0.377 32.123 32.500 0.000 0.000 0.712 108 K HN 0.470 nan 8.250 nan 0.000 0.441 109 D N 0.389 120.745 120.400 -0.074 0.000 2.097 109 D HA -0.139 4.497 4.640 -0.007 0.000 0.195 109 D C 2.136 178.341 176.300 -0.158 0.000 0.989 109 D CA 0.933 54.876 54.000 -0.095 0.000 0.827 109 D CB -0.079 40.662 40.800 -0.099 0.000 0.966 109 D HN 0.175 nan 8.370 nan 0.000 0.456 110 R N 0.264 120.579 120.500 -0.308 0.000 2.075 110 R HA -0.043 4.293 4.340 -0.007 0.000 0.232 110 R C 2.351 178.427 176.300 -0.374 0.000 1.126 110 R CA 0.215 55.976 56.100 -0.566 0.000 0.963 110 R CB -1.128 28.390 30.300 -1.304 0.000 0.858 110 R HN 0.230 nan 8.270 nan 0.000 0.435 111 L N 1.831 122.976 121.223 -0.129 0.000 2.046 111 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 111 L C 1.565 178.493 176.870 0.096 0.000 1.077 111 L CA 1.686 56.641 54.840 0.191 0.000 0.747 111 L CB -0.522 41.685 42.059 0.247 0.000 0.896 111 L HN 0.078 nan 8.230 nan 0.000 0.432 112 N N -1.224 117.499 118.700 0.039 0.000 2.188 112 N HA -0.162 4.574 4.740 -0.007 0.000 0.184 112 N C 2.054 177.577 175.510 0.021 0.000 1.018 112 N CA 1.334 54.406 53.050 0.037 0.000 0.858 112 N CB -0.405 38.098 38.487 0.026 0.000 0.989 112 N HN 0.395 nan 8.380 nan 0.000 0.426 113 S N 0.637 116.331 115.700 -0.010 0.000 2.368 113 S HA -0.053 4.413 4.470 -0.007 0.000 0.225 113 S C 1.832 176.445 174.600 0.022 0.000 1.030 113 S CA 0.562 58.755 58.200 -0.011 0.000 0.999 113 S CB -0.294 62.876 63.200 -0.049 0.000 0.844 113 S HN 0.219 nan 8.310 nan 0.000 0.459 114 L N 1.944 123.204 121.223 0.062 0.000 2.083 114 L HA 0.148 4.484 4.340 -0.007 0.000 0.209 114 L C 2.471 179.389 176.870 0.080 0.000 1.083 114 L CA 1.963 56.867 54.840 0.107 0.000 0.752 114 L CB -1.246 40.950 42.059 0.229 0.000 0.899 114 L HN 0.340 nan 8.230 nan 0.000 0.433 115 A N -0.203 122.659 122.820 0.069 0.000 1.908 115 A HA -0.210 4.106 4.320 -0.007 0.000 0.218 115 A C 2.263 179.877 177.584 0.050 0.000 1.181 115 A CA 2.214 54.284 52.037 0.056 0.000 0.627 115 A CB -0.859 18.171 19.000 0.050 0.000 0.818 115 A HN 0.527 nan 8.150 nan 0.000 0.445 116 I N -0.506 120.087 120.570 0.038 0.000 2.202 116 I HA -0.204 3.962 4.170 -0.007 0.000 0.242 116 I C 2.657 178.784 176.117 0.016 0.000 1.091 116 I CA 1.427 62.742 61.300 0.025 0.000 1.368 116 I CB -0.330 37.678 38.000 0.014 0.000 1.058 116 I HN 0.213 nan 8.210 nan 0.000 0.410 117 S N 0.347 116.054 115.700 0.012 0.000 2.382 117 S HA -0.129 4.337 4.470 -0.007 0.000 0.228 117 S C 2.102 176.689 174.600 -0.023 0.000 1.027 117 S CA 1.113 59.303 58.200 -0.016 0.000 0.991 117 S CB -0.232 62.960 63.200 -0.013 0.000 0.823 117 S HN 0.216 nan 8.310 nan 0.000 0.469 118 V N 2.100 122.046 119.914 0.052 0.000 2.307 118 V HA -0.177 3.939 4.120 -0.007 0.000 0.245 118 V C 2.220 178.411 176.094 0.163 0.000 1.045 118 V CA 1.672 64.066 62.300 0.156 0.000 1.024 118 V CB -0.601 31.357 31.823 0.224 0.000 0.651 118 V HN 0.491 nan 8.190 nan 0.000 0.449 119 M N -0.080 119.582 119.600 0.103 0.000 2.159 119 M HA -0.160 4.316 4.480 -0.007 0.000 0.263 119 M C 2.130 178.457 176.300 0.046 0.000 1.063 119 M CA 1.620 56.974 55.300 0.090 0.000 1.110 119 M CB -0.643 31.995 32.600 0.063 0.000 1.374 119 M HN 0.358 nan 8.290 nan 0.000 0.411 120 N N 0.359 119.057 118.700 -0.004 0.000 2.120 120 N HA -0.192 4.544 4.740 -0.007 0.000 0.188 120 N C 1.694 177.130 175.510 -0.123 0.000 1.024 120 N CA 1.321 54.340 53.050 -0.051 0.000 0.852 120 N CB -0.438 38.011 38.487 -0.063 0.000 1.003 120 N HN 0.313 nan 8.380 nan 0.000 0.424 121 Q N -0.574 119.085 119.800 -0.236 0.000 2.079 121 Q HA -0.047 4.290 4.340 -0.007 0.000 0.200 121 Q C -0.398 175.261 176.000 -0.569 0.000 0.974 121 Q CA 1.147 56.607 55.803 -0.572 0.000 0.840 121 Q CB 0.135 28.220 28.738 -1.088 0.000 0.898 121 Q HN 0.325 nan 8.270 nan 0.000 0.430 122 W N 1.167 122.469 121.300 0.004 0.000 2.492 122 W HA 0.380 5.036 4.660 -0.006 0.000 0.287 122 W C -2.531 173.991 176.519 0.005 0.000 1.008 122 W CA -2.515 54.833 57.345 0.005 0.000 1.557 122 W CB 0.697 30.161 29.460 0.007 0.000 1.419 122 W HN 0.020 nan 8.180 nan 0.000 0.408 123 P HA 0.052 nan 4.420 nan 0.000 0.261 123 P C 1.053 178.420 177.300 0.111 0.000 1.183 123 P CA 1.988 65.151 63.100 0.105 0.000 0.761 123 P CB 0.602 32.341 31.700 0.065 0.000 0.785 124 G N 1.123 109.977 108.800 0.090 0.000 2.213 124 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.236 124 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.236 124 G C 0.002 174.944 174.900 0.071 0.000 0.991 124 G CA -0.129 45.013 45.100 0.070 0.000 0.629 124 G HN 0.536 nan 8.290 nan 0.000 0.517 125 V N 0.956 120.934 119.914 0.107 0.000 2.732 125 V HA 0.731 4.847 4.120 -0.007 0.000 0.310 125 V C 0.297 176.453 176.094 0.103 0.000 1.053 125 V CA -0.577 61.777 62.300 0.089 0.000 0.957 125 V CB 1.845 33.726 31.823 0.097 0.000 1.018 125 V HN 0.314 nan 8.190 nan 0.000 0.452 126 K N 1.737 122.172 120.400 0.059 0.000 2.400 126 K HA 0.605 4.921 4.320 -0.007 0.000 0.246 126 K C -1.220 175.395 176.600 0.024 0.000 0.995 126 K CA -1.068 55.251 56.287 0.052 0.000 0.840 126 K CB 2.296 34.813 32.500 0.029 0.000 1.293 126 K HN 0.435 nan 8.250 nan 0.000 0.445 127 L N 1.853 123.085 121.223 0.015 0.000 2.453 127 L HA 0.201 4.537 4.340 -0.007 0.000 0.272 127 L C -0.299 176.500 176.870 -0.120 0.000 1.182 127 L CA 0.720 55.538 54.840 -0.037 0.000 0.858 127 L CB 0.318 42.362 42.059 -0.026 0.000 1.120 127 L HN 0.570 nan 8.230 nan 0.000 0.474 128 R N 3.629 124.034 120.500 -0.159 0.000 2.575 128 R HA 0.666 5.002 4.340 -0.007 0.000 0.293 128 R C -1.904 174.247 176.300 -0.248 0.000 0.983 128 R CA -0.753 55.224 56.100 -0.205 0.000 0.887 128 R CB 1.682 31.906 30.300 -0.128 0.000 1.184 128 R HN 0.538 nan 8.270 nan 0.000 0.445 129 V N 3.961 123.665 119.914 -0.350 0.000 2.370 129 V HA 0.219 4.335 4.120 -0.007 0.000 0.283 129 V C 1.040 177.077 176.094 -0.094 0.000 1.023 129 V CA -0.238 61.909 62.300 -0.254 0.000 0.857 129 V CB 1.497 33.084 31.823 -0.394 0.000 0.985 129 V HN 1.047 nan 8.190 nan 0.000 0.443 130 T N 0.554 115.081 114.554 -0.044 0.000 3.022 130 T HA 0.273 4.619 4.350 -0.007 0.000 0.250 130 T C 0.275 174.990 174.700 0.025 0.000 1.060 130 T CA 0.106 62.200 62.100 -0.010 0.000 1.013 130 T CB 0.318 69.163 68.868 -0.039 0.000 0.982 130 T HN 0.564 nan 8.240 nan 0.000 0.508 131 E N -0.750 119.486 120.200 0.059 0.000 2.388 131 E HA 0.598 4.944 4.350 -0.007 0.000 0.289 131 E C -0.104 176.625 176.600 0.215 0.000 0.944 131 E CA -0.387 56.071 56.400 0.095 0.000 0.792 131 E CB 1.201 30.891 29.700 -0.017 0.000 1.239 131 E HN 0.143 nan 8.360 nan 0.000 0.412 132 G N 2.442 111.409 108.800 0.279 0.000 3.244 132 G HA2 0.182 4.138 3.960 -0.007 0.000 0.197 132 G HA3 0.182 4.138 3.960 -0.007 0.000 0.197 132 G C -1.126 174.058 174.900 0.473 0.000 1.531 132 G CA -0.413 44.909 45.100 0.370 0.000 0.747 132 G HN 0.464 nan 8.290 nan 0.000 0.763 133 W N 2.664 124.097 121.300 0.221 0.000 2.303 133 W HA 0.543 5.199 4.660 -0.007 0.000 0.318 133 W C -1.036 175.626 176.519 0.238 0.000 1.362 133 W CA -0.924 56.556 57.345 0.225 0.000 1.234 133 W CB 0.779 30.341 29.460 0.171 0.000 1.248 133 W HN 0.223 nan 8.180 nan 0.000 0.546 134 D N 4.819 125.224 120.400 0.008 0.000 2.414 134 D HA 0.138 4.774 4.640 -0.007 0.000 0.232 134 D C 0.420 176.484 176.300 -0.393 0.000 1.070 134 D CA -0.152 53.788 54.000 -0.099 0.000 0.839 134 D CB 1.050 42.024 40.800 0.291 0.000 1.079 134 D HN 0.622 nan 8.370 nan 0.000 0.521 135 E N 1.904 121.697 120.200 -0.679 0.000 2.481 135 E HA -0.010 4.336 4.350 -0.007 0.000 0.195 135 E C 0.180 176.540 176.600 -0.399 0.000 1.047 135 E CA 0.345 56.372 56.400 -0.622 0.000 0.867 135 E CB 0.632 29.928 29.700 -0.673 0.000 0.858 135 E HN 0.483 nan 8.360 nan 0.000 0.513 136 D N -0.331 119.813 120.400 -0.427 0.000 2.417 136 D HA 0.065 4.701 4.640 -0.007 0.000 0.207 136 D C 0.914 176.889 176.300 -0.542 0.000 1.075 136 D CA 0.512 54.205 54.000 -0.513 0.000 0.851 136 D CB 1.202 41.574 40.800 -0.714 0.000 0.976 136 D HN 0.213 nan 8.370 nan 0.000 0.505 137 G N 1.735 110.274 108.800 -0.434 0.000 2.303 137 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.260 137 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.260 137 G C 0.126 175.023 174.900 -0.005 0.000 1.106 137 G CA -0.213 44.733 45.100 -0.255 0.000 0.900 137 G HN 0.486 nan 8.290 nan 0.000 0.495 138 H N -0.363 118.752 119.070 0.075 0.000 2.519 138 H HA 0.256 4.809 4.556 -0.006 0.000 0.289 138 H C 1.227 176.291 175.328 -0.441 0.000 1.040 138 H CA -0.067 55.869 56.048 -0.188 0.000 1.165 138 H CB 0.384 29.965 29.762 -0.302 0.000 1.462 138 H HN 0.626 nan 8.280 nan 0.000 0.555 139 H N -0.845 118.386 119.070 0.269 0.000 3.218 139 H HA 0.229 4.781 4.556 -0.007 0.000 0.303 139 H C 0.443 175.855 175.328 0.140 0.000 1.605 139 H CA -0.592 55.533 56.048 0.130 0.000 1.298 139 H CB 0.885 30.639 29.762 -0.014 0.000 1.856 139 H HN 0.213 nan 8.280 nan 0.000 0.656 140 S N -0.394 115.416 115.700 0.183 0.000 2.606 140 S HA -0.061 4.405 4.470 -0.007 0.000 0.257 140 S C 1.256 175.929 174.600 0.121 0.000 1.327 140 S CA -0.108 58.148 58.200 0.093 0.000 0.984 140 S CB 0.934 64.139 63.200 0.009 0.000 0.941 140 S HN 0.819 nan 8.310 nan 0.000 0.576 141 E N 0.428 120.661 120.200 0.055 0.000 2.160 141 E HA -0.177 4.169 4.350 -0.007 0.000 0.195 141 E C 0.472 177.046 176.600 -0.043 0.000 0.991 141 E CA 1.261 57.698 56.400 0.062 0.000 0.810 141 E CB -0.032 29.668 29.700 -0.001 0.000 0.742 141 E HN 0.792 nan 8.360 nan 0.000 0.466 142 E N 0.729 120.731 120.200 -0.330 0.000 3.388 142 E HA 0.122 4.468 4.350 -0.007 0.000 0.214 142 E C -1.065 175.049 176.600 -0.810 0.000 1.040 142 E CA -0.277 55.486 56.400 -1.061 0.000 1.327 142 E CB 1.194 30.333 29.700 -0.934 0.000 1.243 142 E HN -0.055 nan 8.360 nan 0.000 0.444 143 S N 0.796 116.151 115.700 -0.574 0.000 2.549 143 S HA 0.152 4.618 4.470 -0.007 0.000 0.279 143 S C 1.261 175.728 174.600 -0.222 0.000 1.321 143 S CA -0.420 57.482 58.200 -0.496 0.000 1.054 143 S CB 0.518 63.242 63.200 -0.793 0.000 0.899 143 S HN 0.436 nan 8.310 nan 0.000 0.497 144 L N 4.665 125.855 121.223 -0.055 0.000 2.456 144 L HA -0.047 4.289 4.340 -0.007 0.000 0.224 144 L C 2.036 178.912 176.870 0.010 0.000 1.148 144 L CA 0.579 55.453 54.840 0.057 0.000 0.825 144 L CB -0.558 41.520 42.059 0.031 0.000 0.937 144 L HN 0.790 nan 8.230 nan 0.000 0.450 145 H N -0.766 118.261 119.070 -0.072 0.000 2.457 145 H HA -0.164 4.387 4.556 -0.007 0.000 0.297 145 H C 1.859 177.351 175.328 0.274 0.000 1.092 145 H CA 1.470 57.514 56.048 -0.008 0.000 1.309 145 H CB 0.027 29.618 29.762 -0.285 0.000 1.382 145 H HN 0.344 nan 8.280 nan 0.000 0.535 146 Y N 1.069 121.605 120.300 0.393 0.000 2.509 146 Y HA -0.063 4.483 4.550 -0.007 0.000 0.293 146 Y C 1.596 177.805 175.900 0.516 0.000 1.133 146 Y CA 0.723 59.071 58.100 0.413 0.000 1.283 146 Y CB -0.053 38.637 38.460 0.384 0.000 1.001 146 Y HN 0.471 nan 8.280 nan 0.000 0.555 147 E N -1.661 118.850 120.200 0.517 0.000 2.734 147 E HA 0.385 4.731 4.350 -0.007 0.000 0.211 147 E C 1.099 177.792 176.600 0.155 0.000 0.991 147 E CA 0.194 56.773 56.400 0.298 0.000 1.065 147 E CB 0.221 30.017 29.700 0.159 0.000 1.047 147 E HN 0.157 nan 8.360 nan 0.000 0.470 148 G N 2.105 111.063 108.800 0.263 0.000 2.198 148 G HA2 -0.332 3.625 3.960 -0.007 0.000 0.260 148 G HA3 -0.332 3.625 3.960 -0.007 0.000 0.260 148 G C 0.638 175.582 174.900 0.073 0.000 1.025 148 G CA 0.380 45.557 45.100 0.127 0.000 0.769 148 G HN 0.346 nan 8.290 nan 0.000 0.507 149 R N -0.669 119.875 120.500 0.073 0.000 2.543 149 R HA 0.544 4.880 4.340 -0.007 0.000 0.323 149 R C 0.622 176.913 176.300 -0.016 0.000 1.002 149 R CA 0.661 56.785 56.100 0.040 0.000 1.106 149 R CB 0.924 31.250 30.300 0.045 0.000 1.280 149 R HN 0.704 nan 8.270 nan 0.000 0.549 150 A N 0.815 123.558 122.820 -0.128 0.000 2.486 150 A HA 0.603 4.919 4.320 -0.007 0.000 0.300 150 A C -0.646 176.742 177.584 -0.327 0.000 1.048 150 A CA -0.641 51.150 52.037 -0.410 0.000 0.696 150 A CB 1.643 20.147 19.000 -0.827 0.000 1.278 150 A HN 0.007 nan 8.150 nan 0.000 0.405 151 V N -0.801 118.956 119.914 -0.262 0.000 2.823 151 V HA 0.759 4.875 4.120 -0.007 0.000 0.312 151 V C -1.245 174.833 176.094 -0.027 0.000 1.072 151 V CA -0.984 61.304 62.300 -0.022 0.000 0.937 151 V CB 2.025 33.842 31.823 -0.011 0.000 1.013 151 V HN 0.696 nan 8.190 nan 0.000 0.430 152 D N 3.741 124.228 120.400 0.146 0.000 2.193 152 D HA 0.709 5.345 4.640 -0.007 0.000 0.244 152 D C -0.167 176.125 176.300 -0.014 0.000 1.064 152 D CA 0.142 54.212 54.000 0.117 0.000 0.845 152 D CB 2.134 42.970 40.800 0.060 0.000 1.148 152 D HN 0.904 nan 8.370 nan 0.000 0.464 153 I N -1.627 118.899 120.570 -0.074 0.000 2.934 153 I HA 0.761 4.927 4.170 -0.007 0.000 0.306 153 I C -0.182 175.741 176.117 -0.323 0.000 1.110 153 I CA -0.733 60.455 61.300 -0.186 0.000 1.019 153 I CB 2.535 40.406 38.000 -0.216 0.000 1.227 153 I HN 0.309 nan 8.210 nan 0.000 0.434 154 T N -0.319 114.026 114.554 -0.349 0.000 2.696 154 T HA 0.625 4.971 4.350 -0.007 0.000 0.291 154 T C -0.047 174.483 174.700 -0.284 0.000 1.095 154 T CA -0.311 61.456 62.100 -0.555 0.000 1.026 154 T CB 1.394 70.046 68.868 -0.360 0.000 1.390 154 T HN 0.885 nan 8.240 nan 0.000 0.513 155 T N -0.579 113.877 114.554 -0.162 0.000 2.918 155 T HA 0.419 4.766 4.350 -0.007 0.000 0.283 155 T C 1.622 176.281 174.700 -0.068 0.000 1.001 155 T CA -0.084 61.947 62.100 -0.113 0.000 1.041 155 T CB 1.057 69.779 68.868 -0.244 0.000 1.028 155 T HN 0.980 nan 8.240 nan 0.000 0.511 156 S N 0.298 115.961 115.700 -0.062 0.000 2.447 156 S HA -0.146 4.320 4.470 -0.007 0.000 0.233 156 S C 1.312 175.892 174.600 -0.034 0.000 1.006 156 S CA 0.955 59.131 58.200 -0.039 0.000 0.957 156 S CB -0.683 62.504 63.200 -0.022 0.000 0.773 156 S HN 0.904 nan 8.310 nan 0.000 0.507 157 D N 0.996 121.361 120.400 -0.058 0.000 2.340 157 D HA -0.014 4.622 4.640 -0.007 0.000 0.220 157 D C 0.676 176.947 176.300 -0.049 0.000 1.039 157 D CA -0.082 53.882 54.000 -0.061 0.000 0.866 157 D CB -0.807 39.937 40.800 -0.094 0.000 0.913 157 D HN 0.448 nan 8.370 nan 0.000 0.523 158 R N -0.269 120.229 120.500 -0.004 0.000 3.641 158 R HA -0.187 4.149 4.340 -0.007 0.000 0.286 158 R C -0.698 175.569 176.300 -0.055 0.000 1.153 158 R CA 0.912 57.047 56.100 0.059 0.000 0.775 158 R CB -2.349 27.973 30.300 0.037 0.000 1.215 158 R HN 0.230 nan 8.270 nan 0.000 0.474 159 D N 0.714 121.023 120.400 -0.151 0.000 2.374 159 D HA 0.082 4.718 4.640 -0.007 0.000 0.240 159 D C 1.123 177.048 176.300 -0.624 0.000 1.229 159 D CA -0.130 53.692 54.000 -0.297 0.000 0.895 159 D CB 0.552 41.181 40.800 -0.284 0.000 1.046 159 D HN 0.168 nan 8.370 nan 0.000 0.498 160 R N 2.585 122.652 120.500 -0.722 0.000 2.193 160 R HA -0.089 4.247 4.340 -0.007 0.000 0.229 160 R C 1.144 176.985 176.300 -0.764 0.000 1.110 160 R CA 0.583 55.981 56.100 -1.170 0.000 0.988 160 R CB 0.038 29.996 30.300 -0.570 0.000 0.871 160 R HN 0.438 nan 8.270 nan 0.000 0.458 161 N N 0.953 119.393 118.700 -0.433 0.000 2.453 161 N HA -0.120 4.616 4.740 -0.007 0.000 0.183 161 N C 0.972 176.382 175.510 -0.168 0.000 1.041 161 N CA 1.064 53.979 53.050 -0.226 0.000 0.900 161 N CB 0.087 38.487 38.487 -0.145 0.000 0.961 161 N HN 0.299 nan 8.380 nan 0.000 0.443 162 K N -0.344 119.889 120.400 -0.279 0.000 2.426 162 K HA 0.040 4.356 4.320 -0.007 0.000 0.193 162 K C 0.889 177.543 176.600 0.090 0.000 1.028 162 K CA 0.161 56.366 56.287 -0.138 0.000 1.047 162 K CB 0.154 32.295 32.500 -0.599 0.000 0.821 162 K HN 0.132 nan 8.250 nan 0.000 0.513 163 Y N 0.397 120.591 120.300 -0.177 0.000 2.314 163 Y HA 0.003 4.551 4.550 -0.003 0.000 0.293 163 Y C 2.466 178.052 175.900 -0.523 0.000 1.129 163 Y CA 0.535 58.433 58.100 -0.336 0.000 1.201 163 Y CB -1.170 37.056 38.460 -0.390 0.000 0.999 163 Y HN 0.081 nan 8.280 nan 0.000 0.541 164 G N 0.148 108.815 108.800 -0.222 0.000 2.418 164 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.217 164 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.217 164 G C 1.734 176.630 174.900 -0.007 0.000 1.158 164 G CA 1.007 46.034 45.100 -0.122 0.000 0.771 164 G HN 0.356 nan 8.290 nan 0.000 0.545 165 L N 0.155 121.443 121.223 0.109 0.000 2.109 165 L HA 0.166 4.502 4.340 -0.007 0.000 0.207 165 L C 2.483 179.457 176.870 0.175 0.000 1.086 165 L CA 1.305 56.239 54.840 0.156 0.000 0.760 165 L CB -0.632 41.581 42.059 0.258 0.000 0.910 165 L HN 0.181 nan 8.230 nan 0.000 0.437 166 L N 0.152 121.542 121.223 0.278 0.000 2.042 166 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 166 L C 2.506 179.385 176.870 0.015 0.000 1.076 166 L CA 2.171 57.137 54.840 0.210 0.000 0.749 166 L CB -1.147 40.973 42.059 0.102 0.000 0.893 166 L HN 0.294 nan 8.230 nan 0.000 0.432 167 A N -0.438 122.330 122.820 -0.085 0.000 1.902 167 A HA -0.263 4.053 4.320 -0.007 0.000 0.217 167 A C 2.427 179.991 177.584 -0.034 0.000 1.181 167 A CA 1.837 53.809 52.037 -0.108 0.000 0.623 167 A CB -0.651 18.251 19.000 -0.164 0.000 0.818 167 A HN 0.489 nan 8.150 nan 0.000 0.443 168 R N 0.318 120.813 120.500 -0.007 0.000 2.081 168 R HA -0.025 4.311 4.340 -0.007 0.000 0.235 168 R C 1.826 178.132 176.300 0.010 0.000 1.131 168 R CA 1.735 57.838 56.100 0.005 0.000 0.960 168 R CB -0.995 29.309 30.300 0.007 0.000 0.856 168 R HN 0.521 nan 8.270 nan 0.000 0.436 169 L N -0.152 121.078 121.223 0.011 0.000 2.083 169 L HA -0.087 4.249 4.340 -0.007 0.000 0.209 169 L C 2.483 179.391 176.870 0.063 0.000 1.083 169 L CA 1.379 56.228 54.840 0.015 0.000 0.752 169 L CB -0.721 41.343 42.059 0.007 0.000 0.899 169 L HN 0.329 nan 8.230 nan 0.000 0.433 170 A N -0.293 122.570 122.820 0.072 0.000 1.930 170 A HA -0.113 4.203 4.320 -0.007 0.000 0.217 170 A C 2.343 180.055 177.584 0.214 0.000 1.175 170 A CA 1.478 53.612 52.037 0.162 0.000 0.627 170 A CB -0.662 18.328 19.000 -0.017 0.000 0.815 170 A HN 0.192 nan 8.150 nan 0.000 0.443 171 V N 0.465 120.443 119.914 0.106 0.000 2.295 171 V HA -0.210 3.906 4.120 -0.007 0.000 0.246 171 V C 2.461 178.603 176.094 0.080 0.000 1.049 171 V CA 2.085 64.442 62.300 0.096 0.000 1.024 171 V CB -0.721 31.131 31.823 0.048 0.000 0.648 171 V HN 0.524 nan 8.190 nan 0.000 0.447 172 E N 0.497 120.729 120.200 0.053 0.000 2.204 172 E HA -0.124 4.222 4.350 -0.007 0.000 0.195 172 E C 2.165 178.781 176.600 0.027 0.000 0.990 172 E CA 1.325 57.742 56.400 0.028 0.000 0.821 172 E CB -0.434 29.270 29.700 0.007 0.000 0.750 172 E HN 0.596 nan 8.360 nan 0.000 0.477 173 A N 0.093 122.947 122.820 0.057 0.000 2.206 173 A HA 0.245 4.561 4.320 -0.007 0.000 0.211 173 A C 1.694 179.253 177.584 -0.041 0.000 1.158 173 A CA 1.122 53.175 52.037 0.027 0.000 0.761 173 A CB -0.180 18.873 19.000 0.088 0.000 0.801 173 A HN 0.285 nan 8.150 nan 0.000 0.473 174 G N -2.214 106.587 108.800 0.002 0.000 2.144 174 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.218 174 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.218 174 G C -0.033 174.829 174.900 -0.064 0.000 0.988 174 G CA -0.154 44.922 45.100 -0.039 0.000 0.659 174 G HN 0.264 nan 8.290 nan 0.000 0.522 175 F N 1.566 121.529 119.950 0.021 0.000 2.563 175 F HA 0.235 4.758 4.527 -0.006 0.000 0.363 175 F C 1.659 177.502 175.800 0.072 0.000 1.123 175 F CA 0.598 58.620 58.000 0.036 0.000 1.307 175 F CB 0.624 39.639 39.000 0.026 0.000 1.115 175 F HN 0.048 nan 8.300 nan 0.000 0.592 176 D N 1.449 122.020 120.400 0.285 0.000 2.277 176 D HA -0.121 4.515 4.640 -0.007 0.000 0.208 176 D C -0.246 176.276 176.300 0.371 0.000 0.962 176 D CA 1.161 55.306 54.000 0.242 0.000 0.865 176 D CB 0.166 41.068 40.800 0.170 0.000 0.939 176 D HN 0.462 nan 8.370 nan 0.000 0.510 177 W N 0.459 121.859 121.300 0.167 0.000 3.274 177 W HA 0.365 5.022 4.660 -0.005 0.000 0.327 177 W C -1.766 174.851 176.519 0.163 0.000 1.172 177 W CA -0.614 56.825 57.345 0.157 0.000 1.217 177 W CB 1.235 30.772 29.460 0.128 0.000 1.376 177 W HN -0.478 nan 8.180 nan 0.000 0.507 178 V N 6.023 125.795 119.914 -0.236 0.000 2.638 178 V HA 0.455 4.571 4.120 -0.007 0.000 0.306 178 V C -1.774 174.075 176.094 -0.409 0.000 1.052 178 V CA -0.922 61.241 62.300 -0.230 0.000 0.885 178 V CB 1.842 33.602 31.823 -0.105 0.000 0.999 178 V HN 0.301 nan 8.190 nan 0.000 0.424 179 Y N 5.078 125.130 120.300 -0.412 0.000 2.332 179 Y HA 0.447 4.994 4.550 -0.005 0.000 0.325 179 Y C -1.111 174.761 175.900 -0.047 0.000 1.054 179 Y CA -1.814 56.073 58.100 -0.354 0.000 1.119 179 Y CB 1.371 39.457 38.460 -0.624 0.000 1.168 179 Y HN 0.694 nan 8.280 nan 0.000 0.439 180 Y N 6.615 126.811 120.300 -0.173 0.000 2.532 180 Y HA 0.181 4.727 4.550 -0.008 0.000 0.337 180 Y C 1.291 176.876 175.900 -0.523 0.000 1.274 180 Y CA 0.192 58.147 58.100 -0.243 0.000 1.817 180 Y CB -0.248 38.187 38.460 -0.041 0.000 1.769 180 Y HN 0.904 nan 8.280 nan 0.000 0.447 181 E N 1.771 121.568 120.200 -0.672 0.000 2.107 181 E HA -0.027 4.319 4.350 -0.007 0.000 0.191 181 E C 0.205 176.569 176.600 -0.393 0.000 0.982 181 E CA 0.815 56.591 56.400 -1.040 0.000 0.809 181 E CB 0.310 29.486 29.700 -0.873 0.000 0.756 181 E HN 0.514 nan 8.360 nan 0.000 0.459 182 S N -1.576 113.973 115.700 -0.252 0.000 2.651 182 S HA 0.297 4.763 4.470 -0.007 0.000 0.279 182 S C 0.264 174.999 174.600 0.224 0.000 1.148 182 S CA -0.976 57.300 58.200 0.126 0.000 0.837 182 S CB 1.618 64.929 63.200 0.184 0.000 1.138 182 S HN -0.053 nan 8.310 nan 0.000 0.478 183 K N 0.591 121.046 120.400 0.093 0.000 2.360 183 K HA 0.051 4.367 4.320 -0.007 0.000 0.201 183 K C 1.602 178.359 176.600 0.262 0.000 1.046 183 K CA 1.286 57.600 56.287 0.045 0.000 0.945 183 K CB -0.700 31.686 32.500 -0.190 0.000 0.750 183 K HN 0.728 nan 8.250 nan 0.000 0.464 184 A N 1.128 124.123 122.820 0.293 0.000 2.303 184 A HA 0.016 4.332 4.320 -0.007 0.000 0.217 184 A C 0.403 178.214 177.584 0.379 0.000 1.205 184 A CA 0.054 52.315 52.037 0.373 0.000 0.875 184 A CB -0.110 19.040 19.000 0.251 0.000 0.910 184 A HN 0.473 nan 8.150 nan 0.000 0.501 185 H N -3.281 115.866 119.070 0.129 0.000 2.987 185 H HA 0.496 5.047 4.556 -0.007 0.000 0.316 185 H C -2.374 172.908 175.328 -0.077 0.000 1.380 185 H CA -0.742 55.232 56.048 -0.123 0.000 1.160 185 H CB 0.482 30.211 29.762 -0.056 0.000 1.865 185 H HN -0.084 nan 8.280 nan 0.000 0.521 186 V N 1.874 121.641 119.914 -0.245 0.000 2.459 186 V HA 0.194 4.310 4.120 -0.007 0.000 0.295 186 V C -0.155 175.935 176.094 -0.006 0.000 1.029 186 V CA -0.617 61.546 62.300 -0.228 0.000 0.874 186 V CB 1.082 32.733 31.823 -0.286 0.000 0.985 186 V HN 0.902 nan 8.190 nan 0.000 0.438 187 H N 3.691 122.727 119.070 -0.057 0.000 2.552 187 H HA 0.568 5.120 4.556 -0.007 0.000 0.311 187 H C -0.804 174.506 175.328 -0.030 0.000 1.071 187 H CA -0.232 55.871 56.048 0.091 0.000 1.307 187 H CB 0.816 30.731 29.762 0.256 0.000 1.416 187 H HN 0.761 nan 8.280 nan 0.000 0.464 188 C N 4.471 123.464 119.300 -0.512 0.000 2.507 188 C HA 0.722 5.178 4.460 -0.007 0.000 0.319 188 C C -0.469 174.248 174.990 -0.456 0.000 1.208 188 C CA -0.655 58.029 59.018 -0.557 0.000 1.619 188 C CB 0.501 27.523 27.740 -1.196 0.000 2.230 188 C HN 0.968 nan 8.230 nan 0.000 0.492 189 S N 0.963 116.652 115.700 -0.017 0.000 2.661 189 S HA 0.923 5.389 4.470 -0.007 0.000 0.285 189 S C -0.836 173.959 174.600 0.325 0.000 1.138 189 S CA -0.609 57.666 58.200 0.125 0.000 0.855 189 S CB 1.274 64.546 63.200 0.119 0.000 1.136 189 S HN 1.540 nan 8.310 nan 0.000 0.484 190 V N -1.574 118.463 119.914 0.206 0.000 3.040 190 V HA 0.698 4.814 4.120 -0.007 0.000 0.312 190 V C -0.649 175.489 176.094 0.074 0.000 1.115 190 V CA -1.353 61.032 62.300 0.142 0.000 0.998 190 V CB 1.088 32.952 31.823 0.069 0.000 1.042 190 V HN 1.037 nan 8.190 nan 0.000 0.433 191 K N 1.809 122.236 120.400 0.045 0.000 2.286 191 K HA 0.413 4.729 4.320 -0.007 0.000 0.256 191 K C 0.698 177.287 176.600 -0.018 0.000 0.999 191 K CA 0.358 56.653 56.287 0.013 0.000 0.908 191 K CB 0.460 32.961 32.500 0.001 0.000 0.981 191 K HN 1.048 nan 8.250 nan 0.000 0.500 192 S N 0.313 115.996 115.700 -0.028 0.000 2.686 192 S HA 0.136 4.602 4.470 -0.007 0.000 0.270 192 S C 0.379 174.865 174.600 -0.190 0.000 1.194 192 S CA -0.712 57.436 58.200 -0.086 0.000 0.990 192 S CB 0.928 64.130 63.200 0.003 0.000 1.029 192 S HN 0.527 nan 8.310 nan 0.000 0.560 193 E N 0.359 120.297 120.200 -0.438 0.000 2.403 193 E HA 0.096 4.442 4.350 -0.007 0.000 0.188 193 E C -0.183 176.113 176.600 -0.506 0.000 1.056 193 E CA 0.111 56.235 56.400 -0.460 0.000 0.892 193 E CB -0.324 29.099 29.700 -0.462 0.000 1.049 193 E HN 0.613 nan 8.360 nan 0.000 0.465 194 H N -0.252 118.804 119.070 -0.022 0.000 2.505 194 H HA 0.231 4.783 4.556 -0.007 0.000 0.260 194 H C 0.733 176.051 175.328 -0.017 0.000 1.168 194 H CA -0.029 56.006 56.048 -0.022 0.000 0.945 194 H CB 0.243 29.989 29.762 -0.027 0.000 1.800 194 H HN 0.069 nan 8.280 nan 0.000 0.586 195 S N -1.612 114.113 115.700 0.043 0.000 2.893 195 S HA 0.297 4.763 4.470 -0.007 0.000 0.258 195 S C 1.611 176.218 174.600 0.012 0.000 1.034 195 S CA 0.137 58.355 58.200 0.030 0.000 1.167 195 S CB 0.409 63.620 63.200 0.020 0.000 1.137 195 S HN 0.221 nan 8.310 nan 0.000 0.650 196 A N 1.445 124.267 122.820 0.004 0.000 2.123 196 A HA 0.722 5.038 4.320 -0.007 0.000 0.214 196 A C 1.468 179.054 177.584 0.002 0.000 1.152 196 A CA 0.566 52.601 52.037 -0.004 0.000 0.728 196 A CB -0.807 18.183 19.000 -0.016 0.000 0.814 196 A HN 0.912 nan 8.150 nan 0.000 0.464 197 A N 0.000 122.825 122.820 0.009 0.000 2.254 197 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 197 A CA 0.000 52.042 52.037 0.008 0.000 0.836 197 A CB 0.000 19.007 19.000 0.011 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486