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 3nwz_1_D DATA FIRST_RESID 13 DATA SEQUENCE KXERFXXXAN EEEKDVLSSI VDGLLAKQER RYATYLASLT QIESQXXXXX DATA SEQUENCE XXEVRLPIGP LVNNPLNXVH GGITATLLDT AXGQXVNRQL PDGQSAVTSE DATA SEQUENCE LNIHYVKPGX GTYLRAVASI VHQGKQRIVV EGKVYTDQGE TVAXGTGSFF DATA SEQUENCE VL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.604 176.600 0.006 0.000 0.988 13 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 13 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 16 R N 1.017 121.598 120.500 0.136 0.000 2.555 16 R HA 0.287 4.631 4.340 0.006 0.000 0.272 16 R C 0.476 176.867 176.300 0.151 0.000 1.089 16 R CA -0.365 55.808 56.100 0.122 0.000 1.126 16 R CB -1.195 29.142 30.300 0.061 0.000 1.250 16 R HN 0.355 nan 8.270 nan 0.000 0.551 22 N N 0.147 118.717 118.700 -0.217 0.000 2.752 22 N HA 0.569 5.312 4.740 0.006 0.000 0.316 22 N C 0.540 175.988 175.510 -0.103 0.000 1.343 22 N CA 0.178 53.154 53.050 -0.123 0.000 0.875 22 N CB 0.221 38.662 38.487 -0.076 0.000 1.120 22 N HN 0.553 nan 8.380 nan 0.000 0.562 23 E N -0.994 119.173 120.200 -0.056 0.000 2.170 23 E HA -0.042 4.311 4.350 0.006 0.000 0.191 23 E C 1.358 177.953 176.600 -0.009 0.000 0.981 23 E CA 0.544 56.926 56.400 -0.030 0.000 0.830 23 E CB -0.139 29.550 29.700 -0.018 0.000 0.775 23 E HN 0.639 nan 8.360 nan 0.000 0.470 24 E N 1.121 121.318 120.200 -0.005 0.000 2.033 24 E HA -0.246 4.107 4.350 0.006 0.000 0.199 24 E C 1.670 178.297 176.600 0.044 0.000 1.011 24 E CA 2.103 58.514 56.400 0.018 0.000 0.815 24 E CB -0.140 29.572 29.700 0.019 0.000 0.755 24 E HN 0.322 nan 8.360 nan 0.000 0.451 25 E N 0.166 120.395 120.200 0.048 0.000 2.110 25 E HA -0.179 4.174 4.350 0.006 0.000 0.193 25 E C 2.096 178.791 176.600 0.158 0.000 0.988 25 E CA 1.147 57.637 56.400 0.150 0.000 0.804 25 E CB -0.064 29.697 29.700 0.102 0.000 0.745 25 E HN 0.189 nan 8.360 nan 0.000 0.458 26 K N 0.800 121.225 120.400 0.041 0.000 1.987 26 K HA -0.212 4.111 4.320 0.006 0.000 0.216 26 K C 1.816 178.458 176.600 0.069 0.000 1.051 26 K CA 2.044 58.358 56.287 0.045 0.000 0.942 26 K CB -0.238 32.261 32.500 -0.001 0.000 0.722 26 K HN 0.063 nan 8.250 nan 0.000 0.444 27 D N 0.294 120.723 120.400 0.049 0.000 2.087 27 D HA -0.162 4.482 4.640 0.006 0.000 0.192 27 D C 1.956 178.289 176.300 0.054 0.000 0.993 27 D CA 1.246 55.273 54.000 0.045 0.000 0.828 27 D CB -0.427 40.394 40.800 0.035 0.000 0.968 27 D HN -0.071 nan 8.370 nan 0.000 0.448 28 V N 0.773 120.724 119.914 0.063 0.000 2.220 28 V HA -0.283 3.840 4.120 0.006 0.000 0.250 28 V C 2.404 178.529 176.094 0.052 0.000 1.053 28 V CA 1.809 64.144 62.300 0.057 0.000 1.019 28 V CB -0.810 31.056 31.823 0.071 0.000 0.646 28 V HN 0.202 nan 8.190 nan 0.000 0.455 29 L N 0.161 121.435 121.223 0.086 0.000 2.270 29 L HA -0.180 4.164 4.340 0.006 0.000 0.217 29 L C 2.494 179.386 176.870 0.038 0.000 1.107 29 L CA 2.309 57.180 54.840 0.052 0.000 0.772 29 L CB -0.762 41.366 42.059 0.115 0.000 0.902 29 L HN 0.398 nan 8.230 nan 0.000 0.439 30 S N -2.066 113.665 115.700 0.050 0.000 2.387 30 S HA -0.112 4.362 4.470 0.006 0.000 0.226 30 S C 2.023 176.637 174.600 0.024 0.000 1.026 30 S CA 1.351 59.574 58.200 0.038 0.000 0.972 30 S CB -0.123 63.102 63.200 0.041 0.000 0.814 30 S HN 0.653 nan 8.310 nan 0.000 0.477 31 S N 1.605 117.317 115.700 0.019 0.000 2.395 31 S HA 0.085 4.559 4.470 0.006 0.000 0.225 31 S C 1.772 176.364 174.600 -0.013 0.000 1.027 31 S CA 0.654 58.859 58.200 0.008 0.000 0.965 31 S CB -0.279 62.926 63.200 0.009 0.000 0.812 31 S HN 0.417 nan 8.310 nan 0.000 0.482 32 I N 1.752 122.310 120.570 -0.020 0.000 2.113 32 I HA -0.164 4.010 4.170 0.006 0.000 0.242 32 I C 2.229 178.316 176.117 -0.049 0.000 1.064 32 I CA 1.504 62.776 61.300 -0.047 0.000 1.320 32 I CB -1.470 36.494 38.000 -0.060 0.000 1.028 32 I HN 0.169 nan 8.210 nan 0.000 0.406 33 V N 0.385 120.280 119.914 -0.031 0.000 2.535 33 V HA -0.162 3.962 4.120 0.006 0.000 0.246 33 V C 2.053 178.147 176.094 -0.001 0.000 1.045 33 V CA 1.386 63.672 62.300 -0.023 0.000 1.058 33 V CB -0.583 31.231 31.823 -0.014 0.000 0.689 33 V HN 0.258 nan 8.190 nan 0.000 0.461 34 D N 0.869 121.275 120.400 0.010 0.000 2.218 34 D HA -0.095 4.548 4.640 0.006 0.000 0.204 34 D C 2.106 178.429 176.300 0.038 0.000 0.976 34 D CA 1.500 55.518 54.000 0.030 0.000 0.853 34 D CB -0.170 40.651 40.800 0.034 0.000 0.939 34 D HN 0.468 nan 8.370 nan 0.000 0.481 35 G N -0.437 108.363 108.800 0.001 0.000 2.510 35 G HA2 -0.032 3.932 3.960 0.006 0.000 0.212 35 G HA3 -0.032 3.932 3.960 0.006 0.000 0.212 35 G C 1.657 176.551 174.900 -0.009 0.000 1.151 35 G CA -0.172 44.906 45.100 -0.037 0.000 0.817 35 G HN 0.227 nan 8.290 nan 0.000 0.534 36 L N -0.074 121.139 121.223 -0.016 0.000 2.141 36 L HA 0.066 4.409 4.340 0.006 0.000 0.209 36 L C 1.903 178.800 176.870 0.046 0.000 1.094 36 L CA 0.407 55.240 54.840 -0.012 0.000 0.763 36 L CB -0.184 41.824 42.059 -0.085 0.000 0.908 36 L HN 0.133 nan 8.230 nan 0.000 0.437 37 L N -0.471 120.779 121.223 0.045 0.000 2.629 37 L HA 0.134 4.478 4.340 0.006 0.000 0.230 37 L C 1.725 178.653 176.870 0.096 0.000 1.151 37 L CA 0.571 55.447 54.840 0.060 0.000 0.924 37 L CB -0.482 41.600 42.059 0.038 0.000 1.137 37 L HN 0.041 nan 8.230 nan 0.000 0.457 38 A N -1.960 120.949 122.820 0.148 0.000 2.390 38 A HA 0.148 4.472 4.320 0.006 0.000 0.232 38 A C 2.158 179.918 177.584 0.293 0.000 1.233 38 A CA 0.104 52.283 52.037 0.236 0.000 0.907 38 A CB 0.151 19.382 19.000 0.385 0.000 0.967 38 A HN 0.069 nan 8.150 nan 0.000 0.512 39 K N 0.749 121.288 120.400 0.232 0.000 2.190 39 K HA -0.045 4.279 4.320 0.006 0.000 0.202 39 K C 2.119 178.813 176.600 0.156 0.000 1.045 39 K CA 1.458 57.883 56.287 0.230 0.000 0.976 39 K CB -0.248 32.428 32.500 0.293 0.000 0.849 39 K HN 0.702 nan 8.250 nan 0.000 0.468 40 Q N 0.238 120.120 119.800 0.137 0.000 2.226 40 Q HA -0.142 4.201 4.340 0.006 0.000 0.204 40 Q C 1.227 177.268 176.000 0.069 0.000 0.975 40 Q CA 1.639 57.499 55.803 0.096 0.000 0.866 40 Q CB -0.253 28.531 28.738 0.076 0.000 0.915 40 Q HN 0.226 nan 8.270 nan 0.000 0.440 41 E N 1.011 121.254 120.200 0.071 0.000 2.463 41 E HA 0.021 4.375 4.350 0.006 0.000 0.191 41 E C -0.554 176.067 176.600 0.035 0.000 1.083 41 E CA -0.293 56.135 56.400 0.046 0.000 0.872 41 E CB -0.020 29.706 29.700 0.044 0.000 0.966 41 E HN 0.237 nan 8.360 nan 0.000 0.491 42 R N -0.074 120.456 120.500 0.050 0.000 3.109 42 R HA -0.234 4.110 4.340 0.006 0.000 0.241 42 R C 0.548 176.847 176.300 -0.002 0.000 0.882 42 R CA 0.632 56.751 56.100 0.033 0.000 0.604 42 R CB -1.037 29.273 30.300 0.016 0.000 1.040 42 R HN 0.233 nan 8.270 nan 0.000 0.480 43 R N -0.522 119.970 120.500 -0.014 0.000 2.446 43 R HA 0.148 4.491 4.340 0.006 0.000 0.254 43 R C -0.582 175.553 176.300 -0.275 0.000 0.918 43 R CA 0.238 56.248 56.100 -0.151 0.000 1.069 43 R CB 0.700 30.878 30.300 -0.203 0.000 1.194 43 R HN 0.116 nan 8.270 nan 0.000 0.534 44 Y N -0.921 119.384 120.300 0.008 0.000 2.361 44 Y HA 0.346 4.898 4.550 0.004 0.000 0.337 44 Y C 0.736 176.625 175.900 -0.019 0.000 0.965 44 Y CA -0.841 57.261 58.100 0.005 0.000 1.091 44 Y CB 1.834 40.310 38.460 0.027 0.000 1.182 44 Y HN -0.090 nan 8.280 nan 0.000 0.450 45 A N 2.029 124.935 122.820 0.144 0.000 1.834 45 A HA -0.071 4.252 4.320 0.006 0.000 0.216 45 A C 1.243 178.810 177.584 -0.030 0.000 1.203 45 A CA 2.199 54.259 52.037 0.038 0.000 0.621 45 A CB -0.881 18.136 19.000 0.028 0.000 0.841 45 A HN 0.702 nan 8.150 nan 0.000 0.446 46 T N -5.424 109.114 114.554 -0.027 0.000 2.922 46 T HA 0.549 4.903 4.350 0.006 0.000 0.281 46 T C 0.706 175.348 174.700 -0.097 0.000 1.005 46 T CA -0.110 61.902 62.100 -0.148 0.000 0.982 46 T CB 0.567 69.383 68.868 -0.086 0.000 1.158 46 T HN 0.281 nan 8.240 nan 0.000 0.566 47 Y N -0.449 119.842 120.300 -0.016 0.000 2.286 47 Y HA 0.099 4.652 4.550 0.005 0.000 0.293 47 Y C 2.412 178.257 175.900 -0.091 0.000 1.124 47 Y CA 0.300 58.370 58.100 -0.050 0.000 1.178 47 Y CB -0.178 38.260 38.460 -0.038 0.000 1.010 47 Y HN 0.353 nan 8.280 nan 0.000 0.536 48 L N -0.685 120.586 121.223 0.079 0.000 2.072 48 L HA -0.145 4.199 4.340 0.006 0.000 0.205 48 L C 2.673 179.516 176.870 -0.046 0.000 1.079 48 L CA 0.870 55.716 54.840 0.010 0.000 0.752 48 L CB -0.786 41.285 42.059 0.021 0.000 0.906 48 L HN 0.179 nan 8.230 nan 0.000 0.436 49 A N 0.067 122.867 122.820 -0.033 0.000 2.125 49 A HA -0.164 4.159 4.320 0.006 0.000 0.219 49 A C 2.381 179.819 177.584 -0.243 0.000 1.156 49 A CA 1.959 53.986 52.037 -0.018 0.000 0.671 49 A CB -0.336 18.721 19.000 0.094 0.000 0.794 49 A HN 0.573 nan 8.150 nan 0.000 0.459 50 S N -1.116 114.289 115.700 -0.492 0.000 2.620 50 S HA 0.114 4.587 4.470 0.006 0.000 0.234 50 S C 1.763 176.050 174.600 -0.521 0.000 1.064 50 S CA 0.510 58.014 58.200 -1.160 0.000 0.920 50 S CB -0.865 61.722 63.200 -1.022 0.000 0.826 50 S HN 0.344 nan 8.310 nan 0.000 0.557 51 L N 2.669 123.743 121.223 -0.248 0.000 2.137 51 L HA -0.092 4.251 4.340 0.006 0.000 0.213 51 L C 1.761 178.566 176.870 -0.109 0.000 1.085 51 L CA 1.789 56.550 54.840 -0.133 0.000 0.760 51 L CB -0.416 41.603 42.059 -0.067 0.000 0.893 51 L HN 0.705 nan 8.230 nan 0.000 0.434 52 T N -4.082 110.405 114.554 -0.112 0.000 3.308 52 T HA 0.099 4.452 4.350 0.006 0.000 0.270 52 T C 0.764 175.436 174.700 -0.047 0.000 0.992 52 T CA -0.143 61.925 62.100 -0.053 0.000 0.931 52 T CB 0.432 69.288 68.868 -0.019 0.000 1.142 52 T HN 0.407 nan 8.240 nan 0.000 0.525 53 Q N 0.914 120.652 119.800 -0.103 0.000 2.331 53 Q HA -0.179 4.165 4.340 0.006 0.000 0.269 53 Q C -0.259 175.783 176.000 0.071 0.000 1.089 53 Q CA 0.055 55.842 55.803 -0.026 0.000 0.964 53 Q CB -1.083 27.681 28.738 0.044 0.000 1.398 53 Q HN 0.639 nan 8.270 nan 0.000 0.545 54 I N 2.557 123.154 120.570 0.044 0.000 3.022 54 I HA -0.162 4.012 4.170 0.006 0.000 0.290 54 I C 0.930 177.140 176.117 0.155 0.000 1.212 54 I CA 1.243 62.598 61.300 0.092 0.000 1.377 54 I CB 0.090 38.136 38.000 0.077 0.000 1.417 54 I HN 0.247 nan 8.210 nan 0.000 0.540 55 E N 4.330 124.588 120.200 0.097 0.000 2.975 55 E HA -0.035 4.318 4.350 0.006 0.000 0.301 55 E C 0.616 177.245 176.600 0.049 0.000 1.554 55 E CA -0.024 56.417 56.400 0.069 0.000 1.716 55 E CB -0.114 29.590 29.700 0.008 0.000 1.365 55 E HN 0.399 nan 8.360 nan 0.000 0.469 56 S N 2.411 118.157 115.700 0.077 0.000 2.560 56 S HA 0.026 4.500 4.470 0.006 0.000 0.323 56 S C -0.074 174.536 174.600 0.017 0.000 1.191 56 S CA 0.148 58.377 58.200 0.049 0.000 1.231 56 S CB -0.299 62.942 63.200 0.069 0.000 1.224 56 S HN 0.426 nan 8.310 nan 0.000 0.545 66 V N 3.663 123.599 119.914 0.036 0.000 2.482 66 V HA 0.505 4.628 4.120 0.006 0.000 0.295 66 V C -0.278 175.843 176.094 0.044 0.000 1.026 66 V CA -0.654 61.669 62.300 0.039 0.000 0.856 66 V CB 1.455 33.307 31.823 0.049 0.000 1.001 66 V HN 0.578 nan 8.190 nan 0.000 0.424 67 R N 3.511 124.024 120.500 0.021 0.000 2.532 67 R HA 0.777 5.120 4.340 0.006 0.000 0.272 67 R C -1.106 175.224 176.300 0.050 0.000 1.032 67 R CA -0.825 55.279 56.100 0.007 0.000 1.089 67 R CB 1.494 31.738 30.300 -0.094 0.000 1.098 67 R HN 0.482 nan 8.270 nan 0.000 0.526 68 L N 3.135 124.411 121.223 0.088 0.000 2.446 68 L HA 0.385 4.728 4.340 0.006 0.000 0.268 68 L C -2.546 174.412 176.870 0.148 0.000 0.975 68 L CA -2.042 52.861 54.840 0.106 0.000 0.848 68 L CB 1.994 44.119 42.059 0.110 0.000 1.225 68 L HN 0.465 nan 8.230 nan 0.000 0.410 69 P HA 0.076 nan 4.420 nan 0.000 0.270 69 P C -0.461 176.909 177.300 0.118 0.000 1.242 69 P CA -0.169 63.014 63.100 0.138 0.000 0.768 69 P CB 0.541 32.298 31.700 0.096 0.000 0.820 70 I N 4.149 124.797 120.570 0.129 0.000 2.389 70 I HA 0.244 4.418 4.170 0.006 0.000 0.295 70 I C 1.333 177.489 176.117 0.065 0.000 1.117 70 I CA 0.235 61.587 61.300 0.087 0.000 1.317 70 I CB -0.552 37.489 38.000 0.069 0.000 1.431 70 I HN 0.393 nan 8.210 nan 0.000 0.521 71 G N 7.995 116.829 108.800 0.057 0.000 2.569 71 G HA2 0.596 4.560 3.960 0.006 0.000 0.300 71 G HA3 0.596 4.560 3.960 0.006 0.000 0.300 71 G C -1.941 172.984 174.900 0.041 0.000 1.269 71 G CA -1.017 44.110 45.100 0.046 0.000 0.959 71 G HN 0.333 nan 8.290 nan 0.000 0.478 72 P HA -0.129 nan 4.420 nan 0.000 0.222 72 P C 1.723 179.045 177.300 0.037 0.000 1.142 72 P CA 0.329 63.450 63.100 0.036 0.000 0.788 72 P CB 0.387 32.106 31.700 0.032 0.000 0.767 73 L N 0.853 122.095 121.223 0.033 0.000 2.156 73 L HA -0.042 4.302 4.340 0.006 0.000 0.208 73 L C 1.758 178.643 176.870 0.025 0.000 1.095 73 L CA 1.511 56.365 54.840 0.023 0.000 0.770 73 L CB -0.785 41.283 42.059 0.014 0.000 0.914 73 L HN -0.096 nan 8.230 nan 0.000 0.439 74 V N -2.289 117.649 119.914 0.040 0.000 3.039 74 V HA 0.442 4.566 4.120 0.006 0.000 0.369 74 V C -0.140 176.006 176.094 0.088 0.000 1.344 74 V CA -0.553 61.781 62.300 0.057 0.000 1.270 74 V CB -0.937 30.922 31.823 0.059 0.000 1.284 74 V HN 0.304 nan 8.190 nan 0.000 0.518 75 N N 2.822 121.571 118.700 0.083 0.000 2.269 75 N HA 0.423 5.167 4.740 0.006 0.000 0.304 75 N C -0.453 175.123 175.510 0.110 0.000 1.072 75 N CA -0.312 52.788 53.050 0.082 0.000 0.802 75 N CB 2.131 40.647 38.487 0.049 0.000 1.348 75 N HN 0.674 nan 8.380 nan 0.000 0.484 76 N N 0.848 119.597 118.700 0.082 0.000 2.418 76 N HA 0.389 5.132 4.740 0.006 0.000 0.283 76 N C -2.044 173.482 175.510 0.026 0.000 1.267 76 N CA -1.198 51.894 53.050 0.070 0.000 0.975 76 N CB -0.552 37.850 38.487 -0.141 0.000 1.167 76 N HN 0.172 nan 8.380 nan 0.000 0.581 77 P HA 0.001 nan 4.420 nan 0.000 0.221 77 P C 0.244 177.539 177.300 -0.009 0.000 1.145 77 P CA 0.874 63.977 63.100 0.005 0.000 0.795 77 P CB 0.121 31.822 31.700 0.001 0.000 0.775 78 L N -1.067 120.140 121.223 -0.027 0.000 2.737 78 L HA 0.158 4.501 4.340 0.006 0.000 0.236 78 L C 0.578 177.436 176.870 -0.020 0.000 1.219 78 L CA 0.090 54.913 54.840 -0.029 0.000 1.021 78 L CB -1.764 40.267 42.059 -0.048 0.000 1.291 78 L HN 0.005 nan 8.230 nan 0.000 0.470 82 H N 2.393 121.464 119.070 0.002 0.000 2.897 82 H HA 0.161 4.721 4.556 0.005 0.000 0.347 82 H C 1.310 176.626 175.328 -0.021 0.000 1.068 82 H CA 1.391 57.428 56.048 -0.020 0.000 1.426 82 H CB 1.897 31.653 29.762 -0.009 0.000 1.410 82 H HN 0.885 nan 8.280 nan 0.000 0.597 83 G N 3.497 112.196 108.800 -0.168 0.000 2.480 83 G HA2 -0.287 3.677 3.960 0.006 0.000 0.216 83 G HA3 -0.287 3.677 3.960 0.006 0.000 0.216 83 G C 1.716 176.753 174.900 0.228 0.000 1.200 83 G CA 0.637 45.673 45.100 -0.106 0.000 0.782 83 G HN 0.740 nan 8.290 nan 0.000 0.554 84 G N 0.774 109.806 108.800 0.387 0.000 2.507 84 G HA2 -0.251 3.712 3.960 0.006 0.000 0.221 84 G HA3 -0.251 3.712 3.960 0.006 0.000 0.221 84 G C 1.646 176.649 174.900 0.171 0.000 1.119 84 G CA 1.020 46.260 45.100 0.232 0.000 0.751 84 G HN 0.339 nan 8.290 nan 0.000 0.574 85 I N 1.178 121.866 120.570 0.197 0.000 2.110 85 I HA -0.113 4.061 4.170 0.006 0.000 0.236 85 I C 2.957 179.163 176.117 0.148 0.000 1.068 85 I CA 1.715 63.093 61.300 0.129 0.000 1.333 85 I CB -1.546 36.529 38.000 0.124 0.000 1.054 85 I HN 0.129 nan 8.210 nan 0.000 0.402 86 T N 1.547 116.218 114.554 0.194 0.000 2.802 86 T HA -0.198 4.155 4.350 0.006 0.000 0.269 86 T C 1.909 176.704 174.700 0.158 0.000 1.062 86 T CA 1.542 63.759 62.100 0.195 0.000 1.133 86 T CB -0.325 68.723 68.868 0.300 0.000 0.852 86 T HN 0.478 nan 8.240 nan 0.000 0.485 87 A N 1.119 124.054 122.820 0.192 0.000 1.874 87 A HA -0.041 4.283 4.320 0.006 0.000 0.214 87 A C 2.599 180.236 177.584 0.087 0.000 1.189 87 A CA 1.752 53.861 52.037 0.120 0.000 0.615 87 A CB -1.179 17.915 19.000 0.157 0.000 0.830 87 A HN 0.423 nan 8.150 nan 0.000 0.443 88 T N 0.412 115.020 114.554 0.091 0.000 2.720 88 T HA -0.176 4.177 4.350 0.006 0.000 0.268 88 T C 1.849 176.593 174.700 0.074 0.000 1.037 88 T CA 1.684 63.828 62.100 0.073 0.000 1.144 88 T CB -0.443 68.460 68.868 0.058 0.000 0.864 88 T HN 0.329 nan 8.240 nan 0.000 0.444 89 L N 0.888 122.157 121.223 0.077 0.000 1.989 89 L HA -0.011 4.332 4.340 0.006 0.000 0.211 89 L C 2.215 179.127 176.870 0.070 0.000 1.071 89 L CA 1.658 56.542 54.840 0.074 0.000 0.749 89 L CB -0.772 41.335 42.059 0.080 0.000 0.890 89 L HN 0.257 nan 8.230 nan 0.000 0.431 90 L N -0.687 120.573 121.223 0.062 0.000 2.083 90 L HA -0.233 4.111 4.340 0.006 0.000 0.209 90 L C 2.260 179.185 176.870 0.091 0.000 1.083 90 L CA 1.855 56.728 54.840 0.055 0.000 0.752 90 L CB -0.473 41.596 42.059 0.017 0.000 0.899 90 L HN 0.486 nan 8.230 nan 0.000 0.433 91 D N -0.851 119.609 120.400 0.099 0.000 2.092 91 D HA -0.205 4.439 4.640 0.006 0.000 0.193 91 D C 1.890 178.290 176.300 0.167 0.000 0.994 91 D CA 2.119 56.209 54.000 0.149 0.000 0.828 91 D CB 0.042 40.907 40.800 0.109 0.000 0.963 91 D HN 0.166 nan 8.370 nan 0.000 0.450 92 T N 0.675 115.293 114.554 0.107 0.000 2.595 92 T HA -0.043 4.310 4.350 0.006 0.000 0.264 92 T C 1.180 175.911 174.700 0.052 0.000 1.058 92 T CA 1.496 63.642 62.100 0.077 0.000 1.166 92 T CB -0.893 68.012 68.868 0.061 0.000 0.863 92 T HN 0.425 nan 8.240 nan 0.000 0.415 99 N N 0.714 119.328 118.700 -0.143 0.000 2.373 99 N HA 0.106 4.849 4.740 0.006 0.000 0.181 99 N C 1.599 177.068 175.510 -0.068 0.000 1.082 99 N CA 0.477 53.473 53.050 -0.090 0.000 0.885 99 N CB -0.024 38.418 38.487 -0.075 0.000 0.977 99 N HN 0.457 nan 8.380 nan 0.000 0.462 100 R N 0.327 120.784 120.500 -0.071 0.000 2.235 100 R HA 0.091 4.434 4.340 0.006 0.000 0.213 100 R C 0.803 177.073 176.300 -0.052 0.000 1.059 100 R CA 0.817 56.885 56.100 -0.054 0.000 0.997 100 R CB 0.160 30.429 30.300 -0.051 0.000 0.884 100 R HN 0.273 nan 8.270 nan 0.000 0.462 101 Q N -0.179 119.584 119.800 -0.061 0.000 2.247 101 Q HA 0.211 4.554 4.340 0.006 0.000 0.211 101 Q C 0.376 176.344 176.000 -0.053 0.000 0.861 101 Q CA 0.213 55.982 55.803 -0.057 0.000 0.949 101 Q CB 0.851 29.549 28.738 -0.067 0.000 1.115 101 Q HN 0.284 nan 8.270 nan 0.000 0.507 102 L N 1.756 122.948 121.223 -0.051 0.000 2.352 102 L HA 0.436 4.779 4.340 0.006 0.000 0.269 102 L C -2.133 174.718 176.870 -0.032 0.000 1.034 102 L CA -1.942 52.873 54.840 -0.041 0.000 0.806 102 L CB 1.062 43.097 42.059 -0.041 0.000 1.244 102 L HN -0.135 nan 8.230 nan 0.000 0.447 103 P HA 0.141 nan 4.420 nan 0.000 0.276 103 P C -0.427 176.863 177.300 -0.017 0.000 1.252 103 P CA -0.461 62.627 63.100 -0.020 0.000 0.802 103 P CB 0.569 32.260 31.700 -0.016 0.000 1.035 104 D N 0.540 120.931 120.400 -0.015 0.000 2.182 104 D HA -0.084 4.559 4.640 0.006 0.000 0.201 104 D C 1.669 177.964 176.300 -0.009 0.000 0.986 104 D CA 1.525 55.517 54.000 -0.013 0.000 0.847 104 D CB -0.609 40.184 40.800 -0.012 0.000 0.942 104 D HN 0.542 nan 8.370 nan 0.000 0.467 105 G N -0.484 108.312 108.800 -0.007 0.000 3.523 105 G HA2 0.138 4.101 3.960 0.006 0.000 0.270 105 G HA3 0.138 4.101 3.960 0.006 0.000 0.270 105 G C 0.098 174.999 174.900 0.001 0.000 1.134 105 G CA -0.234 44.864 45.100 -0.003 0.000 0.825 105 G HN 0.103 nan 8.290 nan 0.000 0.534 106 Q N 0.210 120.009 119.800 -0.001 0.000 2.315 106 Q HA 0.510 4.854 4.340 0.006 0.000 0.273 106 Q C -1.063 174.939 176.000 0.003 0.000 1.053 106 Q CA -0.621 55.184 55.803 0.004 0.000 0.817 106 Q CB 2.543 31.281 28.738 0.001 0.000 1.326 106 Q HN 0.263 nan 8.270 nan 0.000 0.423 107 S N -0.014 115.696 115.700 0.017 0.000 2.568 107 S HA 0.890 5.363 4.470 0.006 0.000 0.293 107 S C -0.838 173.790 174.600 0.046 0.000 1.089 107 S CA -0.972 57.239 58.200 0.019 0.000 0.945 107 S CB 1.914 65.127 63.200 0.022 0.000 1.077 107 S HN 0.643 nan 8.310 nan 0.000 0.485 108 A N 1.360 124.204 122.820 0.041 0.000 2.290 108 A HA 0.708 5.031 4.320 0.006 0.000 0.310 108 A C 0.001 177.720 177.584 0.225 0.000 1.202 108 A CA -0.780 51.323 52.037 0.111 0.000 0.837 108 A CB 0.193 19.175 19.000 -0.029 0.000 1.139 108 A HN 1.691 nan 8.150 nan 0.000 0.509 109 V N 1.076 121.176 119.914 0.309 0.000 2.448 109 V HA 0.592 4.715 4.120 0.006 0.000 0.295 109 V C 0.221 176.484 176.094 0.281 0.000 1.025 109 V CA -0.581 61.881 62.300 0.271 0.000 0.859 109 V CB 0.630 32.541 31.823 0.145 0.000 0.988 109 V HN 0.776 nan 8.190 nan 0.000 0.431 110 T N 3.855 118.512 114.554 0.173 0.000 2.946 110 T HA 0.125 4.479 4.350 0.006 0.000 0.312 110 T C 1.056 175.622 174.700 -0.223 0.000 1.066 110 T CA 1.111 63.013 62.100 -0.331 0.000 1.138 110 T CB 1.154 69.867 68.868 -0.259 0.000 1.014 110 T HN 1.105 nan 8.240 nan 0.000 0.544 111 S N 1.438 116.954 115.700 -0.307 0.000 2.931 111 S HA 0.238 4.711 4.470 0.006 0.000 0.251 111 S C -0.041 174.431 174.600 -0.214 0.000 1.078 111 S CA -0.064 57.995 58.200 -0.234 0.000 0.835 111 S CB 0.343 63.413 63.200 -0.216 0.000 0.798 111 S HN 0.622 nan 8.310 nan 0.000 0.495 112 E N 0.165 120.227 120.200 -0.229 0.000 2.317 112 E HA 0.662 5.015 4.350 0.006 0.000 0.270 112 E C -1.732 174.748 176.600 -0.201 0.000 0.885 112 E CA -0.298 56.001 56.400 -0.169 0.000 0.760 112 E CB 2.109 31.748 29.700 -0.102 0.000 1.227 112 E HN 0.290 nan 8.360 nan 0.000 0.434 113 L N 2.818 123.959 121.223 -0.138 0.000 2.518 113 L HA 0.388 4.732 4.340 0.006 0.000 0.262 113 L C -0.990 175.825 176.870 -0.091 0.000 0.982 113 L CA -0.322 54.447 54.840 -0.117 0.000 0.873 113 L CB 1.139 43.138 42.059 -0.100 0.000 1.198 113 L HN 0.480 nan 8.230 nan 0.000 0.427 114 N N 4.326 122.973 118.700 -0.089 0.000 2.426 114 N HA 0.589 5.332 4.740 0.006 0.000 0.275 114 N C -1.343 174.076 175.510 -0.152 0.000 1.019 114 N CA -0.458 52.521 53.050 -0.119 0.000 0.941 114 N CB 1.166 39.600 38.487 -0.088 0.000 1.123 114 N HN 0.363 nan 8.380 nan 0.000 0.486 115 I N 3.223 123.648 120.570 -0.241 0.000 2.548 115 I HA 0.190 4.363 4.170 0.006 0.000 0.287 115 I C -0.743 175.095 176.117 -0.465 0.000 1.103 115 I CA -0.519 60.585 61.300 -0.328 0.000 1.049 115 I CB 1.717 39.494 38.000 -0.372 0.000 1.232 115 I HN 0.528 nan 8.210 nan 0.000 0.429 116 H N 6.003 124.884 119.070 -0.315 0.000 2.519 116 H HA 0.358 4.917 4.556 0.005 0.000 0.316 116 H C -1.222 173.909 175.328 -0.327 0.000 1.065 116 H CA -0.369 55.549 56.048 -0.218 0.000 1.264 116 H CB 1.075 30.770 29.762 -0.111 0.000 1.413 116 H HN 0.394 nan 8.280 nan 0.000 0.465 117 Y N 2.202 122.554 120.300 0.086 0.000 2.350 117 Y HA 0.054 4.608 4.550 0.005 0.000 0.340 117 Y C 1.221 177.146 175.900 0.041 0.000 1.006 117 Y CA -0.289 57.834 58.100 0.039 0.000 1.166 117 Y CB 1.138 39.605 38.460 0.011 0.000 1.168 117 Y HN 0.370 nan 8.280 nan 0.000 0.502 118 V N 2.680 122.669 119.914 0.125 0.000 2.788 118 V HA 0.122 4.246 4.120 0.006 0.000 0.241 118 V C 0.197 176.330 176.094 0.065 0.000 1.083 118 V CA 0.836 63.178 62.300 0.071 0.000 1.103 118 V CB 0.208 32.041 31.823 0.016 0.000 0.800 118 V HN 0.592 nan 8.190 nan 0.000 0.476 119 K N -0.190 120.251 120.400 0.069 0.000 2.502 119 K HA 0.479 4.803 4.320 0.006 0.000 0.257 119 K C -2.861 173.775 176.600 0.060 0.000 0.938 119 K CA -1.775 54.544 56.287 0.052 0.000 0.819 119 K CB 2.213 34.736 32.500 0.038 0.000 1.333 119 K HN -0.066 nan 8.250 nan 0.000 0.434 120 P HA -0.050 nan 4.420 nan 0.000 0.266 120 P C -0.119 177.203 177.300 0.038 0.000 1.193 120 P CA 0.073 63.189 63.100 0.027 0.000 0.770 120 P CB 0.496 32.199 31.700 0.005 0.000 0.836 124 T N -0.233 114.206 114.554 -0.191 0.000 2.896 124 T HA 0.262 4.616 4.350 0.006 0.000 0.263 124 T C 0.289 174.988 174.700 -0.002 0.000 1.050 124 T CA 2.323 64.349 62.100 -0.124 0.000 1.140 124 T CB -0.398 68.373 68.868 -0.161 0.000 0.877 124 T HN 0.693 nan 8.240 nan 0.000 0.457 125 Y N -1.684 118.645 120.300 0.048 0.000 2.764 125 Y HA 0.711 5.264 4.550 0.004 0.000 0.331 125 Y C -1.823 174.118 175.900 0.069 0.000 1.280 125 Y CA -2.213 55.920 58.100 0.055 0.000 1.065 125 Y CB 0.751 39.243 38.460 0.054 0.000 1.319 125 Y HN -0.199 nan 8.280 nan 0.000 0.453 126 L N 2.060 123.527 121.223 0.406 0.000 2.386 126 L HA 0.651 4.994 4.340 0.006 0.000 0.271 126 L C -0.716 176.327 176.870 0.288 0.000 0.993 126 L CA -0.897 54.119 54.840 0.293 0.000 0.819 126 L CB 2.410 44.575 42.059 0.178 0.000 1.294 126 L HN 0.780 nan 8.230 nan 0.000 0.414 127 R N 2.608 123.289 120.500 0.302 0.000 2.439 127 R HA 0.761 5.104 4.340 0.006 0.000 0.310 127 R C -1.223 175.247 176.300 0.284 0.000 0.955 127 R CA -0.422 55.834 56.100 0.259 0.000 0.853 127 R CB 1.808 32.274 30.300 0.276 0.000 1.171 127 R HN 0.693 nan 8.270 nan 0.000 0.449 128 A N 4.693 127.622 122.820 0.181 0.000 2.285 128 A HA 0.441 4.764 4.320 0.006 0.000 0.310 128 A C -0.589 177.081 177.584 0.143 0.000 1.266 128 A CA -0.680 51.443 52.037 0.142 0.000 0.832 128 A CB 1.093 20.142 19.000 0.082 0.000 1.163 128 A HN 0.550 nan 8.150 nan 0.000 0.499 129 V N 0.575 120.605 119.914 0.193 0.000 2.435 129 V HA 0.931 5.055 4.120 0.006 0.000 0.290 129 V C 0.052 176.210 176.094 0.106 0.000 1.030 129 V CA -0.256 62.133 62.300 0.148 0.000 0.881 129 V CB 0.911 32.845 31.823 0.184 0.000 0.983 129 V HN 1.518 nan 8.190 nan 0.000 0.445 130 A N 4.234 127.095 122.820 0.068 0.000 2.386 130 A HA 0.985 5.309 4.320 0.006 0.000 0.311 130 A C -0.090 177.516 177.584 0.036 0.000 1.068 130 A CA -0.107 51.962 52.037 0.053 0.000 0.743 130 A CB 1.933 20.958 19.000 0.043 0.000 1.258 130 A HN 1.986 nan 8.150 nan 0.000 0.429 131 S N 1.552 117.275 115.700 0.039 0.000 2.548 131 S HA 0.656 5.129 4.470 0.006 0.000 0.276 131 S C -0.564 174.054 174.600 0.030 0.000 1.129 131 S CA -0.598 57.618 58.200 0.026 0.000 0.931 131 S CB 0.689 63.908 63.200 0.031 0.000 1.068 131 S HN 0.635 nan 8.310 nan 0.000 0.480 132 I N 3.132 123.710 120.570 0.013 0.000 2.618 132 I HA 0.031 4.204 4.170 0.006 0.000 0.284 132 I C 0.902 177.043 176.117 0.040 0.000 1.146 132 I CA -0.277 61.035 61.300 0.020 0.000 1.425 132 I CB 0.818 38.809 38.000 -0.014 0.000 1.383 132 I HN 0.590 nan 8.210 nan 0.000 0.562 133 V N 4.731 124.688 119.914 0.073 0.000 2.992 133 V HA 0.002 4.126 4.120 0.006 0.000 0.250 133 V C 0.135 176.317 176.094 0.146 0.000 1.090 133 V CA 0.767 63.123 62.300 0.093 0.000 1.101 133 V CB -0.575 31.308 31.823 0.100 0.000 0.743 133 V HN 0.867 nan 8.190 nan 0.000 0.468 134 H N -0.447 118.637 119.070 0.023 0.000 3.151 134 H HA 0.424 4.984 4.556 0.006 0.000 0.333 134 H C -1.000 174.331 175.328 0.006 0.000 1.093 134 H CA -0.389 55.666 56.048 0.011 0.000 1.342 134 H CB 1.151 30.920 29.762 0.012 0.000 1.983 134 H HN 0.143 nan 8.280 nan 0.000 0.503 135 Q N 3.988 123.403 119.800 -0.641 0.000 2.341 135 Q HA 0.584 4.928 4.340 0.006 0.000 0.268 135 Q C -0.850 174.887 176.000 -0.438 0.000 1.013 135 Q CA -0.747 54.828 55.803 -0.380 0.000 0.798 135 Q CB 1.447 30.050 28.738 -0.225 0.000 1.253 135 Q HN 0.838 nan 8.270 nan 0.000 0.457 136 G N 2.075 110.768 108.800 -0.178 0.000 2.600 136 G HA2 0.222 4.186 3.960 0.006 0.000 0.303 136 G HA3 0.222 4.186 3.960 0.006 0.000 0.303 136 G C -0.084 174.766 174.900 -0.082 0.000 1.253 136 G CA -0.544 44.514 45.100 -0.070 0.000 0.974 136 G HN 0.583 nan 8.290 nan 0.000 0.483 137 K N -0.625 119.736 120.400 -0.065 0.000 2.152 137 K HA -0.066 4.257 4.320 0.006 0.000 0.206 137 K C 2.376 178.920 176.600 -0.094 0.000 1.048 137 K CA 1.762 58.010 56.287 -0.066 0.000 0.933 137 K CB 0.058 32.531 32.500 -0.044 0.000 0.721 137 K HN 0.586 nan 8.250 nan 0.000 0.447 138 Q N -1.752 117.954 119.800 -0.158 0.000 2.431 138 Q HA 0.173 4.516 4.340 0.006 0.000 0.244 138 Q C 0.194 175.879 176.000 -0.524 0.000 0.880 138 Q CA -0.022 55.613 55.803 -0.279 0.000 0.954 138 Q CB 0.917 29.477 28.738 -0.296 0.000 1.105 138 Q HN -0.039 nan 8.270 nan 0.000 0.558 139 R N 0.755 120.989 120.500 -0.443 0.000 2.686 139 R HA 0.447 4.790 4.340 0.006 0.000 0.286 139 R C -1.527 174.732 176.300 -0.069 0.000 0.969 139 R CA -0.491 55.367 56.100 -0.402 0.000 0.898 139 R CB 1.197 31.198 30.300 -0.498 0.000 1.183 139 R HN -0.047 nan 8.270 nan 0.000 0.456 140 I N 4.082 124.682 120.570 0.050 0.000 2.509 140 I HA 0.374 4.547 4.170 0.006 0.000 0.293 140 I C -0.421 175.818 176.117 0.203 0.000 1.020 140 I CA -1.003 60.360 61.300 0.104 0.000 1.088 140 I CB 1.731 39.773 38.000 0.070 0.000 1.267 140 I HN 0.333 nan 8.210 nan 0.000 0.430 141 V N 6.316 126.345 119.914 0.191 0.000 2.435 141 V HA 0.654 4.777 4.120 0.006 0.000 0.290 141 V C 0.006 176.206 176.094 0.176 0.000 1.030 141 V CA -0.557 61.861 62.300 0.196 0.000 0.881 141 V CB 2.383 34.304 31.823 0.163 0.000 0.983 141 V HN 0.523 nan 8.190 nan 0.000 0.445 142 V N 4.160 124.200 119.914 0.210 0.000 3.007 142 V HA 0.756 4.879 4.120 0.006 0.000 0.311 142 V C -0.801 175.382 176.094 0.148 0.000 1.120 142 V CA -0.728 61.675 62.300 0.171 0.000 0.980 142 V CB 2.367 34.306 31.823 0.194 0.000 1.033 142 V HN 1.059 nan 8.190 nan 0.000 0.429 143 E N 1.353 121.616 120.200 0.104 0.000 2.416 143 E HA 0.938 5.291 4.350 0.006 0.000 0.273 143 E C -0.391 176.249 176.600 0.068 0.000 0.935 143 E CA -0.577 55.871 56.400 0.080 0.000 0.784 143 E CB 2.144 31.882 29.700 0.063 0.000 1.301 143 E HN 1.094 nan 8.360 nan 0.000 0.454 144 G N 0.134 108.963 108.800 0.048 0.000 2.466 144 G HA2 0.510 4.473 3.960 0.006 0.000 0.291 144 G HA3 0.510 4.473 3.960 0.006 0.000 0.291 144 G C -1.481 173.413 174.900 -0.010 0.000 1.460 144 G CA -0.997 44.128 45.100 0.042 0.000 0.791 144 G HN 0.457 nan 8.290 nan 0.000 0.505 145 K N -1.117 119.258 120.400 -0.043 0.000 2.349 145 K HA 0.838 5.162 4.320 0.006 0.000 0.243 145 K C -1.065 175.352 176.600 -0.304 0.000 1.058 145 K CA -0.945 55.199 56.287 -0.240 0.000 0.871 145 K CB 2.709 34.944 32.500 -0.442 0.000 1.337 145 K HN 0.327 nan 8.250 nan 0.000 0.469 146 V N 1.172 120.792 119.914 -0.490 0.000 2.876 146 V HA 0.503 4.627 4.120 0.006 0.000 0.312 146 V C -1.531 174.287 176.094 -0.459 0.000 1.085 146 V CA -0.867 61.268 62.300 -0.275 0.000 0.945 146 V CB 1.300 33.069 31.823 -0.090 0.000 1.017 146 V HN 0.626 nan 8.190 nan 0.000 0.428 147 Y N 0.206 120.556 120.300 0.083 0.000 2.609 147 Y HA 0.691 5.245 4.550 0.005 0.000 0.342 147 Y C 0.543 176.505 175.900 0.103 0.000 1.058 147 Y CA -1.013 57.137 58.100 0.083 0.000 1.055 147 Y CB 2.000 40.509 38.460 0.082 0.000 1.292 147 Y HN 0.704 nan 8.280 nan 0.000 0.476 148 T N -2.841 111.852 114.554 0.231 0.000 2.927 148 T HA 0.150 4.504 4.350 0.006 0.000 0.281 148 T C 0.774 175.489 174.700 0.026 0.000 0.998 148 T CA -0.365 61.786 62.100 0.086 0.000 1.019 148 T CB 1.098 69.981 68.868 0.025 0.000 1.061 148 T HN 0.778 nan 8.240 nan 0.000 0.518 149 D N 1.014 121.241 120.400 -0.289 0.000 2.116 149 D HA -0.264 4.379 4.640 0.006 0.000 0.193 149 D C 1.104 177.349 176.300 -0.092 0.000 0.998 149 D CA 1.334 55.087 54.000 -0.412 0.000 0.836 149 D CB -0.327 39.913 40.800 -0.933 0.000 0.951 149 D HN 0.732 nan 8.370 nan 0.000 0.449 150 Q N 0.443 120.195 119.800 -0.080 0.000 2.283 150 Q HA 0.276 4.619 4.340 0.006 0.000 0.223 150 Q C 0.973 176.981 176.000 0.013 0.000 0.918 150 Q CA 0.307 56.095 55.803 -0.024 0.000 0.952 150 Q CB -0.209 28.513 28.738 -0.026 0.000 1.030 150 Q HN 0.556 nan 8.270 nan 0.000 0.452 151 G N 0.909 109.730 108.800 0.034 0.000 2.180 151 G HA2 -0.328 3.635 3.960 0.006 0.000 0.263 151 G HA3 -0.328 3.635 3.960 0.006 0.000 0.263 151 G C -0.218 174.745 174.900 0.105 0.000 0.989 151 G CA 0.241 45.366 45.100 0.041 0.000 0.692 151 G HN 0.483 nan 8.290 nan 0.000 0.526 152 E N 0.542 120.815 120.200 0.121 0.000 2.331 152 E HA 0.423 4.776 4.350 0.006 0.000 0.272 152 E C 0.003 176.737 176.600 0.223 0.000 1.036 152 E CA -0.110 56.372 56.400 0.137 0.000 0.864 152 E CB 0.720 30.464 29.700 0.075 0.000 1.035 152 E HN 0.103 nan 8.360 nan 0.000 0.408 153 T N 2.526 117.190 114.554 0.183 0.000 2.729 153 T HA 0.093 4.447 4.350 0.006 0.000 0.296 153 T C 1.009 175.694 174.700 -0.026 0.000 0.928 153 T CA -0.418 61.715 62.100 0.054 0.000 1.045 153 T CB 0.916 69.799 68.868 0.024 0.000 0.902 153 T HN 0.205 nan 8.240 nan 0.000 0.500 154 V N 2.772 122.640 119.914 -0.077 0.000 2.284 154 V HA 0.282 4.406 4.120 0.006 0.000 0.236 154 V C 1.315 177.386 176.094 -0.038 0.000 1.044 154 V CA 1.266 63.555 62.300 -0.020 0.000 1.019 154 V CB -0.402 31.431 31.823 0.018 0.000 0.657 154 V HN 0.934 nan 8.190 nan 0.000 0.465 158 T N -2.533 112.030 114.554 0.015 0.000 2.916 158 T HA 0.892 5.245 4.350 0.006 0.000 0.292 158 T C 0.067 174.779 174.700 0.020 0.000 1.055 158 T CA -0.159 61.964 62.100 0.038 0.000 1.009 158 T CB 2.154 71.047 68.868 0.041 0.000 1.118 158 T HN 1.964 nan 8.240 nan 0.000 0.497 159 G N -0.322 108.512 108.800 0.058 0.000 2.690 159 G HA2 0.586 4.549 3.960 0.006 0.000 0.293 159 G HA3 0.586 4.549 3.960 0.006 0.000 0.293 159 G C -1.349 173.559 174.900 0.013 0.000 1.399 159 G CA -0.715 44.367 45.100 -0.030 0.000 0.890 159 G HN 1.001 nan 8.290 nan 0.000 0.485 160 S N -0.204 115.404 115.700 -0.154 0.000 2.532 160 S HA 0.837 5.311 4.470 0.006 0.000 0.299 160 S C -1.453 173.084 174.600 -0.106 0.000 1.105 160 S CA -0.693 57.525 58.200 0.030 0.000 1.018 160 S CB 0.762 64.018 63.200 0.095 0.000 1.021 160 S HN 0.395 nan 8.310 nan 0.000 0.483 161 F N 3.361 123.422 119.950 0.186 0.000 2.529 161 F HA 0.552 5.082 4.527 0.005 0.000 0.320 161 F C -0.376 175.587 175.800 0.272 0.000 1.118 161 F CA -0.824 57.299 58.000 0.205 0.000 0.915 161 F CB 1.553 40.615 39.000 0.104 0.000 1.161 161 F HN 0.526 nan 8.300 nan 0.000 0.445 162 F N 2.165 122.219 119.950 0.173 0.000 2.422 162 F HA 0.603 5.133 4.527 0.005 0.000 0.333 162 F C 0.086 175.948 175.800 0.103 0.000 1.095 162 F CA -1.097 56.967 58.000 0.106 0.000 1.038 162 F CB 1.470 40.505 39.000 0.058 0.000 1.156 162 F HN 0.043 nan 8.300 nan 0.000 0.483 163 V N 4.279 124.280 119.914 0.145 0.000 2.904 163 V HA 0.424 4.547 4.120 0.006 0.000 0.305 163 V C 0.109 176.270 176.094 0.111 0.000 1.067 163 V CA -0.457 61.901 62.300 0.096 0.000 1.044 163 V CB 1.562 33.399 31.823 0.022 0.000 1.050 163 V HN 0.612 nan 8.190 nan 0.000 0.475 164 L N 0.000 121.271 121.223 0.080 0.000 2.949 164 L HA 0.000 4.343 4.340 0.006 0.000 0.249 164 L CA 0.000 54.881 54.840 0.068 0.000 0.813 164 L CB 0.000 42.105 42.059 0.077 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502