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 2zl2_1_E DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS 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 0.000 176.312 176.300 0.021 0.000 2.045 20 D CA 0.000 54.013 54.000 0.022 0.000 0.868 20 D CB 0.000 40.823 40.800 0.038 0.000 0.688 21 I N 3.706 124.270 120.570 -0.010 0.000 3.060 21 I HA 0.116 4.286 4.170 0.000 0.000 0.285 21 I C 0.775 176.897 176.117 0.007 0.000 1.190 21 I CA 0.784 62.025 61.300 -0.099 0.000 1.363 21 I CB 0.043 37.888 38.000 -0.258 0.000 1.396 21 I HN 0.849 nan 8.210 nan 0.000 0.607 22 Y N 1.627 121.924 120.300 -0.004 0.000 2.865 22 Y HA -0.364 4.186 4.550 0.000 0.000 0.480 22 Y C 2.300 178.209 175.900 0.014 0.000 1.252 22 Y CA 1.589 59.691 58.100 0.003 0.000 2.596 22 Y CB -1.789 36.673 38.460 0.003 0.000 0.917 22 Y HN 0.564 nan 8.280 nan 0.000 0.522 23 S N -0.247 115.552 115.700 0.166 0.000 2.362 23 S HA -0.091 4.379 4.470 0.000 0.000 0.221 23 S C 1.816 176.464 174.600 0.080 0.000 1.032 23 S CA 1.022 59.281 58.200 0.098 0.000 0.973 23 S CB -0.134 63.101 63.200 0.059 0.000 0.849 23 S HN 0.290 nan 8.310 nan 0.000 0.465 24 R N 1.297 121.828 120.500 0.052 0.000 2.127 24 R HA 0.054 4.394 4.340 0.000 0.000 0.238 24 R C 2.004 178.333 176.300 0.048 0.000 1.134 24 R CA 0.864 56.987 56.100 0.039 0.000 0.975 24 R CB -1.018 29.287 30.300 0.010 0.000 0.865 24 R HN 0.427 nan 8.270 nan 0.000 0.447 25 L N 0.179 121.431 121.223 0.049 0.000 2.291 25 L HA -0.125 4.215 4.340 0.000 0.000 0.214 25 L C 2.199 179.129 176.870 0.101 0.000 1.120 25 L CA 0.270 55.143 54.840 0.055 0.000 0.799 25 L CB -0.288 41.792 42.059 0.034 0.000 0.925 25 L HN 0.100 nan 8.230 nan 0.000 0.446 26 L N 0.280 121.579 121.223 0.126 0.000 2.131 26 L HA -0.149 4.191 4.340 0.000 0.000 0.206 26 L C 2.483 179.456 176.870 0.172 0.000 1.087 26 L CA 1.588 56.530 54.840 0.170 0.000 0.767 26 L CB -0.454 41.722 42.059 0.195 0.000 0.917 26 L HN 0.099 nan 8.230 nan 0.000 0.441 27 K N -0.848 119.637 120.400 0.141 0.000 2.209 27 K HA -0.186 4.134 4.320 0.000 0.000 0.204 27 K C 1.178 177.830 176.600 0.088 0.000 1.048 27 K CA 1.610 57.970 56.287 0.122 0.000 0.940 27 K CB -0.085 32.470 32.500 0.092 0.000 0.729 27 K HN 0.420 nan 8.250 nan 0.000 0.451 28 D N 0.244 120.695 120.400 0.084 0.000 2.340 28 D HA 0.027 4.667 4.640 0.000 0.000 0.220 28 D C -0.189 176.163 176.300 0.086 0.000 1.039 28 D CA 0.244 54.287 54.000 0.073 0.000 0.866 28 D CB 0.365 41.204 40.800 0.065 0.000 0.913 28 D HN 0.179 nan 8.370 nan 0.000 0.523 29 R N 0.212 120.772 120.500 0.101 0.000 3.644 29 R HA -0.147 4.193 4.340 0.000 0.000 0.308 29 R C 0.001 176.385 176.300 0.140 0.000 1.161 29 R CA 0.260 56.421 56.100 0.103 0.000 0.819 29 R CB -2.370 27.970 30.300 0.067 0.000 1.363 29 R HN 0.342 nan 8.270 nan 0.000 0.479 30 I N -2.065 118.607 120.570 0.170 0.000 2.530 30 I HA 0.739 4.909 4.170 0.000 0.000 0.297 30 I C 0.258 176.507 176.117 0.220 0.000 1.011 30 I CA -1.101 60.344 61.300 0.241 0.000 1.107 30 I CB 2.134 40.307 38.000 0.288 0.000 1.285 30 I HN -0.118 nan 8.210 nan 0.000 0.436 31 V N 3.875 123.937 119.914 0.247 0.000 2.656 31 V HA 0.646 4.766 4.120 0.000 0.000 0.307 31 V C -0.817 175.415 176.094 0.229 0.000 1.051 31 V CA -0.731 61.689 62.300 0.199 0.000 0.893 31 V CB 1.471 33.386 31.823 0.154 0.000 0.999 31 V HN 0.683 nan 8.190 nan 0.000 0.426 32 L N 5.330 126.663 121.223 0.183 0.000 2.296 32 L HA 0.633 4.973 4.340 0.000 0.000 0.286 32 L C -0.402 176.534 176.870 0.110 0.000 1.023 32 L CA -0.432 54.515 54.840 0.178 0.000 0.812 32 L CB 1.405 43.571 42.059 0.177 0.000 1.223 32 L HN 0.731 nan 8.230 nan 0.000 0.421 33 L N 2.987 124.279 121.223 0.115 0.000 2.313 33 L HA 0.608 4.948 4.340 0.000 0.000 0.273 33 L C -0.262 176.651 176.870 0.073 0.000 1.028 33 L CA 0.252 55.138 54.840 0.076 0.000 0.871 33 L CB 0.907 43.013 42.059 0.078 0.000 1.242 33 L HN 0.568 nan 8.230 nan 0.000 0.434 34 S N 3.593 119.323 115.700 0.050 0.000 2.478 34 S HA 0.908 5.378 4.470 0.000 0.000 0.312 34 S C 0.046 174.664 174.600 0.030 0.000 1.094 34 S CA 0.373 58.603 58.200 0.051 0.000 1.081 34 S CB 0.661 63.898 63.200 0.062 0.000 1.007 34 S HN 1.545 nan 8.310 nan 0.000 0.475 35 G N 3.579 112.400 108.800 0.034 0.000 2.627 35 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 35 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 35 G C -0.615 174.298 174.900 0.020 0.000 1.331 35 G CA -0.271 44.844 45.100 0.025 0.000 0.891 35 G HN 0.868 nan 8.290 nan 0.000 0.539 36 E N -0.778 119.432 120.200 0.015 0.000 2.459 36 E HA 0.368 4.718 4.350 0.000 0.000 0.264 36 E C 0.526 177.133 176.600 0.012 0.000 1.055 36 E CA 0.417 56.825 56.400 0.013 0.000 0.957 36 E CB 0.200 29.907 29.700 0.011 0.000 0.952 36 E HN 0.531 nan 8.360 nan 0.000 0.448 37 I N 4.474 125.051 120.570 0.012 0.000 2.362 37 I HA 0.335 4.505 4.170 0.000 0.000 0.289 37 I C 0.040 176.162 176.117 0.007 0.000 0.994 37 I CA -0.480 60.828 61.300 0.012 0.000 1.158 37 I CB 0.831 38.841 38.000 0.017 0.000 1.315 37 I HN 0.559 nan 8.210 nan 0.000 0.451 38 N N 2.967 121.671 118.700 0.006 0.000 2.853 38 N HA 0.278 5.018 4.740 0.000 0.000 0.258 38 N C -0.476 175.036 175.510 0.002 0.000 1.444 38 N CA -0.789 52.263 53.050 0.002 0.000 0.837 38 N CB 1.387 39.874 38.487 0.000 0.000 1.489 38 N HN 0.228 nan 8.380 nan 0.000 0.529 39 D N 0.726 121.126 120.400 -0.001 0.000 2.133 39 D HA -0.224 4.416 4.640 0.000 0.000 0.192 39 D C 2.042 178.342 176.300 -0.001 0.000 1.001 39 D CA 2.430 56.429 54.000 -0.001 0.000 0.844 39 D CB -0.413 40.385 40.800 -0.004 0.000 0.944 39 D HN 0.639 nan 8.370 nan 0.000 0.447 40 S N 0.017 115.715 115.700 -0.004 0.000 2.383 40 S HA -0.111 4.359 4.470 0.000 0.000 0.227 40 S C 2.265 176.861 174.600 -0.007 0.000 1.026 40 S CA 1.025 59.221 58.200 -0.006 0.000 0.981 40 S CB -0.650 62.545 63.200 -0.010 0.000 0.818 40 S HN 0.117 nan 8.310 nan 0.000 0.472 41 V N 2.555 122.466 119.914 -0.004 0.000 2.358 41 V HA -0.083 4.037 4.120 0.000 0.000 0.246 41 V C 3.177 179.275 176.094 0.007 0.000 1.047 41 V CA 1.625 63.923 62.300 -0.004 0.000 1.035 41 V CB -1.513 30.310 31.823 0.000 0.000 0.658 41 V HN 0.680 nan 8.190 nan 0.000 0.452 42 A N -0.373 122.455 122.820 0.013 0.000 1.858 42 A HA -0.224 4.096 4.320 0.000 0.000 0.216 42 A C 2.492 180.088 177.584 0.021 0.000 1.190 42 A CA 2.299 54.349 52.037 0.023 0.000 0.617 42 A CB -0.888 18.125 19.000 0.022 0.000 0.827 42 A HN 0.491 nan 8.150 nan 0.000 0.443 43 S N -0.331 115.375 115.700 0.011 0.000 2.387 43 S HA -0.183 4.287 4.470 0.000 0.000 0.230 43 S C 2.304 176.912 174.600 0.014 0.000 1.035 43 S CA 1.599 59.805 58.200 0.009 0.000 1.014 43 S CB -0.394 62.807 63.200 0.001 0.000 0.836 43 S HN 0.732 nan 8.310 nan 0.000 0.466 44 S N 0.758 116.462 115.700 0.007 0.000 2.383 44 S HA -0.038 4.432 4.470 0.000 0.000 0.227 44 S C 1.768 176.383 174.600 0.024 0.000 1.026 44 S CA 0.731 58.933 58.200 0.003 0.000 0.981 44 S CB -0.262 62.928 63.200 -0.017 0.000 0.818 44 S HN 0.323 nan 8.310 nan 0.000 0.472 45 I N 2.177 122.767 120.570 0.033 0.000 2.233 45 I HA -0.046 4.124 4.170 0.000 0.000 0.243 45 I C 2.733 178.892 176.117 0.071 0.000 1.093 45 I CA 1.357 62.690 61.300 0.055 0.000 1.380 45 I CB -1.739 36.296 38.000 0.058 0.000 1.067 45 I HN 0.413 nan 8.210 nan 0.000 0.413 46 V N 0.949 120.900 119.914 0.061 0.000 2.407 46 V HA -0.154 3.966 4.120 0.000 0.000 0.248 46 V C 2.654 178.800 176.094 0.087 0.000 1.055 46 V CA 1.753 64.095 62.300 0.070 0.000 1.049 46 V CB -1.079 30.771 31.823 0.044 0.000 0.662 46 V HN 0.278 nan 8.190 nan 0.000 0.455 47 A N -0.062 122.802 122.820 0.073 0.000 1.883 47 A HA -0.284 4.036 4.320 0.000 0.000 0.217 47 A C 2.203 179.873 177.584 0.144 0.000 1.186 47 A CA 2.281 54.370 52.037 0.088 0.000 0.624 47 A CB -0.726 18.303 19.000 0.049 0.000 0.822 47 A HN 0.723 nan 8.150 nan 0.000 0.444 48 Q N -0.507 119.374 119.800 0.134 0.000 2.084 48 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 48 Q C 2.136 178.264 176.000 0.214 0.000 0.978 48 Q CA 1.404 57.326 55.803 0.200 0.000 0.844 48 Q CB -0.337 28.489 28.738 0.146 0.000 0.898 48 Q HN 0.693 nan 8.270 nan 0.000 0.426 49 L N 0.286 121.597 121.223 0.146 0.000 2.017 49 L HA -0.200 4.140 4.340 0.000 0.000 0.208 49 L C 2.361 179.297 176.870 0.110 0.000 1.073 49 L CA 0.976 55.885 54.840 0.115 0.000 0.745 49 L CB -0.494 41.627 42.059 0.105 0.000 0.894 49 L HN 0.263 nan 8.230 nan 0.000 0.432 50 L N -1.068 120.239 121.223 0.139 0.000 2.046 50 L HA -0.255 4.085 4.340 0.000 0.000 0.208 50 L C 2.634 179.580 176.870 0.126 0.000 1.077 50 L CA 1.292 56.213 54.840 0.136 0.000 0.747 50 L CB -0.604 41.546 42.059 0.151 0.000 0.896 50 L HN 0.204 nan 8.230 nan 0.000 0.432 51 F N 0.884 120.861 119.950 0.045 0.000 2.075 51 F HA -0.225 4.302 4.527 0.000 0.000 0.297 51 F C 2.208 178.027 175.800 0.033 0.000 1.113 51 F CA 1.521 59.543 58.000 0.036 0.000 1.218 51 F CB -0.447 38.574 39.000 0.035 0.000 0.984 51 F HN -0.138 nan 8.300 nan 0.000 0.472 52 L N 0.227 121.262 121.223 -0.312 0.000 2.127 52 L HA -0.224 4.116 4.340 0.000 0.000 0.211 52 L C 2.584 179.287 176.870 -0.279 0.000 1.089 52 L CA 1.917 56.522 54.840 -0.391 0.000 0.757 52 L CB -0.761 41.245 42.059 -0.089 0.000 0.899 52 L HN 0.359 nan 8.230 nan 0.000 0.434 53 E N 0.301 120.407 120.200 -0.156 0.000 2.028 53 E HA -0.228 4.122 4.350 0.000 0.000 0.190 53 E C 2.267 178.786 176.600 -0.135 0.000 0.984 53 E CA 1.071 57.403 56.400 -0.114 0.000 0.800 53 E CB -0.046 29.616 29.700 -0.064 0.000 0.758 53 E HN 0.406 nan 8.360 nan 0.000 0.448 54 A N 1.638 124.381 122.820 -0.128 0.000 1.927 54 A HA -0.277 4.043 4.320 0.000 0.000 0.220 54 A C 2.036 179.534 177.584 -0.143 0.000 1.185 54 A CA 1.942 53.919 52.037 -0.099 0.000 0.639 54 A CB -0.657 18.317 19.000 -0.043 0.000 0.820 54 A HN 0.346 nan 8.150 nan 0.000 0.451 55 E N -0.476 119.560 120.200 -0.275 0.000 2.012 55 E HA -0.140 4.210 4.350 0.000 0.000 0.197 55 E C -0.003 176.506 176.600 -0.153 0.000 1.007 55 E CA 1.333 57.575 56.400 -0.263 0.000 0.816 55 E CB -0.100 29.322 29.700 -0.463 0.000 0.762 55 E HN 0.579 nan 8.360 nan 0.000 0.451 56 D N -1.189 119.122 120.400 -0.148 0.000 2.323 56 D HA 0.152 4.792 4.640 0.000 0.000 0.242 56 D C -2.450 173.800 176.300 -0.083 0.000 1.347 56 D CA -1.789 52.155 54.000 -0.093 0.000 0.988 56 D CB 1.376 42.130 40.800 -0.076 0.000 1.314 56 D HN -0.233 nan 8.370 nan 0.000 0.564 57 P HA 0.049 nan 4.420 nan 0.000 0.251 57 P C 0.306 177.572 177.300 -0.057 0.000 1.251 57 P CA 0.780 63.838 63.100 -0.071 0.000 0.763 57 P CB 0.533 32.190 31.700 -0.071 0.000 1.067 58 E N -0.895 119.276 120.200 -0.048 0.000 2.290 58 E HA 0.105 4.455 4.350 0.000 0.000 0.195 58 E C 0.315 176.898 176.600 -0.028 0.000 0.938 58 E CA -0.229 56.150 56.400 -0.036 0.000 1.018 58 E CB -0.057 29.625 29.700 -0.030 0.000 1.042 58 E HN 0.107 nan 8.360 nan 0.000 0.483 59 K N 2.419 122.804 120.400 -0.025 0.000 2.527 59 K HA -0.011 4.309 4.320 0.000 0.000 0.278 59 K C -0.361 176.235 176.600 -0.008 0.000 0.981 59 K CA -0.027 56.252 56.287 -0.013 0.000 1.009 59 K CB 0.253 32.747 32.500 -0.010 0.000 0.895 59 K HN 0.055 nan 8.250 nan 0.000 0.493 60 D N 1.569 121.972 120.400 0.005 0.000 2.364 60 D HA 0.070 4.710 4.640 0.000 0.000 0.236 60 D C 0.002 176.314 176.300 0.021 0.000 1.221 60 D CA 0.441 54.448 54.000 0.011 0.000 0.891 60 D CB 0.485 41.300 40.800 0.025 0.000 1.190 60 D HN 0.259 nan 8.370 nan 0.000 0.449 61 I N 0.216 120.798 120.570 0.021 0.000 2.466 61 I HA 0.339 4.509 4.170 0.000 0.000 0.289 61 I C 0.521 176.660 176.117 0.037 0.000 1.026 61 I CA -0.821 60.502 61.300 0.038 0.000 1.078 61 I CB 2.182 40.202 38.000 0.034 0.000 1.249 61 I HN 0.216 nan 8.210 nan 0.000 0.429 62 G N 6.378 115.222 108.800 0.073 0.000 2.356 62 G HA2 0.481 4.441 3.960 0.000 0.000 0.312 62 G HA3 0.481 4.441 3.960 0.000 0.000 0.312 62 G C -0.907 174.023 174.900 0.050 0.000 1.096 62 G CA -0.316 44.800 45.100 0.027 0.000 0.950 62 G HN 0.404 nan 8.290 nan 0.000 0.428 63 L N 4.268 125.466 121.223 -0.042 0.000 2.353 63 L HA 0.456 4.796 4.340 0.000 0.000 0.269 63 L C -0.744 176.114 176.870 -0.021 0.000 1.085 63 L CA -1.423 53.433 54.840 0.028 0.000 0.938 63 L CB -0.564 41.509 42.059 0.024 0.000 1.312 63 L HN 0.476 nan 8.230 nan 0.000 0.429 64 Y N 4.922 125.271 120.300 0.081 0.000 2.442 64 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 64 Y C 0.378 176.321 175.900 0.071 0.000 1.129 64 Y CA 0.250 58.399 58.100 0.082 0.000 1.365 64 Y CB 0.569 39.082 38.460 0.087 0.000 1.233 64 Y HN 0.381 nan 8.280 nan 0.000 0.529 65 I N 3.710 124.381 120.570 0.170 0.000 2.436 65 I HA 0.260 4.430 4.170 0.000 0.000 0.289 65 I C -0.578 175.606 176.117 0.112 0.000 1.010 65 I CA -0.530 60.841 61.300 0.118 0.000 1.098 65 I CB 1.734 39.776 38.000 0.069 0.000 1.266 65 I HN 0.654 nan 8.210 nan 0.000 0.434 66 N N 4.452 123.211 118.700 0.099 0.000 2.707 66 N HA 0.311 5.051 4.740 0.000 0.000 0.249 66 N C -1.481 174.066 175.510 0.061 0.000 1.299 66 N CA -0.051 53.048 53.050 0.082 0.000 0.769 66 N CB 0.908 39.449 38.487 0.090 0.000 1.236 66 N HN 0.595 nan 8.380 nan 0.000 0.524 67 S N 2.096 117.824 115.700 0.047 0.000 2.546 67 S HA 0.544 5.014 4.470 0.000 0.000 0.274 67 S C -2.483 172.126 174.600 0.015 0.000 1.121 67 S CA -1.251 56.969 58.200 0.033 0.000 0.887 67 S CB 1.920 65.140 63.200 0.034 0.000 1.094 67 S HN 0.362 nan 8.310 nan 0.000 0.474 68 P HA 0.319 nan 4.420 nan 0.000 0.262 68 P C 0.798 178.081 177.300 -0.029 0.000 1.304 68 P CA 0.641 63.736 63.100 -0.007 0.000 0.859 68 P CB -0.210 31.497 31.700 0.012 0.000 1.310 69 G N -1.091 107.699 108.800 -0.017 0.000 2.500 69 G HA2 0.270 4.230 3.960 0.000 0.000 0.209 69 G HA3 0.270 4.230 3.960 0.000 0.000 0.209 69 G C -0.313 174.587 174.900 -0.000 0.000 1.283 69 G CA -0.470 44.618 45.100 -0.021 0.000 0.960 69 G HN 0.590 nan 8.290 nan 0.000 0.528 70 G N -2.762 106.038 108.800 0.002 0.000 2.399 70 G HA2 0.577 4.537 3.960 0.000 0.000 0.256 70 G HA3 0.577 4.537 3.960 0.000 0.000 0.256 70 G C -0.734 174.166 174.900 -0.000 0.000 1.236 70 G CA 0.565 45.669 45.100 0.006 0.000 0.914 70 G HN 1.798 nan 8.290 nan 0.000 0.482 71 V N 2.199 122.110 119.914 -0.005 0.000 2.572 71 V HA 0.177 4.297 4.120 0.000 0.000 0.291 71 V C 1.917 177.993 176.094 -0.030 0.000 1.039 71 V CA 0.110 62.402 62.300 -0.014 0.000 1.055 71 V CB 0.750 32.566 31.823 -0.010 0.000 0.969 71 V HN 0.598 nan 8.190 nan 0.000 0.482 72 I N 3.834 124.375 120.570 -0.049 0.000 2.069 72 I HA -0.259 3.911 4.170 0.000 0.000 0.237 72 I C 2.719 178.795 176.117 -0.069 0.000 1.053 72 I CA 2.118 63.363 61.300 -0.091 0.000 1.311 72 I CB -0.730 37.205 38.000 -0.107 0.000 1.030 72 I HN 0.926 nan 8.210 nan 0.000 0.398 73 T N -1.446 113.082 114.554 -0.043 0.000 2.737 73 T HA -0.191 4.159 4.350 0.000 0.000 0.269 73 T C 1.922 176.618 174.700 -0.006 0.000 1.040 73 T CA 1.900 63.986 62.100 -0.022 0.000 1.142 73 T CB -0.721 68.136 68.868 -0.019 0.000 0.861 73 T HN 0.284 nan 8.240 nan 0.000 0.456 74 S N 1.486 117.181 115.700 -0.007 0.000 2.368 74 S HA 0.065 4.535 4.470 0.000 0.000 0.225 74 S C 2.434 177.049 174.600 0.026 0.000 1.030 74 S CA 1.054 59.258 58.200 0.007 0.000 0.999 74 S CB -1.110 62.092 63.200 0.004 0.000 0.844 74 S HN 0.794 nan 8.310 nan 0.000 0.459 75 G N 1.865 110.676 108.800 0.018 0.000 2.404 75 G HA2 -0.070 3.890 3.960 0.000 0.000 0.215 75 G HA3 -0.070 3.890 3.960 0.000 0.000 0.215 75 G C 1.320 176.293 174.900 0.123 0.000 1.174 75 G CA 0.426 45.559 45.100 0.054 0.000 0.780 75 G HN 0.421 nan 8.290 nan 0.000 0.537 76 L N 1.752 123.028 121.223 0.088 0.000 2.079 76 L HA -0.160 4.180 4.340 0.000 0.000 0.210 76 L C 3.313 180.290 176.870 0.178 0.000 1.081 76 L CA 1.619 56.581 54.840 0.204 0.000 0.752 76 L CB -0.594 41.537 42.059 0.120 0.000 0.896 76 L HN 0.467 nan 8.230 nan 0.000 0.433 77 S N 0.024 115.775 115.700 0.085 0.000 2.399 77 S HA -0.154 4.316 4.470 0.000 0.000 0.231 77 S C 1.850 176.485 174.600 0.060 0.000 1.022 77 S CA 0.980 59.202 58.200 0.037 0.000 0.983 77 S CB -0.550 62.656 63.200 0.010 0.000 0.803 77 S HN 0.408 nan 8.310 nan 0.000 0.480 78 I N -0.013 120.623 120.570 0.110 0.000 2.233 78 I HA -0.065 4.105 4.170 0.000 0.000 0.243 78 I C 2.559 178.786 176.117 0.184 0.000 1.093 78 I CA 1.407 62.782 61.300 0.125 0.000 1.380 78 I CB -0.599 37.479 38.000 0.129 0.000 1.067 78 I HN 0.258 nan 8.210 nan 0.000 0.413 79 Y N 2.650 123.014 120.300 0.106 0.000 2.014 79 Y HA -0.360 4.190 4.550 0.000 0.000 0.270 79 Y C 2.200 178.153 175.900 0.088 0.000 1.145 79 Y CA 1.810 59.981 58.100 0.119 0.000 1.106 79 Y CB -0.924 37.677 38.460 0.236 0.000 0.968 79 Y HN 0.190 nan 8.280 nan 0.000 0.484 80 D N -0.638 119.621 120.400 -0.235 0.000 2.190 80 D HA -0.171 4.469 4.640 0.000 0.000 0.200 80 D C 2.123 178.360 176.300 -0.105 0.000 0.992 80 D CA 2.013 55.819 54.000 -0.323 0.000 0.854 80 D CB -0.462 40.217 40.800 -0.201 0.000 0.936 80 D HN 0.470 nan 8.370 nan 0.000 0.462 81 T N 0.247 114.790 114.554 -0.018 0.000 2.812 81 T HA -0.059 4.291 4.350 0.000 0.000 0.264 81 T C 2.099 176.879 174.700 0.133 0.000 1.042 81 T CA 0.655 62.808 62.100 0.089 0.000 1.140 81 T CB -0.114 68.793 68.868 0.065 0.000 0.870 81 T HN 0.107 nan 8.240 nan 0.000 0.445 82 M N 1.604 121.253 119.600 0.082 0.000 2.089 82 M HA -0.135 4.345 4.480 0.000 0.000 0.257 82 M C 1.527 177.854 176.300 0.045 0.000 1.071 82 M CA 1.494 56.839 55.300 0.074 0.000 1.096 82 M CB -0.305 32.356 32.600 0.102 0.000 1.330 82 M HN 0.114 nan 8.290 nan 0.000 0.403 83 N N -0.978 117.723 118.700 0.001 0.000 2.383 83 N HA 0.002 4.742 4.740 0.000 0.000 0.192 83 N C 0.956 176.486 175.510 0.034 0.000 1.141 83 N CA 0.447 53.484 53.050 -0.021 0.000 0.851 83 N CB 0.127 38.553 38.487 -0.102 0.000 0.976 83 N HN 0.285 nan 8.380 nan 0.000 0.465 84 F N 2.065 121.966 119.950 -0.082 0.000 2.317 84 F HA 0.250 4.777 4.527 0.000 0.000 0.290 84 F C 1.130 176.905 175.800 -0.042 0.000 1.075 84 F CA -0.281 57.681 58.000 -0.063 0.000 1.380 84 F CB -0.039 38.929 39.000 -0.055 0.000 1.093 84 F HN -0.176 nan 8.300 nan 0.000 0.524 85 I N -0.981 119.549 120.570 -0.066 0.000 3.269 85 I HA 0.202 4.372 4.170 0.000 0.000 0.287 85 I C 1.448 177.479 176.117 -0.143 0.000 1.152 85 I CA -0.545 60.664 61.300 -0.152 0.000 1.263 85 I CB 0.538 38.522 38.000 -0.027 0.000 1.439 85 I HN 0.011 nan 8.210 nan 0.000 0.637 86 R N 0.723 121.145 120.500 -0.131 0.000 2.075 86 R HA 0.208 4.548 4.340 0.000 0.000 0.220 86 R C -1.644 174.617 176.300 -0.066 0.000 1.118 86 R CA -0.000 56.039 56.100 -0.102 0.000 0.986 86 R CB -1.176 29.063 30.300 -0.101 0.000 0.884 86 R HN 0.617 nan 8.270 nan 0.000 0.439 87 P HA -0.049 nan 4.420 nan 0.000 0.264 87 P C -1.057 176.226 177.300 -0.028 0.000 1.183 87 P CA 0.424 63.501 63.100 -0.038 0.000 0.763 87 P CB 0.388 32.066 31.700 -0.035 0.000 0.807 88 D N 1.532 121.916 120.400 -0.025 0.000 2.455 88 D HA 0.072 4.712 4.640 0.000 0.000 0.241 88 D C -0.026 176.260 176.300 -0.022 0.000 1.138 88 D CA 0.287 54.271 54.000 -0.027 0.000 0.877 88 D CB 0.425 41.207 40.800 -0.029 0.000 1.187 88 D HN 0.007 nan 8.370 nan 0.000 0.451 89 V N 3.095 122.994 119.914 -0.025 0.000 2.277 89 V HA 0.151 4.271 4.120 0.000 0.000 0.269 89 V C 0.382 176.439 176.094 -0.062 0.000 1.036 89 V CA -0.602 61.685 62.300 -0.021 0.000 0.821 89 V CB 0.627 32.454 31.823 0.006 0.000 1.052 89 V HN 0.579 nan 8.190 nan 0.000 0.462 90 S N 3.397 119.046 115.700 -0.085 0.000 2.562 90 S HA 0.663 5.133 4.470 0.000 0.000 0.275 90 S C 0.125 174.623 174.600 -0.170 0.000 1.281 90 S CA -0.466 57.629 58.200 -0.175 0.000 1.045 90 S CB 1.517 64.604 63.200 -0.188 0.000 0.962 90 S HN 0.791 nan 8.310 nan 0.000 0.503 91 T N 0.039 114.460 114.554 -0.222 0.000 2.855 91 T HA 0.711 5.061 4.350 0.000 0.000 0.281 91 T C -0.646 173.955 174.700 -0.165 0.000 1.007 91 T CA -0.789 61.211 62.100 -0.167 0.000 1.009 91 T CB 0.500 69.299 68.868 -0.115 0.000 0.983 91 T HN 0.482 nan 8.240 nan 0.000 0.455 92 I N 2.269 122.732 120.570 -0.177 0.000 2.439 92 I HA 0.322 4.492 4.170 0.000 0.000 0.283 92 I C 0.083 176.202 176.117 0.004 0.000 1.023 92 I CA -0.684 60.551 61.300 -0.107 0.000 1.100 92 I CB 1.349 39.082 38.000 -0.445 0.000 1.238 92 I HN 0.872 nan 8.210 nan 0.000 0.445 93 C N 8.746 128.083 119.300 0.060 0.000 2.464 93 C HA 0.692 5.152 4.460 0.000 0.000 0.370 93 C C 0.302 175.362 174.990 0.117 0.000 1.267 93 C CA -0.499 58.568 59.018 0.081 0.000 1.781 93 C CB -1.494 26.281 27.740 0.059 0.000 2.431 93 C HN 0.701 nan 8.230 nan 0.000 0.556 94 I N 4.920 125.573 120.570 0.139 0.000 2.498 94 I HA 0.743 4.913 4.170 0.000 0.000 0.290 94 I C 0.667 176.849 176.117 0.108 0.000 1.032 94 I CA 0.132 61.516 61.300 0.139 0.000 1.073 94 I CB 1.529 39.637 38.000 0.179 0.000 1.251 94 I HN 0.862 nan 8.210 nan 0.000 0.426 95 G N 5.050 113.907 108.800 0.095 0.000 5.155 95 G HA2 -0.296 3.664 3.960 0.000 0.000 0.239 95 G HA3 -0.296 3.664 3.960 0.000 0.000 0.239 95 G C 0.040 174.985 174.900 0.074 0.000 1.409 95 G CA 0.864 46.012 45.100 0.080 0.000 0.927 95 G HN 1.310 nan 8.290 nan 0.000 0.710 96 Q N -1.419 118.422 119.800 0.069 0.000 2.776 96 Q HA 0.640 4.980 4.340 0.000 0.000 0.289 96 Q C -1.310 174.715 176.000 0.042 0.000 0.912 96 Q CA -0.204 55.632 55.803 0.056 0.000 0.789 96 Q CB 1.072 29.843 28.738 0.055 0.000 1.498 96 Q HN 2.074 nan 8.270 nan 0.000 0.408 97 A N 0.775 123.607 122.820 0.021 0.000 2.679 97 A HA 0.820 5.140 4.320 0.000 0.000 0.288 97 A C -1.100 176.462 177.584 -0.036 0.000 1.160 97 A CA 0.117 52.157 52.037 0.006 0.000 0.763 97 A CB 0.988 19.996 19.000 0.014 0.000 1.270 97 A HN 0.995 nan 8.150 nan 0.000 0.417 98 A N 1.707 124.489 122.820 -0.063 0.000 2.340 98 A HA 0.894 5.214 4.320 0.000 0.000 0.331 98 A C 0.891 178.363 177.584 -0.188 0.000 1.140 98 A CA 0.397 52.342 52.037 -0.152 0.000 0.801 98 A CB 0.426 19.332 19.000 -0.156 0.000 1.234 98 A HN 2.053 nan 8.150 nan 0.000 0.469 99 S N -0.033 115.474 115.700 -0.322 0.000 4.054 99 S HA -0.337 4.133 4.470 0.000 0.000 0.618 99 S C 1.464 176.003 174.600 -0.103 0.000 2.026 99 S CA 1.790 59.768 58.200 -0.370 0.000 4.205 99 S CB -1.246 61.665 63.200 -0.482 0.000 0.233 99 S HN 1.720 nan 8.310 nan 0.000 0.612 100 M N 2.890 122.452 119.600 -0.063 0.000 2.337 100 M HA 0.007 4.487 4.480 0.000 0.000 0.261 100 M C 1.762 178.108 176.300 0.078 0.000 1.067 100 M CA 2.443 57.743 55.300 -0.000 0.000 1.074 100 M CB -1.244 31.335 32.600 -0.034 0.000 1.395 100 M HN 0.600 nan 8.290 nan 0.000 0.431 101 G N -1.008 107.806 108.800 0.024 0.000 2.394 101 G HA2 -0.045 3.915 3.960 0.000 0.000 0.214 101 G HA3 -0.045 3.915 3.960 0.000 0.000 0.214 101 G C 1.537 176.460 174.900 0.039 0.000 1.176 101 G CA 0.781 45.902 45.100 0.034 0.000 0.786 101 G HN 0.641 nan 8.290 nan 0.000 0.533 102 A N 0.217 123.047 122.820 0.017 0.000 1.972 102 A HA 0.097 4.417 4.320 0.000 0.000 0.219 102 A C 2.126 179.730 177.584 0.033 0.000 1.169 102 A CA 1.442 53.485 52.037 0.010 0.000 0.635 102 A CB -0.515 18.474 19.000 -0.017 0.000 0.810 102 A HN 0.372 nan 8.150 nan 0.000 0.446 103 F N 0.723 120.625 119.950 -0.081 0.000 2.046 103 F HA -0.186 4.341 4.527 0.000 0.000 0.297 103 F C 1.968 177.692 175.800 -0.127 0.000 1.123 103 F CA 1.995 59.929 58.000 -0.109 0.000 1.199 103 F CB -0.328 38.604 39.000 -0.113 0.000 0.972 103 F HN 0.145 nan 8.300 nan 0.000 0.474 104 L N -0.366 120.916 121.223 0.097 0.000 2.079 104 L HA -0.222 4.118 4.340 0.000 0.000 0.210 104 L C 2.439 179.263 176.870 -0.077 0.000 1.081 104 L CA 0.954 55.799 54.840 0.008 0.000 0.752 104 L CB -0.889 41.234 42.059 0.106 0.000 0.896 104 L HN 0.315 nan 8.230 nan 0.000 0.433 105 L N 0.384 121.574 121.223 -0.055 0.000 1.989 105 L HA -0.251 4.089 4.340 0.000 0.000 0.211 105 L C 2.822 179.619 176.870 -0.122 0.000 1.071 105 L CA 2.405 57.204 54.840 -0.068 0.000 0.749 105 L CB -0.731 41.307 42.059 -0.036 0.000 0.890 105 L HN 0.383 nan 8.230 nan 0.000 0.431 106 S N -2.346 113.257 115.700 -0.162 0.000 2.469 106 S HA -0.181 4.289 4.470 0.000 0.000 0.238 106 S C 1.862 176.314 174.600 -0.247 0.000 0.998 106 S CA 1.008 59.093 58.200 -0.193 0.000 0.957 106 S CB -1.559 61.518 63.200 -0.204 0.000 0.764 106 S HN 0.560 nan 8.310 nan 0.000 0.514 107 C N 2.019 121.138 119.300 -0.302 0.000 2.576 107 C HA 0.413 4.873 4.460 0.000 0.000 0.267 107 C C 1.838 176.783 174.990 -0.075 0.000 1.364 107 C CA -0.778 58.096 59.018 -0.240 0.000 1.723 107 C CB -1.900 25.640 27.740 -0.333 0.000 1.778 107 C HN 0.731 nan 8.230 nan 0.000 0.572 108 G N 0.363 109.100 108.800 -0.105 0.000 2.699 108 G HA2 0.406 4.366 3.960 0.000 0.000 0.246 108 G HA3 0.406 4.366 3.960 0.000 0.000 0.246 108 G C 0.217 175.056 174.900 -0.103 0.000 1.219 108 G CA 0.167 45.207 45.100 -0.100 0.000 0.866 108 G HN 0.639 nan 8.290 nan 0.000 0.572 109 A N 0.647 123.403 122.820 -0.105 0.000 2.540 109 A HA 0.197 4.517 4.320 0.000 0.000 0.264 109 A C 1.011 178.523 177.584 -0.120 0.000 1.080 109 A CA 0.174 52.154 52.037 -0.094 0.000 0.776 109 A CB -0.147 18.800 19.000 -0.089 0.000 1.011 109 A HN 0.671 nan 8.150 nan 0.000 0.514 110 K N 2.154 122.501 120.400 -0.088 0.000 2.440 110 K HA 0.127 4.447 4.320 0.000 0.000 0.275 110 K C 1.305 177.850 176.600 -0.092 0.000 1.082 110 K CA 1.382 57.616 56.287 -0.087 0.000 1.135 110 K CB -0.288 32.177 32.500 -0.059 0.000 0.864 110 K HN 1.562 nan 8.250 nan 0.000 0.479 111 G N 3.809 112.540 108.800 -0.114 0.000 2.213 111 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 111 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 111 G C 0.424 175.218 174.900 -0.177 0.000 0.992 111 G CA 0.224 45.268 45.100 -0.094 0.000 0.632 111 G HN 0.661 nan 8.290 nan 0.000 0.511 112 K N 0.047 120.251 120.400 -0.327 0.000 2.469 112 K HA 0.229 4.549 4.320 0.000 0.000 0.204 112 K C 0.529 176.456 176.600 -1.122 0.000 1.047 112 K CA -0.467 55.415 56.287 -0.676 0.000 1.072 112 K CB 0.839 33.126 32.500 -0.356 0.000 0.863 112 K HN 0.224 nan 8.250 nan 0.000 0.530 113 R N 1.150 121.219 120.500 -0.718 0.000 2.220 113 R HA 0.248 4.588 4.340 0.000 0.000 0.340 113 R C -0.558 175.460 176.300 -0.471 0.000 1.076 113 R CA -0.072 55.716 56.100 -0.520 0.000 0.920 113 R CB 0.158 30.306 30.300 -0.253 0.000 1.062 113 R HN -0.103 nan 8.270 nan 0.000 0.469 114 F N 0.058 119.974 119.950 -0.057 0.000 2.561 114 F HA 0.640 5.167 4.527 0.000 0.000 0.384 114 F C 0.728 176.506 175.800 -0.036 0.000 1.131 114 F CA -1.213 56.759 58.000 -0.046 0.000 1.133 114 F CB 1.031 39.996 39.000 -0.059 0.000 1.506 114 F HN 0.330 nan 8.300 nan 0.000 0.499 115 S N -0.113 115.723 115.700 0.227 0.000 2.608 115 S HA 0.483 4.953 4.470 0.000 0.000 0.285 115 S C -1.896 172.755 174.600 0.086 0.000 1.108 115 S CA -0.678 57.593 58.200 0.119 0.000 0.858 115 S CB 0.451 63.700 63.200 0.082 0.000 1.077 115 S HN 0.429 nan 8.310 nan 0.000 0.450 116 L N 4.354 125.623 121.223 0.077 0.000 2.453 116 L HA 0.496 4.836 4.340 0.000 0.000 0.261 116 L C -1.352 175.520 176.870 0.004 0.000 1.179 116 L CA -1.359 53.512 54.840 0.051 0.000 0.813 116 L CB 0.036 42.146 42.059 0.084 0.000 1.110 116 L HN 0.521 nan 8.230 nan 0.000 0.466 117 P HA -0.209 nan 4.420 nan 0.000 0.217 117 P C 0.750 177.870 177.300 -0.300 0.000 1.162 117 P CA 1.749 64.715 63.100 -0.223 0.000 0.901 117 P CB 0.035 31.530 31.700 -0.342 0.000 0.793 118 H N -1.991 117.097 119.070 0.029 0.000 2.526 118 H HA 0.289 4.845 4.556 0.000 0.000 0.274 118 H C 0.598 175.946 175.328 0.032 0.000 0.999 118 H CA 0.090 56.154 56.048 0.026 0.000 1.157 118 H CB -0.117 29.657 29.762 0.021 0.000 1.407 118 H HN 0.125 nan 8.280 nan 0.000 0.568 119 S N 1.517 117.281 115.700 0.106 0.000 2.596 119 S HA 0.295 4.765 4.470 0.000 0.000 0.260 119 S C 0.748 175.392 174.600 0.074 0.000 1.336 119 S CA -0.497 57.757 58.200 0.090 0.000 0.993 119 S CB 0.797 64.044 63.200 0.077 0.000 0.923 119 S HN 0.510 nan 8.310 nan 0.000 0.567 120 R N -0.059 120.483 120.500 0.071 0.000 2.621 120 R HA 0.755 5.095 4.340 0.000 0.000 0.292 120 R C -1.694 174.633 176.300 0.045 0.000 0.969 120 R CA -0.630 55.511 56.100 0.068 0.000 0.887 120 R CB 0.429 30.791 30.300 0.102 0.000 1.180 120 R HN 0.315 nan 8.270 nan 0.000 0.450 121 I N 2.449 123.031 120.570 0.021 0.000 2.648 121 I HA 0.563 4.733 4.170 0.000 0.000 0.304 121 I C -0.459 175.610 176.117 -0.080 0.000 1.009 121 I CA -0.861 60.429 61.300 -0.017 0.000 1.114 121 I CB 2.066 40.066 38.000 -0.001 0.000 1.293 121 I HN 0.658 nan 8.210 nan 0.000 0.449 122 M N 7.078 126.589 119.600 -0.148 0.000 2.322 122 M HA 0.530 5.010 4.480 0.000 0.000 0.285 122 M C -1.909 174.258 176.300 -0.221 0.000 1.119 122 M CA -0.467 54.658 55.300 -0.291 0.000 0.953 122 M CB 1.987 34.195 32.600 -0.653 0.000 1.701 122 M HN 0.563 nan 8.290 nan 0.000 0.479 123 I N 2.070 122.568 120.570 -0.120 0.000 2.740 123 I HA 0.822 4.992 4.170 0.000 0.000 0.303 123 I C -0.900 175.234 176.117 0.028 0.000 1.044 123 I CA -0.495 60.769 61.300 -0.060 0.000 1.064 123 I CB 2.463 40.467 38.000 0.005 0.000 1.249 123 I HN 0.943 nan 8.210 nan 0.000 0.433 124 H N 2.054 121.106 119.070 -0.029 0.000 2.883 124 H HA 0.400 4.956 4.556 0.000 0.000 0.277 124 H C -1.793 173.520 175.328 -0.025 0.000 1.451 124 H CA -1.191 54.842 56.048 -0.025 0.000 1.157 124 H CB 1.194 30.935 29.762 -0.035 0.000 1.851 124 H HN 0.793 nan 8.280 nan 0.000 0.566 125 Q N 0.381 120.137 119.800 -0.073 0.000 2.212 125 Q HA 0.550 4.890 4.340 0.000 0.000 0.238 125 Q C -2.757 173.026 176.000 -0.361 0.000 0.955 125 Q CA -1.990 53.726 55.803 -0.145 0.000 0.906 125 Q CB 1.424 30.093 28.738 -0.114 0.000 1.215 125 Q HN 0.314 nan 8.270 nan 0.000 0.478 126 P HA 0.039 nan 4.420 nan 0.000 0.268 126 P C -1.118 176.068 177.300 -0.190 0.000 1.208 126 P CA 0.206 63.211 63.100 -0.158 0.000 0.777 126 P CB 0.440 32.085 31.700 -0.092 0.000 0.875 127 L N 1.435 122.576 121.223 -0.136 0.000 2.354 127 L HA 0.875 5.215 4.340 0.000 0.000 0.269 127 L C 0.793 177.631 176.870 -0.053 0.000 1.005 127 L CA -0.169 54.611 54.840 -0.099 0.000 0.819 127 L CB 2.207 44.221 42.059 -0.076 0.000 1.311 127 L HN 0.594 nan 8.230 nan 0.000 0.423 128 G N 0.364 109.138 108.800 -0.042 0.000 2.435 128 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 128 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 128 G C -1.484 173.402 174.900 -0.023 0.000 1.240 128 G CA 0.071 45.153 45.100 -0.029 0.000 0.872 128 G HN 0.900 nan 8.290 nan 0.000 0.480 129 G N -1.752 107.037 108.800 -0.019 0.000 2.646 129 G HA2 0.889 4.849 3.960 0.000 0.000 0.291 129 G HA3 0.889 4.849 3.960 0.000 0.000 0.291 129 G C -1.292 173.600 174.900 -0.014 0.000 1.445 129 G CA 0.451 45.542 45.100 -0.015 0.000 0.814 129 G HN 1.990 nan 8.290 nan 0.000 0.495 130 A N 0.153 122.966 122.820 -0.012 0.000 2.488 130 A HA 0.847 5.167 4.320 0.000 0.000 0.298 130 A C -0.934 176.645 177.584 -0.009 0.000 1.044 130 A CA -0.479 51.552 52.037 -0.011 0.000 0.693 130 A CB 2.281 21.274 19.000 -0.012 0.000 1.272 130 A HN 0.768 nan 8.150 nan 0.000 0.402 131 Q N 1.109 120.905 119.800 -0.008 0.000 2.389 131 Q HA 0.637 4.977 4.340 0.000 0.000 0.277 131 Q C -0.105 175.891 176.000 -0.006 0.000 1.082 131 Q CA 0.206 56.005 55.803 -0.006 0.000 0.810 131 Q CB 2.346 31.081 28.738 -0.005 0.000 1.374 131 Q HN 2.325 nan 8.270 nan 0.000 0.422 132 G N 1.948 110.745 108.800 -0.005 0.000 2.280 132 G HA2 -0.121 3.839 3.960 0.000 0.000 0.277 132 G HA3 -0.121 3.839 3.960 0.000 0.000 0.277 132 G C -1.293 173.605 174.900 -0.005 0.000 1.288 132 G CA -0.856 44.242 45.100 -0.005 0.000 1.075 132 G HN 0.560 nan 8.290 nan 0.000 0.480 133 Q N 0.020 119.817 119.800 -0.004 0.000 2.421 133 Q HA 0.469 4.809 4.340 0.000 0.000 0.255 133 Q C 1.775 177.772 176.000 -0.005 0.000 1.013 133 Q CA 0.225 56.026 55.803 -0.004 0.000 0.895 133 Q CB 1.227 29.963 28.738 -0.004 0.000 1.271 133 Q HN 1.131 nan 8.270 nan 0.000 0.460 134 A N 1.737 124.555 122.820 -0.004 0.000 1.948 134 A HA -0.213 4.107 4.320 0.000 0.000 0.220 134 A C 2.125 179.706 177.584 -0.005 0.000 1.177 134 A CA 2.097 54.131 52.037 -0.005 0.000 0.636 134 A CB -0.460 18.538 19.000 -0.004 0.000 0.815 134 A HN 0.724 nan 8.150 nan 0.000 0.449 135 S N -0.054 115.643 115.700 -0.005 0.000 2.383 135 S HA -0.147 4.323 4.470 0.000 0.000 0.229 135 S C 1.541 176.138 174.600 -0.005 0.000 1.030 135 S CA 1.441 59.639 58.200 -0.005 0.000 1.002 135 S CB -0.351 62.847 63.200 -0.004 0.000 0.829 135 S HN 0.642 nan 8.310 nan 0.000 0.467 136 D N 1.075 121.472 120.400 -0.006 0.000 2.137 136 D HA 0.082 4.722 4.640 0.000 0.000 0.202 136 D C 1.892 178.188 176.300 -0.007 0.000 0.970 136 D CA 0.636 54.632 54.000 -0.006 0.000 0.837 136 D CB -0.258 40.538 40.800 -0.006 0.000 0.981 136 D HN 0.351 nan 8.370 nan 0.000 0.475 137 I N 1.378 121.943 120.570 -0.007 0.000 2.264 137 I HA -0.249 3.921 4.170 0.000 0.000 0.248 137 I C 2.533 178.644 176.117 -0.009 0.000 1.111 137 I CA 1.094 62.389 61.300 -0.008 0.000 1.382 137 I CB -0.195 37.800 38.000 -0.008 0.000 1.060 137 I HN 0.015 nan 8.210 nan 0.000 0.418 138 E N 1.660 121.856 120.200 -0.008 0.000 2.077 138 E HA -0.220 4.130 4.350 0.000 0.000 0.193 138 E C 2.340 178.934 176.600 -0.009 0.000 0.989 138 E CA 1.293 57.688 56.400 -0.008 0.000 0.800 138 E CB -0.014 29.682 29.700 -0.007 0.000 0.746 138 E HN 0.459 nan 8.360 nan 0.000 0.452 139 I N 0.897 121.462 120.570 -0.008 0.000 2.179 139 I HA -0.287 3.883 4.170 0.000 0.000 0.242 139 I C 2.421 178.532 176.117 -0.010 0.000 1.088 139 I CA 1.055 62.350 61.300 -0.009 0.000 1.357 139 I CB -0.232 37.763 38.000 -0.008 0.000 1.051 139 I HN 0.242 nan 8.210 nan 0.000 0.409 140 I N -0.272 120.291 120.570 -0.011 0.000 2.226 140 I HA -0.303 3.867 4.170 0.000 0.000 0.245 140 I C 2.774 178.882 176.117 -0.016 0.000 1.100 140 I CA 1.280 62.572 61.300 -0.013 0.000 1.374 140 I CB -0.422 37.570 38.000 -0.013 0.000 1.057 140 I HN 0.201 nan 8.210 nan 0.000 0.413 141 S N 0.947 116.638 115.700 -0.015 0.000 2.356 141 S HA -0.210 4.260 4.470 0.000 0.000 0.223 141 S C 1.738 176.329 174.600 -0.016 0.000 1.032 141 S CA 1.964 60.154 58.200 -0.016 0.000 1.005 141 S CB -0.488 62.703 63.200 -0.014 0.000 0.867 141 S HN 0.470 nan 8.310 nan 0.000 0.449 142 N N 0.143 118.835 118.700 -0.013 0.000 2.166 142 N HA -0.147 4.593 4.740 0.000 0.000 0.186 142 N C 1.799 177.301 175.510 -0.013 0.000 1.019 142 N CA 1.266 54.309 53.050 -0.012 0.000 0.856 142 N CB -0.138 38.343 38.487 -0.009 0.000 0.993 142 N HN 0.418 nan 8.380 nan 0.000 0.426 143 E N 1.500 121.691 120.200 -0.015 0.000 2.107 143 E HA -0.038 4.312 4.350 0.000 0.000 0.191 143 E C 1.704 178.291 176.600 -0.021 0.000 0.982 143 E CA 0.881 57.272 56.400 -0.016 0.000 0.809 143 E CB -0.103 29.587 29.700 -0.016 0.000 0.756 143 E HN 0.336 nan 8.360 nan 0.000 0.459 144 I N 0.206 120.761 120.570 -0.025 0.000 2.394 144 I HA -0.215 3.955 4.170 0.000 0.000 0.251 144 I C 2.149 178.246 176.117 -0.033 0.000 1.136 144 I CA 0.689 61.969 61.300 -0.032 0.000 1.425 144 I CB -0.178 37.801 38.000 -0.035 0.000 1.079 144 I HN 0.158 nan 8.210 nan 0.000 0.425 145 L N 0.121 121.329 121.223 -0.026 0.000 2.109 145 L HA -0.137 4.203 4.340 0.000 0.000 0.207 145 L C 2.717 179.575 176.870 -0.019 0.000 1.086 145 L CA 1.167 55.994 54.840 -0.023 0.000 0.760 145 L CB -0.480 41.569 42.059 -0.018 0.000 0.910 145 L HN 0.133 nan 8.230 nan 0.000 0.437 146 R N -0.036 120.454 120.500 -0.016 0.000 2.127 146 R HA -0.139 4.201 4.340 0.000 0.000 0.238 146 R C 2.180 178.472 176.300 -0.013 0.000 1.134 146 R CA 1.187 57.281 56.100 -0.011 0.000 0.975 146 R CB -0.243 30.052 30.300 -0.009 0.000 0.865 146 R HN 0.339 nan 8.270 nan 0.000 0.447 147 L N 0.200 121.408 121.223 -0.024 0.000 2.313 147 L HA -0.061 4.279 4.340 0.000 0.000 0.214 147 L C 2.446 179.290 176.870 -0.043 0.000 1.119 147 L CA 0.802 55.620 54.840 -0.037 0.000 0.809 147 L CB -0.203 41.824 42.059 -0.052 0.000 0.933 147 L HN 0.133 nan 8.230 nan 0.000 0.449 148 K N 0.529 120.908 120.400 -0.035 0.000 2.001 148 K HA -0.115 4.205 4.320 0.000 0.000 0.208 148 K C 2.071 178.663 176.600 -0.013 0.000 1.048 148 K CA 1.413 57.681 56.287 -0.031 0.000 0.932 148 K CB -0.291 32.190 32.500 -0.031 0.000 0.715 148 K HN 0.257 nan 8.250 nan 0.000 0.437 149 G N 1.770 110.566 108.800 -0.007 0.000 2.418 149 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 149 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 149 G C 1.502 176.413 174.900 0.018 0.000 1.158 149 G CA 0.803 45.906 45.100 0.005 0.000 0.771 149 G HN 0.345 nan 8.290 nan 0.000 0.545 150 L N -0.177 121.056 121.223 0.017 0.000 2.042 150 L HA -0.022 4.318 4.340 0.000 0.000 0.210 150 L C 2.858 179.769 176.870 0.068 0.000 1.076 150 L CA 1.457 56.320 54.840 0.039 0.000 0.749 150 L CB -0.097 41.980 42.059 0.030 0.000 0.893 150 L HN 0.216 nan 8.230 nan 0.000 0.432 151 M N -0.930 118.690 119.600 0.035 0.000 2.349 151 M HA -0.107 4.373 4.480 0.000 0.000 0.266 151 M C 1.728 178.115 176.300 0.144 0.000 1.076 151 M CA 0.726 56.080 55.300 0.090 0.000 1.126 151 M CB -0.411 32.124 32.600 -0.108 0.000 1.392 151 M HN 0.317 nan 8.290 nan 0.000 0.440 152 N N 0.426 119.168 118.700 0.071 0.000 2.142 152 N HA -0.077 4.663 4.740 0.000 0.000 0.186 152 N C 1.769 177.310 175.510 0.053 0.000 1.023 152 N CA 1.347 54.431 53.050 0.057 0.000 0.852 152 N CB -0.282 38.220 38.487 0.026 0.000 0.998 152 N HN 0.181 nan 8.380 nan 0.000 0.424 153 S N 1.221 116.952 115.700 0.051 0.000 2.348 153 S HA -0.016 4.454 4.470 0.000 0.000 0.221 153 S C 1.994 176.620 174.600 0.043 0.000 1.033 153 S CA 0.612 58.835 58.200 0.040 0.000 1.010 153 S CB -0.113 63.112 63.200 0.042 0.000 0.891 153 S HN 0.213 nan 8.310 nan 0.000 0.442 154 I N 1.214 121.833 120.570 0.082 0.000 2.208 154 I HA -0.127 4.043 4.170 0.000 0.000 0.245 154 I C 2.269 178.358 176.117 -0.047 0.000 1.097 154 I CA 1.039 62.364 61.300 0.043 0.000 1.363 154 I CB -1.283 36.783 38.000 0.111 0.000 1.051 154 I HN 0.248 nan 8.210 nan 0.000 0.413 155 L N 1.177 122.415 121.223 0.024 0.000 2.017 155 L HA -0.149 4.191 4.340 0.000 0.000 0.208 155 L C 2.680 179.530 176.870 -0.034 0.000 1.073 155 L CA 2.159 56.988 54.840 -0.018 0.000 0.745 155 L CB -1.008 41.106 42.059 0.090 0.000 0.894 155 L HN 0.216 nan 8.230 nan 0.000 0.432 156 A N -1.132 121.678 122.820 -0.016 0.000 1.849 156 A HA -0.347 3.973 4.320 0.000 0.000 0.217 156 A C 2.169 179.718 177.584 -0.058 0.000 1.202 156 A CA 2.185 54.197 52.037 -0.042 0.000 0.629 156 A CB -0.877 18.106 19.000 -0.029 0.000 0.834 156 A HN 0.583 nan 8.150 nan 0.000 0.447 157 Q N -0.219 119.555 119.800 -0.043 0.000 2.217 157 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 157 Q C 1.620 177.581 176.000 -0.065 0.000 0.988 157 Q CA 1.843 57.619 55.803 -0.045 0.000 0.878 157 Q CB -0.393 28.332 28.738 -0.021 0.000 0.909 157 Q HN 0.818 nan 8.270 nan 0.000 0.424 158 N N -0.167 118.477 118.700 -0.093 0.000 2.550 158 N HA -0.035 4.705 4.740 0.000 0.000 0.186 158 N C -0.185 175.269 175.510 -0.093 0.000 1.110 158 N CA 0.269 53.251 53.050 -0.113 0.000 0.912 158 N CB 0.319 38.694 38.487 -0.186 0.000 0.968 158 N HN 0.127 nan 8.380 nan 0.000 0.448 159 S N -2.152 113.492 115.700 -0.092 0.000 2.618 159 S HA 0.455 4.926 4.470 0.000 0.000 0.277 159 S C 0.616 175.140 174.600 -0.126 0.000 1.138 159 S CA -0.941 57.193 58.200 -0.110 0.000 0.844 159 S CB 1.515 64.633 63.200 -0.137 0.000 1.127 159 S HN -0.004 nan 8.310 nan 0.000 0.474 160 G N 0.417 109.133 108.800 -0.140 0.000 3.094 160 G HA2 0.191 4.151 3.960 0.000 0.000 0.208 160 G HA3 0.191 4.151 3.960 0.000 0.000 0.208 160 G C 0.194 175.000 174.900 -0.156 0.000 1.189 160 G CA -0.048 44.977 45.100 -0.124 0.000 0.856 160 G HN 0.508 nan 8.290 nan 0.000 0.510 161 Q N 0.589 120.266 119.800 -0.206 0.000 2.260 161 Q HA 0.377 4.717 4.340 0.000 0.000 0.238 161 Q C 0.487 176.413 176.000 -0.124 0.000 0.948 161 Q CA -0.271 55.401 55.803 -0.219 0.000 0.895 161 Q CB 1.459 29.999 28.738 -0.331 0.000 1.218 161 Q HN 0.299 nan 8.270 nan 0.000 0.470 162 S N -0.077 115.564 115.700 -0.099 0.000 2.646 162 S HA 0.221 4.691 4.470 0.000 0.000 0.276 162 S C 0.940 175.512 174.600 -0.047 0.000 1.222 162 S CA -0.742 57.421 58.200 -0.061 0.000 1.014 162 S CB 0.817 63.989 63.200 -0.047 0.000 0.991 162 S HN 0.571 nan 8.310 nan 0.000 0.533 163 L N 0.954 122.159 121.223 -0.030 0.000 2.127 163 L HA -0.057 4.283 4.340 0.000 0.000 0.211 163 L C 2.397 179.256 176.870 -0.018 0.000 1.089 163 L CA 2.094 56.924 54.840 -0.018 0.000 0.757 163 L CB -0.985 41.068 42.059 -0.010 0.000 0.899 163 L HN 1.011 nan 8.230 nan 0.000 0.434 164 E N -1.279 118.909 120.200 -0.020 0.000 2.047 164 E HA -0.285 4.065 4.350 0.000 0.000 0.191 164 E C 2.157 178.744 176.600 -0.022 0.000 0.987 164 E CA 1.018 57.407 56.400 -0.017 0.000 0.799 164 E CB -0.042 29.649 29.700 -0.015 0.000 0.752 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 Q N 0.400 120.182 119.800 -0.031 0.000 2.124 165 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 165 Q C 1.903 177.884 176.000 -0.033 0.000 0.977 165 Q CA 1.269 57.051 55.803 -0.034 0.000 0.850 165 Q CB -0.053 28.650 28.738 -0.059 0.000 0.901 165 Q HN 0.308 nan 8.270 nan 0.000 0.429 166 I N 0.123 120.676 120.570 -0.028 0.000 2.233 166 I HA -0.115 4.055 4.170 0.000 0.000 0.243 166 I C 2.101 178.201 176.117 -0.028 0.000 1.093 166 I CA 1.276 62.569 61.300 -0.012 0.000 1.380 166 I CB -1.678 36.325 38.000 0.005 0.000 1.067 166 I HN 0.278 nan 8.210 nan 0.000 0.413 167 A N 0.453 123.261 122.820 -0.020 0.000 2.024 167 A HA -0.191 4.129 4.320 0.000 0.000 0.220 167 A C 2.275 179.845 177.584 -0.023 0.000 1.164 167 A CA 1.434 53.461 52.037 -0.017 0.000 0.643 167 A CB -0.296 18.698 19.000 -0.011 0.000 0.806 167 A HN 0.243 nan 8.150 nan 0.000 0.451 168 K N -0.246 120.135 120.400 -0.032 0.000 2.098 168 K HA -0.030 4.290 4.320 0.000 0.000 0.203 168 K C 1.018 177.585 176.600 -0.055 0.000 1.051 168 K CA 1.090 57.360 56.287 -0.027 0.000 0.957 168 K CB -0.328 32.163 32.500 -0.015 0.000 0.738 168 K HN 0.418 nan 8.250 nan 0.000 0.447 169 D N 0.344 120.656 120.400 -0.147 0.000 2.312 169 D HA -0.069 4.571 4.640 0.000 0.000 0.211 169 D C 1.486 177.641 176.300 -0.242 0.000 0.964 169 D CA 1.098 54.882 54.000 -0.360 0.000 0.877 169 D CB 0.165 40.435 40.800 -0.883 0.000 0.924 169 D HN 0.338 nan 8.370 nan 0.000 0.515 170 T N -2.789 111.703 114.554 -0.104 0.000 3.069 170 T HA 0.006 4.356 4.350 0.000 0.000 0.252 170 T C 1.334 176.050 174.700 0.026 0.000 1.053 170 T CA -0.054 62.042 62.100 -0.007 0.000 0.964 170 T CB 0.383 69.258 68.868 0.012 0.000 1.005 170 T HN -0.203 nan 8.240 nan 0.000 0.532 171 D N 1.656 122.063 120.400 0.011 0.000 2.228 171 D HA -0.071 4.569 4.640 0.000 0.000 0.203 171 D C 0.876 177.193 176.300 0.028 0.000 0.988 171 D CA 1.048 55.054 54.000 0.011 0.000 0.864 171 D CB 0.259 41.068 40.800 0.014 0.000 0.928 171 D HN 0.471 nan 8.370 nan 0.000 0.469 172 R N -0.574 119.970 120.500 0.073 0.000 2.799 172 R HA 0.273 4.613 4.340 0.000 0.000 0.270 172 R C -1.296 175.103 176.300 0.164 0.000 1.010 172 R CA -0.940 55.221 56.100 0.102 0.000 0.916 172 R CB 0.986 31.348 30.300 0.104 0.000 1.228 172 R HN -0.084 nan 8.270 nan 0.000 0.469 173 D N 1.293 121.801 120.400 0.180 0.000 2.586 173 D HA -0.076 4.564 4.640 0.000 0.000 0.234 173 D C -1.005 175.425 176.300 0.216 0.000 1.132 173 D CA 1.143 55.238 54.000 0.158 0.000 0.860 173 D CB 0.151 41.093 40.800 0.236 0.000 1.159 173 D HN 0.188 nan 8.370 nan 0.000 0.490 174 F N 3.962 123.860 119.950 -0.086 0.000 2.443 174 F HA 0.268 4.795 4.527 0.000 0.000 0.369 174 F C -1.257 174.464 175.800 -0.131 0.000 1.090 174 F CA -0.865 57.103 58.000 -0.052 0.000 1.129 174 F CB 0.183 39.120 39.000 -0.105 0.000 1.367 174 F HN 0.180 nan 8.300 nan 0.000 0.465 175 Y N 5.432 125.564 120.300 -0.280 0.000 2.304 175 Y HA 0.596 5.146 4.550 0.000 0.000 0.328 175 Y C 0.259 175.936 175.900 -0.371 0.000 1.123 175 Y CA -0.410 57.552 58.100 -0.231 0.000 1.218 175 Y CB 1.101 39.471 38.460 -0.150 0.000 1.207 175 Y HN 0.437 nan 8.280 nan 0.000 0.495 176 M N 0.896 120.442 119.600 -0.090 0.000 2.631 176 M HA 0.434 4.914 4.480 0.000 0.000 0.288 176 M C -0.305 175.983 176.300 -0.020 0.000 1.260 176 M CA -0.796 54.437 55.300 -0.112 0.000 0.842 176 M CB 2.474 35.013 32.600 -0.101 0.000 1.743 176 M HN 0.581 nan 8.290 nan 0.000 0.461 177 S N -0.302 115.390 115.700 -0.014 0.000 2.719 177 S HA 0.703 5.173 4.470 0.000 0.000 0.285 177 S C 0.904 175.515 174.600 0.017 0.000 1.137 177 S CA 0.187 58.393 58.200 0.011 0.000 1.012 177 S CB 1.442 64.645 63.200 0.006 0.000 1.134 177 S HN 0.711 nan 8.310 nan 0.000 0.544 178 A N 1.945 124.774 122.820 0.015 0.000 1.845 178 A HA -0.043 4.277 4.320 0.000 0.000 0.215 178 A C 2.037 179.637 177.584 0.027 0.000 1.195 178 A CA 1.352 53.401 52.037 0.019 0.000 0.616 178 A CB -0.818 18.181 19.000 -0.001 0.000 0.832 178 A HN 0.747 nan 8.150 nan 0.000 0.443 179 K N 0.283 120.692 120.400 0.014 0.000 2.103 179 K HA -0.157 4.163 4.320 0.000 0.000 0.207 179 K C 1.704 178.333 176.600 0.048 0.000 1.048 179 K CA 1.654 57.957 56.287 0.025 0.000 0.930 179 K CB -0.528 31.979 32.500 0.013 0.000 0.716 179 K HN 0.735 nan 8.250 nan 0.000 0.444 180 E N 0.323 120.550 120.200 0.045 0.000 2.204 180 E HA -0.098 4.252 4.350 0.000 0.000 0.194 180 E C 1.909 178.578 176.600 0.115 0.000 0.989 180 E CA 0.830 57.271 56.400 0.068 0.000 0.824 180 E CB -0.037 29.676 29.700 0.021 0.000 0.756 180 E HN 0.287 nan 8.360 nan 0.000 0.477 181 A N 1.847 124.720 122.820 0.088 0.000 1.930 181 A HA -0.156 4.164 4.320 0.000 0.000 0.215 181 A C 2.082 179.742 177.584 0.127 0.000 1.176 181 A CA 1.221 53.324 52.037 0.111 0.000 0.632 181 A CB -0.227 18.813 19.000 0.066 0.000 0.819 181 A HN 0.051 nan 8.150 nan 0.000 0.445 182 K N -0.527 119.928 120.400 0.091 0.000 2.001 182 K HA -0.169 4.151 4.320 0.000 0.000 0.208 182 K C 1.904 178.553 176.600 0.082 0.000 1.048 182 K CA 1.486 57.818 56.287 0.074 0.000 0.932 182 K CB -0.158 32.377 32.500 0.058 0.000 0.715 182 K HN 0.260 nan 8.250 nan 0.000 0.437 183 E N -0.046 120.211 120.200 0.096 0.000 2.153 183 E HA -0.188 4.162 4.350 0.000 0.000 0.194 183 E C 1.735 178.410 176.600 0.126 0.000 0.988 183 E CA 0.958 57.415 56.400 0.094 0.000 0.811 183 E CB -0.213 29.545 29.700 0.096 0.000 0.746 183 E HN 0.407 nan 8.360 nan 0.000 0.466 184 Y N -0.075 120.253 120.300 0.047 0.000 2.439 184 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 184 Y C 1.357 177.267 175.900 0.018 0.000 1.130 184 Y CA 1.614 59.745 58.100 0.051 0.000 1.254 184 Y CB 0.311 38.829 38.460 0.097 0.000 1.000 184 Y HN 0.151 nan 8.280 nan 0.000 0.554 185 G N -0.557 108.295 108.800 0.087 0.000 2.135 185 G HA2 -0.232 3.728 3.960 0.000 0.000 0.183 185 G HA3 -0.232 3.728 3.960 0.000 0.000 0.183 185 G C 0.689 175.605 174.900 0.027 0.000 1.004 185 G CA 0.322 45.422 45.100 0.000 0.000 0.677 185 G HN 0.403 nan 8.290 nan 0.000 0.512 186 L N -0.116 121.165 121.223 0.098 0.000 2.202 186 L HA 0.413 4.753 4.340 0.000 0.000 0.205 186 L C 1.778 178.645 176.870 -0.005 0.000 1.083 186 L CA 1.034 55.906 54.840 0.053 0.000 0.790 186 L CB -0.172 41.945 42.059 0.096 0.000 0.942 186 L HN 0.579 nan 8.230 nan 0.000 0.452 187 I N -4.922 115.655 120.570 0.012 0.000 3.023 187 I HA 0.358 4.528 4.170 0.000 0.000 0.312 187 I C -0.052 176.059 176.117 -0.010 0.000 1.056 187 I CA -0.784 60.506 61.300 -0.017 0.000 1.033 187 I CB 1.666 39.676 38.000 0.017 0.000 1.233 187 I HN -0.161 nan 8.210 nan 0.000 0.462 188 D N 1.018 121.399 120.400 -0.032 0.000 2.277 188 D HA 0.053 4.693 4.640 0.000 0.000 0.209 188 D C 0.205 176.549 176.300 0.073 0.000 0.970 188 D CA 1.032 55.030 54.000 -0.003 0.000 0.874 188 D CB 0.572 41.338 40.800 -0.056 0.000 0.982 188 D HN 0.626 nan 8.370 nan 0.000 0.504 189 K N -0.335 120.156 120.400 0.151 0.000 2.568 189 K HA 0.383 4.703 4.320 0.000 0.000 0.273 189 K C -1.856 174.855 176.600 0.185 0.000 0.951 189 K CA -0.713 55.678 56.287 0.174 0.000 0.854 189 K CB 2.115 34.738 32.500 0.205 0.000 1.424 189 K HN -0.296 nan 8.250 nan 0.000 0.427 190 V N 4.135 124.103 119.914 0.091 0.000 2.328 190 V HA 0.282 4.402 4.120 0.000 0.000 0.278 190 V C 0.280 176.374 176.094 -0.001 0.000 1.021 190 V CA -0.865 61.465 62.300 0.050 0.000 0.838 190 V CB 0.775 32.609 31.823 0.019 0.000 0.999 190 V HN 0.620 nan 8.190 nan 0.000 0.447 191 L N 4.687 125.889 121.223 -0.034 0.000 2.473 191 L HA 0.364 4.704 4.340 0.000 0.000 0.265 191 L C 0.221 177.056 176.870 -0.059 0.000 1.243 191 L CA 0.147 54.932 54.840 -0.092 0.000 0.822 191 L CB 0.179 42.150 42.059 -0.147 0.000 1.101 191 L HN 0.640 nan 8.230 nan 0.000 0.507 192 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 192 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481