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 3lr5_1_B DATA FIRST_RESID 7 DATA SEQUENCE AHHHHHHXXX XXXXXXXXXX XXXXXXXXXR EPRAQRVALQ LVAIVKLTRT DATA SEQUENCE ALLYSDPDLR RALLQDLESN EGVRVYPREK TDKFKLQPDE SVNRLIEHDI DATA SEQUENCE RSRLGDDTVI AQSVNDIPGV WISFKIDDDD YWVALDRDQL DTVTG 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.359 177.584 -0.376 0.000 1.274 7 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 7 A CB 0.000 18.830 19.000 -0.283 0.000 0.831 8 H N -0.102 118.920 119.070 -0.080 0.000 2.567 8 H HA 0.566 5.122 4.556 0.000 0.000 0.345 8 H C -0.334 174.883 175.328 -0.185 0.000 1.169 8 H CA -0.177 55.820 56.048 -0.084 0.000 1.227 8 H CB 0.881 30.569 29.762 -0.124 0.000 1.607 8 H HN 0.475 nan 8.280 nan 0.000 0.534 9 H N 0.117 119.196 119.070 0.016 0.000 2.534 9 H HA 0.282 4.838 4.556 0.000 0.000 0.364 9 H C 0.293 175.520 175.328 -0.169 0.000 1.328 9 H CA 0.079 56.147 56.048 0.033 0.000 1.415 9 H CB 0.773 30.570 29.762 0.057 0.000 1.573 9 H HN 0.472 nan 8.280 nan 0.000 0.601 10 H N -0.626 118.513 119.070 0.116 0.000 2.865 10 H HA 0.193 4.749 4.556 0.000 0.000 0.372 10 H C -0.245 175.088 175.328 0.009 0.000 1.173 10 H CA -0.875 55.185 56.048 0.020 0.000 1.147 10 H CB 1.287 31.092 29.762 0.071 0.000 1.805 10 H HN 0.595 nan 8.280 nan 0.000 0.553 11 H N 1.538 120.713 119.070 0.175 0.000 2.972 11 H HA 0.001 4.557 4.556 0.000 0.000 0.343 11 H C 0.195 175.576 175.328 0.088 0.000 1.054 11 H CA 0.756 56.821 56.048 0.028 0.000 1.412 11 H CB 0.461 30.191 29.762 -0.055 0.000 1.385 11 H HN 0.687 nan 8.280 nan 0.000 0.600 12 H N -0.410 118.717 119.070 0.095 0.000 2.834 12 H HA 0.527 5.083 4.556 0.000 0.000 0.369 12 H C -0.868 174.403 175.328 -0.095 0.000 1.174 12 H CA -0.902 55.186 56.048 0.065 0.000 1.165 12 H CB 1.053 30.874 29.762 0.098 0.000 1.820 12 H HN 0.570 nan 8.280 nan 0.000 0.558 37 E N 1.224 121.421 120.200 -0.005 0.000 2.072 37 E HA -0.021 4.329 4.350 0.000 0.000 0.191 37 E C -0.906 175.694 176.600 0.000 0.000 0.985 37 E CA 1.364 57.760 56.400 -0.007 0.000 0.801 37 E CB -0.137 29.553 29.700 -0.017 0.000 0.750 37 E HN 0.508 nan 8.360 nan 0.000 0.452 38 P HA -0.188 nan 4.420 nan 0.000 0.217 38 P C 1.118 178.422 177.300 0.007 0.000 1.150 38 P CA 1.120 64.223 63.100 0.004 0.000 0.832 38 P CB 0.003 31.705 31.700 0.002 0.000 0.787 39 R N 0.166 120.670 120.500 0.007 0.000 2.091 39 R HA -0.127 4.213 4.340 0.000 0.000 0.238 39 R C 2.016 178.324 176.300 0.013 0.000 1.136 39 R CA 1.840 57.945 56.100 0.009 0.000 0.959 39 R CB -0.866 29.439 30.300 0.009 0.000 0.856 39 R HN 0.076 nan 8.270 nan 0.000 0.437 40 A N 0.662 123.491 122.820 0.015 0.000 1.969 40 A HA -0.125 4.195 4.320 0.000 0.000 0.218 40 A C 2.036 179.635 177.584 0.026 0.000 1.169 40 A CA 0.890 52.940 52.037 0.022 0.000 0.635 40 A CB -0.284 18.730 19.000 0.023 0.000 0.810 40 A HN 0.380 nan 8.150 nan 0.000 0.445 41 Q N -0.064 119.749 119.800 0.022 0.000 2.096 41 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 41 Q C 2.221 178.233 176.000 0.020 0.000 0.982 41 Q CA 1.585 57.403 55.803 0.024 0.000 0.850 41 Q CB -0.308 28.441 28.738 0.019 0.000 0.901 41 Q HN 0.710 nan 8.270 nan 0.000 0.422 42 R N -0.311 120.197 120.500 0.015 0.000 2.092 42 R HA -0.057 4.283 4.340 0.000 0.000 0.231 42 R C 2.426 178.733 176.300 0.013 0.000 1.119 42 R CA 1.091 57.198 56.100 0.011 0.000 0.970 42 R CB -0.266 30.039 30.300 0.008 0.000 0.864 42 R HN 0.059 nan 8.270 nan 0.000 0.440 43 V N 1.150 121.073 119.914 0.016 0.000 2.307 43 V HA -0.229 3.891 4.120 0.000 0.000 0.245 43 V C 2.498 178.605 176.094 0.022 0.000 1.045 43 V CA 1.993 64.304 62.300 0.018 0.000 1.024 43 V CB -0.764 31.072 31.823 0.023 0.000 0.651 43 V HN 0.384 nan 8.190 nan 0.000 0.449 44 A N -0.266 122.571 122.820 0.029 0.000 1.883 44 A HA -0.185 4.135 4.320 0.000 0.000 0.217 44 A C 2.253 179.851 177.584 0.023 0.000 1.186 44 A CA 1.892 53.948 52.037 0.033 0.000 0.624 44 A CB -0.644 18.383 19.000 0.044 0.000 0.822 44 A HN 0.479 nan 8.150 nan 0.000 0.444 45 L N -1.132 120.102 121.223 0.018 0.000 2.079 45 L HA -0.273 4.067 4.340 0.000 0.000 0.210 45 L C 2.933 179.805 176.870 0.003 0.000 1.081 45 L CA 2.015 56.861 54.840 0.010 0.000 0.752 45 L CB -0.438 41.626 42.059 0.009 0.000 0.896 45 L HN 0.593 nan 8.230 nan 0.000 0.433 46 Q N -0.191 119.612 119.800 0.004 0.000 2.123 46 Q HA -0.150 4.191 4.340 0.000 0.000 0.199 46 Q C 2.345 178.342 176.000 -0.004 0.000 0.966 46 Q CA 1.038 56.840 55.803 -0.002 0.000 0.845 46 Q CB 0.128 28.865 28.738 -0.000 0.000 0.907 46 Q HN 0.496 nan 8.270 nan 0.000 0.439 47 L N -0.636 120.590 121.223 0.005 0.000 2.109 47 L HA -0.127 4.214 4.340 0.000 0.000 0.207 47 L C 2.263 179.134 176.870 0.002 0.000 1.086 47 L CA 0.488 55.332 54.840 0.007 0.000 0.760 47 L CB -0.260 41.813 42.059 0.025 0.000 0.910 47 L HN 0.102 nan 8.230 nan 0.000 0.437 48 V N 0.239 120.155 119.914 0.004 0.000 2.343 48 V HA -0.285 3.835 4.120 0.000 0.000 0.247 48 V C 2.791 178.869 176.094 -0.027 0.000 1.051 48 V CA 1.759 64.057 62.300 -0.005 0.000 1.036 48 V CB -0.919 30.907 31.823 0.004 0.000 0.654 48 V HN 0.472 nan 8.190 nan 0.000 0.451 49 A N -0.026 122.780 122.820 -0.024 0.000 1.908 49 A HA -0.204 4.116 4.320 0.000 0.000 0.218 49 A C 2.188 179.739 177.584 -0.054 0.000 1.181 49 A CA 2.055 54.071 52.037 -0.035 0.000 0.627 49 A CB -0.553 18.432 19.000 -0.025 0.000 0.818 49 A HN 0.521 nan 8.150 nan 0.000 0.445 50 I N -0.521 120.018 120.570 -0.051 0.000 2.252 50 I HA -0.195 3.975 4.170 0.000 0.000 0.245 50 I C 2.324 178.372 176.117 -0.114 0.000 1.102 50 I CA 0.979 62.239 61.300 -0.067 0.000 1.385 50 I CB -0.275 37.697 38.000 -0.047 0.000 1.064 50 I HN 0.160 nan 8.210 nan 0.000 0.414 51 V N 0.959 120.803 119.914 -0.116 0.000 2.295 51 V HA -0.304 3.816 4.120 0.000 0.000 0.246 51 V C 2.390 178.294 176.094 -0.316 0.000 1.049 51 V CA 1.902 64.070 62.300 -0.220 0.000 1.024 51 V CB -0.724 31.030 31.823 -0.114 0.000 0.648 51 V HN 0.387 nan 8.190 nan 0.000 0.447 52 K N -0.439 119.849 120.400 -0.186 0.000 2.097 52 K HA -0.149 4.171 4.320 0.000 0.000 0.205 52 K C 2.087 178.595 176.600 -0.153 0.000 1.050 52 K CA 1.243 57.435 56.287 -0.160 0.000 0.938 52 K CB -0.361 32.089 32.500 -0.083 0.000 0.718 52 K HN 0.283 nan 8.250 nan 0.000 0.442 53 L N 1.342 122.485 121.223 -0.132 0.000 1.989 53 L HA -0.194 4.146 4.340 0.000 0.000 0.211 53 L C 1.993 178.773 176.870 -0.149 0.000 1.071 53 L CA 2.002 56.776 54.840 -0.109 0.000 0.749 53 L CB -0.902 41.106 42.059 -0.085 0.000 0.890 53 L HN 0.100 nan 8.230 nan 0.000 0.431 54 T N 0.003 114.426 114.554 -0.218 0.000 2.652 54 T HA -0.252 4.098 4.350 0.000 0.000 0.267 54 T C 1.951 176.446 174.700 -0.340 0.000 1.039 54 T CA 1.782 63.723 62.100 -0.264 0.000 1.153 54 T CB -0.369 68.315 68.868 -0.305 0.000 0.863 54 T HN 0.383 nan 8.240 nan 0.000 0.428 55 R N 0.633 120.810 120.500 -0.538 0.000 2.094 55 R HA -0.158 4.182 4.340 0.000 0.000 0.239 55 R C 2.365 178.543 176.300 -0.203 0.000 1.137 55 R CA 2.151 57.966 56.100 -0.475 0.000 0.943 55 R CB -0.799 29.213 30.300 -0.481 0.000 0.850 55 R HN 0.338 nan 8.270 nan 0.000 0.433 56 T N 0.641 115.124 114.554 -0.118 0.000 2.777 56 T HA -0.032 4.318 4.350 0.000 0.000 0.266 56 T C 1.878 176.623 174.700 0.075 0.000 1.040 56 T CA 1.294 63.415 62.100 0.036 0.000 1.141 56 T CB -0.293 68.615 68.868 0.066 0.000 0.868 56 T HN 0.487 nan 8.240 nan 0.000 0.444 57 A N 1.223 124.041 122.820 -0.003 0.000 1.898 57 A HA 0.035 4.355 4.320 0.000 0.000 0.216 57 A C 2.233 179.809 177.584 -0.014 0.000 1.181 57 A CA 1.091 53.134 52.037 0.010 0.000 0.620 57 A CB -0.769 18.216 19.000 -0.025 0.000 0.819 57 A HN 0.374 nan 8.150 nan 0.000 0.442 58 L N -0.644 120.534 121.223 -0.076 0.000 1.994 58 L HA -0.112 4.228 4.340 0.000 0.000 0.208 58 L C 2.244 179.038 176.870 -0.126 0.000 1.071 58 L CA 2.030 56.813 54.840 -0.096 0.000 0.745 58 L CB -0.730 41.251 42.059 -0.130 0.000 0.892 58 L HN 0.346 nan 8.230 nan 0.000 0.431 59 L N -1.128 119.968 121.223 -0.211 0.000 2.081 59 L HA -0.251 4.089 4.340 0.000 0.000 0.212 59 L C 1.679 178.259 176.870 -0.484 0.000 1.080 59 L CA 1.976 56.574 54.840 -0.403 0.000 0.754 59 L CB -0.796 40.894 42.059 -0.616 0.000 0.893 59 L HN 0.419 nan 8.230 nan 0.000 0.433 60 Y N -1.098 119.188 120.300 -0.024 0.000 2.458 60 Y HA 0.310 4.860 4.550 0.000 0.000 0.256 60 Y C 1.442 177.332 175.900 -0.017 0.000 1.159 60 Y CA -0.163 57.926 58.100 -0.017 0.000 1.261 60 Y CB -0.650 37.798 38.460 -0.019 0.000 1.119 60 Y HN 0.170 nan 8.280 nan 0.000 0.524 61 S N 0.130 115.867 115.700 0.062 0.000 2.560 61 S HA -0.050 4.420 4.470 0.000 0.000 0.284 61 S C -0.006 174.612 174.600 0.031 0.000 1.327 61 S CA -0.870 57.352 58.200 0.038 0.000 1.055 61 S CB 0.844 64.046 63.200 0.004 0.000 0.868 61 S HN 0.287 nan 8.310 nan 0.000 0.506 62 D N 3.109 123.525 120.400 0.028 0.000 2.450 62 D HA 0.102 4.742 4.640 0.000 0.000 0.247 62 D C -1.111 175.196 176.300 0.011 0.000 1.162 62 D CA -1.756 52.256 54.000 0.020 0.000 0.879 62 D CB 1.183 41.992 40.800 0.016 0.000 1.163 62 D HN 0.328 nan 8.370 nan 0.000 0.472 63 P HA -0.108 nan 4.420 nan 0.000 0.220 63 P C 0.471 177.774 177.300 0.005 0.000 1.148 63 P CA 0.834 63.938 63.100 0.006 0.000 0.803 63 P CB 0.418 32.122 31.700 0.007 0.000 0.782 64 D N -0.683 119.720 120.400 0.005 0.000 2.355 64 D HA 0.054 4.694 4.640 0.000 0.000 0.218 64 D C 1.639 177.940 176.300 0.002 0.000 1.004 64 D CA 0.583 54.585 54.000 0.004 0.000 0.880 64 D CB 0.130 40.932 40.800 0.004 0.000 0.911 64 D HN 0.298 nan 8.370 nan 0.000 0.528 65 L N -0.239 120.985 121.223 0.002 0.000 2.693 65 L HA 0.234 4.574 4.340 0.000 0.000 0.235 65 L C 2.199 179.067 176.870 -0.004 0.000 1.127 65 L CA -0.135 54.705 54.840 -0.000 0.000 0.914 65 L CB 0.341 42.401 42.059 0.001 0.000 1.193 65 L HN -0.214 nan 8.230 nan 0.000 0.502 66 R N 0.102 120.600 120.500 -0.004 0.000 2.115 66 R HA -0.067 4.273 4.340 0.000 0.000 0.230 66 R C 2.378 178.671 176.300 -0.012 0.000 1.111 66 R CA 0.850 56.945 56.100 -0.009 0.000 0.976 66 R CB -0.015 30.280 30.300 -0.007 0.000 0.870 66 R HN 0.199 nan 8.270 nan 0.000 0.445 67 R N 0.361 120.856 120.500 -0.009 0.000 2.066 67 R HA -0.052 4.288 4.340 0.000 0.000 0.232 67 R C 2.015 178.307 176.300 -0.012 0.000 1.131 67 R CA 1.589 57.683 56.100 -0.010 0.000 0.955 67 R CB -0.330 29.966 30.300 -0.006 0.000 0.851 67 R HN 0.199 nan 8.270 nan 0.000 0.432 68 A N 1.142 123.957 122.820 -0.010 0.000 1.933 68 A HA -0.175 4.145 4.320 0.000 0.000 0.218 68 A C 2.108 179.683 177.584 -0.014 0.000 1.175 68 A CA 1.180 53.211 52.037 -0.010 0.000 0.628 68 A CB -0.533 18.462 19.000 -0.008 0.000 0.814 68 A HN 0.326 nan 8.150 nan 0.000 0.444 69 L N -0.280 120.934 121.223 -0.016 0.000 2.046 69 L HA -0.102 4.238 4.340 0.000 0.000 0.208 69 L C 2.223 179.076 176.870 -0.027 0.000 1.077 69 L CA 1.734 56.561 54.840 -0.021 0.000 0.747 69 L CB -0.532 41.514 42.059 -0.021 0.000 0.896 69 L HN 0.386 nan 8.230 nan 0.000 0.432 70 L N -0.857 120.349 121.223 -0.028 0.000 2.056 70 L HA -0.219 4.122 4.340 0.000 0.000 0.207 70 L C 2.699 179.550 176.870 -0.031 0.000 1.078 70 L CA 1.686 56.506 54.840 -0.033 0.000 0.749 70 L CB -0.673 41.364 42.059 -0.036 0.000 0.901 70 L HN 0.441 nan 8.230 nan 0.000 0.433 71 Q N -0.053 119.733 119.800 -0.024 0.000 2.084 71 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 71 Q C 1.962 177.950 176.000 -0.020 0.000 0.978 71 Q CA 1.972 57.763 55.803 -0.020 0.000 0.844 71 Q CB -0.044 28.686 28.738 -0.015 0.000 0.898 71 Q HN 0.410 nan 8.270 nan 0.000 0.426 72 D N 0.051 120.439 120.400 -0.021 0.000 2.084 72 D HA -0.159 4.481 4.640 0.000 0.000 0.194 72 D C 1.961 178.246 176.300 -0.026 0.000 0.990 72 D CA 1.180 55.167 54.000 -0.021 0.000 0.826 72 D CB -0.134 40.654 40.800 -0.021 0.000 0.971 72 D HN 0.335 nan 8.370 nan 0.000 0.453 73 L N 0.349 121.553 121.223 -0.031 0.000 2.093 73 L HA -0.071 4.269 4.340 0.000 0.000 0.208 73 L C 2.628 179.477 176.870 -0.036 0.000 1.085 73 L CA 0.940 55.757 54.840 -0.037 0.000 0.755 73 L CB -0.374 41.657 42.059 -0.046 0.000 0.904 73 L HN 0.094 nan 8.230 nan 0.000 0.435 74 E N -0.214 119.967 120.200 -0.033 0.000 2.028 74 E HA -0.228 4.122 4.350 0.000 0.000 0.191 74 E C 2.373 178.958 176.600 -0.025 0.000 0.988 74 E CA 1.326 57.707 56.400 -0.031 0.000 0.799 74 E CB 0.043 29.726 29.700 -0.029 0.000 0.755 74 E HN 0.274 nan 8.360 nan 0.000 0.447 75 S N 0.136 115.823 115.700 -0.021 0.000 2.382 75 S HA -0.113 4.358 4.470 0.000 0.000 0.228 75 S C 1.642 176.232 174.600 -0.018 0.000 1.027 75 S CA 1.427 59.617 58.200 -0.017 0.000 0.991 75 S CB -0.210 62.982 63.200 -0.014 0.000 0.823 75 S HN 0.287 nan 8.310 nan 0.000 0.469 76 N N 0.258 118.946 118.700 -0.020 0.000 2.402 76 N HA 0.090 4.830 4.740 0.000 0.000 0.174 76 N C 1.042 176.539 175.510 -0.023 0.000 1.027 76 N CA 0.735 53.773 53.050 -0.020 0.000 0.891 76 N CB -0.002 38.472 38.487 -0.020 0.000 1.016 76 N HN 0.474 nan 8.380 nan 0.000 0.439 77 E N -0.356 119.827 120.200 -0.028 0.000 2.562 77 E HA 0.177 4.527 4.350 0.000 0.000 0.214 77 E C 0.552 177.130 176.600 -0.036 0.000 0.979 77 E CA -0.059 56.322 56.400 -0.032 0.000 1.002 77 E CB 0.592 30.270 29.700 -0.038 0.000 1.048 77 E HN 0.252 nan 8.360 nan 0.000 0.488 78 G N 1.893 110.672 108.800 -0.035 0.000 2.249 78 G HA2 -0.276 3.685 3.960 0.000 0.000 0.273 78 G HA3 -0.276 3.685 3.960 0.000 0.000 0.273 78 G C 0.257 175.124 174.900 -0.056 0.000 1.036 78 G CA 0.592 45.668 45.100 -0.041 0.000 0.824 78 G HN 0.162 nan 8.290 nan 0.000 0.504 79 V N 0.343 120.225 119.914 -0.052 0.000 2.481 79 V HA 0.689 4.809 4.120 0.000 0.000 0.286 79 V C 0.735 176.798 176.094 -0.051 0.000 1.042 79 V CA -0.503 61.763 62.300 -0.056 0.000 0.928 79 V CB 1.533 33.327 31.823 -0.047 0.000 0.986 79 V HN 0.468 nan 8.190 nan 0.000 0.462 80 R N 2.797 123.267 120.500 -0.049 0.000 2.807 80 R HA 0.796 5.136 4.340 0.000 0.000 0.276 80 R C -1.687 174.617 176.300 0.006 0.000 0.979 80 R CA -0.817 55.249 56.100 -0.057 0.000 0.928 80 R CB 2.487 32.758 30.300 -0.049 0.000 1.191 80 R HN 0.471 nan 8.270 nan 0.000 0.471 81 V N 2.379 122.257 119.914 -0.061 0.000 2.495 81 V HA 0.464 4.584 4.120 0.000 0.000 0.298 81 V C -1.128 174.934 176.094 -0.053 0.000 1.031 81 V CA -0.791 61.578 62.300 0.114 0.000 0.871 81 V CB 1.244 33.146 31.823 0.131 0.000 0.988 81 V HN 0.598 nan 8.190 nan 0.000 0.432 82 Y N 3.824 124.352 120.300 0.381 0.000 2.499 82 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 82 Y C -2.423 173.689 175.900 0.354 0.000 0.987 82 Y CA -2.663 55.672 58.100 0.391 0.000 1.044 82 Y CB 2.391 41.175 38.460 0.541 0.000 1.245 82 Y HN 0.439 nan 8.280 nan 0.000 0.461 83 P HA 0.132 nan 4.420 nan 0.000 0.271 83 P C -0.900 176.445 177.300 0.074 0.000 1.218 83 P CA -0.313 62.794 63.100 0.011 0.000 0.780 83 P CB 0.602 32.280 31.700 -0.036 0.000 0.901 84 R N 2.864 123.211 120.500 -0.255 0.000 2.338 84 R HA 0.265 4.605 4.340 0.000 0.000 0.317 84 R C -0.368 175.805 176.300 -0.212 0.000 0.968 84 R CA -0.423 55.486 56.100 -0.318 0.000 0.849 84 R CB 0.699 30.419 30.300 -0.966 0.000 1.128 84 R HN 0.431 nan 8.270 nan 0.000 0.448 85 E N 2.852 123.029 120.200 -0.038 0.000 2.249 85 E HA 0.195 4.545 4.350 0.000 0.000 0.263 85 E C 0.550 177.148 176.600 -0.003 0.000 0.950 85 E CA -0.342 56.038 56.400 -0.035 0.000 0.827 85 E CB 1.401 31.107 29.700 0.010 0.000 1.220 85 E HN 0.650 nan 8.360 nan 0.000 0.411 86 K N 0.155 120.547 120.400 -0.013 0.000 2.148 86 K HA -0.095 4.225 4.320 0.000 0.000 0.204 86 K C 1.744 178.375 176.600 0.051 0.000 1.050 86 K CA 2.176 58.472 56.287 0.014 0.000 0.942 86 K CB -1.261 31.237 32.500 -0.003 0.000 0.724 86 K HN 0.624 nan 8.250 nan 0.000 0.446 87 T N -0.947 113.631 114.554 0.040 0.000 3.160 87 T HA 0.023 4.373 4.350 0.000 0.000 0.257 87 T C 0.049 174.782 174.700 0.055 0.000 1.147 87 T CA -0.066 62.056 62.100 0.037 0.000 1.064 87 T CB -0.320 68.559 68.868 0.018 0.000 0.949 87 T HN 0.383 nan 8.240 nan 0.000 0.526 88 D N 2.929 123.397 120.400 0.113 0.000 2.425 88 D HA 0.400 5.040 4.640 0.000 0.000 0.247 88 D C 0.344 176.726 176.300 0.136 0.000 1.147 88 D CA 0.332 54.415 54.000 0.139 0.000 0.879 88 D CB 0.822 41.801 40.800 0.300 0.000 1.179 88 D HN 0.560 nan 8.370 nan 0.000 0.456 89 K N 1.938 122.339 120.400 0.002 0.000 2.143 89 K HA 0.605 4.926 4.320 0.000 0.000 0.272 89 K C -0.338 176.218 176.600 -0.073 0.000 1.001 89 K CA -0.567 55.669 56.287 -0.084 0.000 0.915 89 K CB 0.504 32.921 32.500 -0.138 0.000 1.047 89 K HN 0.510 nan 8.250 nan 0.000 0.458 90 F N -1.285 118.551 119.950 -0.189 0.000 2.631 90 F HA 0.681 5.208 4.527 0.000 0.000 0.308 90 F C -0.474 175.224 175.800 -0.169 0.000 1.097 90 F CA -1.400 56.436 58.000 -0.274 0.000 0.952 90 F CB 2.004 40.850 39.000 -0.258 0.000 1.307 90 F HN 0.482 nan 8.300 nan 0.000 0.450 91 K N 3.385 123.762 120.400 -0.038 0.000 2.292 91 K HA 0.631 4.951 4.320 0.000 0.000 0.257 91 K C -1.090 175.581 176.600 0.118 0.000 0.940 91 K CA -0.639 55.624 56.287 -0.041 0.000 0.811 91 K CB 1.405 33.867 32.500 -0.063 0.000 1.120 91 K HN 0.880 nan 8.250 nan 0.000 0.428 92 L N 3.097 124.399 121.223 0.132 0.000 2.482 92 L HA 0.021 4.361 4.340 0.000 0.000 0.273 92 L C 0.973 177.906 176.870 0.104 0.000 1.228 92 L CA -0.315 54.625 54.840 0.167 0.000 0.827 92 L CB 0.280 42.423 42.059 0.140 0.000 1.099 92 L HN 0.622 nan 8.230 nan 0.000 0.494 93 Q N 1.319 121.184 119.800 0.108 0.000 2.479 93 Q HA 0.126 4.466 4.340 0.000 0.000 0.267 93 Q C -2.058 173.980 176.000 0.062 0.000 1.071 93 Q CA -1.308 54.545 55.803 0.084 0.000 0.935 93 Q CB -0.085 28.705 28.738 0.086 0.000 1.295 93 Q HN 0.302 nan 8.270 nan 0.000 0.476 94 P HA -0.073 nan 4.420 nan 0.000 0.265 94 P C -0.563 176.761 177.300 0.040 0.000 1.193 94 P CA 0.212 63.335 63.100 0.038 0.000 0.765 94 P CB 0.330 32.049 31.700 0.032 0.000 0.823 95 D N 2.661 123.082 120.400 0.034 0.000 2.713 95 D HA 0.039 4.679 4.640 0.000 0.000 0.229 95 D C -0.305 176.011 176.300 0.025 0.000 1.136 95 D CA -0.138 53.881 54.000 0.033 0.000 1.010 95 D CB -0.186 40.632 40.800 0.030 0.000 1.084 95 D HN 0.258 nan 8.370 nan 0.000 0.495 96 E N 0.157 120.374 120.200 0.027 0.000 2.232 96 E HA 0.285 4.635 4.350 0.000 0.000 0.265 96 E C 0.888 177.502 176.600 0.022 0.000 1.001 96 E CA -0.845 55.568 56.400 0.022 0.000 0.870 96 E CB 1.368 31.082 29.700 0.022 0.000 1.175 96 E HN 0.068 nan 8.360 nan 0.000 0.407 97 S N 0.380 116.090 115.700 0.017 0.000 2.359 97 S HA -0.194 4.276 4.470 0.000 0.000 0.223 97 S C 2.104 176.716 174.600 0.019 0.000 1.039 97 S CA 1.762 59.971 58.200 0.014 0.000 1.042 97 S CB -0.385 62.820 63.200 0.009 0.000 0.915 97 S HN 0.509 nan 8.310 nan 0.000 0.439 98 V N 2.097 122.023 119.914 0.020 0.000 2.324 98 V HA -0.227 3.893 4.120 0.000 0.000 0.250 98 V C 1.928 178.042 176.094 0.033 0.000 1.060 98 V CA 1.955 64.269 62.300 0.023 0.000 1.042 98 V CB -1.178 30.659 31.823 0.022 0.000 0.650 98 V HN 0.301 nan 8.190 nan 0.000 0.450 99 N N 0.753 119.476 118.700 0.037 0.000 2.120 99 N HA -0.116 4.624 4.740 0.000 0.000 0.188 99 N C 2.004 177.549 175.510 0.059 0.000 1.024 99 N CA 1.834 54.913 53.050 0.049 0.000 0.852 99 N CB -0.500 38.017 38.487 0.050 0.000 1.003 99 N HN 0.539 nan 8.380 nan 0.000 0.424 100 R N 0.428 120.961 120.500 0.054 0.000 2.105 100 R HA -0.005 4.335 4.340 0.000 0.000 0.239 100 R C 2.238 178.589 176.300 0.086 0.000 1.135 100 R CA 0.713 56.854 56.100 0.067 0.000 0.967 100 R CB -0.369 29.962 30.300 0.051 0.000 0.861 100 R HN 0.221 nan 8.270 nan 0.000 0.442 101 L N 0.345 121.603 121.223 0.058 0.000 1.976 101 L HA -0.214 4.127 4.340 0.000 0.000 0.209 101 L C 2.338 179.261 176.870 0.087 0.000 1.071 101 L CA 1.437 56.309 54.840 0.052 0.000 0.746 101 L CB -0.337 41.735 42.059 0.021 0.000 0.890 101 L HN 0.185 nan 8.230 nan 0.000 0.432 102 I N -0.354 120.257 120.570 0.069 0.000 2.151 102 I HA -0.346 3.824 4.170 0.000 0.000 0.243 102 I C 2.485 178.653 176.117 0.085 0.000 1.080 102 I CA 1.537 62.879 61.300 0.069 0.000 1.339 102 I CB -0.401 37.632 38.000 0.055 0.000 1.039 102 I HN 0.314 nan 8.210 nan 0.000 0.409 103 E N -0.370 119.884 120.200 0.090 0.000 2.085 103 E HA -0.281 4.069 4.350 0.000 0.000 0.194 103 E C 2.167 178.820 176.600 0.090 0.000 0.994 103 E CA 1.186 57.638 56.400 0.086 0.000 0.801 103 E CB -0.343 29.407 29.700 0.083 0.000 0.743 103 E HN 0.556 nan 8.360 nan 0.000 0.453 104 H N 1.609 120.697 119.070 0.031 0.000 2.265 104 H HA -0.148 4.408 4.556 0.000 0.000 0.295 104 H C 1.486 176.828 175.328 0.024 0.000 1.084 104 H CA 1.921 57.984 56.048 0.025 0.000 1.261 104 H CB 0.139 29.913 29.762 0.021 0.000 1.360 104 H HN 0.147 nan 8.280 nan 0.000 0.487 105 D N 0.361 120.886 120.400 0.208 0.000 2.178 105 D HA -0.087 4.554 4.640 0.000 0.000 0.202 105 D C 2.575 178.913 176.300 0.064 0.000 0.974 105 D CA 0.546 54.627 54.000 0.136 0.000 0.841 105 D CB -0.176 40.688 40.800 0.107 0.000 0.953 105 D HN 0.447 nan 8.370 nan 0.000 0.478 106 I N 0.984 121.588 120.570 0.056 0.000 2.099 106 I HA -0.298 3.872 4.170 0.000 0.000 0.239 106 I C 2.585 178.712 176.117 0.016 0.000 1.066 106 I CA 1.304 62.628 61.300 0.040 0.000 1.324 106 I CB -0.158 37.873 38.000 0.052 0.000 1.037 106 I HN -0.100 nan 8.210 nan 0.000 0.401 107 R N 0.623 121.116 120.500 -0.011 0.000 2.096 107 R HA -0.132 4.208 4.340 0.000 0.000 0.235 107 R C 2.400 178.664 176.300 -0.060 0.000 1.127 107 R CA 1.785 57.858 56.100 -0.045 0.000 0.968 107 R CB -0.412 29.837 30.300 -0.084 0.000 0.861 107 R HN 0.465 nan 8.270 nan 0.000 0.440 108 S N 0.576 116.230 115.700 -0.076 0.000 2.500 108 S HA -0.084 4.386 4.470 0.000 0.000 0.239 108 S C 1.605 176.198 174.600 -0.012 0.000 0.989 108 S CA 0.776 58.945 58.200 -0.051 0.000 0.951 108 S CB -0.131 63.057 63.200 -0.019 0.000 0.759 108 S HN 0.369 nan 8.310 nan 0.000 0.523 109 R N 0.233 120.732 120.500 -0.002 0.000 2.167 109 R HA 0.400 4.740 4.340 0.000 0.000 0.201 109 R C 1.741 178.045 176.300 0.006 0.000 1.024 109 R CA 0.302 56.405 56.100 0.006 0.000 1.053 109 R CB -0.225 30.082 30.300 0.011 0.000 0.987 109 R HN 0.347 nan 8.270 nan 0.000 0.493 110 L N -0.149 121.079 121.223 0.009 0.000 2.515 110 L HA 0.324 4.664 4.340 0.000 0.000 0.223 110 L C 0.515 177.394 176.870 0.015 0.000 1.079 110 L CA 0.208 55.060 54.840 0.019 0.000 0.857 110 L CB 0.669 42.749 42.059 0.035 0.000 1.050 110 L HN 0.345 nan 8.230 nan 0.000 0.476 111 G N -0.603 108.197 108.800 0.000 0.000 2.379 111 G HA2 -0.137 3.823 3.960 0.000 0.000 0.609 111 G HA3 -0.137 3.823 3.960 0.000 0.000 0.609 111 G C -0.423 174.465 174.900 -0.020 0.000 1.484 111 G CA -0.601 44.494 45.100 -0.008 0.000 0.921 111 G HN -0.090 nan 8.290 nan 0.000 0.658 112 D N 0.160 120.542 120.400 -0.030 0.000 2.221 112 D HA -0.136 4.504 4.640 0.000 0.000 0.204 112 D C 1.995 178.281 176.300 -0.023 0.000 0.982 112 D CA 1.754 55.733 54.000 -0.035 0.000 0.857 112 D CB 0.164 40.943 40.800 -0.035 0.000 0.934 112 D HN 0.625 nan 8.370 nan 0.000 0.475 113 D N 0.048 120.435 120.400 -0.022 0.000 2.371 113 D HA -0.082 4.558 4.640 0.000 0.000 0.221 113 D C 0.296 176.573 176.300 -0.039 0.000 0.986 113 D CA 0.164 54.147 54.000 -0.029 0.000 0.899 113 D CB -0.854 39.925 40.800 -0.035 0.000 0.902 113 D HN -0.121 nan 8.370 nan 0.000 0.530 114 T N 1.013 115.554 114.554 -0.022 0.000 2.871 114 T HA 0.184 4.534 4.350 0.000 0.000 0.296 114 T C 0.273 174.967 174.700 -0.011 0.000 0.998 114 T CA -0.286 61.808 62.100 -0.010 0.000 1.162 114 T CB 1.332 70.215 68.868 0.025 0.000 0.947 114 T HN -0.092 nan 8.240 nan 0.000 0.536 115 V N 5.605 125.496 119.914 -0.037 0.000 2.439 115 V HA 0.464 4.584 4.120 0.000 0.000 0.282 115 V C 0.228 176.394 176.094 0.120 0.000 1.039 115 V CA -0.611 61.666 62.300 -0.037 0.000 0.913 115 V CB 1.061 32.751 31.823 -0.223 0.000 0.983 115 V HN 0.728 nan 8.190 nan 0.000 0.460 116 I N 3.849 124.488 120.570 0.115 0.000 2.545 116 I HA 0.847 5.018 4.170 0.000 0.000 0.292 116 I C 0.006 176.219 176.117 0.160 0.000 1.040 116 I CA -0.306 61.098 61.300 0.174 0.000 1.068 116 I CB 2.029 40.109 38.000 0.134 0.000 1.251 116 I HN 0.733 nan 8.210 nan 0.000 0.424 117 A N 4.214 127.148 122.820 0.190 0.000 2.606 117 A HA 0.528 4.848 4.320 0.000 0.000 0.293 117 A C -0.302 177.394 177.584 0.186 0.000 1.082 117 A CA -0.632 51.498 52.037 0.155 0.000 0.685 117 A CB 1.655 20.683 19.000 0.046 0.000 1.284 117 A HN 0.782 nan 8.150 nan 0.000 0.408 118 Q N 0.085 119.967 119.800 0.136 0.000 2.319 118 Q HA 0.476 4.816 4.340 0.000 0.000 0.202 118 Q C 0.070 176.160 176.000 0.150 0.000 0.896 118 Q CA 0.674 56.570 55.803 0.156 0.000 0.942 118 Q CB 0.500 29.294 28.738 0.095 0.000 1.083 118 Q HN 0.709 nan 8.270 nan 0.000 0.510 119 S N -0.277 115.402 115.700 -0.035 0.000 2.583 119 S HA 0.440 4.910 4.470 0.000 0.000 0.294 119 S C -1.771 172.380 174.600 -0.748 0.000 1.121 119 S CA -0.622 57.422 58.200 -0.259 0.000 0.910 119 S CB 1.786 64.910 63.200 -0.125 0.000 1.102 119 S HN 0.111 nan 8.310 nan 0.000 0.451 120 V N 5.168 124.283 119.914 -1.331 0.000 2.638 120 V HA 0.550 4.670 4.120 0.000 0.000 0.306 120 V C -0.271 175.285 176.094 -0.896 0.000 1.052 120 V CA -0.955 60.491 62.300 -1.423 0.000 0.885 120 V CB 1.769 31.967 31.823 -2.708 0.000 0.999 120 V HN 1.009 nan 8.190 nan 0.000 0.424 121 N N 3.951 122.338 118.700 -0.521 0.000 2.707 121 N HA -0.208 4.532 4.740 0.000 0.000 0.253 121 N C 0.314 175.683 175.510 -0.234 0.000 0.998 121 N CA 1.338 54.206 53.050 -0.303 0.000 0.751 121 N CB -0.772 37.562 38.487 -0.256 0.000 0.920 121 N HN 0.982 nan 8.380 nan 0.000 0.539 122 D N -2.553 117.716 120.400 -0.219 0.000 3.079 122 D HA -0.223 4.417 4.640 0.000 0.000 0.214 122 D C -0.066 176.180 176.300 -0.090 0.000 1.145 122 D CA 0.958 54.878 54.000 -0.133 0.000 0.958 122 D CB -1.300 39.449 40.800 -0.085 0.000 1.117 122 D HN 0.571 nan 8.370 nan 0.000 0.416 123 I N 1.118 121.619 120.570 -0.116 0.000 2.328 123 I HA 0.272 4.443 4.170 0.000 0.000 0.287 123 I C -2.251 173.987 176.117 0.202 0.000 1.012 123 I CA -1.801 59.535 61.300 0.060 0.000 1.195 123 I CB 1.451 39.559 38.000 0.179 0.000 1.350 123 I HN -0.331 nan 8.210 nan 0.000 0.464 124 P HA 0.496 nan 4.420 nan 0.000 0.274 124 P C 0.129 177.601 177.300 0.286 0.000 1.237 124 P CA -0.118 63.111 63.100 0.214 0.000 0.793 124 P CB 1.175 32.936 31.700 0.100 0.000 0.977 125 G N -0.937 108.020 108.800 0.260 0.000 2.333 125 G HA2 0.242 4.202 3.960 0.000 0.000 0.288 125 G HA3 0.242 4.202 3.960 0.000 0.000 0.288 125 G C -1.826 173.124 174.900 0.083 0.000 1.286 125 G CA -0.592 44.533 45.100 0.042 0.000 0.865 125 G HN 0.357 nan 8.290 nan 0.000 0.506 126 V N 0.695 120.575 119.914 -0.056 0.000 2.348 126 V HA 0.522 4.642 4.120 0.000 0.000 0.270 126 V C -0.858 175.213 176.094 -0.038 0.000 1.037 126 V CA -0.138 62.182 62.300 0.033 0.000 0.872 126 V CB 0.583 32.417 31.823 0.018 0.000 1.002 126 V HN 0.516 nan 8.190 nan 0.000 0.464 127 W N 5.778 127.081 121.300 0.006 0.000 2.520 127 W HA 0.778 5.438 4.660 0.000 0.000 0.323 127 W C -0.276 176.353 176.519 0.185 0.000 1.062 127 W CA -0.525 56.837 57.345 0.029 0.000 1.215 127 W CB 1.177 30.483 29.460 -0.256 0.000 1.340 127 W HN 0.319 nan 8.180 nan 0.000 0.516 128 I N 3.131 124.031 120.570 0.550 0.000 2.534 128 I HA 0.217 4.387 4.170 0.000 0.000 0.288 128 I C 0.107 176.561 176.117 0.561 0.000 1.077 128 I CA -1.029 60.548 61.300 0.462 0.000 1.051 128 I CB 1.870 40.031 38.000 0.269 0.000 1.234 128 I HN 0.371 nan 8.210 nan 0.000 0.425 129 S N 5.844 121.741 115.700 0.329 0.000 2.601 129 S HA 0.772 5.242 4.470 0.000 0.000 0.271 129 S C -0.599 174.085 174.600 0.139 0.000 1.305 129 S CA -0.297 57.873 58.200 -0.050 0.000 1.022 129 S CB 1.054 63.951 63.200 -0.505 0.000 0.940 129 S HN 0.530 nan 8.310 nan 0.000 0.525 130 F N -2.135 117.785 119.950 -0.051 0.000 2.685 130 F HA 0.917 5.444 4.527 0.000 0.000 0.315 130 F C -0.637 175.179 175.800 0.026 0.000 1.126 130 F CA -1.137 56.861 58.000 -0.004 0.000 0.950 130 F CB 0.701 39.715 39.000 0.025 0.000 1.360 130 F HN 0.836 nan 8.300 nan 0.000 0.469 131 K N 1.078 121.614 120.400 0.227 0.000 2.318 131 K HA 0.867 5.188 4.320 0.000 0.000 0.249 131 K C -1.672 175.076 176.600 0.246 0.000 0.942 131 K CA -0.695 55.659 56.287 0.111 0.000 0.808 131 K CB 1.897 34.418 32.500 0.036 0.000 1.189 131 K HN 0.827 nan 8.250 nan 0.000 0.428 132 I N 3.248 123.946 120.570 0.212 0.000 2.420 132 I HA 0.207 4.377 4.170 0.000 0.000 0.282 132 I C -0.382 175.788 176.117 0.088 0.000 1.019 132 I CA -0.414 60.984 61.300 0.163 0.000 1.130 132 I CB 1.228 39.343 38.000 0.192 0.000 1.262 132 I HN 0.948 nan 8.210 nan 0.000 0.454 133 D N 3.881 124.312 120.400 0.052 0.000 3.996 133 D HA -0.343 4.297 4.640 0.000 0.000 0.140 133 D C 0.971 177.273 176.300 0.004 0.000 0.829 133 D CA 2.200 56.214 54.000 0.024 0.000 1.111 133 D CB -0.328 40.483 40.800 0.018 0.000 0.516 133 D HN 0.696 nan 8.370 nan 0.000 0.517 134 D N 1.070 121.462 120.400 -0.014 0.000 2.358 134 D HA 0.198 4.838 4.640 0.000 0.000 0.224 134 D C -0.107 176.144 176.300 -0.081 0.000 1.123 134 D CA 0.111 54.086 54.000 -0.042 0.000 0.833 134 D CB -0.078 40.698 40.800 -0.040 0.000 0.946 134 D HN 0.164 nan 8.370 nan 0.000 0.505 135 D N 1.126 121.479 120.400 -0.077 0.000 2.198 135 D HA 0.327 4.967 4.640 0.000 0.000 0.245 135 D C -0.769 175.362 176.300 -0.283 0.000 1.079 135 D CA -0.260 53.626 54.000 -0.190 0.000 0.854 135 D CB 1.555 42.274 40.800 -0.136 0.000 1.148 135 D HN 0.199 nan 8.370 nan 0.000 0.456 136 D N 1.587 121.711 120.400 -0.459 0.000 2.177 136 D HA 0.353 4.993 4.640 0.000 0.000 0.247 136 D C -0.339 175.454 176.300 -0.845 0.000 1.063 136 D CA -0.018 53.663 54.000 -0.531 0.000 0.867 136 D CB 1.132 41.666 40.800 -0.444 0.000 1.168 136 D HN 0.292 nan 8.370 nan 0.000 0.445 137 Y N -0.343 119.506 120.300 -0.752 0.000 2.644 137 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 137 Y C -0.754 174.689 175.900 -0.762 0.000 1.119 137 Y CA -0.963 56.650 58.100 -0.813 0.000 1.060 137 Y CB 1.700 39.307 38.460 -1.421 0.000 1.294 137 Y HN 0.324 nan 8.280 nan 0.000 0.472 138 W N 1.111 122.465 121.300 0.091 0.000 2.819 138 W HA 0.680 5.340 4.660 0.000 0.000 0.337 138 W C -1.083 175.723 176.519 0.479 0.000 1.077 138 W CA -1.217 56.330 57.345 0.337 0.000 1.226 138 W CB 1.852 31.661 29.460 0.582 0.000 1.419 138 W HN 0.333 nan 8.180 nan 0.000 0.502 139 V N 0.878 121.228 119.914 0.726 0.000 2.427 139 V HA 0.915 5.035 4.120 0.000 0.000 0.286 139 V C -0.280 175.864 176.094 0.083 0.000 1.034 139 V CA -0.878 61.656 62.300 0.388 0.000 0.893 139 V CB 0.851 32.810 31.823 0.228 0.000 0.982 139 V HN 0.654 nan 8.190 nan 0.000 0.452 140 A N 6.141 128.803 122.820 -0.263 0.000 2.303 140 A HA 0.841 5.161 4.320 0.000 0.000 0.320 140 A C -0.940 176.368 177.584 -0.460 0.000 1.192 140 A CA -0.623 50.858 52.037 -0.927 0.000 0.821 140 A CB 0.959 18.990 19.000 -1.614 0.000 1.188 140 A HN 0.808 nan 8.150 nan 0.000 0.492 141 L N 2.582 123.568 121.223 -0.394 0.000 2.317 141 L HA 0.336 4.676 4.340 0.000 0.000 0.281 141 L C 1.185 177.955 176.870 -0.167 0.000 1.024 141 L CA -0.324 54.399 54.840 -0.194 0.000 0.810 141 L CB 1.390 43.382 42.059 -0.111 0.000 1.240 141 L HN 0.887 nan 8.230 nan 0.000 0.427 142 D N 1.573 121.911 120.400 -0.103 0.000 2.378 142 D HA -0.138 4.502 4.640 0.000 0.000 0.222 142 D C 0.536 176.813 176.300 -0.039 0.000 0.980 142 D CA 0.297 54.259 54.000 -0.064 0.000 0.907 142 D CB 0.002 40.778 40.800 -0.039 0.000 0.899 142 D HN 0.399 nan 8.370 nan 0.000 0.527 143 R N 0.453 120.929 120.500 -0.039 0.000 2.678 143 R HA -0.032 4.308 4.340 0.000 0.000 0.264 143 R C 0.761 177.060 176.300 -0.002 0.000 0.995 143 R CA 0.271 56.361 56.100 -0.017 0.000 1.098 143 R CB 0.270 30.562 30.300 -0.013 0.000 0.949 143 R HN -0.034 nan 8.270 nan 0.000 0.422 144 D N 0.696 121.098 120.400 0.005 0.000 2.104 144 D HA -0.141 4.499 4.640 0.000 0.000 0.194 144 D C 0.317 176.630 176.300 0.021 0.000 0.994 144 D CA 1.752 55.759 54.000 0.013 0.000 0.830 144 D CB 0.332 41.139 40.800 0.011 0.000 0.959 144 D HN 0.577 nan 8.370 nan 0.000 0.452 145 Q N -2.317 117.496 119.800 0.022 0.000 2.630 145 Q HA 0.253 4.593 4.340 0.000 0.000 0.295 145 Q C -0.024 175.995 176.000 0.031 0.000 0.944 145 Q CA -0.725 55.096 55.803 0.030 0.000 0.766 145 Q CB 1.070 29.824 28.738 0.026 0.000 1.471 145 Q HN 0.033 nan 8.270 nan 0.000 0.416 146 L N 0.761 122.007 121.223 0.040 0.000 2.044 146 L HA 0.047 4.387 4.340 0.000 0.000 0.205 146 L C 0.647 177.538 176.870 0.034 0.000 1.075 146 L CA 1.971 56.837 54.840 0.043 0.000 0.747 146 L CB -0.121 41.971 42.059 0.055 0.000 0.903 146 L HN 0.917 nan 8.230 nan 0.000 0.435 147 D N 0.502 120.920 120.400 0.031 0.000 2.541 147 D HA 0.122 4.762 4.640 0.000 0.000 0.231 147 D C -1.051 175.261 176.300 0.019 0.000 1.163 147 D CA 0.336 54.351 54.000 0.025 0.000 1.077 147 D CB -0.343 40.472 40.800 0.024 0.000 1.110 147 D HN 0.182 nan 8.370 nan 0.000 0.499 148 T N 1.624 116.189 114.554 0.017 0.000 3.032 148 T HA 0.364 4.714 4.350 0.000 0.000 0.312 148 T C -0.911 173.795 174.700 0.010 0.000 1.078 148 T CA -0.664 61.443 62.100 0.012 0.000 1.028 148 T CB 1.631 70.505 68.868 0.010 0.000 1.091 148 T HN -0.073 nan 8.240 nan 0.000 0.457 149 V N 3.468 123.386 119.914 0.007 0.000 2.407 149 V HA 0.548 4.668 4.120 0.000 0.000 0.291 149 V C 0.700 176.795 176.094 0.002 0.000 1.018 149 V CA -1.002 61.301 62.300 0.005 0.000 0.842 149 V CB 1.556 33.383 31.823 0.006 0.000 0.996 149 V HN 1.086 nan 8.190 nan 0.000 0.426 150 T N 2.191 116.745 114.554 -0.000 0.000 2.904 150 T HA 0.616 4.966 4.350 0.000 0.000 0.290 150 T C 0.714 175.413 174.700 -0.002 0.000 1.018 150 T CA 0.073 62.172 62.100 -0.002 0.000 1.075 150 T CB 1.590 70.455 68.868 -0.005 0.000 0.986 150 T HN 0.875 nan 8.240 nan 0.000 0.523 151 G N 0.000 108.798 108.800 -0.003 0.000 5.446 151 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 151 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 151 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925