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 2zl3_1_J DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.283 176.300 -0.028 0.000 2.045 20 D CA 0.000 54.004 54.000 0.007 0.000 0.868 20 D CB 0.000 40.827 40.800 0.044 0.000 0.688 21 I N 3.763 124.267 120.570 -0.110 0.000 2.236 21 I HA -0.237 3.933 4.170 -0.000 0.000 0.249 21 I C 0.937 176.894 176.117 -0.267 0.000 1.102 21 I CA 1.911 63.075 61.300 -0.228 0.000 1.365 21 I CB -0.268 37.513 38.000 -0.366 0.000 1.051 21 I HN 0.583 nan 8.210 nan 0.000 0.420 22 Y N -0.155 120.138 120.300 -0.011 0.000 2.263 22 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 22 Y C 2.769 178.670 175.900 0.001 0.000 1.130 22 Y CA 1.376 59.471 58.100 -0.008 0.000 1.179 22 Y CB -0.919 37.538 38.460 -0.005 0.000 0.998 22 Y HN 0.108 nan 8.280 nan 0.000 0.532 23 S N -0.216 115.562 115.700 0.130 0.000 2.368 23 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 23 S C 2.068 176.705 174.600 0.062 0.000 1.029 23 S CA 1.284 59.533 58.200 0.083 0.000 0.988 23 S CB -0.258 62.971 63.200 0.048 0.000 0.838 23 S HN 0.271 nan 8.310 nan 0.000 0.462 24 R N 1.833 122.349 120.500 0.027 0.000 2.096 24 R HA -0.033 4.307 4.340 -0.000 0.000 0.240 24 R C 1.984 178.298 176.300 0.024 0.000 1.139 24 R CA 1.565 57.674 56.100 0.014 0.000 0.952 24 R CB -1.083 29.205 30.300 -0.020 0.000 0.854 24 R HN 0.413 nan 8.270 nan 0.000 0.436 25 L N -0.119 121.113 121.223 0.016 0.000 2.017 25 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 25 L C 2.301 179.210 176.870 0.064 0.000 1.073 25 L CA 1.087 55.939 54.840 0.020 0.000 0.745 25 L CB -0.626 41.433 42.059 -0.001 0.000 0.894 25 L HN 0.261 nan 8.230 nan 0.000 0.432 26 L N 0.446 121.729 121.223 0.100 0.000 2.127 26 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 26 L C 2.441 179.400 176.870 0.147 0.000 1.089 26 L CA 1.746 56.670 54.840 0.141 0.000 0.757 26 L CB -0.670 41.491 42.059 0.170 0.000 0.899 26 L HN 0.137 nan 8.230 nan 0.000 0.434 27 K N -0.836 119.638 120.400 0.122 0.000 2.281 27 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 27 K C 0.190 176.834 176.600 0.073 0.000 1.046 27 K CA 1.445 57.798 56.287 0.110 0.000 0.938 27 K CB -0.007 32.541 32.500 0.081 0.000 0.737 27 K HN 0.412 nan 8.250 nan 0.000 0.458 28 D N 0.767 121.207 120.400 0.066 0.000 2.755 28 D HA 0.098 4.737 4.640 -0.000 0.000 0.257 28 D C -0.657 175.683 176.300 0.068 0.000 1.291 28 D CA -0.088 53.943 54.000 0.053 0.000 0.836 28 D CB 0.390 41.215 40.800 0.042 0.000 1.059 28 D HN 0.123 nan 8.370 nan 0.000 0.486 29 R N 0.161 120.706 120.500 0.075 0.000 3.416 29 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 29 R C -0.268 176.106 176.300 0.124 0.000 1.053 29 R CA 0.556 56.707 56.100 0.085 0.000 0.705 29 R CB -1.988 28.346 30.300 0.057 0.000 1.124 29 R HN 0.349 nan 8.270 nan 0.000 0.444 30 I N 0.764 121.413 120.570 0.132 0.000 2.362 30 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 30 I C 0.110 176.324 176.117 0.161 0.000 0.994 30 I CA -1.018 60.381 61.300 0.166 0.000 1.158 30 I CB 2.042 40.090 38.000 0.081 0.000 1.315 30 I HN -0.188 nan 8.210 nan 0.000 0.451 31 V N 7.386 127.425 119.914 0.207 0.000 2.444 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 31 V C -0.139 176.071 176.094 0.194 0.000 1.022 31 V CA -0.622 61.782 62.300 0.173 0.000 0.850 31 V CB 1.809 33.723 31.823 0.151 0.000 0.992 31 V HN 0.472 nan 8.190 nan 0.000 0.426 32 L N 5.521 126.828 121.223 0.140 0.000 2.257 32 L HA 0.485 4.825 4.340 -0.000 0.000 0.290 32 L C -0.458 176.460 176.870 0.079 0.000 1.044 32 L CA -0.544 54.375 54.840 0.133 0.000 0.810 32 L CB 1.401 43.528 42.059 0.114 0.000 1.193 32 L HN 0.485 nan 8.230 nan 0.000 0.425 33 L N 3.956 125.241 121.223 0.103 0.000 2.353 33 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 33 L C 0.010 176.916 176.870 0.060 0.000 1.085 33 L CA 0.359 55.240 54.840 0.067 0.000 0.938 33 L CB 0.957 43.063 42.059 0.079 0.000 1.312 33 L HN 0.527 nan 8.230 nan 0.000 0.429 34 S N 3.756 119.473 115.700 0.029 0.000 2.456 34 S HA 0.904 5.374 4.470 -0.000 0.000 0.316 34 S C 0.106 174.714 174.600 0.013 0.000 1.089 34 S CA 0.390 58.608 58.200 0.030 0.000 1.101 34 S CB 0.455 63.669 63.200 0.024 0.000 0.995 34 S HN 1.463 nan 8.310 nan 0.000 0.468 35 G N 4.023 112.837 108.800 0.023 0.000 2.466 35 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.316 35 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.316 35 G C -1.178 173.732 174.900 0.018 0.000 1.270 35 G CA -0.792 44.318 45.100 0.017 0.000 0.982 35 G HN 0.758 nan 8.290 nan 0.000 0.506 36 E N -0.363 119.845 120.200 0.014 0.000 2.373 36 E HA 0.415 4.765 4.350 -0.000 0.000 0.267 36 E C 0.066 176.675 176.600 0.015 0.000 1.032 36 E CA -0.044 56.366 56.400 0.015 0.000 0.889 36 E CB 1.214 30.923 29.700 0.014 0.000 0.984 36 E HN 0.415 nan 8.360 nan 0.000 0.425 37 I N 3.662 124.244 120.570 0.019 0.000 2.315 37 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 37 I C -0.131 175.996 176.117 0.016 0.000 1.006 37 I CA -0.372 60.941 61.300 0.021 0.000 1.265 37 I CB 0.482 38.501 38.000 0.031 0.000 1.387 37 I HN 0.584 nan 8.210 nan 0.000 0.475 38 N N 2.674 121.382 118.700 0.014 0.000 2.853 38 N HA 0.267 5.007 4.740 -0.000 0.000 0.258 38 N C -0.091 175.425 175.510 0.010 0.000 1.444 38 N CA -0.786 52.269 53.050 0.009 0.000 0.837 38 N CB 0.539 39.030 38.487 0.006 0.000 1.489 38 N HN 0.200 nan 8.380 nan 0.000 0.529 39 D N -0.506 119.899 120.400 0.007 0.000 2.203 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 39 D C 1.336 177.640 176.300 0.008 0.000 0.997 39 D CA 1.440 55.445 54.000 0.008 0.000 0.863 39 D CB -0.137 40.665 40.800 0.004 0.000 0.928 39 D HN 0.502 nan 8.370 nan 0.000 0.458 40 S N -0.677 115.026 115.700 0.004 0.000 2.338 40 S HA -0.098 4.372 4.470 -0.000 0.000 0.218 40 S C 2.139 176.740 174.600 0.001 0.000 1.032 40 S CA 0.921 59.121 58.200 0.001 0.000 0.999 40 S CB -0.331 62.867 63.200 -0.003 0.000 0.905 40 S HN 0.049 nan 8.310 nan 0.000 0.439 41 V N 2.510 122.425 119.914 0.002 0.000 2.332 41 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 41 V C 2.841 178.944 176.094 0.015 0.000 1.055 41 V CA 1.834 64.135 62.300 0.002 0.000 1.038 41 V CB -1.401 30.424 31.823 0.004 0.000 0.651 41 V HN 0.612 nan 8.190 nan 0.000 0.450 42 A N 0.914 123.747 122.820 0.022 0.000 1.873 42 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 42 A C 2.570 180.175 177.584 0.034 0.000 1.193 42 A CA 2.949 55.006 52.037 0.033 0.000 0.629 42 A CB -1.058 17.961 19.000 0.031 0.000 0.826 42 A HN 0.725 nan 8.150 nan 0.000 0.447 43 S N -0.636 115.079 115.700 0.024 0.000 2.370 43 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 43 S C 2.149 176.765 174.600 0.027 0.000 1.033 43 S CA 1.815 60.030 58.200 0.025 0.000 1.011 43 S CB -0.936 62.273 63.200 0.015 0.000 0.852 43 S HN 0.640 nan 8.310 nan 0.000 0.457 44 S N 1.572 117.283 115.700 0.018 0.000 2.348 44 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 44 S C 1.906 176.527 174.600 0.035 0.000 1.033 44 S CA 1.346 59.554 58.200 0.014 0.000 1.010 44 S CB -0.625 62.572 63.200 -0.005 0.000 0.891 44 S HN 0.474 nan 8.310 nan 0.000 0.442 45 I N 1.883 122.478 120.570 0.043 0.000 2.194 45 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 45 I C 2.457 178.623 176.117 0.081 0.000 1.093 45 I CA 1.133 62.472 61.300 0.065 0.000 1.355 45 I CB -1.709 36.332 38.000 0.068 0.000 1.046 45 I HN 0.224 nan 8.210 nan 0.000 0.413 46 V N 1.349 121.309 119.914 0.076 0.000 2.343 46 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 46 V C 2.833 178.987 176.094 0.099 0.000 1.051 46 V CA 1.682 64.035 62.300 0.089 0.000 1.036 46 V CB -1.224 30.644 31.823 0.075 0.000 0.654 46 V HN 0.459 nan 8.190 nan 0.000 0.451 47 A N -0.696 122.173 122.820 0.082 0.000 1.933 47 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 47 A C 2.210 179.874 177.584 0.133 0.000 1.175 47 A CA 1.853 53.942 52.037 0.086 0.000 0.628 47 A CB -0.406 18.619 19.000 0.042 0.000 0.814 47 A HN 0.633 nan 8.150 nan 0.000 0.444 48 Q N -0.539 119.338 119.800 0.128 0.000 2.083 48 Q HA 0.027 4.367 4.340 -0.000 0.000 0.198 48 Q C 2.083 178.208 176.000 0.209 0.000 0.969 48 Q CA 1.054 56.972 55.803 0.193 0.000 0.838 48 Q CB -0.238 28.587 28.738 0.144 0.000 0.900 48 Q HN 0.639 nan 8.270 nan 0.000 0.436 49 L N 0.396 121.706 121.223 0.146 0.000 2.046 49 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 49 L C 2.322 179.255 176.870 0.105 0.000 1.077 49 L CA 1.042 55.952 54.840 0.116 0.000 0.747 49 L CB -0.416 41.707 42.059 0.106 0.000 0.896 49 L HN 0.294 nan 8.230 nan 0.000 0.432 50 L N -1.300 120.000 121.223 0.129 0.000 2.093 50 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 50 L C 2.588 179.534 176.870 0.127 0.000 1.085 50 L CA 1.041 55.948 54.840 0.112 0.000 0.755 50 L CB -0.516 41.620 42.059 0.129 0.000 0.904 50 L HN 0.186 nan 8.230 nan 0.000 0.435 51 F N 1.093 121.059 119.950 0.027 0.000 2.046 51 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 51 F C 2.196 178.006 175.800 0.017 0.000 1.123 51 F CA 1.611 59.624 58.000 0.022 0.000 1.199 51 F CB -0.515 38.501 39.000 0.026 0.000 0.972 51 F HN -0.134 nan 8.300 nan 0.000 0.474 52 L N 0.211 121.302 121.223 -0.219 0.000 2.127 52 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 52 L C 2.518 179.244 176.870 -0.240 0.000 1.089 52 L CA 1.938 56.579 54.840 -0.332 0.000 0.757 52 L CB -0.871 41.137 42.059 -0.086 0.000 0.899 52 L HN 0.330 nan 8.230 nan 0.000 0.434 53 E N 0.314 120.432 120.200 -0.137 0.000 2.204 53 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 53 E C 2.176 178.696 176.600 -0.134 0.000 0.989 53 E CA 0.904 57.235 56.400 -0.115 0.000 0.824 53 E CB 0.104 29.750 29.700 -0.090 0.000 0.756 53 E HN 0.475 nan 8.360 nan 0.000 0.477 54 A N 1.034 123.760 122.820 -0.157 0.000 1.929 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 54 A C 1.962 179.439 177.584 -0.179 0.000 1.176 54 A CA 0.963 52.923 52.037 -0.129 0.000 0.628 54 A CB -0.211 18.750 19.000 -0.065 0.000 0.816 54 A HN 0.162 nan 8.150 nan 0.000 0.444 55 E N -0.046 119.961 120.200 -0.322 0.000 2.028 55 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 55 E C -0.113 176.387 176.600 -0.168 0.000 0.988 55 E CA 1.050 57.275 56.400 -0.292 0.000 0.799 55 E CB 0.029 29.449 29.700 -0.467 0.000 0.755 55 E HN 0.563 nan 8.360 nan 0.000 0.447 56 D N -1.043 119.263 120.400 -0.156 0.000 2.354 56 D HA 0.072 4.712 4.640 -0.000 0.000 0.230 56 D C -2.400 173.848 176.300 -0.087 0.000 1.361 56 D CA -1.389 52.553 54.000 -0.098 0.000 0.992 56 D CB 1.687 42.441 40.800 -0.078 0.000 1.409 56 D HN -0.165 nan 8.370 nan 0.000 0.573 57 P HA 0.044 nan 4.420 nan 0.000 0.247 57 P C 0.231 177.500 177.300 -0.053 0.000 1.225 57 P CA 0.507 63.565 63.100 -0.071 0.000 0.768 57 P CB 0.762 32.418 31.700 -0.073 0.000 1.020 58 E N -0.504 119.670 120.200 -0.043 0.000 2.288 58 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 58 E C 0.517 177.105 176.600 -0.020 0.000 0.880 58 E CA 0.100 56.482 56.400 -0.029 0.000 0.971 58 E CB -0.276 29.409 29.700 -0.025 0.000 0.954 58 E HN 0.108 nan 8.360 nan 0.000 0.489 59 K N 2.495 122.882 120.400 -0.022 0.000 2.484 59 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 59 K C -0.414 176.186 176.600 -0.001 0.000 1.013 59 K CA 0.007 56.289 56.287 -0.009 0.000 1.029 59 K CB 0.266 32.759 32.500 -0.012 0.000 0.902 59 K HN 0.116 nan 8.250 nan 0.000 0.481 60 D N 1.969 122.378 120.400 0.016 0.000 2.362 60 D HA 0.097 4.737 4.640 -0.000 0.000 0.238 60 D C 0.393 176.717 176.300 0.041 0.000 1.212 60 D CA 0.373 54.391 54.000 0.029 0.000 0.902 60 D CB 0.592 41.420 40.800 0.047 0.000 1.180 60 D HN 0.284 nan 8.370 nan 0.000 0.445 61 I N -0.467 120.133 120.570 0.050 0.000 2.646 61 I HA 0.393 4.563 4.170 -0.000 0.000 0.299 61 I C 0.584 176.758 176.117 0.096 0.000 1.036 61 I CA -0.887 60.456 61.300 0.072 0.000 1.074 61 I CB 2.276 40.314 38.000 0.063 0.000 1.258 61 I HN 0.223 nan 8.210 nan 0.000 0.430 62 G N 6.172 115.060 108.800 0.147 0.000 2.468 62 G HA2 0.473 4.433 3.960 -0.000 0.000 0.320 62 G HA3 0.473 4.433 3.960 -0.000 0.000 0.320 62 G C -0.744 174.293 174.900 0.229 0.000 1.137 62 G CA -0.329 44.882 45.100 0.184 0.000 0.984 62 G HN 0.489 nan 8.290 nan 0.000 0.462 63 L N 3.781 125.070 121.223 0.109 0.000 2.315 63 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 63 L C -0.565 176.364 176.870 0.097 0.000 1.088 63 L CA -0.852 54.068 54.840 0.133 0.000 0.899 63 L CB 0.038 42.142 42.059 0.075 0.000 1.277 63 L HN 0.425 nan 8.230 nan 0.000 0.431 64 Y N 4.259 124.609 120.300 0.083 0.000 2.359 64 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 64 Y C 0.477 176.418 175.900 0.068 0.000 1.143 64 Y CA -0.043 58.106 58.100 0.082 0.000 1.318 64 Y CB 0.702 39.213 38.460 0.085 0.000 1.234 64 Y HN 0.340 nan 8.280 nan 0.000 0.522 65 I N 3.624 124.285 120.570 0.151 0.000 2.439 65 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 65 I C -0.651 175.524 176.117 0.097 0.000 1.021 65 I CA -0.690 60.674 61.300 0.107 0.000 1.091 65 I CB 1.525 39.560 38.000 0.059 0.000 1.242 65 I HN 0.519 nan 8.210 nan 0.000 0.439 66 N N 4.591 123.346 118.700 0.091 0.000 2.690 66 N HA 0.357 5.097 4.740 -0.000 0.000 0.255 66 N C -1.540 174.003 175.510 0.055 0.000 1.195 66 N CA -0.193 52.902 53.050 0.074 0.000 0.790 66 N CB 1.351 39.889 38.487 0.084 0.000 1.216 66 N HN 0.587 nan 8.380 nan 0.000 0.528 67 S N 2.840 118.566 115.700 0.043 0.000 2.546 67 S HA 0.558 5.028 4.470 -0.000 0.000 0.272 67 S C -2.377 172.234 174.600 0.018 0.000 1.140 67 S CA -1.116 57.103 58.200 0.032 0.000 0.920 67 S CB 1.780 65.001 63.200 0.034 0.000 1.083 67 S HN 0.305 nan 8.310 nan 0.000 0.476 68 P HA 0.269 nan 4.420 nan 0.000 0.236 68 P C 0.967 178.255 177.300 -0.020 0.000 1.177 68 P CA 1.256 64.357 63.100 0.002 0.000 0.773 68 P CB -0.205 31.505 31.700 0.018 0.000 0.878 69 G N -1.332 107.467 108.800 -0.002 0.000 2.337 69 G HA2 0.303 4.263 3.960 -0.000 0.000 0.197 69 G HA3 0.303 4.263 3.960 -0.000 0.000 0.197 69 G C -0.279 174.632 174.900 0.019 0.000 1.238 69 G CA -0.287 44.814 45.100 0.003 0.000 1.119 69 G HN 0.578 nan 8.290 nan 0.000 0.514 70 G N -2.548 106.267 108.800 0.025 0.000 2.512 70 G HA2 0.547 4.507 3.960 -0.000 0.000 0.181 70 G HA3 0.547 4.507 3.960 -0.000 0.000 0.181 70 G C -0.853 174.055 174.900 0.014 0.000 1.173 70 G CA 0.635 45.748 45.100 0.021 0.000 0.988 70 G HN 1.779 nan 8.290 nan 0.000 0.485 71 V N 2.513 122.430 119.914 0.006 0.000 2.470 71 V HA 0.206 4.326 4.120 -0.000 0.000 0.276 71 V C 1.965 178.047 176.094 -0.020 0.000 1.040 71 V CA 0.081 62.377 62.300 -0.006 0.000 1.008 71 V CB 0.558 32.379 31.823 -0.003 0.000 0.990 71 V HN 0.605 nan 8.190 nan 0.000 0.477 72 I N 3.993 124.537 120.570 -0.043 0.000 2.087 72 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 72 I C 2.683 178.762 176.117 -0.063 0.000 1.054 72 I CA 2.268 63.518 61.300 -0.083 0.000 1.311 72 I CB -0.686 37.253 38.000 -0.102 0.000 1.024 72 I HN 0.892 nan 8.210 nan 0.000 0.402 73 T N -2.103 112.428 114.554 -0.038 0.000 2.849 73 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 73 T C 1.890 176.591 174.700 0.002 0.000 1.066 73 T CA 1.644 63.733 62.100 -0.018 0.000 1.130 73 T CB -0.493 68.366 68.868 -0.016 0.000 0.864 73 T HN 0.258 nan 8.240 nan 0.000 0.481 74 S N 1.462 117.164 115.700 0.003 0.000 2.355 74 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 74 S C 2.484 177.110 174.600 0.043 0.000 1.031 74 S CA 0.959 59.171 58.200 0.019 0.000 0.993 74 S CB -1.087 62.122 63.200 0.015 0.000 0.859 74 S HN 0.752 nan 8.310 nan 0.000 0.453 75 G N 1.882 110.706 108.800 0.038 0.000 2.421 75 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 75 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 75 G C 1.330 176.317 174.900 0.145 0.000 1.171 75 G CA 0.545 45.694 45.100 0.082 0.000 0.775 75 G HN 0.408 nan 8.290 nan 0.000 0.543 76 L N 1.513 122.794 121.223 0.097 0.000 2.127 76 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 76 L C 3.288 180.250 176.870 0.153 0.000 1.089 76 L CA 1.597 56.544 54.840 0.179 0.000 0.757 76 L CB -0.437 41.672 42.059 0.084 0.000 0.899 76 L HN 0.490 nan 8.230 nan 0.000 0.434 77 S N -0.188 115.561 115.700 0.082 0.000 2.423 77 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 77 S C 1.820 176.464 174.600 0.073 0.000 1.014 77 S CA 0.704 58.931 58.200 0.045 0.000 0.965 77 S CB -0.376 62.840 63.200 0.027 0.000 0.785 77 S HN 0.409 nan 8.310 nan 0.000 0.495 78 I N -0.094 120.549 120.570 0.122 0.000 2.333 78 I HA -0.024 4.146 4.170 -0.000 0.000 0.246 78 I C 2.538 178.774 176.117 0.199 0.000 1.106 78 I CA 1.246 62.631 61.300 0.140 0.000 1.411 78 I CB -0.585 37.498 38.000 0.139 0.000 1.082 78 I HN 0.299 nan 8.210 nan 0.000 0.420 79 Y N 2.399 122.770 120.300 0.118 0.000 2.128 79 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 79 Y C 1.906 177.861 175.900 0.093 0.000 1.154 79 Y CA 1.675 59.853 58.100 0.129 0.000 1.149 79 Y CB -0.730 37.883 38.460 0.255 0.000 0.976 79 Y HN 0.168 nan 8.280 nan 0.000 0.505 80 D N -0.840 119.468 120.400 -0.152 0.000 2.178 80 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 80 D C 2.082 178.329 176.300 -0.087 0.000 0.974 80 D CA 1.837 55.667 54.000 -0.283 0.000 0.841 80 D CB -0.123 40.543 40.800 -0.224 0.000 0.953 80 D HN 0.391 nan 8.370 nan 0.000 0.478 81 T N -0.080 114.487 114.554 0.022 0.000 2.857 81 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 81 T C 1.974 176.760 174.700 0.144 0.000 1.048 81 T CA 0.666 62.848 62.100 0.137 0.000 1.139 81 T CB -0.110 68.837 68.868 0.131 0.000 0.874 81 T HN 0.144 nan 8.240 nan 0.000 0.455 82 M N 1.381 121.039 119.600 0.098 0.000 2.149 82 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 82 M C 1.945 178.284 176.300 0.065 0.000 1.064 82 M CA 1.303 56.657 55.300 0.090 0.000 1.102 82 M CB -0.289 32.384 32.600 0.121 0.000 1.369 82 M HN 0.133 nan 8.290 nan 0.000 0.408 83 N N -0.713 118.003 118.700 0.027 0.000 2.424 83 N HA -0.034 4.706 4.740 -0.000 0.000 0.178 83 N C 1.433 177.001 175.510 0.097 0.000 1.060 83 N CA 0.665 53.725 53.050 0.016 0.000 0.901 83 N CB -0.071 38.365 38.487 -0.085 0.000 0.979 83 N HN 0.210 nan 8.380 nan 0.000 0.451 84 F N 3.135 123.044 119.950 -0.068 0.000 2.060 84 F HA 0.043 4.570 4.527 -0.000 0.000 0.295 84 F C 1.291 177.074 175.800 -0.028 0.000 1.120 84 F CA 0.355 58.326 58.000 -0.048 0.000 1.205 84 F CB -0.633 38.342 39.000 -0.041 0.000 0.986 84 F HN -0.163 nan 8.300 nan 0.000 0.470 85 I N -0.530 119.995 120.570 -0.075 0.000 3.060 85 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 85 I C 1.424 177.474 176.117 -0.111 0.000 1.190 85 I CA -0.579 60.611 61.300 -0.183 0.000 1.363 85 I CB 0.540 38.490 38.000 -0.085 0.000 1.396 85 I HN 0.095 nan 8.210 nan 0.000 0.607 86 R N 1.550 121.979 120.500 -0.119 0.000 2.090 86 R HA 0.139 4.479 4.340 -0.000 0.000 0.228 86 R C -1.480 174.792 176.300 -0.047 0.000 1.110 86 R CA 0.253 56.307 56.100 -0.078 0.000 0.973 86 R CB -1.651 28.599 30.300 -0.082 0.000 0.869 86 R HN 0.641 nan 8.270 nan 0.000 0.440 87 P HA 0.057 nan 4.420 nan 0.000 0.272 87 P C -0.884 176.410 177.300 -0.010 0.000 1.230 87 P CA 0.060 63.145 63.100 -0.024 0.000 0.788 87 P CB 0.505 32.190 31.700 -0.025 0.000 0.949 88 D N 0.283 120.681 120.400 -0.003 0.000 2.351 88 D HA 0.184 4.824 4.640 -0.000 0.000 0.251 88 D C -0.290 176.015 176.300 0.008 0.000 1.137 88 D CA 0.016 54.016 54.000 -0.000 0.000 0.879 88 D CB 0.523 41.322 40.800 -0.001 0.000 1.181 88 D HN -0.028 nan 8.370 nan 0.000 0.448 89 V N 2.446 122.364 119.914 0.007 0.000 2.304 89 V HA 0.162 4.282 4.120 -0.000 0.000 0.269 89 V C 0.525 176.609 176.094 -0.016 0.000 1.036 89 V CA -0.612 61.698 62.300 0.016 0.000 0.840 89 V CB 0.987 32.830 31.823 0.033 0.000 1.036 89 V HN 0.457 nan 8.190 nan 0.000 0.466 90 S N 4.330 120.023 115.700 -0.012 0.000 2.545 90 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 90 S C 0.387 174.939 174.600 -0.080 0.000 1.299 90 S CA -0.338 57.820 58.200 -0.070 0.000 1.048 90 S CB 0.672 63.895 63.200 0.037 0.000 0.938 90 S HN 0.928 nan 8.310 nan 0.000 0.496 91 T N 2.639 117.090 114.554 -0.170 0.000 2.797 91 T HA 0.701 5.051 4.350 -0.000 0.000 0.279 91 T C -0.684 173.935 174.700 -0.135 0.000 0.991 91 T CA -0.753 61.267 62.100 -0.132 0.000 0.979 91 T CB 0.684 69.484 68.868 -0.113 0.000 0.943 91 T HN 0.349 nan 8.240 nan 0.000 0.444 92 I N 2.690 123.164 120.570 -0.160 0.000 2.439 92 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 92 I C 0.171 176.236 176.117 -0.087 0.000 1.023 92 I CA -0.721 60.485 61.300 -0.156 0.000 1.100 92 I CB 1.384 39.038 38.000 -0.576 0.000 1.238 92 I HN 0.906 nan 8.210 nan 0.000 0.445 93 C N 8.648 127.948 119.300 0.001 0.000 2.435 93 C HA 0.806 5.266 4.460 -0.000 0.000 0.375 93 C C 0.174 175.209 174.990 0.075 0.000 1.281 93 C CA -0.446 58.594 59.018 0.037 0.000 1.963 93 C CB -1.099 26.657 27.740 0.027 0.000 2.490 93 C HN 0.740 nan 8.230 nan 0.000 0.557 94 I N 4.609 125.242 120.570 0.106 0.000 2.686 94 I HA 0.766 4.936 4.170 -0.000 0.000 0.295 94 I C 0.579 176.755 176.117 0.099 0.000 1.114 94 I CA 0.089 61.464 61.300 0.125 0.000 1.038 94 I CB 1.704 39.816 38.000 0.186 0.000 1.238 94 I HN 0.972 nan 8.210 nan 0.000 0.420 95 G N 4.758 113.611 108.800 0.088 0.000 4.610 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.323 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.323 95 G C -0.020 174.920 174.900 0.066 0.000 1.377 95 G CA 0.956 46.099 45.100 0.073 0.000 1.023 95 G HN 1.320 nan 8.290 nan 0.000 0.755 96 Q N -1.055 118.781 119.800 0.059 0.000 2.687 96 Q HA 0.681 5.021 4.340 -0.000 0.000 0.295 96 Q C -1.265 174.756 176.000 0.035 0.000 0.920 96 Q CA -0.260 55.572 55.803 0.048 0.000 0.766 96 Q CB 1.516 30.287 28.738 0.055 0.000 1.467 96 Q HN 2.150 nan 8.270 nan 0.000 0.415 97 A N 0.682 123.509 122.820 0.013 0.000 2.684 97 A HA 0.792 5.112 4.320 -0.000 0.000 0.289 97 A C -1.176 176.381 177.584 -0.045 0.000 1.139 97 A CA 0.147 52.182 52.037 -0.003 0.000 0.793 97 A CB 0.859 19.860 19.000 0.001 0.000 1.334 97 A HN 0.965 nan 8.150 nan 0.000 0.408 98 A N 1.405 124.184 122.820 -0.068 0.000 2.322 98 A HA 1.026 5.346 4.320 -0.000 0.000 0.327 98 A C 1.007 178.481 177.584 -0.184 0.000 1.134 98 A CA 0.313 52.250 52.037 -0.167 0.000 0.831 98 A CB 0.632 19.515 19.000 -0.196 0.000 1.288 98 A HN 2.791 nan 8.150 nan 0.000 0.472 99 A N 0.443 123.045 122.820 -0.363 0.000 5.476 99 A HA -0.292 4.028 4.320 -0.000 0.000 0.327 99 A C 1.734 179.301 177.584 -0.027 0.000 1.778 99 A CA 2.005 53.856 52.037 -0.310 0.000 0.721 99 A CB -1.654 17.206 19.000 -0.232 0.000 1.388 99 A HN 1.406 nan 8.150 nan 0.000 0.397 100 M N -0.129 119.484 119.600 0.022 0.000 2.143 100 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 100 M C 2.205 178.582 176.300 0.129 0.000 1.071 100 M CA 2.644 57.982 55.300 0.063 0.000 1.088 100 M CB -2.156 30.457 32.600 0.022 0.000 1.360 100 M HN 0.993 nan 8.290 nan 0.000 0.404 101 G N -0.786 108.050 108.800 0.060 0.000 2.421 101 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 101 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 101 G C 1.599 176.527 174.900 0.047 0.000 1.171 101 G CA 1.391 46.522 45.100 0.053 0.000 0.775 101 G HN 0.587 nan 8.290 nan 0.000 0.543 102 A N 0.374 123.206 122.820 0.021 0.000 1.908 102 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 102 A C 2.174 179.774 177.584 0.026 0.000 1.181 102 A CA 1.705 53.744 52.037 0.002 0.000 0.627 102 A CB -0.609 18.372 19.000 -0.032 0.000 0.818 102 A HN 0.426 nan 8.150 nan 0.000 0.445 103 F N 0.579 120.491 119.950 -0.065 0.000 2.043 103 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 103 F C 1.990 177.722 175.800 -0.113 0.000 1.121 103 F CA 2.100 60.048 58.000 -0.087 0.000 1.199 103 F CB -0.403 38.547 39.000 -0.083 0.000 0.968 103 F HN 0.156 nan 8.300 nan 0.000 0.478 104 L N -0.376 120.883 121.223 0.061 0.000 2.042 104 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 104 L C 2.473 179.281 176.870 -0.103 0.000 1.076 104 L CA 1.135 55.961 54.840 -0.024 0.000 0.749 104 L CB -0.899 41.227 42.059 0.112 0.000 0.893 104 L HN 0.330 nan 8.230 nan 0.000 0.432 105 L N 0.341 121.524 121.223 -0.067 0.000 1.997 105 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 105 L C 2.728 179.515 176.870 -0.138 0.000 1.074 105 L CA 2.417 57.209 54.840 -0.080 0.000 0.763 105 L CB -0.762 41.267 42.059 -0.051 0.000 0.890 105 L HN 0.397 nan 8.230 nan 0.000 0.434 106 S N -2.642 112.949 115.700 -0.181 0.000 2.547 106 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 106 S C 1.733 176.170 174.600 -0.271 0.000 0.980 106 S CA 0.803 58.878 58.200 -0.208 0.000 0.941 106 S CB -1.435 61.639 63.200 -0.209 0.000 0.763 106 S HN 0.560 nan 8.310 nan 0.000 0.532 107 C N 1.625 120.741 119.300 -0.307 0.000 2.697 107 C HA 0.446 4.906 4.460 -0.000 0.000 0.267 107 C C 1.798 176.731 174.990 -0.096 0.000 1.278 107 C CA -0.778 58.089 59.018 -0.252 0.000 1.708 107 C CB -1.599 25.946 27.740 -0.325 0.000 1.860 107 C HN 0.728 nan 8.230 nan 0.000 0.589 108 G N 0.867 109.594 108.800 -0.120 0.000 2.559 108 G HA2 0.390 4.350 3.960 -0.000 0.000 0.235 108 G HA3 0.390 4.350 3.960 -0.000 0.000 0.235 108 G C 0.304 175.139 174.900 -0.109 0.000 1.266 108 G CA 0.267 45.300 45.100 -0.112 0.000 0.847 108 G HN 0.685 nan 8.290 nan 0.000 0.583 109 A N 1.541 124.307 122.820 -0.091 0.000 2.566 109 A HA 0.200 4.520 4.320 -0.000 0.000 0.245 109 A C 0.961 178.481 177.584 -0.108 0.000 1.056 109 A CA 0.233 52.226 52.037 -0.074 0.000 0.757 109 A CB -0.012 18.955 19.000 -0.054 0.000 0.979 109 A HN 0.708 nan 8.150 nan 0.000 0.508 110 K N 1.324 121.678 120.400 -0.077 0.000 2.513 110 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 110 K C 1.398 177.946 176.600 -0.087 0.000 1.025 110 K CA 1.501 57.741 56.287 -0.078 0.000 1.125 110 K CB -0.125 32.347 32.500 -0.047 0.000 0.843 110 K HN 1.582 nan 8.250 nan 0.000 0.486 111 G N 3.176 111.912 108.800 -0.107 0.000 2.179 111 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 111 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 111 G C 0.213 175.012 174.900 -0.168 0.000 0.977 111 G CA 0.557 45.605 45.100 -0.088 0.000 0.641 111 G HN 0.642 nan 8.290 nan 0.000 0.533 112 K N -0.086 120.106 120.400 -0.347 0.000 2.792 112 K HA 0.255 4.575 4.320 -0.000 0.000 0.207 112 K C 0.357 176.251 176.600 -1.177 0.000 1.103 112 K CA -0.445 55.407 56.287 -0.726 0.000 1.048 112 K CB 0.825 33.156 32.500 -0.282 0.000 0.777 112 K HN 0.212 nan 8.250 nan 0.000 0.468 113 R N 1.053 120.998 120.500 -0.925 0.000 2.215 113 R HA 0.336 4.676 4.340 -0.000 0.000 0.337 113 R C -0.755 175.182 176.300 -0.606 0.000 1.010 113 R CA -0.331 55.388 56.100 -0.635 0.000 0.871 113 R CB 0.370 30.486 30.300 -0.308 0.000 1.134 113 R HN -0.056 nan 8.270 nan 0.000 0.477 114 F N -0.036 119.872 119.950 -0.071 0.000 2.611 114 F HA 0.671 5.198 4.527 -0.000 0.000 0.374 114 F C 0.689 176.450 175.800 -0.065 0.000 1.110 114 F CA -1.136 56.823 58.000 -0.068 0.000 1.090 114 F CB 1.410 40.358 39.000 -0.087 0.000 1.388 114 F HN 0.294 nan 8.300 nan 0.000 0.501 115 S N -0.240 115.577 115.700 0.195 0.000 2.608 115 S HA 0.529 4.999 4.470 -0.000 0.000 0.285 115 S C -1.761 172.883 174.600 0.074 0.000 1.108 115 S CA -0.853 57.402 58.200 0.092 0.000 0.858 115 S CB 0.424 63.658 63.200 0.056 0.000 1.077 115 S HN 0.598 nan 8.310 nan 0.000 0.450 116 L N 4.305 125.569 121.223 0.068 0.000 2.421 116 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 116 L C -0.966 175.932 176.870 0.047 0.000 1.122 116 L CA -2.303 52.576 54.840 0.066 0.000 0.804 116 L CB 0.843 42.959 42.059 0.096 0.000 1.150 116 L HN 0.605 nan 8.230 nan 0.000 0.457 117 P HA -0.249 nan 4.420 nan 0.000 0.216 117 P C 0.602 177.787 177.300 -0.193 0.000 1.167 117 P CA 1.898 64.941 63.100 -0.095 0.000 0.933 117 P CB -0.123 31.516 31.700 -0.101 0.000 0.793 118 H N -1.160 117.920 119.070 0.015 0.000 2.645 118 H HA 0.290 4.846 4.556 -0.000 0.000 0.300 118 H C 0.238 175.575 175.328 0.015 0.000 1.065 118 H CA -0.151 55.904 56.048 0.011 0.000 1.173 118 H CB -0.808 28.960 29.762 0.009 0.000 1.383 118 H HN 0.054 nan 8.280 nan 0.000 0.566 119 S N 1.727 117.477 115.700 0.083 0.000 2.489 119 S HA 0.266 4.736 4.470 -0.000 0.000 0.277 119 S C 0.483 175.105 174.600 0.037 0.000 1.230 119 S CA -0.944 57.296 58.200 0.066 0.000 1.053 119 S CB 0.705 63.941 63.200 0.060 0.000 0.955 119 S HN 0.582 nan 8.310 nan 0.000 0.488 120 R N 1.586 122.113 120.500 0.045 0.000 2.428 120 R HA 0.688 5.028 4.340 -0.000 0.000 0.294 120 R C -1.294 175.022 176.300 0.026 0.000 1.000 120 R CA -0.612 55.511 56.100 0.038 0.000 0.960 120 R CB 0.375 30.719 30.300 0.073 0.000 1.076 120 R HN 0.348 nan 8.270 nan 0.000 0.475 121 I N 3.266 123.827 120.570 -0.014 0.000 2.474 121 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 121 I C -0.376 175.660 176.117 -0.134 0.000 1.005 121 I CA -0.737 60.527 61.300 -0.060 0.000 1.113 121 I CB 2.007 39.969 38.000 -0.064 0.000 1.289 121 I HN 0.655 nan 8.210 nan 0.000 0.436 122 M N 8.130 127.610 119.600 -0.201 0.000 2.224 122 M HA 0.557 5.037 4.480 -0.000 0.000 0.281 122 M C -1.690 174.434 176.300 -0.293 0.000 1.025 122 M CA -0.546 54.526 55.300 -0.379 0.000 0.954 122 M CB 1.861 33.970 32.600 -0.818 0.000 1.639 122 M HN 0.606 nan 8.290 nan 0.000 0.461 123 I N 2.652 123.127 120.570 -0.159 0.000 2.648 123 I HA 0.769 4.939 4.170 -0.000 0.000 0.304 123 I C -0.683 175.457 176.117 0.038 0.000 1.009 123 I CA -0.496 60.777 61.300 -0.046 0.000 1.114 123 I CB 2.161 40.201 38.000 0.068 0.000 1.293 123 I HN 0.943 nan 8.210 nan 0.000 0.449 124 H N 2.205 121.263 119.070 -0.021 0.000 3.110 124 H HA 0.442 4.998 4.556 -0.000 0.000 0.277 124 H C -1.625 173.690 175.328 -0.022 0.000 1.571 124 H CA -1.185 54.847 56.048 -0.027 0.000 1.206 124 H CB 1.147 30.878 29.762 -0.051 0.000 1.852 124 H HN 0.768 nan 8.280 nan 0.000 0.629 125 Q N 1.370 121.103 119.800 -0.112 0.000 2.235 125 Q HA 0.472 4.812 4.340 -0.000 0.000 0.256 125 Q C -2.631 173.128 176.000 -0.401 0.000 0.951 125 Q CA -2.134 53.562 55.803 -0.178 0.000 0.890 125 Q CB 2.058 30.722 28.738 -0.124 0.000 1.279 125 Q HN 0.396 nan 8.270 nan 0.000 0.444 126 P HA -0.024 nan 4.420 nan 0.000 0.265 126 P C -0.797 176.377 177.300 -0.211 0.000 1.193 126 P CA 0.290 63.263 63.100 -0.212 0.000 0.765 126 P CB 0.727 32.353 31.700 -0.124 0.000 0.823 127 L N 1.808 122.921 121.223 -0.183 0.000 2.416 127 L HA 0.856 5.196 4.340 -0.000 0.000 0.263 127 L C 1.199 178.026 176.870 -0.071 0.000 1.065 127 L CA -0.170 54.597 54.840 -0.121 0.000 0.798 127 L CB 1.372 43.378 42.059 -0.089 0.000 1.267 127 L HN 0.665 nan 8.230 nan 0.000 0.467 128 G N -0.992 107.778 108.800 -0.050 0.000 2.321 128 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 128 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 128 G C -1.625 173.259 174.900 -0.027 0.000 1.287 128 G CA -0.008 45.071 45.100 -0.036 0.000 0.846 128 G HN 0.885 nan 8.290 nan 0.000 0.508 129 G N -1.569 107.218 108.800 -0.022 0.000 2.742 129 G HA2 0.891 4.851 3.960 -0.000 0.000 0.296 129 G HA3 0.891 4.851 3.960 -0.000 0.000 0.296 129 G C -1.007 173.884 174.900 -0.015 0.000 1.436 129 G CA 0.569 45.658 45.100 -0.017 0.000 0.928 129 G HN 1.935 nan 8.290 nan 0.000 0.520 130 A N 1.095 123.907 122.820 -0.014 0.000 2.398 130 A HA 0.870 5.190 4.320 -0.000 0.000 0.301 130 A C -0.738 176.840 177.584 -0.010 0.000 1.041 130 A CA -0.565 51.465 52.037 -0.012 0.000 0.711 130 A CB 2.198 21.190 19.000 -0.013 0.000 1.240 130 A HN 0.749 nan 8.150 nan 0.000 0.420 131 Q N 1.464 121.259 119.800 -0.008 0.000 2.331 131 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 131 Q C -0.120 175.876 176.000 -0.006 0.000 1.062 131 Q CA 0.153 55.951 55.803 -0.007 0.000 0.806 131 Q CB 2.234 30.969 28.738 -0.006 0.000 1.312 131 Q HN 2.099 nan 8.270 nan 0.000 0.431 132 G N 2.111 110.908 108.800 -0.006 0.000 2.260 132 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.250 132 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.250 132 G C -1.350 173.547 174.900 -0.005 0.000 1.340 132 G CA -0.888 44.209 45.100 -0.005 0.000 1.056 132 G HN 0.559 nan 8.290 nan 0.000 0.471 133 Q N 0.007 119.804 119.800 -0.005 0.000 2.417 133 Q HA 0.505 4.845 4.340 -0.000 0.000 0.241 133 Q C 1.735 177.731 176.000 -0.006 0.000 1.008 133 Q CA 0.114 55.914 55.803 -0.005 0.000 0.901 133 Q CB 1.352 30.087 28.738 -0.005 0.000 1.259 133 Q HN 1.060 nan 8.270 nan 0.000 0.489 134 A N 1.627 124.444 122.820 -0.006 0.000 1.917 134 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 134 A C 2.159 179.739 177.584 -0.007 0.000 1.182 134 A CA 2.177 54.210 52.037 -0.006 0.000 0.633 134 A CB -0.607 18.390 19.000 -0.005 0.000 0.819 134 A HN 0.739 nan 8.150 nan 0.000 0.448 135 S N 0.188 115.884 115.700 -0.006 0.000 2.359 135 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 135 S C 1.662 176.258 174.600 -0.007 0.000 1.039 135 S CA 1.595 59.791 58.200 -0.006 0.000 1.042 135 S CB -0.509 62.688 63.200 -0.006 0.000 0.915 135 S HN 0.671 nan 8.310 nan 0.000 0.439 136 D N 1.027 121.423 120.400 -0.007 0.000 2.144 136 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 136 D C 1.895 178.190 176.300 -0.009 0.000 0.984 136 D CA 0.795 54.790 54.000 -0.008 0.000 0.834 136 D CB -0.311 40.484 40.800 -0.007 0.000 0.955 136 D HN 0.371 nan 8.370 nan 0.000 0.465 137 I N 1.021 121.586 120.570 -0.009 0.000 2.252 137 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 137 I C 2.571 178.681 176.117 -0.011 0.000 1.102 137 I CA 0.995 62.289 61.300 -0.010 0.000 1.385 137 I CB -0.169 37.826 38.000 -0.009 0.000 1.064 137 I HN -0.011 nan 8.210 nan 0.000 0.414 138 E N 1.601 121.795 120.200 -0.010 0.000 2.106 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 138 E C 2.300 178.894 176.600 -0.011 0.000 0.984 138 E CA 1.158 57.551 56.400 -0.010 0.000 0.806 138 E CB -0.017 29.677 29.700 -0.009 0.000 0.750 138 E HN 0.427 nan 8.360 nan 0.000 0.458 139 I N 0.746 121.310 120.570 -0.011 0.000 2.208 139 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 139 I C 2.293 178.402 176.117 -0.013 0.000 1.097 139 I CA 1.038 62.331 61.300 -0.011 0.000 1.363 139 I CB -0.144 37.850 38.000 -0.010 0.000 1.051 139 I HN 0.250 nan 8.210 nan 0.000 0.413 140 I N -0.487 120.075 120.570 -0.014 0.000 2.163 140 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 140 I C 2.776 178.881 176.117 -0.019 0.000 1.081 140 I CA 1.383 62.673 61.300 -0.017 0.000 1.353 140 I CB -0.432 37.558 38.000 -0.016 0.000 1.054 140 I HN 0.201 nan 8.210 nan 0.000 0.407 141 S N 1.265 116.954 115.700 -0.018 0.000 2.372 141 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 141 S C 1.912 176.499 174.600 -0.021 0.000 1.044 141 S CA 2.075 60.262 58.200 -0.020 0.000 1.050 141 S CB -0.387 62.802 63.200 -0.018 0.000 0.901 141 S HN 0.401 nan 8.310 nan 0.000 0.447 142 N N 1.051 119.740 118.700 -0.017 0.000 2.120 142 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 142 N C 1.783 177.282 175.510 -0.019 0.000 1.024 142 N CA 1.577 54.617 53.050 -0.016 0.000 0.852 142 N CB -0.736 37.743 38.487 -0.013 0.000 1.003 142 N HN 0.614 nan 8.380 nan 0.000 0.424 143 E N 1.333 121.521 120.200 -0.019 0.000 2.077 143 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 143 E C 1.942 178.525 176.600 -0.028 0.000 0.989 143 E CA 0.734 57.121 56.400 -0.021 0.000 0.800 143 E CB -0.427 29.261 29.700 -0.021 0.000 0.746 143 E HN 0.409 nan 8.360 nan 0.000 0.452 144 I N -0.198 120.353 120.570 -0.031 0.000 2.493 144 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 144 I C 1.800 177.892 176.117 -0.041 0.000 1.160 144 I CA 0.760 62.036 61.300 -0.041 0.000 1.445 144 I CB 0.075 38.049 38.000 -0.044 0.000 1.086 144 I HN 0.202 nan 8.210 nan 0.000 0.433 145 L N 0.075 121.278 121.223 -0.033 0.000 2.109 145 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 145 L C 2.637 179.492 176.870 -0.025 0.000 1.086 145 L CA 0.944 55.767 54.840 -0.029 0.000 0.760 145 L CB -0.481 41.564 42.059 -0.023 0.000 0.910 145 L HN 0.144 nan 8.230 nan 0.000 0.437 146 R N 0.013 120.499 120.500 -0.022 0.000 2.092 146 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 146 R C 2.236 178.523 176.300 -0.021 0.000 1.119 146 R CA 1.178 57.268 56.100 -0.017 0.000 0.970 146 R CB -0.267 30.025 30.300 -0.014 0.000 0.864 146 R HN 0.243 nan 8.270 nan 0.000 0.440 147 L N 0.309 121.512 121.223 -0.034 0.000 2.141 147 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 147 L C 2.443 179.278 176.870 -0.058 0.000 1.094 147 L CA 1.242 56.052 54.840 -0.051 0.000 0.763 147 L CB -0.398 41.621 42.059 -0.067 0.000 0.908 147 L HN 0.196 nan 8.230 nan 0.000 0.437 148 K N 0.459 120.829 120.400 -0.050 0.000 1.973 148 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 148 K C 2.081 178.668 176.600 -0.021 0.000 1.047 148 K CA 1.623 57.883 56.287 -0.045 0.000 0.937 148 K CB -0.462 32.013 32.500 -0.043 0.000 0.721 148 K HN 0.277 nan 8.250 nan 0.000 0.440 149 G N 1.931 110.723 108.800 -0.013 0.000 2.476 149 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 149 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 149 G C 1.451 176.362 174.900 0.018 0.000 1.164 149 G CA 1.133 46.234 45.100 0.002 0.000 0.768 149 G HN 0.340 nan 8.290 nan 0.000 0.560 150 L N 0.431 121.663 121.223 0.015 0.000 2.013 150 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 150 L C 2.841 179.753 176.870 0.071 0.000 1.073 150 L CA 1.874 56.738 54.840 0.041 0.000 0.753 150 L CB -0.361 41.715 42.059 0.028 0.000 0.890 150 L HN 0.159 nan 8.230 nan 0.000 0.432 151 M N -0.667 118.949 119.600 0.027 0.000 2.067 151 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 151 M C 2.117 178.507 176.300 0.150 0.000 1.069 151 M CA 1.592 56.934 55.300 0.071 0.000 1.117 151 M CB -1.546 31.018 32.600 -0.060 0.000 1.334 151 M HN 0.382 nan 8.290 nan 0.000 0.407 152 N N 0.987 119.733 118.700 0.078 0.000 2.069 152 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 152 N C 1.865 177.414 175.510 0.065 0.000 1.031 152 N CA 2.066 55.157 53.050 0.068 0.000 0.852 152 N CB -0.559 37.948 38.487 0.033 0.000 1.018 152 N HN 0.453 nan 8.380 nan 0.000 0.423 153 S N 1.202 116.937 115.700 0.058 0.000 2.356 153 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 153 S C 2.153 176.785 174.600 0.055 0.000 1.032 153 S CA 0.826 59.054 58.200 0.048 0.000 1.005 153 S CB -0.785 62.443 63.200 0.046 0.000 0.867 153 S HN 0.272 nan 8.310 nan 0.000 0.449 154 I N 0.681 121.307 120.570 0.093 0.000 2.493 154 I HA -0.081 4.089 4.170 -0.000 0.000 0.254 154 I C 2.359 178.458 176.117 -0.030 0.000 1.160 154 I CA 0.688 62.023 61.300 0.057 0.000 1.445 154 I CB -0.314 37.754 38.000 0.114 0.000 1.086 154 I HN 0.239 nan 8.210 nan 0.000 0.433 155 L N 0.796 122.039 121.223 0.034 0.000 2.095 155 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 155 L C 2.578 179.447 176.870 -0.001 0.000 1.080 155 L CA 1.721 56.564 54.840 0.004 0.000 0.759 155 L CB -0.667 41.456 42.059 0.106 0.000 0.914 155 L HN 0.149 nan 8.230 nan 0.000 0.439 156 A N -1.503 121.323 122.820 0.009 0.000 2.015 156 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 156 A C 2.240 179.801 177.584 -0.040 0.000 1.163 156 A CA 1.609 53.634 52.037 -0.020 0.000 0.646 156 A CB -0.481 18.512 19.000 -0.012 0.000 0.806 156 A HN 0.578 nan 8.150 nan 0.000 0.448 157 Q N -0.873 118.910 119.800 -0.030 0.000 2.398 157 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 157 Q C 0.961 176.930 176.000 -0.051 0.000 0.932 157 Q CA 0.632 56.416 55.803 -0.032 0.000 0.916 157 Q CB 0.087 28.819 28.738 -0.009 0.000 1.024 157 Q HN 0.612 nan 8.270 nan 0.000 0.504 158 N N -0.590 118.066 118.700 -0.073 0.000 2.409 158 N HA -0.048 4.692 4.740 -0.000 0.000 0.174 158 N C 1.387 176.851 175.510 -0.078 0.000 1.037 158 N CA 1.174 54.169 53.050 -0.093 0.000 0.898 158 N CB 0.450 38.844 38.487 -0.154 0.000 1.010 158 N HN 0.210 nan 8.380 nan 0.000 0.445 159 S N -1.833 113.822 115.700 -0.076 0.000 2.502 159 S HA 0.334 4.804 4.470 -0.000 0.000 0.215 159 S C 1.492 176.014 174.600 -0.130 0.000 1.009 159 S CA 0.518 58.661 58.200 -0.096 0.000 0.908 159 S CB 0.671 63.798 63.200 -0.121 0.000 0.801 159 S HN 0.299 nan 8.310 nan 0.000 0.505 160 G N 0.962 109.697 108.800 -0.109 0.000 2.199 160 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 160 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 160 G C 0.034 174.856 174.900 -0.129 0.000 0.982 160 G CA 0.106 45.146 45.100 -0.100 0.000 0.632 160 G HN 0.512 nan 8.290 nan 0.000 0.529 161 Q N 1.062 120.747 119.800 -0.191 0.000 2.417 161 Q HA 0.470 4.810 4.340 -0.000 0.000 0.241 161 Q C 0.988 176.917 176.000 -0.119 0.000 1.008 161 Q CA 0.628 56.299 55.803 -0.220 0.000 0.901 161 Q CB 1.178 29.690 28.738 -0.376 0.000 1.259 161 Q HN 0.856 nan 8.270 nan 0.000 0.489 162 S N 0.288 115.932 115.700 -0.093 0.000 2.584 162 S HA 0.109 4.579 4.470 -0.000 0.000 0.273 162 S C 1.044 175.621 174.600 -0.039 0.000 1.311 162 S CA -0.722 57.445 58.200 -0.055 0.000 1.034 162 S CB 0.724 63.898 63.200 -0.044 0.000 0.939 162 S HN 0.607 nan 8.310 nan 0.000 0.513 163 L N 1.401 122.610 121.223 -0.024 0.000 2.043 163 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 163 L C 2.356 179.218 176.870 -0.014 0.000 1.075 163 L CA 1.977 56.810 54.840 -0.011 0.000 0.752 163 L CB -1.088 40.968 42.059 -0.006 0.000 0.891 163 L HN 0.803 nan 8.230 nan 0.000 0.432 164 E N -0.553 119.636 120.200 -0.018 0.000 2.209 164 E HA -0.264 4.085 4.350 -0.000 0.000 0.196 164 E C 2.107 178.693 176.600 -0.024 0.000 0.993 164 E CA 1.193 57.581 56.400 -0.019 0.000 0.819 164 E CB -0.062 29.627 29.700 -0.018 0.000 0.745 164 E HN 0.632 nan 8.360 nan 0.000 0.477 165 Q N 0.219 120.002 119.800 -0.029 0.000 2.033 165 Q HA -0.025 4.315 4.340 -0.000 0.000 0.196 165 Q C 2.083 178.074 176.000 -0.016 0.000 0.970 165 Q CA 0.723 56.508 55.803 -0.030 0.000 0.828 165 Q CB -0.105 28.603 28.738 -0.050 0.000 0.895 165 Q HN 0.132 nan 8.270 nan 0.000 0.440 166 I N 0.848 121.420 120.570 0.003 0.000 2.264 166 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 166 I C 2.143 178.255 176.117 -0.008 0.000 1.111 166 I CA 1.442 62.763 61.300 0.036 0.000 1.382 166 I CB -1.763 36.268 38.000 0.052 0.000 1.060 166 I HN 0.288 nan 8.210 nan 0.000 0.418 167 A N 2.113 124.924 122.820 -0.015 0.000 1.859 167 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 167 A C 2.371 179.929 177.584 -0.044 0.000 1.198 167 A CA 2.570 54.594 52.037 -0.023 0.000 0.629 167 A CB -0.691 18.298 19.000 -0.019 0.000 0.830 167 A HN 0.592 nan 8.150 nan 0.000 0.446 168 K N -1.263 119.104 120.400 -0.056 0.000 2.062 168 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 168 K C 1.152 177.671 176.600 -0.135 0.000 1.051 168 K CA 1.467 57.710 56.287 -0.073 0.000 0.941 168 K CB -0.485 31.980 32.500 -0.060 0.000 0.719 168 K HN 0.255 nan 8.250 nan 0.000 0.440 169 D N 1.595 121.868 120.400 -0.211 0.000 2.218 169 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 169 D C 1.566 177.624 176.300 -0.403 0.000 0.976 169 D CA 1.908 55.612 54.000 -0.494 0.000 0.853 169 D CB 0.011 40.426 40.800 -0.642 0.000 0.939 169 D HN 0.579 nan 8.370 nan 0.000 0.481 170 T N -2.698 111.757 114.554 -0.165 0.000 3.145 170 T HA 0.052 4.402 4.350 -0.000 0.000 0.255 170 T C 1.137 175.825 174.700 -0.020 0.000 1.039 170 T CA -0.135 61.937 62.100 -0.047 0.000 0.928 170 T CB 0.471 69.349 68.868 0.015 0.000 1.029 170 T HN -0.182 nan 8.240 nan 0.000 0.554 171 D N 1.482 121.856 120.400 -0.043 0.000 2.218 171 D HA -0.045 4.595 4.640 -0.000 0.000 0.204 171 D C 0.871 177.168 176.300 -0.006 0.000 0.976 171 D CA 0.885 54.869 54.000 -0.027 0.000 0.853 171 D CB 0.318 41.100 40.800 -0.029 0.000 0.939 171 D HN 0.372 nan 8.370 nan 0.000 0.481 172 R N -0.171 120.342 120.500 0.021 0.000 2.774 172 R HA 0.214 4.554 4.340 -0.000 0.000 0.272 172 R C -1.328 175.040 176.300 0.114 0.000 1.000 172 R CA -0.887 55.250 56.100 0.062 0.000 0.906 172 R CB 1.094 31.435 30.300 0.068 0.000 1.227 172 R HN -0.033 nan 8.270 nan 0.000 0.468 173 D N 1.446 121.927 120.400 0.134 0.000 2.658 173 D HA -0.112 4.528 4.640 -0.000 0.000 0.230 173 D C -0.785 175.605 176.300 0.149 0.000 1.118 173 D CA 1.193 55.245 54.000 0.088 0.000 0.848 173 D CB 0.067 40.926 40.800 0.099 0.000 1.160 173 D HN 0.164 nan 8.370 nan 0.000 0.497 174 F N 4.202 124.054 119.950 -0.165 0.000 2.443 174 F HA 0.277 4.804 4.527 -0.000 0.000 0.369 174 F C -1.294 174.386 175.800 -0.201 0.000 1.090 174 F CA -0.965 56.962 58.000 -0.121 0.000 1.129 174 F CB 0.010 38.927 39.000 -0.139 0.000 1.367 174 F HN 0.175 nan 8.300 nan 0.000 0.465 175 Y N 5.911 126.044 120.300 -0.278 0.000 2.301 175 Y HA 0.632 5.182 4.550 -0.000 0.000 0.325 175 Y C 0.481 176.092 175.900 -0.482 0.000 1.203 175 Y CA -0.477 57.445 58.100 -0.297 0.000 1.255 175 Y CB 1.299 39.660 38.460 -0.165 0.000 1.232 175 Y HN 0.559 nan 8.280 nan 0.000 0.501 176 M N 0.143 119.617 119.600 -0.209 0.000 2.562 176 M HA 0.558 5.038 4.480 -0.000 0.000 0.281 176 M C -1.146 175.081 176.300 -0.121 0.000 1.195 176 M CA -0.958 54.191 55.300 -0.251 0.000 0.888 176 M CB 1.969 34.312 32.600 -0.427 0.000 1.731 176 M HN 0.524 nan 8.290 nan 0.000 0.493 177 S N 1.507 117.150 115.700 -0.095 0.000 2.655 177 S HA 0.693 5.163 4.470 -0.000 0.000 0.265 177 S C 1.192 175.760 174.600 -0.053 0.000 1.240 177 S CA -0.078 58.086 58.200 -0.061 0.000 0.986 177 S CB 1.276 64.438 63.200 -0.063 0.000 0.985 177 S HN 1.099 nan 8.310 nan 0.000 0.562 178 A N 1.490 124.285 122.820 -0.041 0.000 1.903 178 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 178 A C 2.260 179.835 177.584 -0.016 0.000 1.191 178 A CA 1.730 53.753 52.037 -0.023 0.000 0.638 178 A CB -0.983 18.004 19.000 -0.022 0.000 0.823 178 A HN 0.755 nan 8.150 nan 0.000 0.451 179 K N -0.212 120.171 120.400 -0.027 0.000 1.991 179 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 179 K C 1.932 178.535 176.600 0.005 0.000 1.049 179 K CA 1.976 58.256 56.287 -0.012 0.000 0.932 179 K CB -0.602 31.884 32.500 -0.024 0.000 0.717 179 K HN 0.731 nan 8.250 nan 0.000 0.441 180 E N 0.092 120.287 120.200 -0.009 0.000 2.097 180 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 180 E C 1.917 178.546 176.600 0.048 0.000 1.000 180 E CA 1.278 57.683 56.400 0.009 0.000 0.804 180 E CB -0.157 29.513 29.700 -0.050 0.000 0.740 180 E HN 0.338 nan 8.360 nan 0.000 0.454 181 A N 1.730 124.558 122.820 0.013 0.000 1.972 181 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 181 A C 2.096 179.730 177.584 0.083 0.000 1.169 181 A CA 1.253 53.319 52.037 0.048 0.000 0.635 181 A CB -0.300 18.700 19.000 0.000 0.000 0.810 181 A HN -0.015 nan 8.150 nan 0.000 0.446 182 K N 0.386 120.819 120.400 0.054 0.000 2.057 182 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 182 K C 1.565 178.201 176.600 0.060 0.000 1.050 182 K CA 1.831 58.147 56.287 0.048 0.000 0.935 182 K CB -0.269 32.252 32.500 0.035 0.000 0.715 182 K HN 0.620 nan 8.250 nan 0.000 0.439 183 E N -1.031 119.214 120.200 0.076 0.000 2.285 183 E HA -0.137 4.212 4.350 -0.000 0.000 0.194 183 E C 1.655 178.327 176.600 0.120 0.000 0.997 183 E CA 0.449 56.897 56.400 0.080 0.000 0.845 183 E CB -0.062 29.683 29.700 0.075 0.000 0.782 183 E HN 0.279 nan 8.360 nan 0.000 0.491 184 Y N -0.204 120.115 120.300 0.031 0.000 2.337 184 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 184 Y C 1.596 177.511 175.900 0.026 0.000 1.123 184 Y CA 1.659 59.790 58.100 0.053 0.000 1.201 184 Y CB 0.554 39.071 38.460 0.095 0.000 1.011 184 Y HN 0.080 nan 8.280 nan 0.000 0.545 185 G N -1.330 107.536 108.800 0.109 0.000 2.205 185 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 185 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 185 G C 0.979 175.902 174.900 0.037 0.000 1.004 185 G CA 0.236 45.344 45.100 0.013 0.000 0.670 185 G HN 0.336 nan 8.290 nan 0.000 0.496 186 L N 0.575 121.867 121.223 0.116 0.000 2.027 186 L HA 0.233 4.573 4.340 -0.000 0.000 0.206 186 L C 1.789 178.649 176.870 -0.017 0.000 1.074 186 L CA 1.755 56.628 54.840 0.055 0.000 0.745 186 L CB -0.473 41.635 42.059 0.082 0.000 0.898 186 L HN 0.586 nan 8.230 nan 0.000 0.433 187 I N -5.044 115.523 120.570 -0.005 0.000 2.910 187 I HA 0.331 4.501 4.170 -0.000 0.000 0.310 187 I C 0.079 176.180 176.117 -0.028 0.000 1.043 187 I CA -0.805 60.470 61.300 -0.041 0.000 1.053 187 I CB 1.615 39.605 38.000 -0.017 0.000 1.242 187 I HN -0.156 nan 8.210 nan 0.000 0.452 188 D N 1.288 121.655 120.400 -0.056 0.000 2.201 188 D HA 0.054 4.694 4.640 -0.000 0.000 0.209 188 D C 0.314 176.649 176.300 0.059 0.000 0.961 188 D CA 1.241 55.231 54.000 -0.017 0.000 0.861 188 D CB 0.544 41.307 40.800 -0.062 0.000 0.997 188 D HN 0.529 nan 8.370 nan 0.000 0.486 189 K N 0.160 120.643 120.400 0.139 0.000 2.509 189 K HA 0.429 4.749 4.320 -0.000 0.000 0.266 189 K C -1.769 174.940 176.600 0.182 0.000 0.987 189 K CA -0.594 55.801 56.287 0.180 0.000 0.868 189 K CB 2.803 35.455 32.500 0.255 0.000 1.421 189 K HN -0.321 nan 8.250 nan 0.000 0.444 190 V N 3.988 123.960 119.914 0.097 0.000 2.304 190 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 190 V C -0.117 175.988 176.094 0.017 0.000 1.018 190 V CA -0.847 61.488 62.300 0.058 0.000 0.814 190 V CB 0.900 32.735 31.823 0.021 0.000 1.021 190 V HN 0.666 nan 8.190 nan 0.000 0.440 191 L N 6.759 127.973 121.223 -0.015 0.000 2.660 191 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 191 L C 0.442 177.289 176.870 -0.037 0.000 1.194 191 L CA 0.901 55.690 54.840 -0.086 0.000 0.945 191 L CB -0.431 41.537 42.059 -0.151 0.000 1.212 191 L HN 0.962 nan 8.230 nan 0.000 0.490 192 Q N 0.000 119.778 119.800 -0.036 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 192 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481