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 3k43_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGXX XXESEKQLAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EXXXXXXXcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.031 0.000 1.382 3 E CA 0.000 56.411 56.400 0.019 0.000 0.976 3 E CB 0.000 29.712 29.700 0.020 0.000 0.812 4 K N 0.976 121.406 120.400 0.050 0.000 2.401 4 K HA 0.179 4.498 4.320 -0.001 0.000 0.278 4 K C 0.198 176.866 176.600 0.113 0.000 1.018 4 K CA 0.534 56.881 56.287 0.100 0.000 0.981 4 K CB 1.623 34.208 32.500 0.140 0.000 0.933 4 K HN 0.009 nan 8.250 nan 0.000 0.477 5 T N 0.845 115.465 114.554 0.109 0.000 2.633 5 T HA 0.233 4.582 4.350 -0.001 0.000 0.262 5 T C -0.275 174.535 174.700 0.184 0.000 0.920 5 T CA -0.683 61.404 62.100 -0.021 0.000 1.062 5 T CB 0.615 69.448 68.868 -0.059 0.000 1.390 5 T HN 0.657 nan 8.240 nan 0.000 0.549 6 c N 2.545 121.182 118.600 0.062 0.000 2.662 6 c HA 0.414 4.983 4.570 -0.001 0.000 0.420 6 c C -0.179 173.984 174.090 0.121 0.000 1.314 6 c CA -0.395 56.044 56.329 0.184 0.000 1.963 6 c CB -0.746 41.840 42.510 0.127 0.000 2.686 6 c HN 0.657 nan 8.230 nan 0.000 0.609 7 D N 2.964 123.419 120.400 0.092 0.000 2.425 7 D HA 0.310 4.950 4.640 -0.001 0.000 0.240 7 D C -0.394 175.934 176.300 0.047 0.000 1.080 7 D CA -0.066 53.957 54.000 0.039 0.000 0.836 7 D CB 1.271 42.062 40.800 -0.014 0.000 1.125 7 D HN 0.427 nan 8.370 nan 0.000 0.525 8 L N 1.674 122.923 121.223 0.042 0.000 2.410 8 L HA 0.088 4.427 4.340 -0.001 0.000 0.273 8 L C 0.679 177.568 176.870 0.031 0.000 1.144 8 L CA -0.580 54.281 54.840 0.035 0.000 0.863 8 L CB 0.785 42.856 42.059 0.021 0.000 1.140 8 L HN 0.096 nan 8.230 nan 0.000 0.463 9 V N 4.665 124.603 119.914 0.040 0.000 2.399 9 V HA 0.311 4.430 4.120 -0.001 0.000 0.245 9 V C 0.931 177.050 176.094 0.042 0.000 1.089 9 V CA 0.908 63.235 62.300 0.044 0.000 1.196 9 V CB -1.394 30.468 31.823 0.066 0.000 1.221 9 V HN 1.071 nan 8.190 nan 0.000 0.482 16 S N 1.708 117.420 115.700 0.020 0.000 2.784 16 S HA -0.106 4.363 4.470 -0.001 0.000 0.322 16 S C 1.253 175.861 174.600 0.013 0.000 1.234 16 S CA 1.031 59.243 58.200 0.019 0.000 1.064 16 S CB 0.423 63.633 63.200 0.016 0.000 0.787 16 S HN 0.475 nan 8.310 nan 0.000 0.506 17 E N 4.230 124.439 120.200 0.014 0.000 2.371 17 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 17 E C 1.736 178.341 176.600 0.009 0.000 1.012 17 E CA 0.392 56.800 56.400 0.013 0.000 0.860 17 E CB -0.106 29.602 29.700 0.013 0.000 0.811 17 E HN 0.758 nan 8.360 nan 0.000 0.502 18 K N 1.136 121.541 120.400 0.009 0.000 2.097 18 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 18 K C 2.116 178.712 176.600 -0.007 0.000 1.050 18 K CA 1.266 57.556 56.287 0.005 0.000 0.938 18 K CB 0.122 32.631 32.500 0.015 0.000 0.718 18 K HN 0.150 nan 8.250 nan 0.000 0.442 19 Q N 0.164 119.954 119.800 -0.017 0.000 2.245 19 Q HA -0.015 4.324 4.340 -0.001 0.000 0.201 19 Q C 2.088 178.084 176.000 -0.007 0.000 0.955 19 Q CA 0.655 56.433 55.803 -0.043 0.000 0.870 19 Q CB 0.182 28.871 28.738 -0.081 0.000 0.945 19 Q HN 0.327 nan 8.270 nan 0.000 0.461 20 L N -0.042 121.186 121.223 0.009 0.000 2.109 20 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 20 L C 2.402 179.291 176.870 0.032 0.000 1.086 20 L CA 0.824 55.681 54.840 0.028 0.000 0.760 20 L CB -0.383 41.692 42.059 0.027 0.000 0.910 20 L HN 0.177 nan 8.230 nan 0.000 0.437 21 A N -0.187 122.643 122.820 0.017 0.000 1.930 21 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 21 A C 2.239 179.831 177.584 0.012 0.000 1.175 21 A CA 1.103 53.146 52.037 0.011 0.000 0.627 21 A CB -0.550 18.451 19.000 0.002 0.000 0.815 21 A HN 0.331 nan 8.150 nan 0.000 0.443 22 L N -0.502 120.728 121.223 0.011 0.000 2.083 22 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 22 L C 2.480 179.381 176.870 0.050 0.000 1.083 22 L CA 0.926 55.775 54.840 0.015 0.000 0.752 22 L CB -0.359 41.697 42.059 -0.004 0.000 0.899 22 L HN 0.412 nan 8.230 nan 0.000 0.433 23 L N -0.554 120.714 121.223 0.075 0.000 2.046 23 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 23 L C 2.513 179.484 176.870 0.168 0.000 1.077 23 L CA 1.411 56.348 54.840 0.161 0.000 0.747 23 L CB -0.465 41.688 42.059 0.156 0.000 0.896 23 L HN 0.219 nan 8.230 nan 0.000 0.432 24 K N -0.308 120.134 120.400 0.069 0.000 2.217 24 K HA -0.153 4.167 4.320 -0.001 0.000 0.202 24 K C 2.195 178.749 176.600 -0.077 0.000 1.051 24 K CA 0.707 56.986 56.287 -0.013 0.000 0.952 24 K CB -0.136 32.358 32.500 -0.010 0.000 0.736 24 K HN 0.184 nan 8.250 nan 0.000 0.453 25 R N 1.191 121.673 120.500 -0.031 0.000 2.148 25 R HA -0.035 4.304 4.340 -0.001 0.000 0.227 25 R C 1.537 177.805 176.300 -0.054 0.000 1.103 25 R CA 0.873 56.949 56.100 -0.041 0.000 0.983 25 R CB 0.052 30.344 30.300 -0.014 0.000 0.874 25 R HN 0.165 nan 8.270 nan 0.000 0.451 26 L N -0.103 121.103 121.223 -0.029 0.000 2.607 26 L HA 0.096 4.435 4.340 -0.001 0.000 0.228 26 L C 1.520 178.241 176.870 -0.248 0.000 1.123 26 L CA 0.048 54.891 54.840 0.005 0.000 0.890 26 L CB 0.188 42.363 42.059 0.193 0.000 1.103 26 L HN 0.133 nan 8.230 nan 0.000 0.468 27 T N 0.741 114.887 114.554 -0.680 0.000 2.721 27 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 27 T C -0.553 173.684 174.700 -0.771 0.000 1.038 27 T CA 1.447 62.673 62.100 -1.456 0.000 1.145 27 T CB -1.050 67.313 68.868 -0.842 0.000 0.858 27 T HN 0.255 nan 8.240 nan 0.000 0.459 28 P HA 0.052 nan 4.420 nan 0.000 0.226 28 P C 1.039 178.313 177.300 -0.042 0.000 1.146 28 P CA 0.823 63.833 63.100 -0.150 0.000 0.773 28 P CB -0.194 31.455 31.700 -0.085 0.000 0.772 29 L N -3.900 117.336 121.223 0.022 0.000 2.590 29 L HA 0.120 4.459 4.340 -0.001 0.000 0.227 29 L C 1.683 178.711 176.870 0.263 0.000 1.099 29 L CA -0.031 54.926 54.840 0.195 0.000 0.872 29 L CB -0.562 41.665 42.059 0.280 0.000 1.088 29 L HN -0.114 nan 8.230 nan 0.000 0.479 30 F N 1.144 121.071 119.950 -0.039 0.000 2.154 30 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 30 F C 2.396 178.112 175.800 -0.139 0.000 1.087 30 F CA 1.117 59.056 58.000 -0.101 0.000 1.274 30 F CB -0.574 38.369 39.000 -0.095 0.000 1.009 30 F HN 0.193 nan 8.300 nan 0.000 0.485 31 Q N 0.411 120.259 119.800 0.080 0.000 2.320 31 Q HA 0.080 4.420 4.340 -0.001 0.000 0.201 31 Q C 0.218 176.146 176.000 -0.119 0.000 0.910 31 Q CA 0.215 55.998 55.803 -0.034 0.000 0.946 31 Q CB 0.192 28.914 28.738 -0.027 0.000 1.062 31 Q HN 0.361 nan 8.270 nan 0.000 0.503 32 K N 0.399 120.702 120.400 -0.162 0.000 2.087 32 K HA 0.411 4.731 4.320 -0.001 0.000 0.255 32 K C -0.246 175.993 176.600 -0.601 0.000 0.988 32 K CA -0.287 55.775 56.287 -0.375 0.000 0.915 32 K CB 1.398 33.644 32.500 -0.424 0.000 1.043 32 K HN -0.187 nan 8.250 nan 0.000 0.457 33 S N 1.932 117.194 115.700 -0.730 0.000 2.605 33 S HA 0.541 5.011 4.470 -0.001 0.000 0.308 33 S C -1.362 172.756 174.600 -0.802 0.000 1.113 33 S CA -0.799 57.020 58.200 -0.634 0.000 1.049 33 S CB 0.205 63.209 63.200 -0.326 0.000 1.001 33 S HN 0.375 nan 8.310 nan 0.000 0.480 34 F N 3.101 122.904 119.950 -0.245 0.000 2.436 34 F HA 0.659 5.185 4.527 -0.001 0.000 0.340 34 F C 0.612 176.265 175.800 -0.244 0.000 1.113 34 F CA -0.633 57.201 58.000 -0.276 0.000 1.022 34 F CB 1.352 40.027 39.000 -0.542 0.000 1.128 34 F HN 0.432 nan 8.300 nan 0.000 0.466 35 E N 1.680 122.013 120.200 0.221 0.000 2.356 35 E HA 0.558 4.907 4.350 -0.001 0.000 0.275 35 E C -1.750 175.177 176.600 0.544 0.000 0.904 35 E CA -0.472 56.135 56.400 0.345 0.000 0.757 35 E CB 2.427 32.231 29.700 0.174 0.000 1.232 35 E HN 0.550 nan 8.360 nan 0.000 0.442 36 S N 1.460 117.494 115.700 0.557 0.000 2.562 36 S HA 0.518 4.988 4.470 -0.001 0.000 0.274 36 S C -1.548 173.275 174.600 0.373 0.000 1.160 36 S CA -0.418 58.024 58.200 0.404 0.000 0.933 36 S CB 1.321 64.693 63.200 0.286 0.000 1.100 36 S HN 0.386 nan 8.310 nan 0.000 0.468 37 T N 3.773 118.485 114.554 0.263 0.000 2.779 37 T HA 0.654 5.003 4.350 -0.001 0.000 0.280 37 T C 0.064 174.896 174.700 0.221 0.000 0.987 37 T CA -0.514 61.733 62.100 0.244 0.000 0.966 37 T CB 1.070 70.035 68.868 0.162 0.000 0.933 37 T HN 0.763 nan 8.240 nan 0.000 0.442 38 V N 0.379 120.459 119.914 0.277 0.000 3.181 38 V HA 1.081 5.200 4.120 -0.001 0.000 0.314 38 V C 0.498 176.721 176.094 0.214 0.000 1.173 38 V CA -0.308 62.119 62.300 0.213 0.000 1.052 38 V CB 0.809 32.758 31.823 0.209 0.000 1.123 38 V HN 1.306 nan 8.190 nan 0.000 0.454 39 G N 0.535 109.427 108.800 0.154 0.000 2.796 39 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.571 39 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.571 39 G C -0.970 174.004 174.900 0.123 0.000 1.370 39 G CA 0.080 45.270 45.100 0.151 0.000 0.856 39 G HN 1.187 nan 8.290 nan 0.000 0.538 40 Q N -0.989 118.877 119.800 0.110 0.000 2.389 40 Q HA 0.616 4.955 4.340 -0.001 0.000 0.277 40 Q C 0.173 176.220 176.000 0.077 0.000 1.082 40 Q CA -0.430 55.421 55.803 0.080 0.000 0.810 40 Q CB 2.208 30.981 28.738 0.057 0.000 1.374 40 Q HN 1.063 nan 8.270 nan 0.000 0.422 41 S N 1.958 117.693 115.700 0.057 0.000 2.642 41 S HA -0.015 4.454 4.470 -0.001 0.000 0.308 41 S C -1.266 173.362 174.600 0.047 0.000 1.255 41 S CA -0.532 57.694 58.200 0.044 0.000 1.057 41 S CB 0.320 63.538 63.200 0.031 0.000 0.785 41 S HN 0.487 nan 8.310 nan 0.000 0.500 42 P HA 0.209 nan 4.420 nan 0.000 0.255 42 P C -0.317 177.013 177.300 0.050 0.000 1.248 42 P CA 0.073 63.194 63.100 0.036 0.000 0.807 42 P CB 0.084 31.800 31.700 0.026 0.000 1.150 43 D N 0.523 120.989 120.400 0.111 0.000 2.652 43 D HA 0.110 4.749 4.640 -0.001 0.000 0.247 43 D C 0.610 177.101 176.300 0.319 0.000 1.232 43 D CA 0.355 54.499 54.000 0.240 0.000 0.863 43 D CB -0.622 40.334 40.800 0.260 0.000 1.023 43 D HN 0.270 nan 8.370 nan 0.000 0.474 44 M N 0.429 120.110 119.600 0.135 0.000 2.200 44 M HA 0.173 4.652 4.480 -0.001 0.000 0.355 44 M C -0.664 175.672 176.300 0.060 0.000 1.283 44 M CA 0.076 55.468 55.300 0.152 0.000 1.124 44 M CB 0.626 33.265 32.600 0.065 0.000 1.625 44 M HN -0.060 nan 8.290 nan 0.000 0.463 45 Y N 0.530 120.855 120.300 0.041 0.000 2.409 45 Y HA 0.359 4.908 4.550 -0.001 0.000 0.343 45 Y C 0.123 176.007 175.900 -0.027 0.000 0.973 45 Y CA -0.894 57.182 58.100 -0.039 0.000 1.064 45 Y CB 2.139 40.541 38.460 -0.098 0.000 1.207 45 Y HN 0.549 nan 8.280 nan 0.000 0.452 46 S N 3.348 119.051 115.700 0.004 0.000 2.433 46 S HA 0.525 4.994 4.470 -0.001 0.000 0.310 46 S C -1.517 173.099 174.600 0.027 0.000 1.097 46 S CA -0.410 57.839 58.200 0.082 0.000 1.103 46 S CB -0.012 63.224 63.200 0.061 0.000 0.992 46 S HN 0.476 nan 8.310 nan 0.000 0.469 47 Y N 3.594 124.072 120.300 0.296 0.000 2.353 47 Y HA 0.486 5.036 4.550 -0.001 0.000 0.340 47 Y C 0.090 176.190 175.900 0.334 0.000 0.972 47 Y CA -0.626 57.674 58.100 0.333 0.000 1.157 47 Y CB 1.338 40.069 38.460 0.452 0.000 1.157 47 Y HN 0.353 nan 8.280 nan 0.000 0.495 48 V N 5.635 125.727 119.914 0.298 0.000 2.417 48 V HA 0.354 4.473 4.120 -0.001 0.000 0.291 48 V C -0.851 175.316 176.094 0.122 0.000 1.024 48 V CA -0.958 61.437 62.300 0.158 0.000 0.861 48 V CB 1.377 33.240 31.823 0.067 0.000 0.985 48 V HN 0.541 nan 8.190 nan 0.000 0.436 49 F N 5.838 125.639 119.950 -0.248 0.000 2.532 49 F HA 0.800 5.326 4.527 -0.001 0.000 0.321 49 F C -0.260 175.502 175.800 -0.065 0.000 1.089 49 F CA -0.778 57.073 58.000 -0.247 0.000 0.926 49 F CB 1.531 40.135 39.000 -0.660 0.000 1.168 49 F HN 0.374 nan 8.300 nan 0.000 0.459 50 R N 3.790 123.863 120.500 -0.712 0.000 2.771 50 R HA 0.625 4.964 4.340 -0.001 0.000 0.274 50 R C -1.804 174.025 176.300 -0.785 0.000 0.987 50 R CA -1.247 54.449 56.100 -0.674 0.000 0.908 50 R CB 2.471 32.545 30.300 -0.377 0.000 1.213 50 R HN 0.490 nan 8.270 nan 0.000 0.468 51 V N 2.079 121.669 119.914 -0.540 0.000 2.334 51 V HA 0.069 4.188 4.120 -0.001 0.000 0.267 51 V C 0.521 176.283 176.094 -0.553 0.000 1.040 51 V CA -0.429 61.678 62.300 -0.322 0.000 0.866 51 V CB 0.697 32.505 31.823 -0.024 0.000 1.019 51 V HN 1.052 nan 8.190 nan 0.000 0.468 52 c N 4.244 122.515 118.600 -0.549 0.000 4.326 52 c HA -0.134 4.436 4.570 -0.001 0.000 0.284 52 c C 0.922 174.183 174.090 -1.381 0.000 1.419 52 c CA 0.498 56.264 56.329 -0.937 0.000 1.920 52 c CB -2.445 39.368 42.510 -1.162 0.000 1.306 52 c HN 0.871 nan 8.230 nan 0.000 0.786 53 R N 0.219 119.952 120.500 -1.277 0.000 2.837 53 R HA 0.540 4.879 4.340 -0.001 0.000 0.271 53 R C -0.280 175.506 176.300 -0.857 0.000 0.993 53 R CA -0.691 54.803 56.100 -1.010 0.000 0.931 53 R CB 0.855 30.848 30.300 -0.512 0.000 1.206 53 R HN 0.601 nan 8.270 nan 0.000 0.474 54 E N 1.075 121.039 120.200 -0.393 0.000 2.324 54 E HA 0.367 4.716 4.350 -0.001 0.000 0.271 54 E C -0.827 175.719 176.600 -0.088 0.000 1.028 54 E CA -0.182 56.204 56.400 -0.024 0.000 0.890 54 E CB 0.897 30.654 29.700 0.095 0.000 1.004 54 E HN 0.578 nan 8.360 nan 0.000 0.431 55 A N 3.516 126.313 122.820 -0.039 0.000 2.282 55 A HA 0.769 5.089 4.320 -0.001 0.000 0.319 55 A C 0.414 177.981 177.584 -0.028 0.000 1.121 55 A CA 0.238 52.246 52.037 -0.049 0.000 0.836 55 A CB 0.930 19.927 19.000 -0.006 0.000 1.146 55 A HN 0.978 nan 8.150 nan 0.000 0.494 56 G N -0.222 108.553 108.800 -0.041 0.000 2.796 56 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.571 56 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.571 56 G C -0.006 174.826 174.900 -0.113 0.000 1.370 56 G CA 0.192 45.264 45.100 -0.047 0.000 0.856 56 G HN 0.767 nan 8.290 nan 0.000 0.538 57 Q N -0.490 119.196 119.800 -0.191 0.000 2.353 57 Q HA 0.114 4.454 4.340 -0.001 0.000 0.240 57 Q C 0.865 176.450 176.000 -0.691 0.000 0.868 57 Q CA 0.928 56.463 55.803 -0.447 0.000 0.944 57 Q CB 0.627 29.017 28.738 -0.579 0.000 1.104 57 Q HN 0.795 nan 8.270 nan 0.000 0.531 58 H N -0.539 118.522 119.070 -0.015 0.000 2.651 58 H HA 0.412 4.967 4.556 -0.001 0.000 0.241 58 H C -0.420 174.899 175.328 -0.015 0.000 1.225 58 H CA -0.136 55.903 56.048 -0.015 0.000 0.942 58 H CB 0.742 30.495 29.762 -0.016 0.000 1.996 58 H HN -0.104 nan 8.280 nan 0.000 0.600 59 S N 1.115 116.833 115.700 0.030 0.000 2.216 59 S HA 0.163 4.633 4.470 -0.001 0.000 0.156 59 S C 0.211 174.808 174.600 -0.004 0.000 1.665 59 S CA -0.474 57.737 58.200 0.018 0.000 1.262 59 S CB 1.029 64.239 63.200 0.017 0.000 1.207 59 S HN 0.154 nan 8.310 nan 0.000 0.427 60 S N 1.690 117.384 115.700 -0.011 0.000 2.575 60 S HA 0.374 4.843 4.470 -0.001 0.000 0.295 60 S C 1.492 176.050 174.600 -0.070 0.000 1.267 60 S CA 0.808 58.992 58.200 -0.026 0.000 1.074 60 S CB 0.361 63.544 63.200 -0.030 0.000 0.829 60 S HN 1.202 nan 8.310 nan 0.000 0.497 61 G N 1.790 110.542 108.800 -0.081 0.000 2.176 61 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.253 61 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.253 61 G C 0.184 174.913 174.900 -0.285 0.000 0.979 61 G CA -0.101 44.811 45.100 -0.314 0.000 0.641 61 G HN 1.236 nan 8.290 nan 0.000 0.530 62 A N 0.268 123.066 122.820 -0.037 0.000 2.401 62 A HA 0.697 5.017 4.320 -0.001 0.000 0.259 62 A C 1.463 179.130 177.584 0.139 0.000 1.103 62 A CA 1.146 53.187 52.037 0.006 0.000 0.789 62 A CB 0.966 19.976 19.000 0.016 0.000 1.035 62 A HN 1.445 nan 8.150 nan 0.000 0.491 63 G N 0.778 109.617 108.800 0.065 0.000 2.833 63 G HA2 0.423 4.382 3.960 -0.001 0.000 0.210 63 G HA3 0.423 4.382 3.960 -0.001 0.000 0.210 63 G C 0.025 175.117 174.900 0.320 0.000 1.139 63 G CA 0.249 45.389 45.100 0.066 0.000 0.771 63 G HN 0.700 nan 8.290 nan 0.000 0.535 64 L N 1.129 122.527 121.223 0.291 0.000 2.614 64 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 64 L C -1.124 175.844 176.870 0.164 0.000 0.940 64 L CA -0.999 54.012 54.840 0.285 0.000 0.903 64 L CB 2.210 44.471 42.059 0.336 0.000 1.306 64 L HN -0.003 nan 8.230 nan 0.000 0.410 65 V N 1.436 121.431 119.914 0.134 0.000 3.001 65 V HA 0.611 4.731 4.120 -0.001 0.000 0.314 65 V C -1.027 175.116 176.094 0.083 0.000 1.099 65 V CA -0.631 61.720 62.300 0.085 0.000 0.989 65 V CB 1.875 33.725 31.823 0.046 0.000 1.040 65 V HN 0.901 nan 8.190 nan 0.000 0.434 66 Q N 2.250 122.054 119.800 0.006 0.000 2.325 66 Q HA 0.653 4.992 4.340 -0.001 0.000 0.262 66 Q C -1.428 174.526 176.000 -0.078 0.000 0.968 66 Q CA -0.657 55.045 55.803 -0.167 0.000 0.877 66 Q CB 1.601 30.268 28.738 -0.119 0.000 1.253 66 Q HN 0.862 nan 8.270 nan 0.000 0.448 67 I N 3.594 124.092 120.570 -0.118 0.000 2.362 67 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 67 I C -0.142 175.834 176.117 -0.235 0.000 0.994 67 I CA -0.689 60.551 61.300 -0.100 0.000 1.158 67 I CB 1.847 39.813 38.000 -0.057 0.000 1.315 67 I HN 0.575 nan 8.210 nan 0.000 0.451 68 Q N 6.208 125.812 119.800 -0.326 0.000 2.281 68 Q HA 0.098 4.437 4.340 -0.001 0.000 0.267 68 Q C 0.745 176.525 176.000 -0.368 0.000 1.053 68 Q CA -0.059 55.345 55.803 -0.664 0.000 0.905 68 Q CB 0.879 29.330 28.738 -0.479 0.000 1.195 68 Q HN 0.546 nan 8.270 nan 0.000 0.398 69 K N 1.405 121.594 120.400 -0.351 0.000 2.147 69 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 69 K C 1.988 178.513 176.600 -0.124 0.000 1.049 69 K CA 1.532 57.719 56.287 -0.167 0.000 0.936 69 K CB 0.027 32.464 32.500 -0.106 0.000 0.722 69 K HN 0.669 nan 8.250 nan 0.000 0.446 70 S N 2.294 117.905 115.700 -0.148 0.000 2.353 70 S HA -0.196 4.273 4.470 -0.001 0.000 0.222 70 S C 1.507 176.065 174.600 -0.071 0.000 1.035 70 S CA 1.788 59.934 58.200 -0.090 0.000 1.025 70 S CB -0.422 62.728 63.200 -0.084 0.000 0.902 70 S HN 0.490 nan 8.310 nan 0.000 0.440 71 N N -0.405 118.244 118.700 -0.086 0.000 2.143 71 N HA 0.350 5.089 4.740 -0.001 0.000 0.222 71 N C 1.069 176.545 175.510 -0.058 0.000 1.264 71 N CA 0.407 53.421 53.050 -0.061 0.000 0.897 71 N CB 0.098 38.554 38.487 -0.053 0.000 1.092 71 N HN 0.666 nan 8.380 nan 0.000 0.516 72 G N 0.691 109.449 108.800 -0.071 0.000 2.159 72 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.256 72 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.256 72 G C -0.142 174.741 174.900 -0.028 0.000 0.977 72 G CA 0.315 45.391 45.100 -0.041 0.000 0.652 72 G HN 0.672 nan 8.290 nan 0.000 0.531 73 K N 1.175 121.544 120.400 -0.053 0.000 2.447 73 K HA 0.274 4.593 4.320 -0.001 0.000 0.281 73 K C 0.158 176.751 176.600 -0.012 0.000 1.031 73 K CA 0.257 56.525 56.287 -0.032 0.000 1.019 73 K CB 0.152 32.634 32.500 -0.030 0.000 0.918 73 K HN 0.469 nan 8.250 nan 0.000 0.476 74 E N 2.780 122.990 120.200 0.017 0.000 2.191 74 E HA 0.180 4.530 4.350 -0.001 0.000 0.278 74 E C -0.979 175.636 176.600 0.024 0.000 0.972 74 E CA -0.682 55.735 56.400 0.027 0.000 0.804 74 E CB 1.931 31.664 29.700 0.055 0.000 1.110 74 E HN 0.486 nan 8.360 nan 0.000 0.394 75 T N 1.807 116.373 114.554 0.020 0.000 2.809 75 T HA 0.236 4.586 4.350 -0.001 0.000 0.284 75 T C -0.230 174.460 174.700 -0.016 0.000 0.992 75 T CA -0.652 61.452 62.100 0.006 0.000 0.957 75 T CB 1.108 69.989 68.868 0.023 0.000 0.942 75 T HN 0.127 nan 8.240 nan 0.000 0.439 76 V N 4.463 124.361 119.914 -0.027 0.000 2.508 76 V HA 0.103 4.222 4.120 -0.001 0.000 0.281 76 V C 1.219 177.271 176.094 -0.070 0.000 1.041 76 V CA -0.010 62.274 62.300 -0.027 0.000 1.016 76 V CB 1.089 32.897 31.823 -0.025 0.000 0.984 76 V HN 0.831 nan 8.190 nan 0.000 0.478 77 V N 3.652 123.534 119.914 -0.052 0.000 2.795 77 V HA 0.399 4.519 4.120 -0.001 0.000 0.243 77 V C 1.035 177.148 176.094 0.032 0.000 1.069 77 V CA 1.318 63.542 62.300 -0.126 0.000 1.089 77 V CB 0.201 31.954 31.823 -0.118 0.000 0.756 77 V HN 0.971 nan 8.190 nan 0.000 0.471 78 G N -0.200 108.670 108.800 0.117 0.000 2.720 78 G HA2 0.624 4.583 3.960 -0.001 0.000 0.295 78 G HA3 0.624 4.583 3.960 -0.001 0.000 0.295 78 G C -1.383 173.551 174.900 0.057 0.000 1.437 78 G CA -0.842 44.369 45.100 0.186 0.000 0.886 78 G HN 0.091 nan 8.290 nan 0.000 0.509 79 R N 0.421 120.884 120.500 -0.063 0.000 2.514 79 R HA 0.351 4.690 4.340 -0.001 0.000 0.301 79 R C 0.437 176.422 176.300 -0.525 0.000 0.962 79 R CA -0.899 55.023 56.100 -0.296 0.000 0.882 79 R CB 1.453 31.596 30.300 -0.263 0.000 1.143 79 R HN 0.620 nan 8.270 nan 0.000 0.452 80 F N 1.088 120.581 119.950 -0.761 0.000 2.795 80 F HA 0.070 4.596 4.527 -0.002 0.000 0.303 80 F C 1.107 176.747 175.800 -0.267 0.000 1.186 80 F CA -0.282 57.258 58.000 -0.767 0.000 1.415 80 F CB -0.144 38.425 39.000 -0.719 0.000 1.106 80 F HN 0.410 nan 8.300 nan 0.000 0.558 81 N N 0.987 119.389 118.700 -0.497 0.000 2.280 81 N HA -0.033 4.706 4.740 -0.001 0.000 0.192 81 N C -0.367 175.069 175.510 -0.123 0.000 1.109 81 N CA 0.156 53.019 53.050 -0.312 0.000 0.855 81 N CB -0.254 37.997 38.487 -0.394 0.000 0.974 81 N HN 0.592 nan 8.380 nan 0.000 0.482 82 E N 0.529 120.689 120.200 -0.066 0.000 3.666 82 E HA 0.213 4.562 4.350 -0.001 0.000 0.230 82 E C -0.996 175.688 176.600 0.140 0.000 1.235 82 E CA -0.292 56.124 56.400 0.028 0.000 1.096 82 E CB 0.884 30.596 29.700 0.019 0.000 1.287 82 E HN 0.059 nan 8.360 nan 0.000 0.406 83 T N 1.207 115.860 114.554 0.164 0.000 2.902 83 T HA 0.395 4.744 4.350 -0.001 0.000 0.283 83 T C -0.214 174.558 174.700 0.121 0.000 1.009 83 T CA -0.463 61.793 62.100 0.259 0.000 1.051 83 T CB 1.708 70.762 68.868 0.310 0.000 0.999 83 T HN 0.181 nan 8.240 nan 0.000 0.474 84 Q N 1.341 121.187 119.800 0.076 0.000 2.345 84 Q HA 0.698 5.037 4.340 -0.001 0.000 0.275 84 Q C -1.495 174.357 176.000 -0.247 0.000 1.063 84 Q CA -0.695 55.047 55.803 -0.103 0.000 0.819 84 Q CB 3.130 31.887 28.738 0.031 0.000 1.356 84 Q HN 0.599 nan 8.270 nan 0.000 0.418 85 I N 1.935 122.143 120.570 -0.604 0.000 2.644 85 I HA 0.527 4.697 4.170 -0.001 0.000 0.291 85 I C -1.933 173.723 176.117 -0.768 0.000 1.180 85 I CA -0.598 60.429 61.300 -0.455 0.000 1.040 85 I CB 1.294 39.206 38.000 -0.148 0.000 1.255 85 I HN 0.562 nan 8.210 nan 0.000 0.422 86 F N 5.209 125.239 119.950 0.134 0.000 2.576 86 F HA 0.528 5.054 4.527 -0.001 0.000 0.313 86 F C -0.338 175.486 175.800 0.040 0.000 1.078 86 F CA -0.601 57.467 58.000 0.113 0.000 0.921 86 F CB 1.870 40.989 39.000 0.199 0.000 1.232 86 F HN 0.348 nan 8.300 nan 0.000 0.459 87 Q N 1.351 121.171 119.800 0.033 0.000 2.333 87 Q HA 0.702 5.042 4.340 -0.001 0.000 0.267 87 Q C -0.515 175.095 176.000 -0.650 0.000 1.012 87 Q CA -0.586 55.054 55.803 -0.272 0.000 0.824 87 Q CB 2.092 30.732 28.738 -0.164 0.000 1.290 87 Q HN 0.951 nan 8.270 nan 0.000 0.449 88 G N 0.692 108.624 108.800 -1.447 0.000 2.828 88 G HA2 0.253 4.212 3.960 -0.001 0.000 0.244 88 G HA3 0.253 4.212 3.960 -0.001 0.000 0.244 88 G C 0.686 175.076 174.900 -0.850 0.000 1.365 88 G CA 0.050 44.209 45.100 -1.569 0.000 1.041 88 G HN 0.751 nan 8.290 nan 0.000 0.560 89 S N 0.129 115.507 115.700 -0.536 0.000 2.353 89 S HA -0.164 4.305 4.470 -0.001 0.000 0.222 89 S C 1.289 175.765 174.600 -0.206 0.000 1.035 89 S CA 1.787 59.842 58.200 -0.241 0.000 1.025 89 S CB -0.269 62.888 63.200 -0.072 0.000 0.902 89 S HN 0.778 nan 8.310 nan 0.000 0.440 90 N N 0.426 119.025 118.700 -0.168 0.000 2.451 90 N HA 0.186 4.925 4.740 -0.001 0.000 0.271 90 N C -0.431 175.138 175.510 0.099 0.000 1.410 90 N CA -0.734 52.303 53.050 -0.021 0.000 0.884 90 N CB -0.252 38.273 38.487 0.064 0.000 1.332 90 N HN 0.862 nan 8.380 nan 0.000 0.498 91 W N -0.362 120.954 121.300 0.027 0.000 3.074 91 W HA 0.652 5.311 4.660 -0.001 0.000 0.332 91 W C -2.038 174.510 176.519 0.048 0.000 1.253 91 W CA -1.025 56.339 57.345 0.032 0.000 1.180 91 W CB 0.621 30.098 29.460 0.029 0.000 1.445 91 W HN -0.287 nan 8.180 nan 0.000 0.573 92 I N 3.061 123.899 120.570 0.445 0.000 2.499 92 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 92 I C -0.443 175.970 176.117 0.492 0.000 1.048 92 I CA -1.019 60.487 61.300 0.345 0.000 1.062 92 I CB 2.438 40.531 38.000 0.155 0.000 1.238 92 I HN 0.394 nan 8.210 nan 0.000 0.426 93 M N 7.290 127.242 119.600 0.585 0.000 2.129 93 M HA 0.471 4.950 4.480 -0.001 0.000 0.348 93 M C -1.862 174.601 176.300 0.273 0.000 1.116 93 M CA -0.748 54.804 55.300 0.420 0.000 1.022 93 M CB 1.468 34.373 32.600 0.508 0.000 1.599 93 M HN 0.459 nan 8.290 nan 0.000 0.449 94 L N 7.163 128.466 121.223 0.133 0.000 2.322 94 L HA 0.691 5.031 4.340 -0.001 0.000 0.281 94 L C -1.459 175.399 176.870 -0.019 0.000 1.014 94 L CA -0.270 54.582 54.840 0.020 0.000 0.815 94 L CB 1.537 43.568 42.059 -0.046 0.000 1.247 94 L HN 0.704 nan 8.230 nan 0.000 0.421 95 I N 5.096 125.665 120.570 -0.002 0.000 2.533 95 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 95 I C -1.323 174.891 176.117 0.162 0.000 1.056 95 I CA -0.580 60.767 61.300 0.077 0.000 1.057 95 I CB 1.802 39.914 38.000 0.188 0.000 1.240 95 I HN 0.511 nan 8.210 nan 0.000 0.423 96 Y N 4.905 125.309 120.300 0.173 0.000 2.331 96 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 96 Y C -0.042 175.932 175.900 0.123 0.000 0.960 96 Y CA -1.039 57.150 58.100 0.150 0.000 1.130 96 Y CB 2.178 40.745 38.460 0.179 0.000 1.164 96 Y HN 0.474 nan 8.280 nan 0.000 0.458 97 K N 0.434 120.981 120.400 0.245 0.000 2.288 97 K HA 0.634 4.953 4.320 -0.001 0.000 0.234 97 K C 0.482 177.133 176.600 0.087 0.000 1.037 97 K CA -0.336 56.041 56.287 0.151 0.000 0.914 97 K CB 1.331 33.901 32.500 0.116 0.000 1.197 97 K HN 0.816 nan 8.250 nan 0.000 0.471 98 G N -0.031 108.805 108.800 0.059 0.000 2.160 98 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.244 98 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.244 98 G C 0.332 175.232 174.900 0.001 0.000 1.022 98 G CA -0.086 45.024 45.100 0.017 0.000 0.741 98 G HN 0.780 nan 8.290 nan 0.000 0.508 99 G N -0.822 107.987 108.800 0.015 0.000 2.621 99 G HA2 0.492 4.452 3.960 -0.001 0.000 0.271 99 G HA3 0.492 4.452 3.960 -0.001 0.000 0.271 99 G C -0.093 174.781 174.900 -0.044 0.000 1.236 99 G CA -0.177 44.910 45.100 -0.021 0.000 0.958 99 G HN 0.224 nan 8.290 nan 0.000 0.512 100 D N 0.315 120.672 120.400 -0.071 0.000 2.455 100 D HA 0.157 4.796 4.640 -0.001 0.000 0.241 100 D C 0.571 176.812 176.300 -0.099 0.000 1.138 100 D CA 0.510 54.470 54.000 -0.066 0.000 0.877 100 D CB 0.932 41.696 40.800 -0.060 0.000 1.187 100 D HN 0.284 nan 8.370 nan 0.000 0.451 101 E N 0.632 120.810 120.200 -0.035 0.000 2.404 101 E HA 0.056 4.406 4.350 -0.001 0.000 0.261 101 E C -0.419 176.188 176.600 0.012 0.000 1.074 101 E CA 0.003 56.409 56.400 0.010 0.000 0.917 101 E CB 0.322 30.062 29.700 0.067 0.000 0.965 101 E HN 0.280 nan 8.360 nan 0.000 0.433 102 Y N 1.682 122.053 120.300 0.117 0.000 2.397 102 Y HA -0.035 4.515 4.550 -0.001 0.000 0.335 102 Y C 1.266 177.234 175.900 0.113 0.000 1.213 102 Y CA 0.208 58.394 58.100 0.143 0.000 1.391 102 Y CB 0.615 39.179 38.460 0.174 0.000 1.293 102 Y HN 0.576 nan 8.280 nan 0.000 0.557 103 D N 0.792 121.362 120.400 0.283 0.000 2.110 103 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 103 D C 0.098 176.479 176.300 0.135 0.000 0.975 103 D CA 1.491 55.595 54.000 0.174 0.000 0.839 103 D CB -0.042 40.846 40.800 0.147 0.000 0.996 103 D HN 0.755 nan 8.370 nan 0.000 0.464 104 N N -0.687 118.096 118.700 0.140 0.000 2.536 104 N HA 0.199 4.938 4.740 -0.001 0.000 0.286 104 N C -0.749 174.587 175.510 -0.289 0.000 1.577 104 N CA -0.353 52.668 53.050 -0.048 0.000 0.883 104 N CB 0.515 38.942 38.487 -0.100 0.000 1.390 104 N HN 0.052 nan 8.380 nan 0.000 0.491 105 H N -1.483 117.612 119.070 0.042 0.000 3.017 105 H HA 0.333 4.888 4.556 -0.001 0.000 0.346 105 H C -0.262 174.932 175.328 -0.224 0.000 1.286 105 H CA -0.637 55.349 56.048 -0.103 0.000 1.120 105 H CB 1.557 31.222 29.762 -0.162 0.000 1.860 105 H HN 0.155 nan 8.280 nan 0.000 0.542 106 c N 2.057 120.555 118.600 -0.171 0.000 4.268 106 c HA -0.118 4.451 4.570 -0.001 0.000 0.299 106 c C 1.754 175.819 174.090 -0.040 0.000 1.429 106 c CA 1.436 57.634 56.329 -0.219 0.000 2.018 106 c CB -2.401 39.737 42.510 -0.619 0.000 1.277 106 c HN 1.446 nan 8.230 nan 0.000 0.767 107 G N 0.021 108.815 108.800 -0.009 0.000 2.187 107 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.261 107 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.261 107 G C 0.468 175.413 174.900 0.076 0.000 1.000 107 G CA 0.789 45.906 45.100 0.027 0.000 0.718 107 G HN 1.294 nan 8.290 nan 0.000 0.519 108 R N -1.262 119.313 120.500 0.125 0.000 3.416 108 R HA -0.213 4.126 4.340 -0.001 0.000 0.263 108 R C 0.765 177.190 176.300 0.207 0.000 1.053 108 R CA 1.521 57.738 56.100 0.196 0.000 0.705 108 R CB -2.087 28.284 30.300 0.118 0.000 1.124 108 R HN 0.976 nan 8.270 nan 0.000 0.444 109 E N 0.303 120.667 120.200 0.273 0.000 2.314 109 E HA 0.246 4.595 4.350 -0.001 0.000 0.262 109 E C -0.441 176.307 176.600 0.246 0.000 1.093 109 E CA -0.990 55.546 56.400 0.227 0.000 0.908 109 E CB 0.687 30.510 29.700 0.204 0.000 1.091 109 E HN 0.122 nan 8.360 nan 0.000 0.425 110 Q N 1.169 121.056 119.800 0.144 0.000 2.337 110 Q HA 0.105 4.445 4.340 -0.001 0.000 0.270 110 Q C -0.161 175.895 176.000 0.093 0.000 1.002 110 Q CA 0.071 55.921 55.803 0.078 0.000 0.888 110 Q CB 0.778 29.550 28.738 0.058 0.000 1.222 110 Q HN 0.310 nan 8.270 nan 0.000 0.400 111 R N 1.517 121.995 120.500 -0.036 0.000 2.827 111 R HA 0.258 4.598 4.340 -0.001 0.000 0.269 111 R C 0.102 176.478 176.300 0.127 0.000 1.048 111 R CA 0.251 56.350 56.100 -0.002 0.000 1.173 111 R CB 0.520 30.685 30.300 -0.225 0.000 1.070 111 R HN 0.501 nan 8.270 nan 0.000 0.498 112 R N -0.318 120.333 120.500 0.252 0.000 2.626 112 R HA 0.486 4.825 4.340 -0.001 0.000 0.274 112 R C -1.990 174.539 176.300 0.382 0.000 1.031 112 R CA -0.494 55.766 56.100 0.267 0.000 0.898 112 R CB 2.054 32.488 30.300 0.225 0.000 1.222 112 R HN 0.701 nan 8.270 nan 0.000 0.455 113 A N 3.080 126.119 122.820 0.365 0.000 2.331 113 A HA 0.643 4.962 4.320 -0.001 0.000 0.320 113 A C -1.198 176.590 177.584 0.340 0.000 1.138 113 A CA -0.578 51.728 52.037 0.449 0.000 0.790 113 A CB 1.745 20.980 19.000 0.393 0.000 1.206 113 A HN 0.350 nan 8.150 nan 0.000 0.470 114 V N 3.296 123.451 119.914 0.402 0.000 2.407 114 V HA 0.420 4.539 4.120 -0.001 0.000 0.291 114 V C -0.608 175.610 176.094 0.206 0.000 1.018 114 V CA -0.466 62.002 62.300 0.279 0.000 0.842 114 V CB 1.592 33.665 31.823 0.418 0.000 0.996 114 V HN 0.650 nan 8.190 nan 0.000 0.426 115 V N 5.785 125.727 119.914 0.045 0.000 2.350 115 V HA 0.441 4.560 4.120 -0.001 0.000 0.285 115 V C 0.044 176.132 176.094 -0.009 0.000 1.014 115 V CA -0.574 61.697 62.300 -0.049 0.000 0.831 115 V CB 1.637 33.224 31.823 -0.392 0.000 1.000 115 V HN 0.721 nan 8.190 nan 0.000 0.433 116 M N 6.008 125.602 119.600 -0.010 0.000 2.135 116 M HA 0.455 4.934 4.480 -0.001 0.000 0.345 116 M C -0.420 175.904 176.300 0.040 0.000 1.340 116 M CA -0.148 55.154 55.300 0.003 0.000 1.162 116 M CB 0.506 33.055 32.600 -0.085 0.000 1.570 116 M HN 0.444 nan 8.290 nan 0.000 0.454 117 I N 2.300 122.937 120.570 0.112 0.000 2.301 117 I HA 0.178 4.347 4.170 -0.001 0.000 0.292 117 I C 0.448 176.664 176.117 0.165 0.000 1.046 117 I CA -0.195 61.171 61.300 0.110 0.000 1.282 117 I CB 0.802 38.867 38.000 0.108 0.000 1.409 117 I HN 0.501 nan 8.210 nan 0.000 0.484 118 S N 5.026 120.800 115.700 0.124 0.000 2.554 118 S HA 0.167 4.636 4.470 -0.001 0.000 0.278 118 S C -0.149 174.518 174.600 0.110 0.000 1.242 118 S CA -0.637 57.649 58.200 0.143 0.000 1.051 118 S CB 1.332 64.592 63.200 0.099 0.000 0.986 118 S HN 0.797 nan 8.310 nan 0.000 0.502 119 c N 4.570 123.236 118.600 0.110 0.000 2.634 119 c HA 0.344 4.914 4.570 -0.001 0.000 0.418 119 c C 0.066 174.190 174.090 0.056 0.000 1.373 119 c CA -0.300 56.067 56.329 0.064 0.000 1.756 119 c CB -1.250 41.287 42.510 0.045 0.000 2.589 119 c HN 0.827 nan 8.230 nan 0.000 0.602 120 N N 4.339 123.063 118.700 0.040 0.000 2.594 120 N HA 0.291 5.031 4.740 -0.001 0.000 0.280 120 N C 0.445 175.947 175.510 -0.012 0.000 1.156 120 N CA -0.449 52.628 53.050 0.045 0.000 0.831 120 N CB 0.766 39.299 38.487 0.078 0.000 1.379 120 N HN 0.803 nan 8.380 nan 0.000 0.536 121 R N 0.896 121.331 120.500 -0.108 0.000 2.357 121 R HA 0.034 4.374 4.340 -0.001 0.000 0.202 121 R C 0.213 176.253 176.300 -0.433 0.000 1.047 121 R CA 0.723 56.662 56.100 -0.268 0.000 1.034 121 R CB 0.137 30.231 30.300 -0.343 0.000 0.875 121 R HN 0.510 nan 8.270 nan 0.000 0.473 122 H N -1.195 117.894 119.070 0.032 0.000 2.592 122 H HA 0.189 4.744 4.556 -0.001 0.000 0.279 122 H C -0.108 175.243 175.328 0.039 0.000 1.089 122 H CA 0.287 56.354 56.048 0.032 0.000 1.150 122 H CB 1.145 30.925 29.762 0.030 0.000 1.575 122 H HN -0.062 nan 8.280 nan 0.000 0.547 123 T N 0.672 115.284 114.554 0.097 0.000 3.159 123 T HA 0.097 4.447 4.350 -0.001 0.000 0.343 123 T C 0.499 175.244 174.700 0.075 0.000 1.364 123 T CA -0.579 61.578 62.100 0.095 0.000 1.102 123 T CB 1.241 70.178 68.868 0.114 0.000 1.263 123 T HN 0.042 nan 8.240 nan 0.000 0.477 124 L N 2.973 124.242 121.223 0.076 0.000 2.156 124 L HA 0.551 4.890 4.340 -0.001 0.000 0.208 124 L C 0.591 177.529 176.870 0.113 0.000 1.095 124 L CA 1.691 56.575 54.840 0.073 0.000 0.770 124 L CB -0.605 41.491 42.059 0.061 0.000 0.914 124 L HN 0.881 nan 8.230 nan 0.000 0.439 125 A N -0.423 122.489 122.820 0.153 0.000 2.547 125 A HA 0.564 4.883 4.320 -0.001 0.000 0.298 125 A C -1.611 176.133 177.584 0.267 0.000 1.062 125 A CA -0.527 51.650 52.037 0.233 0.000 0.748 125 A CB 1.258 20.495 19.000 0.395 0.000 1.288 125 A HN 0.238 nan 8.150 nan 0.000 0.396 126 D N 0.691 121.241 120.400 0.249 0.000 2.913 126 D HA 0.335 4.974 4.640 -0.001 0.000 0.293 126 D C -0.692 175.737 176.300 0.215 0.000 1.238 126 D CA 0.277 54.427 54.000 0.250 0.000 0.738 126 D CB 0.549 41.454 40.800 0.176 0.000 1.254 126 D HN 0.600 nan 8.370 nan 0.000 0.429 127 N N 0.162 118.989 118.700 0.213 0.000 2.740 127 N HA -0.240 4.500 4.740 -0.001 0.000 0.248 127 N C -0.738 174.879 175.510 0.178 0.000 1.062 127 N CA 0.566 53.715 53.050 0.165 0.000 0.704 127 N CB -1.795 36.752 38.487 0.101 0.000 0.968 127 N HN 0.340 nan 8.380 nan 0.000 0.547 128 F N 2.291 122.323 119.950 0.136 0.000 2.427 128 F HA 0.404 4.931 4.527 -0.001 0.000 0.352 128 F C 0.451 176.330 175.800 0.133 0.000 1.100 128 F CA -0.459 57.609 58.000 0.114 0.000 1.191 128 F CB 0.637 39.760 39.000 0.205 0.000 1.128 128 F HN 0.291 nan 8.300 nan 0.000 0.533 129 N N 5.625 123.806 118.700 -0.865 0.000 2.935 129 N HA 0.281 5.020 4.740 -0.001 0.000 0.248 129 N C -3.651 171.541 175.510 -0.531 0.000 1.276 129 N CA -1.569 51.096 53.050 -0.641 0.000 0.906 129 N CB 1.991 40.340 38.487 -0.231 0.000 1.564 129 N HN 0.199 nan 8.380 nan 0.000 0.500 130 P HA 0.126 nan 4.420 nan 0.000 0.275 130 P C 0.379 177.416 177.300 -0.439 0.000 1.228 130 P CA -0.333 62.488 63.100 -0.465 0.000 0.786 130 P CB 1.790 33.139 31.700 -0.585 0.000 0.927 131 V N 1.553 121.149 119.914 -0.531 0.000 2.391 131 V HA 0.022 4.141 4.120 -0.001 0.000 0.237 131 V C 1.174 177.024 176.094 -0.406 0.000 1.046 131 V CA 1.842 63.901 62.300 -0.400 0.000 1.053 131 V CB -0.365 31.224 31.823 -0.389 0.000 0.704 131 V HN 0.815 nan 8.190 nan 0.000 0.475 132 S N 0.241 115.628 115.700 -0.522 0.000 2.677 132 S HA 0.683 5.152 4.470 -0.001 0.000 0.283 132 S C -1.114 173.152 174.600 -0.557 0.000 1.159 132 S CA -0.824 57.098 58.200 -0.462 0.000 1.001 132 S CB 2.362 65.307 63.200 -0.425 0.000 1.032 132 S HN 0.331 nan 8.310 nan 0.000 0.487 142 F N 1.346 121.328 119.950 0.054 0.000 2.722 142 F HA 0.502 5.028 4.527 -0.001 0.000 0.336 142 F C -1.759 173.952 175.800 -0.148 0.000 1.216 142 F CA -0.494 57.515 58.000 0.015 0.000 1.065 142 F CB 1.004 39.964 39.000 -0.066 0.000 1.325 142 F HN 0.134 nan 8.300 nan 0.000 0.524 143 Y N 6.579 127.076 120.300 0.329 0.000 2.402 143 Y HA 0.427 4.976 4.550 -0.001 0.000 0.332 143 Y C -0.669 175.008 175.900 -0.372 0.000 0.960 143 Y CA -0.745 57.290 58.100 -0.109 0.000 1.228 143 Y CB 1.540 40.099 38.460 0.164 0.000 1.120 143 Y HN 0.442 nan 8.280 nan 0.000 0.491 144 L N 5.209 125.964 121.223 -0.781 0.000 2.282 144 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 144 L C -1.559 174.728 176.870 -0.971 0.000 1.033 144 L CA -0.431 53.974 54.840 -0.725 0.000 0.807 144 L CB 0.058 41.611 42.059 -0.844 0.000 1.209 144 L HN 0.338 nan 8.230 nan 0.000 0.423 145 F N 2.245 122.050 119.950 -0.241 0.000 2.640 145 F HA 0.719 5.246 4.527 -0.001 0.000 0.324 145 F C -0.214 175.421 175.800 -0.275 0.000 1.077 145 F CA -0.675 57.129 58.000 -0.326 0.000 0.965 145 F CB 1.781 40.585 39.000 -0.326 0.000 1.351 145 F HN 0.555 nan 8.300 nan 0.000 0.487 146 E N 0.887 121.028 120.200 -0.098 0.000 2.433 146 E HA 0.796 5.145 4.350 -0.001 0.000 0.278 146 E C -1.420 175.157 176.600 -0.037 0.000 0.976 146 E CA -1.196 55.159 56.400 -0.076 0.000 0.793 146 E CB 3.313 32.952 29.700 -0.101 0.000 1.311 146 E HN 0.731 nan 8.360 nan 0.000 0.460 147 M N -0.256 119.354 119.600 0.017 0.000 2.790 147 M HA 0.549 5.028 4.480 -0.001 0.000 0.272 147 M C -2.173 174.158 176.300 0.053 0.000 1.168 147 M CA -0.959 54.378 55.300 0.062 0.000 0.829 147 M CB 2.287 34.933 32.600 0.077 0.000 1.675 147 M HN 0.282 nan 8.290 nan 0.000 0.505 148 D N 1.355 121.798 120.400 0.072 0.000 2.198 148 D HA 0.788 5.428 4.640 -0.001 0.000 0.247 148 D C -1.363 174.983 176.300 0.076 0.000 1.010 148 D CA 0.062 54.107 54.000 0.076 0.000 0.880 148 D CB 2.160 43.011 40.800 0.085 0.000 1.209 148 D HN 0.677 nan 8.370 nan 0.000 0.451 149 S N -0.612 115.130 115.700 0.070 0.000 2.570 149 S HA 0.159 4.628 4.470 -0.001 0.000 0.286 149 S C 0.591 175.219 174.600 0.046 0.000 1.143 149 S CA -0.496 57.742 58.200 0.065 0.000 0.921 149 S CB 0.819 64.057 63.200 0.063 0.000 1.108 149 S HN 0.295 nan 8.310 nan 0.000 0.456 150 S N 4.202 119.921 115.700 0.030 0.000 2.507 150 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 150 S C 1.678 176.280 174.600 0.002 0.000 0.988 150 S CA 0.498 58.700 58.200 0.002 0.000 0.944 150 S CB -0.584 62.606 63.200 -0.018 0.000 0.762 150 S HN 0.704 nan 8.310 nan 0.000 0.526 151 L N 0.682 121.915 121.223 0.016 0.000 2.275 151 L HA 0.068 4.408 4.340 -0.001 0.000 0.215 151 L C 2.667 179.543 176.870 0.010 0.000 1.119 151 L CA 1.039 55.886 54.840 0.011 0.000 0.790 151 L CB -0.540 41.533 42.059 0.023 0.000 0.919 151 L HN 0.483 nan 8.230 nan 0.000 0.443 152 A N -1.541 121.293 122.820 0.024 0.000 2.307 152 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 152 A C 0.744 178.326 177.584 -0.004 0.000 1.228 152 A CA -0.259 51.792 52.037 0.023 0.000 0.857 152 A CB -0.568 18.477 19.000 0.075 0.000 0.897 152 A HN 0.383 nan 8.150 nan 0.000 0.495 153 c N 0.743 119.338 118.600 -0.010 0.000 2.405 153 c HA 0.739 5.308 4.570 -0.001 0.000 0.365 153 c C 0.933 175.000 174.090 -0.038 0.000 1.233 153 c CA 0.039 56.355 56.329 -0.023 0.000 2.230 153 c CB 0.741 43.236 42.510 -0.025 0.000 2.443 153 c HN 0.666 nan 8.230 nan 0.000 0.556 154 S N 0.000 115.674 115.700 -0.043 0.000 2.498 154 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 154 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 154 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517