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 2zl4_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 -0.029 0.000 2.045 20 D CA 0.000 54.004 54.000 0.007 0.000 0.868 20 D CB 0.000 40.831 40.800 0.052 0.000 0.688 21 I N 3.878 124.376 120.570 -0.119 0.000 2.151 21 I HA -0.230 3.940 4.170 0.000 0.000 0.243 21 I C 1.397 177.385 176.117 -0.214 0.000 1.080 21 I CA 1.800 62.963 61.300 -0.229 0.000 1.339 21 I CB -0.302 37.453 38.000 -0.409 0.000 1.039 21 I HN 0.541 nan 8.210 nan 0.000 0.409 22 Y N 0.275 120.571 120.300 -0.008 0.000 2.224 22 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 22 Y C 2.784 178.689 175.900 0.009 0.000 1.146 22 Y CA 1.521 59.619 58.100 -0.003 0.000 1.182 22 Y CB -1.191 37.268 38.460 -0.001 0.000 0.983 22 Y HN 0.139 nan 8.280 nan 0.000 0.524 23 S N -0.233 115.556 115.700 0.148 0.000 2.399 23 S HA -0.197 4.273 4.470 0.000 0.000 0.231 23 S C 2.018 176.665 174.600 0.078 0.000 1.022 23 S CA 1.354 59.609 58.200 0.092 0.000 0.983 23 S CB -0.248 62.984 63.200 0.053 0.000 0.803 23 S HN 0.304 nan 8.310 nan 0.000 0.480 24 R N 1.875 122.401 120.500 0.044 0.000 2.062 24 R HA 0.110 4.450 4.340 0.000 0.000 0.231 24 R C 1.986 178.310 176.300 0.039 0.000 1.136 24 R CA 1.419 57.536 56.100 0.028 0.000 0.948 24 R CB -1.048 29.247 30.300 -0.009 0.000 0.845 24 R HN 0.390 nan 8.270 nan 0.000 0.430 25 L N 0.419 121.659 121.223 0.029 0.000 2.131 25 L HA -0.128 4.212 4.340 0.000 0.000 0.210 25 L C 2.233 179.152 176.870 0.081 0.000 1.092 25 L CA 0.697 55.558 54.840 0.035 0.000 0.759 25 L CB -0.553 41.513 42.059 0.011 0.000 0.903 25 L HN 0.233 nan 8.230 nan 0.000 0.435 26 L N 0.276 121.569 121.223 0.117 0.000 2.131 26 L HA -0.211 4.129 4.340 0.000 0.000 0.210 26 L C 2.415 179.381 176.870 0.161 0.000 1.092 26 L CA 1.723 56.658 54.840 0.159 0.000 0.759 26 L CB -0.628 41.543 42.059 0.186 0.000 0.903 26 L HN 0.126 nan 8.230 nan 0.000 0.435 27 K N -0.894 119.585 120.400 0.133 0.000 2.442 27 K HA -0.132 4.188 4.320 0.000 0.000 0.198 27 K C 0.388 177.031 176.600 0.072 0.000 1.044 27 K CA 1.186 57.540 56.287 0.112 0.000 0.948 27 K CB 0.008 32.560 32.500 0.087 0.000 0.762 27 K HN 0.413 nan 8.250 nan 0.000 0.472 28 D N 0.527 120.969 120.400 0.070 0.000 2.402 28 D HA 0.079 4.719 4.640 0.000 0.000 0.216 28 D C -0.453 175.889 176.300 0.070 0.000 1.128 28 D CA 0.010 54.043 54.000 0.056 0.000 0.833 28 D CB 0.404 41.232 40.800 0.045 0.000 0.971 28 D HN 0.123 nan 8.370 nan 0.000 0.503 29 R N 0.108 120.658 120.500 0.083 0.000 3.532 29 R HA -0.151 4.189 4.340 0.000 0.000 0.284 29 R C -0.356 176.023 176.300 0.132 0.000 1.140 29 R CA 0.443 56.598 56.100 0.092 0.000 0.768 29 R CB -2.233 28.103 30.300 0.060 0.000 1.252 29 R HN 0.271 nan 8.270 nan 0.000 0.454 30 I N 1.039 121.696 120.570 0.146 0.000 2.355 30 I HA 0.316 4.486 4.170 0.000 0.000 0.288 30 I C 0.239 176.468 176.117 0.186 0.000 0.999 30 I CA -0.980 60.435 61.300 0.191 0.000 1.163 30 I CB 1.909 39.976 38.000 0.112 0.000 1.316 30 I HN -0.189 nan 8.210 nan 0.000 0.454 31 V N 7.558 127.611 119.914 0.232 0.000 2.448 31 V HA 0.417 4.537 4.120 0.000 0.000 0.295 31 V C -0.073 176.152 176.094 0.218 0.000 1.025 31 V CA -0.586 61.828 62.300 0.189 0.000 0.859 31 V CB 1.918 33.836 31.823 0.158 0.000 0.988 31 V HN 0.477 nan 8.190 nan 0.000 0.431 32 L N 5.769 127.083 121.223 0.152 0.000 2.265 32 L HA 0.501 4.841 4.340 0.000 0.000 0.289 32 L C -0.586 176.331 176.870 0.080 0.000 1.033 32 L CA -0.586 54.340 54.840 0.143 0.000 0.814 32 L CB 1.419 43.549 42.059 0.119 0.000 1.203 32 L HN 0.456 nan 8.230 nan 0.000 0.423 33 L N 3.653 124.939 121.223 0.106 0.000 2.272 33 L HA 0.492 4.832 4.340 0.000 0.000 0.284 33 L C -0.178 176.729 176.870 0.063 0.000 1.045 33 L CA 0.469 55.349 54.840 0.067 0.000 0.842 33 L CB 1.185 43.291 42.059 0.079 0.000 1.224 33 L HN 0.516 nan 8.230 nan 0.000 0.430 34 S N 3.591 119.309 115.700 0.030 0.000 2.500 34 S HA 0.928 5.398 4.470 0.000 0.000 0.301 34 S C -0.044 174.568 174.600 0.019 0.000 1.092 34 S CA 0.311 58.531 58.200 0.033 0.000 1.030 34 S CB 0.912 64.130 63.200 0.029 0.000 1.031 34 S HN 1.586 nan 8.310 nan 0.000 0.483 35 G N 3.427 112.244 108.800 0.028 0.000 2.660 35 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 35 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 35 G C -0.996 173.918 174.900 0.024 0.000 1.345 35 G CA -0.607 44.507 45.100 0.023 0.000 0.877 35 G HN 0.786 nan 8.290 nan 0.000 0.549 36 E N -0.432 119.780 120.200 0.020 0.000 2.384 36 E HA 0.336 4.687 4.350 0.000 0.000 0.266 36 E C 0.332 176.944 176.600 0.019 0.000 1.012 36 E CA -0.029 56.384 56.400 0.021 0.000 0.901 36 E CB 0.974 30.686 29.700 0.019 0.000 0.967 36 E HN 0.410 nan 8.360 nan 0.000 0.435 37 I N 3.896 124.479 120.570 0.022 0.000 2.352 37 I HA 0.074 4.244 4.170 0.000 0.000 0.290 37 I C 0.051 176.177 176.117 0.016 0.000 1.036 37 I CA -0.126 61.188 61.300 0.023 0.000 1.336 37 I CB 0.167 38.185 38.000 0.031 0.000 1.407 37 I HN 0.582 nan 8.210 nan 0.000 0.497 38 N N 2.747 121.455 118.700 0.013 0.000 2.934 38 N HA 0.251 4.991 4.740 0.000 0.000 0.253 38 N C -0.106 175.408 175.510 0.008 0.000 1.466 38 N CA -0.762 52.293 53.050 0.008 0.000 0.858 38 N CB 0.549 39.039 38.487 0.005 0.000 1.459 38 N HN 0.190 nan 8.380 nan 0.000 0.532 39 D N -0.343 120.059 120.400 0.004 0.000 2.149 39 D HA -0.192 4.448 4.640 0.000 0.000 0.194 39 D C 1.423 177.725 176.300 0.003 0.000 1.001 39 D CA 1.677 55.679 54.000 0.003 0.000 0.849 39 D CB -0.294 40.506 40.800 -0.001 0.000 0.939 39 D HN 0.500 nan 8.370 nan 0.000 0.449 40 S N -0.588 115.112 115.700 0.000 0.000 2.348 40 S HA -0.125 4.345 4.470 0.000 0.000 0.221 40 S C 2.137 176.735 174.600 -0.003 0.000 1.033 40 S CA 1.071 59.270 58.200 -0.003 0.000 1.010 40 S CB -0.320 62.877 63.200 -0.005 0.000 0.891 40 S HN 0.063 nan 8.310 nan 0.000 0.442 41 V N 2.123 122.036 119.914 -0.001 0.000 2.407 41 V HA -0.128 3.992 4.120 0.000 0.000 0.248 41 V C 2.750 178.851 176.094 0.011 0.000 1.055 41 V CA 1.710 64.010 62.300 -0.001 0.000 1.049 41 V CB -1.292 30.532 31.823 0.003 0.000 0.662 41 V HN 0.596 nan 8.190 nan 0.000 0.455 42 A N 0.911 123.741 122.820 0.017 0.000 1.858 42 A HA -0.239 4.081 4.320 0.000 0.000 0.216 42 A C 2.575 180.174 177.584 0.026 0.000 1.190 42 A CA 2.504 54.557 52.037 0.028 0.000 0.617 42 A CB -0.984 18.032 19.000 0.027 0.000 0.827 42 A HN 0.690 nan 8.150 nan 0.000 0.443 43 S N -0.461 115.249 115.700 0.016 0.000 2.383 43 S HA -0.194 4.276 4.470 0.000 0.000 0.229 43 S C 2.129 176.740 174.600 0.018 0.000 1.030 43 S CA 1.851 60.060 58.200 0.015 0.000 1.002 43 S CB -0.849 62.355 63.200 0.007 0.000 0.829 43 S HN 0.612 nan 8.310 nan 0.000 0.467 44 S N 1.464 117.170 115.700 0.011 0.000 2.345 44 S HA -0.024 4.446 4.470 0.000 0.000 0.220 44 S C 1.892 176.508 174.600 0.025 0.000 1.031 44 S CA 1.171 59.375 58.200 0.005 0.000 0.996 44 S CB -0.562 62.630 63.200 -0.014 0.000 0.882 44 S HN 0.468 nan 8.310 nan 0.000 0.445 45 I N 1.944 122.534 120.570 0.034 0.000 2.264 45 I HA -0.103 4.067 4.170 0.000 0.000 0.248 45 I C 2.440 178.602 176.117 0.075 0.000 1.111 45 I CA 1.003 62.337 61.300 0.057 0.000 1.382 45 I CB -1.615 36.422 38.000 0.062 0.000 1.060 45 I HN 0.218 nan 8.210 nan 0.000 0.418 46 V N 1.316 121.270 119.914 0.067 0.000 2.343 46 V HA -0.234 3.886 4.120 0.000 0.000 0.247 46 V C 2.831 178.980 176.094 0.092 0.000 1.051 46 V CA 1.743 64.089 62.300 0.077 0.000 1.036 46 V CB -1.136 30.720 31.823 0.055 0.000 0.654 46 V HN 0.451 nan 8.190 nan 0.000 0.451 47 A N -0.716 122.150 122.820 0.076 0.000 1.902 47 A HA -0.282 4.038 4.320 0.000 0.000 0.217 47 A C 2.187 179.855 177.584 0.140 0.000 1.181 47 A CA 1.917 54.007 52.037 0.087 0.000 0.623 47 A CB -0.496 18.529 19.000 0.042 0.000 0.818 47 A HN 0.620 nan 8.150 nan 0.000 0.443 48 Q N -0.448 119.427 119.800 0.126 0.000 2.124 48 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 48 Q C 2.096 178.227 176.000 0.218 0.000 0.977 48 Q CA 1.342 57.260 55.803 0.192 0.000 0.850 48 Q CB -0.330 28.492 28.738 0.139 0.000 0.901 48 Q HN 0.680 nan 8.270 nan 0.000 0.429 49 L N 0.197 121.513 121.223 0.155 0.000 1.994 49 L HA -0.215 4.125 4.340 0.000 0.000 0.208 49 L C 2.353 179.298 176.870 0.126 0.000 1.071 49 L CA 1.072 55.990 54.840 0.130 0.000 0.745 49 L CB -0.483 41.647 42.059 0.118 0.000 0.892 49 L HN 0.272 nan 8.230 nan 0.000 0.431 50 L N -1.182 120.130 121.223 0.149 0.000 2.012 50 L HA -0.269 4.071 4.340 0.000 0.000 0.210 50 L C 2.613 179.570 176.870 0.145 0.000 1.073 50 L CA 1.288 56.213 54.840 0.142 0.000 0.748 50 L CB -0.632 41.522 42.059 0.159 0.000 0.891 50 L HN 0.184 nan 8.230 nan 0.000 0.431 51 F N 0.932 120.908 119.950 0.044 0.000 2.069 51 F HA -0.261 4.266 4.527 0.000 0.000 0.298 51 F C 2.224 178.043 175.800 0.031 0.000 1.113 51 F CA 1.642 59.663 58.000 0.035 0.000 1.214 51 F CB -0.455 38.566 39.000 0.035 0.000 0.978 51 F HN -0.128 nan 8.300 nan 0.000 0.474 52 L N 0.300 121.439 121.223 -0.140 0.000 2.079 52 L HA -0.222 4.118 4.340 0.000 0.000 0.210 52 L C 2.479 179.232 176.870 -0.194 0.000 1.081 52 L CA 2.001 56.691 54.840 -0.250 0.000 0.752 52 L CB -0.992 41.049 42.059 -0.029 0.000 0.896 52 L HN 0.382 nan 8.230 nan 0.000 0.433 53 E N 0.403 120.543 120.200 -0.100 0.000 2.285 53 E HA -0.107 4.243 4.350 0.000 0.000 0.194 53 E C 2.043 178.579 176.600 -0.107 0.000 0.997 53 E CA 0.901 57.249 56.400 -0.086 0.000 0.845 53 E CB -0.040 29.627 29.700 -0.055 0.000 0.782 53 E HN 0.347 nan 8.360 nan 0.000 0.491 54 A N 1.240 123.984 122.820 -0.127 0.000 1.929 54 A HA -0.103 4.217 4.320 0.000 0.000 0.216 54 A C 2.071 179.558 177.584 -0.162 0.000 1.176 54 A CA 1.088 53.060 52.037 -0.107 0.000 0.628 54 A CB -0.254 18.715 19.000 -0.051 0.000 0.816 54 A HN 0.153 nan 8.150 nan 0.000 0.444 55 E N -0.121 119.901 120.200 -0.296 0.000 2.047 55 E HA -0.080 4.270 4.350 0.000 0.000 0.191 55 E C -0.241 176.262 176.600 -0.162 0.000 0.987 55 E CA 1.025 57.254 56.400 -0.286 0.000 0.799 55 E CB 0.054 29.478 29.700 -0.461 0.000 0.752 55 E HN 0.525 nan 8.360 nan 0.000 0.449 56 D N -1.273 119.041 120.400 -0.144 0.000 2.333 56 D HA 0.066 4.706 4.640 0.000 0.000 0.225 56 D C -2.319 173.936 176.300 -0.076 0.000 1.345 56 D CA -1.301 52.645 54.000 -0.090 0.000 0.971 56 D CB 1.568 42.324 40.800 -0.073 0.000 1.451 56 D HN -0.173 nan 8.370 nan 0.000 0.561 57 P HA -0.010 nan 4.420 nan 0.000 0.239 57 P C 0.641 177.912 177.300 -0.049 0.000 1.184 57 P CA 0.661 63.724 63.100 -0.063 0.000 0.760 57 P CB 0.841 32.500 31.700 -0.068 0.000 0.884 58 E N -0.071 120.105 120.200 -0.040 0.000 2.132 58 E HA 0.032 4.382 4.350 0.000 0.000 0.193 58 E C 0.403 176.991 176.600 -0.020 0.000 0.951 58 E CA 0.111 56.494 56.400 -0.028 0.000 0.843 58 E CB -0.062 29.623 29.700 -0.025 0.000 0.807 58 E HN 0.080 nan 8.360 nan 0.000 0.467 59 K N 2.309 122.697 120.400 -0.020 0.000 2.485 59 K HA -0.011 4.309 4.320 0.000 0.000 0.277 59 K C -0.495 176.106 176.600 0.002 0.000 0.990 59 K CA 0.290 56.572 56.287 -0.008 0.000 0.994 59 K CB 0.224 32.717 32.500 -0.011 0.000 0.906 59 K HN -0.042 nan 8.250 nan 0.000 0.488 60 D N 1.226 121.635 120.400 0.016 0.000 2.361 60 D HA 0.200 4.840 4.640 0.000 0.000 0.239 60 D C 0.140 176.464 176.300 0.041 0.000 1.200 60 D CA 0.139 54.157 54.000 0.030 0.000 0.915 60 D CB 0.489 41.315 40.800 0.044 0.000 1.170 60 D HN 0.273 nan 8.370 nan 0.000 0.444 61 I N -0.174 120.427 120.570 0.053 0.000 2.569 61 I HA 0.408 4.578 4.170 0.000 0.000 0.296 61 I C 0.496 176.666 176.117 0.089 0.000 1.028 61 I CA -0.899 60.445 61.300 0.072 0.000 1.082 61 I CB 2.287 40.328 38.000 0.068 0.000 1.264 61 I HN 0.256 nan 8.210 nan 0.000 0.429 62 G N 6.526 115.405 108.800 0.132 0.000 2.547 62 G HA2 0.475 4.435 3.960 0.000 0.000 0.327 62 G HA3 0.475 4.435 3.960 0.000 0.000 0.327 62 G C -0.762 174.245 174.900 0.178 0.000 1.118 62 G CA -0.329 44.853 45.100 0.135 0.000 1.022 62 G HN 0.491 nan 8.290 nan 0.000 0.464 63 L N 3.589 124.845 121.223 0.056 0.000 2.288 63 L HA 0.383 4.723 4.340 0.000 0.000 0.283 63 L C -0.599 176.288 176.870 0.030 0.000 1.072 63 L CA -0.905 53.997 54.840 0.103 0.000 0.862 63 L CB 0.132 42.234 42.059 0.072 0.000 1.245 63 L HN 0.428 nan 8.230 nan 0.000 0.432 64 Y N 4.613 124.962 120.300 0.083 0.000 2.319 64 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 64 Y C 0.420 176.362 175.900 0.070 0.000 1.133 64 Y CA -0.189 57.959 58.100 0.081 0.000 1.265 64 Y CB 0.828 39.335 38.460 0.079 0.000 1.218 64 Y HN 0.344 nan 8.280 nan 0.000 0.508 65 I N 3.562 124.229 120.570 0.161 0.000 2.447 65 I HA 0.269 4.439 4.170 0.000 0.000 0.287 65 I C -0.581 175.599 176.117 0.106 0.000 1.023 65 I CA -0.707 60.661 61.300 0.114 0.000 1.083 65 I CB 1.614 39.655 38.000 0.069 0.000 1.245 65 I HN 0.531 nan 8.210 nan 0.000 0.434 66 N N 4.331 123.088 118.700 0.095 0.000 2.707 66 N HA 0.287 5.027 4.740 0.000 0.000 0.249 66 N C -1.621 173.925 175.510 0.060 0.000 1.299 66 N CA -0.071 53.027 53.050 0.079 0.000 0.769 66 N CB 1.351 39.890 38.487 0.087 0.000 1.236 66 N HN 0.582 nan 8.380 nan 0.000 0.524 67 S N 1.961 117.691 115.700 0.050 0.000 2.549 67 S HA 0.667 5.137 4.470 0.000 0.000 0.280 67 S C -2.372 172.245 174.600 0.029 0.000 1.109 67 S CA -1.333 56.891 58.200 0.040 0.000 0.905 67 S CB 1.742 64.967 63.200 0.041 0.000 1.081 67 S HN 0.322 nan 8.310 nan 0.000 0.477 68 P HA 0.324 nan 4.420 nan 0.000 0.261 68 P C 0.725 178.028 177.300 0.006 0.000 1.268 68 P CA 0.558 63.671 63.100 0.021 0.000 0.833 68 P CB 0.071 31.793 31.700 0.036 0.000 1.231 69 G N -1.203 107.604 108.800 0.012 0.000 2.352 69 G HA2 0.326 4.286 3.960 0.000 0.000 0.324 69 G HA3 0.326 4.286 3.960 0.000 0.000 0.324 69 G C -0.411 174.504 174.900 0.026 0.000 1.249 69 G CA -0.366 44.743 45.100 0.014 0.000 1.053 69 G HN 0.552 nan 8.290 nan 0.000 0.492 70 G N -2.709 106.107 108.800 0.027 0.000 2.367 70 G HA2 0.552 4.512 3.960 0.000 0.000 0.272 70 G HA3 0.552 4.512 3.960 0.000 0.000 0.272 70 G C -0.720 174.185 174.900 0.007 0.000 1.271 70 G CA 0.543 45.655 45.100 0.020 0.000 0.893 70 G HN 1.811 nan 8.290 nan 0.000 0.485 71 V N 2.110 122.025 119.914 0.001 0.000 2.485 71 V HA 0.135 4.255 4.120 0.000 0.000 0.287 71 V C 1.978 178.055 176.094 -0.027 0.000 1.022 71 V CA 0.292 62.585 62.300 -0.011 0.000 1.067 71 V CB 0.493 32.312 31.823 -0.007 0.000 0.967 71 V HN 0.597 nan 8.190 nan 0.000 0.479 72 I N 4.025 124.565 120.570 -0.050 0.000 2.151 72 I HA -0.256 3.914 4.170 0.000 0.000 0.243 72 I C 2.613 178.684 176.117 -0.077 0.000 1.080 72 I CA 2.112 63.355 61.300 -0.095 0.000 1.339 72 I CB -0.482 37.449 38.000 -0.115 0.000 1.039 72 I HN 0.905 nan 8.210 nan 0.000 0.409 73 T N -2.361 112.166 114.554 -0.045 0.000 2.915 73 T HA -0.087 4.263 4.350 0.000 0.000 0.269 73 T C 1.907 176.605 174.700 -0.003 0.000 1.071 73 T CA 1.401 63.487 62.100 -0.023 0.000 1.132 73 T CB -0.411 68.446 68.868 -0.019 0.000 0.878 73 T HN 0.230 nan 8.240 nan 0.000 0.479 74 S N 1.557 117.255 115.700 -0.003 0.000 2.368 74 S HA 0.085 4.555 4.470 0.000 0.000 0.224 74 S C 2.428 177.050 174.600 0.036 0.000 1.029 74 S CA 0.977 59.185 58.200 0.013 0.000 0.988 74 S CB -1.052 62.154 63.200 0.010 0.000 0.838 74 S HN 0.753 nan 8.310 nan 0.000 0.462 75 G N 2.052 110.869 108.800 0.028 0.000 2.433 75 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 75 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 75 G C 1.309 176.298 174.900 0.148 0.000 1.186 75 G CA 0.543 45.686 45.100 0.072 0.000 0.779 75 G HN 0.432 nan 8.290 nan 0.000 0.543 76 L N 1.734 123.021 121.223 0.106 0.000 2.127 76 L HA -0.154 4.186 4.340 0.000 0.000 0.211 76 L C 3.281 180.254 176.870 0.172 0.000 1.089 76 L CA 1.509 56.483 54.840 0.224 0.000 0.757 76 L CB -0.450 41.683 42.059 0.124 0.000 0.899 76 L HN 0.464 nan 8.230 nan 0.000 0.434 77 S N -0.197 115.555 115.700 0.088 0.000 2.402 77 S HA -0.107 4.363 4.470 0.000 0.000 0.229 77 S C 1.854 176.493 174.600 0.064 0.000 1.021 77 S CA 0.767 58.990 58.200 0.039 0.000 0.974 77 S CB -0.461 62.749 63.200 0.017 0.000 0.800 77 S HN 0.396 nan 8.310 nan 0.000 0.484 78 I N 0.184 120.825 120.570 0.118 0.000 2.333 78 I HA -0.059 4.111 4.170 0.000 0.000 0.246 78 I C 2.579 178.812 176.117 0.193 0.000 1.106 78 I CA 1.395 62.777 61.300 0.136 0.000 1.411 78 I CB -0.504 37.579 38.000 0.139 0.000 1.082 78 I HN 0.298 nan 8.210 nan 0.000 0.420 79 Y N 2.248 122.620 120.300 0.121 0.000 2.145 79 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 79 Y C 2.074 178.034 175.900 0.100 0.000 1.145 79 Y CA 1.627 59.808 58.100 0.135 0.000 1.148 79 Y CB -0.652 37.972 38.460 0.274 0.000 0.981 79 Y HN 0.170 nan 8.280 nan 0.000 0.507 80 D N -0.661 119.614 120.400 -0.208 0.000 2.178 80 D HA -0.125 4.515 4.640 0.000 0.000 0.202 80 D C 2.111 178.351 176.300 -0.100 0.000 0.974 80 D CA 1.834 55.641 54.000 -0.323 0.000 0.841 80 D CB -0.354 40.306 40.800 -0.233 0.000 0.953 80 D HN 0.407 nan 8.370 nan 0.000 0.478 81 T N 0.608 115.159 114.554 -0.006 0.000 2.821 81 T HA -0.083 4.267 4.350 0.000 0.000 0.267 81 T C 2.089 176.873 174.700 0.140 0.000 1.046 81 T CA 0.741 62.904 62.100 0.105 0.000 1.139 81 T CB -0.099 68.826 68.868 0.095 0.000 0.871 81 T HN 0.133 nan 8.240 nan 0.000 0.454 82 M N 1.348 121.005 119.600 0.094 0.000 2.149 82 M HA -0.098 4.382 4.480 0.000 0.000 0.261 82 M C 1.767 178.106 176.300 0.065 0.000 1.064 82 M CA 1.291 56.646 55.300 0.090 0.000 1.102 82 M CB -0.252 32.418 32.600 0.117 0.000 1.369 82 M HN 0.139 nan 8.290 nan 0.000 0.408 83 N N -0.891 117.829 118.700 0.033 0.000 2.392 83 N HA -0.010 4.730 4.740 0.000 0.000 0.177 83 N C 1.364 176.920 175.510 0.078 0.000 1.066 83 N CA 0.572 53.633 53.050 0.019 0.000 0.895 83 N CB -0.087 38.366 38.487 -0.057 0.000 0.988 83 N HN 0.236 nan 8.380 nan 0.000 0.457 84 F N 3.060 122.973 119.950 -0.062 0.000 2.084 84 F HA 0.077 4.604 4.527 0.000 0.000 0.296 84 F C 1.233 177.018 175.800 -0.025 0.000 1.111 84 F CA 0.298 58.271 58.000 -0.045 0.000 1.224 84 F CB -0.436 38.541 39.000 -0.038 0.000 0.991 84 F HN -0.149 nan 8.300 nan 0.000 0.471 85 I N -0.746 119.790 120.570 -0.056 0.000 3.269 85 I HA 0.129 4.299 4.170 0.000 0.000 0.287 85 I C 1.413 177.458 176.117 -0.120 0.000 1.152 85 I CA -0.552 60.650 61.300 -0.164 0.000 1.263 85 I CB 0.527 38.503 38.000 -0.039 0.000 1.439 85 I HN 0.062 nan 8.210 nan 0.000 0.637 86 R N 0.769 121.199 120.500 -0.117 0.000 2.100 86 R HA 0.204 4.544 4.340 0.000 0.000 0.220 86 R C -1.572 174.701 176.300 -0.045 0.000 1.091 86 R CA 0.034 56.085 56.100 -0.082 0.000 0.986 86 R CB -1.655 28.594 30.300 -0.084 0.000 0.888 86 R HN 0.527 nan 8.270 nan 0.000 0.444 87 P HA -0.026 nan 4.420 nan 0.000 0.267 87 P C -0.849 176.449 177.300 -0.002 0.000 1.200 87 P CA 0.366 63.456 63.100 -0.016 0.000 0.772 87 P CB 0.383 32.076 31.700 -0.011 0.000 0.855 88 D N 0.654 121.057 120.400 0.004 0.000 2.345 88 D HA 0.141 4.781 4.640 0.000 0.000 0.247 88 D C -0.313 176.000 176.300 0.022 0.000 1.108 88 D CA 0.118 54.124 54.000 0.010 0.000 0.894 88 D CB 0.599 41.405 40.800 0.010 0.000 1.203 88 D HN -0.060 nan 8.370 nan 0.000 0.430 89 V N 2.176 122.105 119.914 0.024 0.000 2.294 89 V HA 0.119 4.239 4.120 0.000 0.000 0.272 89 V C 0.518 176.625 176.094 0.021 0.000 1.027 89 V CA -0.579 61.742 62.300 0.035 0.000 0.823 89 V CB 1.089 32.941 31.823 0.048 0.000 1.030 89 V HN 0.491 nan 8.190 nan 0.000 0.457 90 S N 4.522 120.243 115.700 0.034 0.000 2.564 90 S HA 0.443 4.913 4.470 0.000 0.000 0.278 90 S C 0.339 174.941 174.600 0.003 0.000 1.333 90 S CA -0.199 58.023 58.200 0.036 0.000 1.048 90 S CB 0.676 63.957 63.200 0.135 0.000 0.900 90 S HN 0.919 nan 8.310 nan 0.000 0.505 91 T N 2.517 117.051 114.554 -0.033 0.000 2.807 91 T HA 0.711 5.061 4.350 0.000 0.000 0.279 91 T C -0.756 173.925 174.700 -0.031 0.000 0.993 91 T CA -0.770 61.297 62.100 -0.055 0.000 0.970 91 T CB 0.734 69.566 68.868 -0.062 0.000 0.950 91 T HN 0.391 nan 8.240 nan 0.000 0.441 92 I N 2.326 122.815 120.570 -0.134 0.000 2.468 92 I HA 0.379 4.550 4.170 0.000 0.000 0.285 92 I C 0.058 176.150 176.117 -0.042 0.000 1.039 92 I CA -0.756 60.474 61.300 -0.118 0.000 1.074 92 I CB 1.566 39.275 38.000 -0.485 0.000 1.228 92 I HN 0.903 nan 8.210 nan 0.000 0.436 93 C N 8.688 128.009 119.300 0.036 0.000 2.415 93 C HA 0.813 5.273 4.460 0.000 0.000 0.369 93 C C 0.148 175.196 174.990 0.097 0.000 1.279 93 C CA -0.500 58.555 59.018 0.061 0.000 1.886 93 C CB -1.167 26.600 27.740 0.046 0.000 2.468 93 C HN 0.752 nan 8.230 nan 0.000 0.553 94 I N 5.116 125.759 120.570 0.122 0.000 2.533 94 I HA 0.777 4.947 4.170 0.000 0.000 0.290 94 I C 0.510 176.690 176.117 0.105 0.000 1.056 94 I CA 0.263 61.642 61.300 0.133 0.000 1.057 94 I CB 1.727 39.837 38.000 0.184 0.000 1.240 94 I HN 0.980 nan 8.210 nan 0.000 0.423 95 G N 5.273 114.129 108.800 0.093 0.000 4.886 95 G HA2 -0.268 3.692 3.960 0.000 0.000 0.305 95 G HA3 -0.268 3.692 3.960 0.000 0.000 0.305 95 G C -0.089 174.855 174.900 0.073 0.000 1.483 95 G CA 0.746 45.892 45.100 0.077 0.000 1.029 95 G HN 1.288 nan 8.290 nan 0.000 0.746 96 Q N -1.089 118.751 119.800 0.067 0.000 2.630 96 Q HA 0.713 5.053 4.340 0.000 0.000 0.295 96 Q C -1.106 174.921 176.000 0.045 0.000 0.944 96 Q CA -0.379 55.459 55.803 0.058 0.000 0.766 96 Q CB 1.683 30.459 28.738 0.064 0.000 1.471 96 Q HN 2.114 nan 8.270 nan 0.000 0.416 97 A N 0.600 123.435 122.820 0.025 0.000 2.679 97 A HA 0.788 5.108 4.320 0.000 0.000 0.288 97 A C -1.142 176.425 177.584 -0.028 0.000 1.160 97 A CA 0.018 52.062 52.037 0.011 0.000 0.763 97 A CB 0.934 19.942 19.000 0.013 0.000 1.270 97 A HN 0.902 nan 8.150 nan 0.000 0.417 98 A N 1.750 124.542 122.820 -0.046 0.000 2.337 98 A HA 0.940 5.260 4.320 0.000 0.000 0.329 98 A C 1.035 178.522 177.584 -0.162 0.000 1.146 98 A CA 0.407 52.363 52.037 -0.134 0.000 0.800 98 A CB 0.637 19.562 19.000 -0.126 0.000 1.220 98 A HN 2.782 nan 8.150 nan 0.000 0.472 99 A N 1.288 123.930 122.820 -0.296 0.000 5.251 99 A HA -0.360 3.960 4.320 0.000 0.000 0.334 99 A C 1.713 179.269 177.584 -0.047 0.000 1.764 99 A CA 2.808 54.680 52.037 -0.274 0.000 0.708 99 A CB -1.791 16.992 19.000 -0.362 0.000 1.420 99 A HN 1.860 nan 8.150 nan 0.000 0.394 100 M N 0.444 120.039 119.600 -0.007 0.000 2.195 100 M HA -0.018 4.462 4.480 0.000 0.000 0.260 100 M C 1.940 178.300 176.300 0.099 0.000 1.066 100 M CA 2.753 58.077 55.300 0.039 0.000 1.089 100 M CB -1.039 31.563 32.600 0.003 0.000 1.377 100 M HN 0.966 nan 8.290 nan 0.000 0.411 101 G N -1.326 107.502 108.800 0.047 0.000 2.408 101 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 101 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 101 G C 1.507 176.435 174.900 0.046 0.000 1.150 101 G CA 0.797 45.926 45.100 0.050 0.000 0.776 101 G HN 0.627 nan 8.290 nan 0.000 0.542 102 A N 0.172 123.008 122.820 0.027 0.000 1.968 102 A HA 0.196 4.516 4.320 0.000 0.000 0.217 102 A C 2.060 179.664 177.584 0.033 0.000 1.169 102 A CA 1.171 53.214 52.037 0.010 0.000 0.638 102 A CB -0.427 18.558 19.000 -0.025 0.000 0.812 102 A HN 0.353 nan 8.150 nan 0.000 0.446 103 F N 0.724 120.631 119.950 -0.072 0.000 2.051 103 F HA -0.156 4.371 4.527 0.000 0.000 0.296 103 F C 1.925 177.658 175.800 -0.111 0.000 1.122 103 F CA 1.872 59.812 58.000 -0.100 0.000 1.201 103 F CB -0.329 38.607 39.000 -0.106 0.000 0.978 103 F HN 0.137 nan 8.300 nan 0.000 0.472 104 L N -0.323 120.952 121.223 0.087 0.000 2.079 104 L HA -0.225 4.115 4.340 0.000 0.000 0.210 104 L C 2.446 179.276 176.870 -0.068 0.000 1.081 104 L CA 1.039 55.887 54.840 0.013 0.000 0.752 104 L CB -0.828 41.303 42.059 0.120 0.000 0.896 104 L HN 0.312 nan 8.230 nan 0.000 0.433 105 L N 0.120 121.313 121.223 -0.050 0.000 2.012 105 L HA -0.234 4.106 4.340 0.000 0.000 0.210 105 L C 2.769 179.569 176.870 -0.117 0.000 1.073 105 L CA 2.314 57.117 54.840 -0.061 0.000 0.748 105 L CB -0.614 41.424 42.059 -0.036 0.000 0.891 105 L HN 0.370 nan 8.230 nan 0.000 0.431 106 S N -2.546 113.055 115.700 -0.165 0.000 2.507 106 S HA -0.149 4.321 4.470 0.000 0.000 0.235 106 S C 1.823 176.272 174.600 -0.251 0.000 0.988 106 S CA 0.841 58.922 58.200 -0.198 0.000 0.944 106 S CB -1.410 61.664 63.200 -0.210 0.000 0.762 106 S HN 0.547 nan 8.310 nan 0.000 0.526 107 C N 1.949 121.073 119.300 -0.294 0.000 2.626 107 C HA 0.415 4.875 4.460 0.000 0.000 0.266 107 C C 1.821 176.770 174.990 -0.069 0.000 1.317 107 C CA -0.761 58.122 59.018 -0.225 0.000 1.716 107 C CB -1.816 25.763 27.740 -0.268 0.000 1.819 107 C HN 0.729 nan 8.230 nan 0.000 0.578 108 G N 0.618 109.365 108.800 -0.089 0.000 2.690 108 G HA2 0.409 4.369 3.960 0.000 0.000 0.239 108 G HA3 0.409 4.369 3.960 0.000 0.000 0.239 108 G C 0.240 175.096 174.900 -0.073 0.000 1.233 108 G CA 0.225 45.284 45.100 -0.067 0.000 0.847 108 G HN 0.649 nan 8.290 nan 0.000 0.588 109 A N 1.343 124.130 122.820 -0.055 0.000 2.546 109 A HA 0.295 4.615 4.320 0.000 0.000 0.243 109 A C 0.904 178.432 177.584 -0.093 0.000 1.063 109 A CA -0.037 51.969 52.037 -0.052 0.000 0.757 109 A CB 0.170 19.152 19.000 -0.030 0.000 0.991 109 A HN 0.527 nan 8.150 nan 0.000 0.503 110 K N 1.308 121.662 120.400 -0.076 0.000 2.530 110 K HA 0.123 4.443 4.320 0.000 0.000 0.280 110 K C 1.383 177.919 176.600 -0.106 0.000 1.004 110 K CA 1.472 57.705 56.287 -0.090 0.000 1.071 110 K CB -0.036 32.428 32.500 -0.060 0.000 0.876 110 K HN 1.682 nan 8.250 nan 0.000 0.487 111 G N 3.009 111.720 108.800 -0.148 0.000 2.179 111 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 111 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 111 G C 0.443 175.180 174.900 -0.271 0.000 0.977 111 G CA 0.542 45.550 45.100 -0.153 0.000 0.641 111 G HN 0.585 nan 8.290 nan 0.000 0.533 112 K N -0.227 119.942 120.400 -0.386 0.000 2.592 112 K HA 0.219 4.539 4.320 0.000 0.000 0.203 112 K C 0.511 176.537 176.600 -0.956 0.000 1.070 112 K CA -0.442 55.476 56.287 -0.615 0.000 1.062 112 K CB 0.809 33.239 32.500 -0.117 0.000 0.814 112 K HN 0.240 nan 8.250 nan 0.000 0.502 113 R N 0.925 120.905 120.500 -0.866 0.000 2.198 113 R HA 0.351 4.691 4.340 0.000 0.000 0.339 113 R C -0.781 175.101 176.300 -0.696 0.000 1.020 113 R CA -0.190 55.568 56.100 -0.570 0.000 0.864 113 R CB 0.374 30.491 30.300 -0.305 0.000 1.105 113 R HN -0.091 nan 8.270 nan 0.000 0.463 114 F N -0.138 119.773 119.950 -0.065 0.000 2.639 114 F HA 0.629 5.156 4.527 0.000 0.000 0.339 114 F C 0.472 176.242 175.800 -0.051 0.000 1.071 114 F CA -1.007 56.959 58.000 -0.057 0.000 0.994 114 F CB 1.995 40.953 39.000 -0.069 0.000 1.341 114 F HN 0.287 nan 8.300 nan 0.000 0.498 115 S N 0.433 116.258 115.700 0.208 0.000 2.542 115 S HA 0.594 5.064 4.470 0.000 0.000 0.276 115 S C -1.340 173.316 174.600 0.094 0.000 1.148 115 S CA -0.748 57.518 58.200 0.110 0.000 0.886 115 S CB 0.660 63.900 63.200 0.067 0.000 1.109 115 S HN 0.604 nan 8.310 nan 0.000 0.458 116 L N 4.310 125.585 121.223 0.087 0.000 2.466 116 L HA 0.321 4.661 4.340 0.000 0.000 0.257 116 L C -1.317 175.585 176.870 0.054 0.000 1.189 116 L CA -1.954 52.935 54.840 0.082 0.000 0.813 116 L CB 0.295 42.421 42.059 0.112 0.000 1.118 116 L HN 0.536 nan 8.230 nan 0.000 0.471 117 P HA -0.203 nan 4.420 nan 0.000 0.217 117 P C 0.420 177.552 177.300 -0.280 0.000 1.162 117 P CA 1.780 64.802 63.100 -0.130 0.000 0.901 117 P CB 0.060 31.695 31.700 -0.109 0.000 0.793 118 H N -2.431 116.654 119.070 0.026 0.000 2.507 118 H HA 0.325 4.881 4.556 0.000 0.000 0.294 118 H C 0.209 175.552 175.328 0.025 0.000 1.064 118 H CA -0.271 55.789 56.048 0.021 0.000 1.138 118 H CB -0.518 29.254 29.762 0.016 0.000 1.515 118 H HN -0.016 nan 8.280 nan 0.000 0.547 119 S N 1.584 117.344 115.700 0.100 0.000 2.585 119 S HA 0.281 4.752 4.470 0.000 0.000 0.273 119 S C 0.639 175.272 174.600 0.056 0.000 1.339 119 S CA -0.771 57.478 58.200 0.081 0.000 1.028 119 S CB 0.782 64.025 63.200 0.071 0.000 0.906 119 S HN 0.612 nan 8.310 nan 0.000 0.528 120 R N 0.477 121.013 120.500 0.059 0.000 2.711 120 R HA 0.747 5.087 4.340 0.000 0.000 0.284 120 R C -1.651 174.671 176.300 0.037 0.000 0.968 120 R CA -0.731 55.402 56.100 0.055 0.000 0.924 120 R CB 0.580 30.937 30.300 0.095 0.000 1.162 120 R HN 0.366 nan 8.270 nan 0.000 0.465 121 I N 3.046 123.618 120.570 0.002 0.000 2.465 121 I HA 0.442 4.612 4.170 0.000 0.000 0.291 121 I C -0.429 175.620 176.117 -0.113 0.000 1.014 121 I CA -0.742 60.533 61.300 -0.041 0.000 1.093 121 I CB 2.023 39.999 38.000 -0.039 0.000 1.267 121 I HN 0.653 nan 8.210 nan 0.000 0.431 122 M N 7.985 127.473 119.600 -0.187 0.000 2.386 122 M HA 0.638 5.118 4.480 0.000 0.000 0.293 122 M C -1.818 174.305 176.300 -0.294 0.000 1.120 122 M CA -0.604 54.475 55.300 -0.367 0.000 0.909 122 M CB 2.202 34.340 32.600 -0.770 0.000 1.661 122 M HN 0.605 nan 8.290 nan 0.000 0.452 123 I N 2.141 122.593 120.570 -0.196 0.000 2.689 123 I HA 0.770 4.940 4.170 0.000 0.000 0.299 123 I C -1.116 174.979 176.117 -0.038 0.000 1.059 123 I CA -0.571 60.657 61.300 -0.120 0.000 1.055 123 I CB 2.503 40.499 38.000 -0.006 0.000 1.243 123 I HN 0.924 nan 8.210 nan 0.000 0.425 124 H N 1.993 121.039 119.070 -0.040 0.000 2.967 124 H HA 0.365 4.921 4.556 0.000 0.000 0.318 124 H C -1.736 173.570 175.328 -0.036 0.000 1.375 124 H CA -1.226 54.798 56.048 -0.040 0.000 1.132 124 H CB 1.278 31.011 29.762 -0.047 0.000 1.848 124 H HN 0.798 nan 8.280 nan 0.000 0.524 125 Q N 0.382 120.219 119.800 0.062 0.000 2.471 125 Q HA 0.424 4.764 4.340 0.000 0.000 0.223 125 Q C -2.554 173.375 176.000 -0.118 0.000 1.045 125 Q CA -1.783 54.005 55.803 -0.025 0.000 0.956 125 Q CB 0.133 28.838 28.738 -0.055 0.000 1.249 125 Q HN 0.330 nan 8.270 nan 0.000 0.549 126 P HA 0.062 nan 4.420 nan 0.000 0.269 126 P C -1.055 176.160 177.300 -0.141 0.000 1.209 126 P CA 0.131 63.173 63.100 -0.097 0.000 0.776 126 P CB 0.472 32.131 31.700 -0.069 0.000 0.876 127 L N 1.379 122.526 121.223 -0.127 0.000 2.322 127 L HA 0.895 5.235 4.340 0.000 0.000 0.269 127 L C 0.875 177.707 176.870 -0.063 0.000 1.012 127 L CA -0.165 54.607 54.840 -0.112 0.000 0.815 127 L CB 2.019 44.010 42.059 -0.114 0.000 1.295 127 L HN 0.602 nan 8.230 nan 0.000 0.438 128 G N -0.202 108.568 108.800 -0.050 0.000 2.325 128 G HA2 0.570 4.530 3.960 0.000 0.000 0.295 128 G HA3 0.570 4.530 3.960 0.000 0.000 0.295 128 G C -1.580 173.303 174.900 -0.028 0.000 1.274 128 G CA 0.046 45.125 45.100 -0.035 0.000 0.857 128 G HN 0.901 nan 8.290 nan 0.000 0.499 129 G N -1.730 107.057 108.800 -0.023 0.000 2.677 129 G HA2 0.942 4.902 3.960 0.000 0.000 0.291 129 G HA3 0.942 4.902 3.960 0.000 0.000 0.291 129 G C -1.169 173.722 174.900 -0.016 0.000 1.435 129 G CA 0.389 45.478 45.100 -0.018 0.000 0.826 129 G HN 2.037 nan 8.290 nan 0.000 0.491 130 A N 0.209 123.020 122.820 -0.014 0.000 2.517 130 A HA 0.852 5.172 4.320 0.000 0.000 0.297 130 A C -0.842 176.736 177.584 -0.010 0.000 1.050 130 A CA -0.474 51.556 52.037 -0.012 0.000 0.694 130 A CB 1.850 20.842 19.000 -0.013 0.000 1.277 130 A HN 0.663 nan 8.150 nan 0.000 0.400 131 Q N 0.106 119.900 119.800 -0.009 0.000 2.456 131 Q HA 0.734 5.074 4.340 0.000 0.000 0.283 131 Q C 0.153 176.148 176.000 -0.007 0.000 1.084 131 Q CA -0.128 55.670 55.803 -0.007 0.000 0.801 131 Q CB 2.746 31.480 28.738 -0.007 0.000 1.434 131 Q HN 2.225 nan 8.270 nan 0.000 0.419 132 G N 0.555 109.352 108.800 -0.006 0.000 2.341 132 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 132 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 132 G C -1.234 173.663 174.900 -0.005 0.000 1.231 132 G CA -0.924 44.173 45.100 -0.006 0.000 1.155 132 G HN 0.476 nan 8.290 nan 0.000 0.529 133 Q N 0.285 120.082 119.800 -0.005 0.000 2.373 133 Q HA 0.495 4.835 4.340 0.000 0.000 0.255 133 Q C 1.755 177.751 176.000 -0.005 0.000 0.980 133 Q CA 0.152 55.952 55.803 -0.005 0.000 0.882 133 Q CB 1.358 30.093 28.738 -0.005 0.000 1.249 133 Q HN 1.223 nan 8.270 nan 0.000 0.438 134 A N 2.222 125.039 122.820 -0.005 0.000 1.971 134 A HA -0.264 4.056 4.320 0.000 0.000 0.222 134 A C 2.133 179.713 177.584 -0.006 0.000 1.182 134 A CA 2.371 54.404 52.037 -0.006 0.000 0.649 134 A CB -0.548 18.449 19.000 -0.005 0.000 0.818 134 A HN 0.749 nan 8.150 nan 0.000 0.458 135 S N -0.072 115.624 115.700 -0.005 0.000 2.359 135 S HA -0.165 4.305 4.470 0.000 0.000 0.224 135 S C 1.666 176.262 174.600 -0.006 0.000 1.035 135 S CA 1.435 59.632 58.200 -0.006 0.000 1.018 135 S CB -0.459 62.738 63.200 -0.005 0.000 0.876 135 S HN 0.665 nan 8.310 nan 0.000 0.448 136 D N 1.251 121.647 120.400 -0.006 0.000 2.117 136 D HA -0.029 4.611 4.640 0.000 0.000 0.197 136 D C 1.889 178.184 176.300 -0.008 0.000 0.987 136 D CA 0.858 54.854 54.000 -0.007 0.000 0.829 136 D CB -0.345 40.450 40.800 -0.007 0.000 0.961 136 D HN 0.363 nan 8.370 nan 0.000 0.460 137 I N 1.110 121.675 120.570 -0.008 0.000 2.361 137 I HA -0.232 3.938 4.170 0.000 0.000 0.251 137 I C 2.528 178.639 176.117 -0.010 0.000 1.133 137 I CA 1.021 62.316 61.300 -0.009 0.000 1.413 137 I CB -0.182 37.813 38.000 -0.009 0.000 1.073 137 I HN 0.021 nan 8.210 nan 0.000 0.424 138 E N 1.597 121.791 120.200 -0.009 0.000 2.072 138 E HA -0.181 4.169 4.350 0.000 0.000 0.190 138 E C 2.343 178.938 176.600 -0.010 0.000 0.982 138 E CA 0.981 57.375 56.400 -0.009 0.000 0.803 138 E CB 0.044 29.740 29.700 -0.008 0.000 0.755 138 E HN 0.450 nan 8.360 nan 0.000 0.453 139 I N 0.927 121.491 120.570 -0.009 0.000 2.226 139 I HA -0.270 3.900 4.170 0.000 0.000 0.245 139 I C 2.373 178.483 176.117 -0.011 0.000 1.100 139 I CA 0.940 62.234 61.300 -0.009 0.000 1.374 139 I CB -0.168 37.827 38.000 -0.009 0.000 1.057 139 I HN 0.220 nan 8.210 nan 0.000 0.413 140 I N -0.212 120.351 120.570 -0.012 0.000 2.252 140 I HA -0.302 3.868 4.170 0.000 0.000 0.245 140 I C 2.798 178.905 176.117 -0.016 0.000 1.102 140 I CA 1.346 62.638 61.300 -0.014 0.000 1.385 140 I CB -0.326 37.666 38.000 -0.014 0.000 1.064 140 I HN 0.223 nan 8.210 nan 0.000 0.414 141 S N 1.275 116.966 115.700 -0.016 0.000 2.353 141 S HA -0.218 4.252 4.470 0.000 0.000 0.222 141 S C 1.907 176.496 174.600 -0.017 0.000 1.035 141 S CA 1.904 60.094 58.200 -0.017 0.000 1.025 141 S CB -0.321 62.870 63.200 -0.015 0.000 0.902 141 S HN 0.404 nan 8.310 nan 0.000 0.440 142 N N 1.179 119.870 118.700 -0.014 0.000 2.149 142 N HA -0.123 4.617 4.740 0.000 0.000 0.188 142 N C 1.745 177.246 175.510 -0.015 0.000 1.019 142 N CA 1.495 54.537 53.050 -0.013 0.000 0.857 142 N CB -0.674 37.807 38.487 -0.011 0.000 0.997 142 N HN 0.605 nan 8.380 nan 0.000 0.426 143 E N 1.318 121.509 120.200 -0.016 0.000 2.072 143 E HA -0.042 4.308 4.350 0.000 0.000 0.191 143 E C 1.925 178.512 176.600 -0.022 0.000 0.985 143 E CA 0.605 56.995 56.400 -0.017 0.000 0.801 143 E CB -0.380 29.310 29.700 -0.017 0.000 0.750 143 E HN 0.427 nan 8.360 nan 0.000 0.452 144 I N -0.258 120.297 120.570 -0.025 0.000 2.315 144 I HA -0.187 3.983 4.170 0.000 0.000 0.248 144 I C 1.852 177.950 176.117 -0.031 0.000 1.117 144 I CA 0.834 62.114 61.300 -0.032 0.000 1.404 144 I CB 0.050 38.029 38.000 -0.034 0.000 1.071 144 I HN 0.183 nan 8.210 nan 0.000 0.419 145 L N 0.474 121.682 121.223 -0.025 0.000 2.141 145 L HA -0.183 4.157 4.340 0.000 0.000 0.209 145 L C 2.751 179.609 176.870 -0.019 0.000 1.094 145 L CA 1.006 55.833 54.840 -0.023 0.000 0.763 145 L CB -0.624 41.424 42.059 -0.018 0.000 0.908 145 L HN 0.266 nan 8.230 nan 0.000 0.437 146 R N 0.627 121.116 120.500 -0.018 0.000 2.066 146 R HA -0.140 4.200 4.340 0.000 0.000 0.232 146 R C 2.291 178.580 176.300 -0.018 0.000 1.131 146 R CA 1.308 57.400 56.100 -0.013 0.000 0.955 146 R CB -0.175 30.118 30.300 -0.011 0.000 0.851 146 R HN 0.323 nan 8.270 nan 0.000 0.432 147 L N 0.820 122.025 121.223 -0.029 0.000 2.141 147 L HA -0.149 4.191 4.340 0.000 0.000 0.209 147 L C 2.695 179.534 176.870 -0.052 0.000 1.094 147 L CA 1.259 56.072 54.840 -0.046 0.000 0.763 147 L CB -0.401 41.623 42.059 -0.058 0.000 0.908 147 L HN 0.249 nan 8.230 nan 0.000 0.437 148 K N 0.528 120.905 120.400 -0.040 0.000 1.985 148 K HA -0.152 4.168 4.320 0.000 0.000 0.210 148 K C 2.089 178.678 176.600 -0.018 0.000 1.047 148 K CA 1.569 57.836 56.287 -0.034 0.000 0.932 148 K CB -0.392 32.090 32.500 -0.030 0.000 0.716 148 K HN 0.272 nan 8.250 nan 0.000 0.439 149 G N 1.619 110.413 108.800 -0.011 0.000 2.442 149 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 149 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 149 G C 1.439 176.347 174.900 0.014 0.000 1.141 149 G CA 0.915 46.016 45.100 0.001 0.000 0.763 149 G HN 0.328 nan 8.290 nan 0.000 0.554 150 L N 0.259 121.489 121.223 0.011 0.000 2.046 150 L HA 0.008 4.348 4.340 0.000 0.000 0.208 150 L C 2.759 179.662 176.870 0.055 0.000 1.077 150 L CA 1.611 56.471 54.840 0.033 0.000 0.747 150 L CB -0.268 41.803 42.059 0.021 0.000 0.896 150 L HN 0.105 nan 8.230 nan 0.000 0.432 151 M N -0.621 118.982 119.600 0.005 0.000 2.077 151 M HA -0.169 4.311 4.480 0.000 0.000 0.261 151 M C 2.112 178.484 176.300 0.120 0.000 1.070 151 M CA 1.422 56.742 55.300 0.032 0.000 1.125 151 M CB -1.545 31.012 32.600 -0.072 0.000 1.339 151 M HN 0.341 nan 8.290 nan 0.000 0.409 152 N N 1.068 119.803 118.700 0.059 0.000 2.061 152 N HA -0.134 4.606 4.740 0.000 0.000 0.193 152 N C 1.862 177.404 175.510 0.052 0.000 1.030 152 N CA 2.082 55.162 53.050 0.051 0.000 0.856 152 N CB -0.624 37.876 38.487 0.021 0.000 1.023 152 N HN 0.460 nan 8.380 nan 0.000 0.424 153 S N 1.011 116.742 115.700 0.051 0.000 2.356 153 S HA -0.038 4.432 4.470 0.000 0.000 0.223 153 S C 2.141 176.771 174.600 0.050 0.000 1.032 153 S CA 0.806 59.032 58.200 0.043 0.000 1.005 153 S CB -0.778 62.448 63.200 0.043 0.000 0.867 153 S HN 0.280 nan 8.310 nan 0.000 0.449 154 I N 0.714 121.338 120.570 0.090 0.000 2.454 154 I HA -0.091 4.079 4.170 0.000 0.000 0.254 154 I C 2.264 178.362 176.117 -0.032 0.000 1.156 154 I CA 0.666 61.998 61.300 0.053 0.000 1.433 154 I CB -0.341 37.729 38.000 0.117 0.000 1.082 154 I HN 0.246 nan 8.210 nan 0.000 0.432 155 L N 0.731 121.975 121.223 0.034 0.000 2.131 155 L HA -0.024 4.316 4.340 0.000 0.000 0.206 155 L C 2.635 179.500 176.870 -0.008 0.000 1.087 155 L CA 1.822 56.666 54.840 0.007 0.000 0.767 155 L CB -0.904 41.211 42.059 0.093 0.000 0.917 155 L HN 0.157 nan 8.230 nan 0.000 0.441 156 A N -1.352 121.467 122.820 -0.002 0.000 1.930 156 A HA -0.259 4.061 4.320 0.000 0.000 0.217 156 A C 2.275 179.831 177.584 -0.046 0.000 1.175 156 A CA 1.726 53.746 52.037 -0.029 0.000 0.627 156 A CB -0.525 18.464 19.000 -0.019 0.000 0.815 156 A HN 0.550 nan 8.150 nan 0.000 0.443 157 Q N -0.320 119.459 119.800 -0.034 0.000 2.083 157 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 157 Q C 1.387 177.352 176.000 -0.059 0.000 0.969 157 Q CA 1.596 57.377 55.803 -0.038 0.000 0.838 157 Q CB -0.148 28.581 28.738 -0.016 0.000 0.900 157 Q HN 0.630 nan 8.270 nan 0.000 0.436 158 N N 0.119 118.769 118.700 -0.084 0.000 2.396 158 N HA -0.093 4.647 4.740 0.000 0.000 0.180 158 N C 1.641 177.098 175.510 -0.088 0.000 1.028 158 N CA 1.441 54.428 53.050 -0.104 0.000 0.893 158 N CB 0.061 38.445 38.487 -0.172 0.000 0.967 158 N HN 0.341 nan 8.380 nan 0.000 0.440 159 S N -2.007 113.644 115.700 -0.083 0.000 2.497 159 S HA 0.341 4.811 4.470 0.000 0.000 0.218 159 S C 1.507 176.025 174.600 -0.137 0.000 1.023 159 S CA 0.594 58.735 58.200 -0.098 0.000 0.913 159 S CB 0.702 63.842 63.200 -0.099 0.000 0.800 159 S HN 0.332 nan 8.310 nan 0.000 0.505 160 G N 0.766 109.494 108.800 -0.120 0.000 2.213 160 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 160 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 160 G C 0.010 174.825 174.900 -0.142 0.000 0.991 160 G CA 0.003 45.034 45.100 -0.115 0.000 0.629 160 G HN 0.503 nan 8.290 nan 0.000 0.517 161 Q N 1.205 120.884 119.800 -0.203 0.000 2.443 161 Q HA 0.522 4.862 4.340 0.000 0.000 0.232 161 Q C 0.975 176.903 176.000 -0.120 0.000 1.026 161 Q CA 0.572 56.245 55.803 -0.218 0.000 0.924 161 Q CB 1.166 29.698 28.738 -0.342 0.000 1.256 161 Q HN 0.844 nan 8.270 nan 0.000 0.519 162 S N -0.112 115.532 115.700 -0.094 0.000 2.617 162 S HA 0.153 4.623 4.470 0.000 0.000 0.269 162 S C 1.026 175.600 174.600 -0.044 0.000 1.292 162 S CA -0.726 57.439 58.200 -0.057 0.000 1.010 162 S CB 0.679 63.852 63.200 -0.046 0.000 0.944 162 S HN 0.590 nan 8.310 nan 0.000 0.536 163 L N 0.693 121.899 121.223 -0.028 0.000 2.079 163 L HA -0.048 4.292 4.340 0.000 0.000 0.210 163 L C 2.414 179.272 176.870 -0.020 0.000 1.081 163 L CA 2.274 57.104 54.840 -0.017 0.000 0.752 163 L CB -1.155 40.898 42.059 -0.010 0.000 0.896 163 L HN 0.954 nan 8.230 nan 0.000 0.433 164 E N -0.744 119.442 120.200 -0.024 0.000 2.058 164 E HA -0.236 4.114 4.350 0.000 0.000 0.194 164 E C 2.187 178.769 176.600 -0.030 0.000 0.997 164 E CA 1.408 57.794 56.400 -0.024 0.000 0.801 164 E CB -0.244 29.443 29.700 -0.022 0.000 0.746 164 E HN 0.514 nan 8.360 nan 0.000 0.450 165 Q N -0.178 119.601 119.800 -0.036 0.000 2.020 165 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 165 Q C 2.207 178.185 176.000 -0.035 0.000 0.982 165 Q CA 1.017 56.799 55.803 -0.036 0.000 0.838 165 Q CB -0.359 28.349 28.738 -0.049 0.000 0.899 165 Q HN 0.355 nan 8.270 nan 0.000 0.423 166 I N 0.773 121.334 120.570 -0.016 0.000 2.118 166 I HA -0.273 3.897 4.170 0.000 0.000 0.241 166 I C 2.321 178.412 176.117 -0.043 0.000 1.070 166 I CA 1.534 62.834 61.300 -0.001 0.000 1.327 166 I CB -1.686 36.327 38.000 0.021 0.000 1.034 166 I HN 0.066 nan 8.210 nan 0.000 0.405 167 A N 0.455 123.255 122.820 -0.033 0.000 1.908 167 A HA -0.284 4.036 4.320 0.000 0.000 0.218 167 A C 2.482 180.033 177.584 -0.055 0.000 1.181 167 A CA 2.276 54.292 52.037 -0.035 0.000 0.627 167 A CB -0.621 18.365 19.000 -0.024 0.000 0.818 167 A HN 0.453 nan 8.150 nan 0.000 0.445 168 K N -0.724 119.636 120.400 -0.067 0.000 2.025 168 K HA -0.159 4.161 4.320 0.000 0.000 0.207 168 K C 1.295 177.807 176.600 -0.147 0.000 1.049 168 K CA 1.577 57.817 56.287 -0.078 0.000 0.933 168 K CB -0.168 32.297 32.500 -0.060 0.000 0.714 168 K HN 0.336 nan 8.250 nan 0.000 0.438 169 D N -0.050 120.190 120.400 -0.266 0.000 2.219 169 D HA -0.104 4.536 4.640 0.000 0.000 0.205 169 D C 1.526 177.551 176.300 -0.457 0.000 0.970 169 D CA 1.595 55.221 54.000 -0.624 0.000 0.851 169 D CB -0.043 40.116 40.800 -1.068 0.000 0.943 169 D HN 0.462 nan 8.370 nan 0.000 0.488 170 T N -2.416 112.012 114.554 -0.211 0.000 3.122 170 T HA 0.023 4.373 4.350 0.000 0.000 0.250 170 T C 1.248 175.938 174.700 -0.016 0.000 1.067 170 T CA 0.084 62.144 62.100 -0.067 0.000 0.966 170 T CB 0.298 69.158 68.868 -0.014 0.000 1.002 170 T HN -0.121 nan 8.240 nan 0.000 0.542 171 D N 1.333 121.710 120.400 -0.038 0.000 2.182 171 D HA -0.055 4.585 4.640 0.000 0.000 0.201 171 D C 1.007 177.310 176.300 0.006 0.000 0.986 171 D CA 0.932 54.921 54.000 -0.017 0.000 0.847 171 D CB 0.324 41.113 40.800 -0.019 0.000 0.942 171 D HN 0.394 nan 8.370 nan 0.000 0.467 172 R N -0.394 120.130 120.500 0.041 0.000 2.855 172 R HA 0.251 4.591 4.340 0.000 0.000 0.266 172 R C -1.321 175.063 176.300 0.140 0.000 1.034 172 R CA -0.927 55.220 56.100 0.079 0.000 0.944 172 R CB 1.074 31.425 30.300 0.085 0.000 1.219 172 R HN -0.039 nan 8.270 nan 0.000 0.474 173 D N 1.329 121.826 120.400 0.162 0.000 2.586 173 D HA -0.089 4.551 4.640 0.000 0.000 0.234 173 D C -0.930 175.447 176.300 0.128 0.000 1.132 173 D CA 1.118 55.184 54.000 0.110 0.000 0.860 173 D CB 0.095 40.985 40.800 0.150 0.000 1.159 173 D HN 0.153 nan 8.370 nan 0.000 0.490 174 F N 4.017 123.845 119.950 -0.205 0.000 2.359 174 F HA 0.278 4.805 4.527 0.000 0.000 0.370 174 F C -1.132 174.511 175.800 -0.262 0.000 1.077 174 F CA -0.891 57.012 58.000 -0.162 0.000 1.136 174 F CB 0.047 38.947 39.000 -0.167 0.000 1.387 174 F HN 0.201 nan 8.300 nan 0.000 0.468 175 Y N 5.968 126.097 120.300 -0.285 0.000 2.301 175 Y HA 0.621 5.171 4.550 0.000 0.000 0.325 175 Y C 0.420 176.075 175.900 -0.409 0.000 1.203 175 Y CA -0.465 57.475 58.100 -0.266 0.000 1.255 175 Y CB 1.341 39.706 38.460 -0.157 0.000 1.232 175 Y HN 0.543 nan 8.280 nan 0.000 0.501 176 M N 0.267 119.789 119.600 -0.130 0.000 2.490 176 M HA 0.522 5.002 4.480 0.000 0.000 0.286 176 M C -1.105 175.152 176.300 -0.071 0.000 1.185 176 M CA -0.966 54.232 55.300 -0.171 0.000 0.912 176 M CB 1.876 34.301 32.600 -0.292 0.000 1.744 176 M HN 0.519 nan 8.290 nan 0.000 0.494 177 S N 1.643 117.307 115.700 -0.059 0.000 2.608 177 S HA 0.630 5.100 4.470 0.000 0.000 0.261 177 S C 1.179 175.762 174.600 -0.029 0.000 1.314 177 S CA -0.052 58.127 58.200 -0.034 0.000 0.992 177 S CB 1.167 64.343 63.200 -0.040 0.000 0.935 177 S HN 1.066 nan 8.310 nan 0.000 0.564 178 A N 1.472 124.278 122.820 -0.023 0.000 1.908 178 A HA -0.112 4.208 4.320 0.000 0.000 0.218 178 A C 2.249 179.830 177.584 -0.006 0.000 1.181 178 A CA 1.406 53.437 52.037 -0.010 0.000 0.627 178 A CB -0.832 18.162 19.000 -0.010 0.000 0.818 178 A HN 0.767 nan 8.150 nan 0.000 0.445 179 K N -0.005 120.384 120.400 -0.019 0.000 2.001 179 K HA -0.188 4.132 4.320 0.000 0.000 0.214 179 K C 1.852 178.459 176.600 0.011 0.000 1.050 179 K CA 1.923 58.206 56.287 -0.007 0.000 0.934 179 K CB -0.662 31.826 32.500 -0.018 0.000 0.718 179 K HN 0.732 nan 8.250 nan 0.000 0.443 180 E N 0.434 120.635 120.200 0.001 0.000 2.085 180 E HA -0.176 4.174 4.350 0.000 0.000 0.194 180 E C 1.943 178.578 176.600 0.059 0.000 0.994 180 E CA 1.159 57.570 56.400 0.018 0.000 0.801 180 E CB -0.170 29.510 29.700 -0.034 0.000 0.743 180 E HN 0.333 nan 8.360 nan 0.000 0.453 181 A N 1.405 124.243 122.820 0.030 0.000 2.070 181 A HA -0.179 4.141 4.320 0.000 0.000 0.220 181 A C 2.060 179.700 177.584 0.093 0.000 1.159 181 A CA 1.046 53.120 52.037 0.062 0.000 0.656 181 A CB -0.181 18.829 19.000 0.018 0.000 0.800 181 A HN -0.050 nan 8.150 nan 0.000 0.453 182 K N 0.093 120.529 120.400 0.060 0.000 2.044 182 K HA -0.063 4.257 4.320 0.000 0.000 0.204 182 K C 1.770 178.405 176.600 0.058 0.000 1.049 182 K CA 1.459 57.772 56.287 0.044 0.000 0.945 182 K CB -0.250 32.267 32.500 0.029 0.000 0.724 182 K HN 0.653 nan 8.250 nan 0.000 0.440 183 E N -0.807 119.438 120.200 0.075 0.000 2.110 183 E HA -0.208 4.142 4.350 0.000 0.000 0.193 183 E C 1.830 178.496 176.600 0.110 0.000 0.988 183 E CA 1.074 57.521 56.400 0.078 0.000 0.804 183 E CB -0.161 29.590 29.700 0.084 0.000 0.745 183 E HN 0.265 nan 8.360 nan 0.000 0.458 184 Y N -0.072 120.243 120.300 0.026 0.000 2.373 184 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 184 Y C 1.602 177.510 175.900 0.012 0.000 1.129 184 Y CA 1.571 59.696 58.100 0.041 0.000 1.226 184 Y CB 0.412 38.921 38.460 0.083 0.000 1.000 184 Y HN 0.136 nan 8.280 nan 0.000 0.549 185 G N -1.034 107.814 108.800 0.081 0.000 2.179 185 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 185 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 185 G C 0.967 175.879 174.900 0.020 0.000 0.990 185 G CA 0.317 45.413 45.100 -0.005 0.000 0.646 185 G HN 0.375 nan 8.290 nan 0.000 0.517 186 L N 0.332 121.617 121.223 0.104 0.000 2.109 186 L HA 0.279 4.620 4.340 0.000 0.000 0.207 186 L C 1.750 178.605 176.870 -0.024 0.000 1.086 186 L CA 1.627 56.499 54.840 0.053 0.000 0.760 186 L CB -0.309 41.806 42.059 0.093 0.000 0.910 186 L HN 0.631 nan 8.230 nan 0.000 0.437 187 I N -5.770 114.788 120.570 -0.021 0.000 3.002 187 I HA 0.345 4.515 4.170 0.000 0.000 0.310 187 I C -0.093 175.976 176.117 -0.081 0.000 1.087 187 I CA -0.828 60.427 61.300 -0.076 0.000 1.017 187 I CB 1.792 39.759 38.000 -0.054 0.000 1.226 187 I HN -0.208 nan 8.210 nan 0.000 0.443 188 D N 1.126 121.436 120.400 -0.150 0.000 2.262 188 D HA 0.067 4.707 4.640 0.000 0.000 0.212 188 D C 0.255 176.529 176.300 -0.043 0.000 0.964 188 D CA 1.175 55.102 54.000 -0.122 0.000 0.875 188 D CB 0.626 41.303 40.800 -0.206 0.000 0.996 188 D HN 0.529 nan 8.370 nan 0.000 0.497 189 K N 0.310 120.709 120.400 -0.003 0.000 2.551 189 K HA 0.349 4.669 4.320 0.000 0.000 0.269 189 K C -1.802 174.915 176.600 0.193 0.000 0.949 189 K CA -0.547 55.818 56.287 0.130 0.000 0.849 189 K CB 2.664 35.309 32.500 0.241 0.000 1.411 189 K HN -0.324 nan 8.250 nan 0.000 0.432 190 V N 4.515 124.506 119.914 0.128 0.000 2.304 190 V HA 0.261 4.381 4.120 0.000 0.000 0.269 190 V C 0.113 176.254 176.094 0.078 0.000 1.036 190 V CA -0.765 61.593 62.300 0.097 0.000 0.840 190 V CB 0.715 32.560 31.823 0.037 0.000 1.036 190 V HN 0.651 nan 8.190 nan 0.000 0.466 191 L N 6.288 127.555 121.223 0.073 0.000 2.678 191 L HA 0.122 4.462 4.340 0.000 0.000 0.276 191 L C 0.679 177.548 176.870 -0.001 0.000 1.142 191 L CA 0.723 55.550 54.840 -0.021 0.000 0.961 191 L CB -0.334 41.653 42.059 -0.120 0.000 1.291 191 L HN 0.699 nan 8.230 nan 0.000 0.476 192 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 192 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481