REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zl3_1_N 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 0.000 176.280 176.300 -0.034 0.000 2.045 20 D CA 0.000 54.001 54.000 0.002 0.000 0.868 20 D CB 0.000 40.822 40.800 0.037 0.000 0.688 21 I N 3.022 123.528 120.570 -0.108 0.000 2.353 21 I HA -0.166 4.004 4.170 0.000 0.000 0.248 21 I C 1.035 177.014 176.117 -0.229 0.000 1.119 21 I CA 0.913 62.085 61.300 -0.214 0.000 1.417 21 I CB 0.103 37.890 38.000 -0.355 0.000 1.078 21 I HN 0.435 nan 8.210 nan 0.000 0.421 22 Y N 0.520 120.802 120.300 -0.029 0.000 2.263 22 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 22 Y C 2.847 178.728 175.900 -0.030 0.000 1.130 22 Y CA 1.341 59.423 58.100 -0.030 0.000 1.179 22 Y CB -0.775 37.669 38.460 -0.026 0.000 0.998 22 Y HN 0.122 nan 8.280 nan 0.000 0.532 23 S N -0.210 115.557 115.700 0.112 0.000 2.368 23 S HA -0.176 4.294 4.470 0.000 0.000 0.225 23 S C 2.130 176.744 174.600 0.023 0.000 1.030 23 S CA 0.930 59.153 58.200 0.038 0.000 0.999 23 S CB -0.199 63.006 63.200 0.008 0.000 0.844 23 S HN 0.267 nan 8.310 nan 0.000 0.459 24 R N 1.364 121.868 120.500 0.007 0.000 2.081 24 R HA 0.064 4.404 4.340 0.000 0.000 0.235 24 R C 2.105 178.411 176.300 0.011 0.000 1.131 24 R CA 1.175 57.275 56.100 0.000 0.000 0.960 24 R CB -1.043 29.241 30.300 -0.026 0.000 0.856 24 R HN 0.432 nan 8.270 nan 0.000 0.436 25 L N 0.432 121.657 121.223 0.004 0.000 2.201 25 L HA -0.180 4.160 4.340 0.000 0.000 0.212 25 L C 2.350 179.254 176.870 0.055 0.000 1.105 25 L CA 0.418 55.265 54.840 0.011 0.000 0.775 25 L CB -0.376 41.675 42.059 -0.012 0.000 0.913 25 L HN 0.136 nan 8.230 nan 0.000 0.440 26 L N 0.015 121.282 121.223 0.073 0.000 2.056 26 L HA -0.145 4.195 4.340 0.000 0.000 0.207 26 L C 2.441 179.393 176.870 0.136 0.000 1.078 26 L CA 1.688 56.591 54.840 0.105 0.000 0.749 26 L CB -0.513 41.587 42.059 0.067 0.000 0.901 26 L HN 0.046 nan 8.230 nan 0.000 0.433 27 K N -0.088 120.378 120.400 0.110 0.000 2.442 27 K HA -0.118 4.202 4.320 0.000 0.000 0.199 27 K C 0.554 177.210 176.600 0.095 0.000 1.044 27 K CA 0.929 57.289 56.287 0.121 0.000 0.941 27 K CB -0.427 32.122 32.500 0.083 0.000 0.759 27 K HN 0.438 nan 8.250 nan 0.000 0.472 28 D N 0.245 120.693 120.400 0.080 0.000 2.424 28 D HA 0.079 4.719 4.640 0.000 0.000 0.220 28 D C -0.296 176.056 176.300 0.087 0.000 1.150 28 D CA -0.095 53.945 54.000 0.067 0.000 0.831 28 D CB 0.309 41.136 40.800 0.046 0.000 0.981 28 D HN 0.047 nan 8.370 nan 0.000 0.500 29 R N 0.070 120.636 120.500 0.109 0.000 3.423 29 R HA -0.162 4.178 4.340 0.000 0.000 0.271 29 R C -0.508 175.880 176.300 0.146 0.000 1.093 29 R CA 0.435 56.609 56.100 0.123 0.000 0.730 29 R CB -2.496 27.861 30.300 0.095 0.000 1.190 29 R HN 0.311 nan 8.270 nan 0.000 0.437 30 I N 0.935 121.592 120.570 0.145 0.000 2.406 30 I HA 0.372 4.542 4.170 0.000 0.000 0.290 30 I C 0.278 176.494 176.117 0.166 0.000 0.999 30 I CA -1.016 60.391 61.300 0.178 0.000 1.124 30 I CB 2.191 40.245 38.000 0.089 0.000 1.289 30 I HN -0.184 nan 8.210 nan 0.000 0.441 31 V N 7.411 127.454 119.914 0.214 0.000 2.604 31 V HA 0.472 4.592 4.120 0.000 0.000 0.305 31 V C -0.258 175.955 176.094 0.198 0.000 1.043 31 V CA -0.610 61.792 62.300 0.170 0.000 0.888 31 V CB 2.292 34.203 31.823 0.145 0.000 0.995 31 V HN 0.458 nan 8.190 nan 0.000 0.429 32 L N 5.369 126.674 121.223 0.137 0.000 2.316 32 L HA 0.495 4.835 4.340 0.000 0.000 0.280 32 L C -0.823 176.095 176.870 0.079 0.000 1.006 32 L CA -0.659 54.262 54.840 0.135 0.000 0.836 32 L CB 1.635 43.765 42.059 0.119 0.000 1.221 32 L HN 0.442 nan 8.230 nan 0.000 0.418 33 L N 3.480 124.760 121.223 0.095 0.000 2.270 33 L HA 0.446 4.786 4.340 0.000 0.000 0.286 33 L C -0.129 176.774 176.870 0.055 0.000 1.059 33 L CA 0.466 55.342 54.840 0.060 0.000 0.839 33 L CB 1.061 43.161 42.059 0.067 0.000 1.221 33 L HN 0.489 nan 8.230 nan 0.000 0.431 34 S N 3.791 119.507 115.700 0.028 0.000 2.473 34 S HA 0.881 5.351 4.470 0.000 0.000 0.307 34 S C 0.092 174.701 174.600 0.016 0.000 1.094 34 S CA 0.314 58.532 58.200 0.030 0.000 1.070 34 S CB 0.644 63.860 63.200 0.027 0.000 1.019 34 S HN 1.562 nan 8.310 nan 0.000 0.480 35 G N 3.684 112.498 108.800 0.024 0.000 2.741 35 G HA2 -0.144 3.816 3.960 0.000 0.000 0.222 35 G HA3 -0.144 3.816 3.960 0.000 0.000 0.222 35 G C -0.803 174.106 174.900 0.015 0.000 1.364 35 G CA -0.646 44.464 45.100 0.018 0.000 0.866 35 G HN 0.735 nan 8.290 nan 0.000 0.555 36 E N -0.521 119.686 120.200 0.013 0.000 2.604 36 E HA 0.079 4.429 4.350 0.000 0.000 0.267 36 E C 0.698 177.305 176.600 0.012 0.000 0.970 36 E CA 0.725 57.132 56.400 0.012 0.000 0.956 36 E CB 0.338 30.045 29.700 0.011 0.000 0.939 36 E HN 0.451 nan 8.360 nan 0.000 0.465 37 I N 3.365 123.943 120.570 0.014 0.000 2.336 37 I HA 0.167 4.338 4.170 0.000 0.000 0.292 37 I C 0.324 176.448 176.117 0.012 0.000 0.991 37 I CA -0.437 60.873 61.300 0.017 0.000 1.227 37 I CB 0.958 38.972 38.000 0.024 0.000 1.366 37 I HN 0.511 nan 8.210 nan 0.000 0.466 38 N N 2.291 120.998 118.700 0.011 0.000 3.039 38 N HA 0.263 5.003 4.740 0.000 0.000 0.257 38 N C -0.208 175.307 175.510 0.009 0.000 1.497 38 N CA -0.738 52.317 53.050 0.008 0.000 0.861 38 N CB 0.552 39.041 38.487 0.005 0.000 1.479 38 N HN 0.214 nan 8.380 nan 0.000 0.547 39 D N -0.145 120.259 120.400 0.007 0.000 2.123 39 D HA -0.122 4.518 4.640 0.000 0.000 0.196 39 D C 1.251 177.556 176.300 0.007 0.000 0.992 39 D CA 1.651 55.655 54.000 0.008 0.000 0.833 39 D CB -0.346 40.456 40.800 0.005 0.000 0.954 39 D HN 0.503 nan 8.370 nan 0.000 0.455 40 S N 0.094 115.796 115.700 0.003 0.000 2.363 40 S HA -0.137 4.333 4.470 0.000 0.000 0.218 40 S C 2.421 177.021 174.600 -0.001 0.000 1.035 40 S CA 1.267 59.466 58.200 -0.001 0.000 1.043 40 S CB -0.559 62.637 63.200 -0.006 0.000 0.986 40 S HN 0.098 nan 8.310 nan 0.000 0.423 41 V N 2.518 122.431 119.914 -0.002 0.000 2.324 41 V HA -0.263 3.857 4.120 0.000 0.000 0.250 41 V C 2.663 178.763 176.094 0.010 0.000 1.060 41 V CA 1.815 64.113 62.300 -0.003 0.000 1.042 41 V CB -1.491 30.331 31.823 -0.001 0.000 0.650 41 V HN 0.564 nan 8.190 nan 0.000 0.450 42 A N -0.381 122.450 122.820 0.019 0.000 1.933 42 A HA -0.216 4.104 4.320 0.000 0.000 0.218 42 A C 2.483 180.086 177.584 0.033 0.000 1.175 42 A CA 2.255 54.311 52.037 0.032 0.000 0.628 42 A CB -0.709 18.311 19.000 0.033 0.000 0.814 42 A HN 0.508 nan 8.150 nan 0.000 0.444 43 S N -0.666 115.048 115.700 0.023 0.000 2.383 43 S HA -0.119 4.351 4.470 0.000 0.000 0.227 43 S C 2.309 176.924 174.600 0.025 0.000 1.026 43 S CA 1.331 59.546 58.200 0.025 0.000 0.981 43 S CB -0.277 62.933 63.200 0.016 0.000 0.818 43 S HN 0.690 nan 8.310 nan 0.000 0.472 44 S N 1.047 116.755 115.700 0.013 0.000 2.355 44 S HA -0.062 4.408 4.470 0.000 0.000 0.222 44 S C 1.760 176.375 174.600 0.024 0.000 1.031 44 S CA 0.951 59.155 58.200 0.005 0.000 0.993 44 S CB -0.325 62.864 63.200 -0.018 0.000 0.859 44 S HN 0.318 nan 8.310 nan 0.000 0.453 45 I N 1.328 121.919 120.570 0.034 0.000 2.226 45 I HA -0.103 4.067 4.170 0.000 0.000 0.245 45 I C 2.364 178.526 176.117 0.074 0.000 1.100 45 I CA 0.886 62.219 61.300 0.056 0.000 1.374 45 I CB -0.719 37.318 38.000 0.062 0.000 1.057 45 I HN 0.144 nan 8.210 nan 0.000 0.413 46 V N 0.627 120.583 119.914 0.071 0.000 2.343 46 V HA -0.322 3.798 4.120 0.000 0.000 0.247 46 V C 2.675 178.825 176.094 0.092 0.000 1.051 46 V CA 1.906 64.256 62.300 0.084 0.000 1.036 46 V CB -1.175 30.693 31.823 0.074 0.000 0.654 46 V HN 0.510 nan 8.190 nan 0.000 0.451 47 A N -0.691 122.175 122.820 0.076 0.000 1.865 47 A HA -0.332 3.988 4.320 0.000 0.000 0.217 47 A C 2.152 179.810 177.584 0.124 0.000 1.191 47 A CA 2.276 54.363 52.037 0.083 0.000 0.623 47 A CB -0.554 18.473 19.000 0.045 0.000 0.826 47 A HN 0.644 nan 8.150 nan 0.000 0.444 48 Q N -0.509 119.356 119.800 0.108 0.000 2.079 48 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 48 Q C 2.160 178.287 176.000 0.212 0.000 0.974 48 Q CA 1.364 57.263 55.803 0.160 0.000 0.840 48 Q CB -0.336 28.465 28.738 0.105 0.000 0.898 48 Q HN 0.672 nan 8.270 nan 0.000 0.430 49 L N 0.379 121.689 121.223 0.145 0.000 2.012 49 L HA -0.224 4.116 4.340 0.000 0.000 0.210 49 L C 2.336 179.265 176.870 0.099 0.000 1.073 49 L CA 1.093 56.003 54.840 0.118 0.000 0.748 49 L CB -0.465 41.654 42.059 0.100 0.000 0.891 49 L HN 0.282 nan 8.230 nan 0.000 0.431 50 L N -1.402 119.887 121.223 0.109 0.000 2.083 50 L HA -0.248 4.092 4.340 0.000 0.000 0.209 50 L C 2.546 179.460 176.870 0.073 0.000 1.083 50 L CA 1.079 55.964 54.840 0.074 0.000 0.752 50 L CB -0.562 41.554 42.059 0.096 0.000 0.899 50 L HN 0.186 nan 8.230 nan 0.000 0.433 51 F N 1.093 121.053 119.950 0.017 0.000 2.046 51 F HA -0.249 4.278 4.527 0.000 0.000 0.297 51 F C 2.228 178.034 175.800 0.010 0.000 1.123 51 F CA 1.684 59.692 58.000 0.014 0.000 1.199 51 F CB -0.414 38.599 39.000 0.021 0.000 0.972 51 F HN -0.154 nan 8.300 nan 0.000 0.474 52 L N 0.123 121.291 121.223 -0.092 0.000 2.042 52 L HA -0.230 4.110 4.340 0.000 0.000 0.210 52 L C 2.456 179.212 176.870 -0.190 0.000 1.076 52 L CA 1.730 56.461 54.840 -0.182 0.000 0.749 52 L CB -1.091 40.988 42.059 0.032 0.000 0.893 52 L HN 0.244 nan 8.230 nan 0.000 0.432 53 E N 1.061 121.193 120.200 -0.113 0.000 2.086 53 E HA -0.294 4.056 4.350 0.000 0.000 0.205 53 E C 2.054 178.562 176.600 -0.154 0.000 1.027 53 E CA 2.294 58.625 56.400 -0.114 0.000 0.830 53 E CB -0.234 29.407 29.700 -0.099 0.000 0.751 53 E HN 0.399 nan 8.360 nan 0.000 0.456 54 A N -0.096 122.609 122.820 -0.193 0.000 1.929 54 A HA -0.090 4.230 4.320 0.000 0.000 0.216 54 A C 2.192 179.629 177.584 -0.244 0.000 1.176 54 A CA 1.584 53.505 52.037 -0.194 0.000 0.628 54 A CB -0.708 18.188 19.000 -0.174 0.000 0.816 54 A HN 0.322 nan 8.150 nan 0.000 0.444 55 E N 0.362 120.323 120.200 -0.399 0.000 2.049 55 E HA -0.166 4.184 4.350 0.000 0.000 0.198 55 E C -0.078 176.404 176.600 -0.196 0.000 1.007 55 E CA 1.641 57.810 56.400 -0.385 0.000 0.809 55 E CB 0.047 29.410 29.700 -0.562 0.000 0.749 55 E HN 0.447 nan 8.360 nan 0.000 0.450 56 D N -2.110 118.197 120.400 -0.155 0.000 2.318 56 D HA 0.073 4.713 4.640 0.000 0.000 0.233 56 D C -2.312 173.941 176.300 -0.078 0.000 1.348 56 D CA -1.227 52.718 54.000 -0.092 0.000 0.983 56 D CB 1.294 42.057 40.800 -0.062 0.000 1.416 56 D HN -0.032 nan 8.370 nan 0.000 0.558 57 P HA -0.074 nan 4.420 nan 0.000 0.229 57 P C 0.628 177.898 177.300 -0.050 0.000 1.150 57 P CA 0.820 63.878 63.100 -0.070 0.000 0.765 57 P CB 0.806 32.462 31.700 -0.074 0.000 0.783 58 E N -0.435 119.742 120.200 -0.038 0.000 2.399 58 E HA 0.126 4.476 4.350 0.000 0.000 0.205 58 E C 0.609 177.201 176.600 -0.014 0.000 0.906 58 E CA 0.173 56.558 56.400 -0.025 0.000 0.998 58 E CB 0.328 30.015 29.700 -0.022 0.000 1.002 58 E HN 0.367 nan 8.360 nan 0.000 0.501 59 K N 1.700 122.092 120.400 -0.012 0.000 2.219 59 K HA 0.097 4.417 4.320 0.000 0.000 0.258 59 K C -0.144 176.463 176.600 0.011 0.000 1.008 59 K CA -0.287 56.001 56.287 0.002 0.000 0.928 59 K CB 0.499 33.001 32.500 0.004 0.000 0.983 59 K HN -0.134 nan 8.250 nan 0.000 0.484 60 D N 0.922 121.337 120.400 0.026 0.000 2.360 60 D HA 0.256 4.896 4.640 0.000 0.000 0.242 60 D C -0.201 176.130 176.300 0.052 0.000 1.184 60 D CA 0.100 54.123 54.000 0.038 0.000 0.930 60 D CB 0.599 41.430 40.800 0.052 0.000 1.161 60 D HN 0.242 nan 8.370 nan 0.000 0.447 61 I N 0.166 120.772 120.570 0.060 0.000 2.466 61 I HA 0.370 4.540 4.170 0.000 0.000 0.289 61 I C 0.331 176.505 176.117 0.095 0.000 1.026 61 I CA -0.800 60.550 61.300 0.082 0.000 1.078 61 I CB 2.200 40.245 38.000 0.074 0.000 1.249 61 I HN 0.233 nan 8.210 nan 0.000 0.429 62 G N 6.355 115.241 108.800 0.143 0.000 2.347 62 G HA2 0.519 4.479 3.960 0.000 0.000 0.314 62 G HA3 0.519 4.479 3.960 0.000 0.000 0.314 62 G C -1.100 173.906 174.900 0.177 0.000 1.126 62 G CA -0.346 44.837 45.100 0.138 0.000 0.929 62 G HN 0.399 nan 8.290 nan 0.000 0.441 63 L N 3.854 125.109 121.223 0.053 0.000 2.272 63 L HA 0.498 4.838 4.340 0.000 0.000 0.284 63 L C -1.075 175.812 176.870 0.029 0.000 1.045 63 L CA -1.332 53.567 54.840 0.099 0.000 0.842 63 L CB -0.094 42.004 42.059 0.064 0.000 1.224 63 L HN 0.456 nan 8.230 nan 0.000 0.430 64 Y N 5.685 126.029 120.300 0.074 0.000 2.393 64 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 64 Y C 0.279 176.215 175.900 0.059 0.000 1.029 64 Y CA -0.050 58.093 58.100 0.072 0.000 1.239 64 Y CB 0.514 39.019 38.460 0.076 0.000 1.170 64 Y HN 0.429 nan 8.280 nan 0.000 0.515 65 I N 3.539 124.187 120.570 0.131 0.000 2.441 65 I HA 0.306 4.476 4.170 0.000 0.000 0.295 65 I C -0.278 175.892 176.117 0.088 0.000 0.994 65 I CA -0.689 60.667 61.300 0.093 0.000 1.144 65 I CB 1.619 39.646 38.000 0.046 0.000 1.314 65 I HN 0.548 nan 8.210 nan 0.000 0.445 66 N N 3.682 122.428 118.700 0.077 0.000 2.785 66 N HA 0.191 4.931 4.740 0.000 0.000 0.224 66 N C -1.639 173.899 175.510 0.048 0.000 1.448 66 N CA -0.119 52.970 53.050 0.065 0.000 0.748 66 N CB 1.048 39.582 38.487 0.078 0.000 1.385 66 N HN 0.558 nan 8.380 nan 0.000 0.538 67 S N 1.163 116.884 115.700 0.035 0.000 2.548 67 S HA 0.674 5.144 4.470 0.000 0.000 0.286 67 S C -2.192 172.414 174.600 0.009 0.000 1.098 67 S CA -1.439 56.775 58.200 0.024 0.000 0.930 67 S CB 1.679 64.894 63.200 0.026 0.000 1.070 67 S HN 0.256 nan 8.310 nan 0.000 0.480 68 P HA 0.305 nan 4.420 nan 0.000 0.234 68 P C 0.817 178.098 177.300 -0.031 0.000 1.175 68 P CA 0.879 63.974 63.100 -0.007 0.000 0.801 68 P CB 0.185 31.892 31.700 0.011 0.000 0.891 69 G N -1.458 107.334 108.800 -0.013 0.000 2.236 69 G HA2 0.361 4.321 3.960 0.000 0.000 0.231 69 G HA3 0.361 4.321 3.960 0.000 0.000 0.231 69 G C -0.377 174.528 174.900 0.009 0.000 1.334 69 G CA -0.051 45.042 45.100 -0.011 0.000 1.137 69 G HN 0.531 nan 8.290 nan 0.000 0.482 70 G N -2.364 106.445 108.800 0.016 0.000 2.403 70 G HA2 0.491 4.451 3.960 0.000 0.000 0.223 70 G HA3 0.491 4.451 3.960 0.000 0.000 0.223 70 G C -0.731 174.173 174.900 0.007 0.000 1.287 70 G CA 0.552 45.660 45.100 0.014 0.000 0.982 70 G HN 1.754 nan 8.290 nan 0.000 0.471 71 V N 2.062 121.977 119.914 0.002 0.000 2.485 71 V HA 0.148 4.268 4.120 0.000 0.000 0.287 71 V C 1.921 178.003 176.094 -0.020 0.000 1.022 71 V CA 0.429 62.725 62.300 -0.007 0.000 1.067 71 V CB 0.625 32.446 31.823 -0.004 0.000 0.967 71 V HN 0.578 nan 8.190 nan 0.000 0.479 72 I N 4.767 125.314 120.570 -0.038 0.000 2.099 72 I HA -0.238 3.932 4.170 0.000 0.000 0.239 72 I C 2.698 178.776 176.117 -0.065 0.000 1.066 72 I CA 2.362 63.616 61.300 -0.077 0.000 1.324 72 I CB -1.119 36.826 38.000 -0.092 0.000 1.037 72 I HN 0.874 nan 8.210 nan 0.000 0.401 73 T N -2.199 112.331 114.554 -0.040 0.000 2.803 73 T HA -0.179 4.171 4.350 0.000 0.000 0.269 73 T C 1.990 176.691 174.700 0.001 0.000 1.052 73 T CA 1.751 63.840 62.100 -0.020 0.000 1.136 73 T CB -0.869 67.990 68.868 -0.015 0.000 0.864 73 T HN 0.278 nan 8.240 nan 0.000 0.467 74 S N 1.399 117.100 115.700 0.002 0.000 2.382 74 S HA 0.070 4.540 4.470 0.000 0.000 0.228 74 S C 2.398 177.021 174.600 0.039 0.000 1.027 74 S CA 1.042 59.253 58.200 0.017 0.000 0.991 74 S CB -1.024 62.184 63.200 0.013 0.000 0.823 74 S HN 0.792 nan 8.310 nan 0.000 0.469 75 G N 1.678 110.496 108.800 0.030 0.000 2.404 75 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 75 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 75 G C 1.311 176.299 174.900 0.146 0.000 1.189 75 G CA 0.407 45.550 45.100 0.071 0.000 0.789 75 G HN 0.429 nan 8.290 nan 0.000 0.533 76 L N 1.040 122.326 121.223 0.104 0.000 2.129 76 L HA -0.153 4.187 4.340 0.000 0.000 0.212 76 L C 3.101 180.082 176.870 0.186 0.000 1.087 76 L CA 1.200 56.172 54.840 0.221 0.000 0.757 76 L CB -0.370 41.754 42.059 0.110 0.000 0.896 76 L HN 0.381 nan 8.230 nan 0.000 0.434 77 S N 0.580 116.340 115.700 0.101 0.000 2.363 77 S HA -0.226 4.244 4.470 0.000 0.000 0.218 77 S C 1.969 176.622 174.600 0.087 0.000 1.035 77 S CA 1.677 59.914 58.200 0.062 0.000 1.043 77 S CB -0.304 62.923 63.200 0.045 0.000 0.986 77 S HN 0.305 nan 8.310 nan 0.000 0.423 78 I N 0.553 121.194 120.570 0.118 0.000 2.113 78 I HA -0.225 3.945 4.170 0.000 0.000 0.242 78 I C 2.411 178.636 176.117 0.181 0.000 1.064 78 I CA 2.192 63.574 61.300 0.135 0.000 1.320 78 I CB -0.734 37.348 38.000 0.137 0.000 1.028 78 I HN 0.492 nan 8.210 nan 0.000 0.406 79 Y N 2.086 122.452 120.300 0.110 0.000 2.081 79 Y HA -0.358 4.192 4.550 0.000 0.000 0.280 79 Y C 2.242 178.196 175.900 0.091 0.000 1.163 79 Y CA 1.915 60.085 58.100 0.118 0.000 1.135 79 Y CB -0.786 37.810 38.460 0.227 0.000 0.970 79 Y HN 0.213 nan 8.280 nan 0.000 0.498 80 D N -0.603 119.642 120.400 -0.258 0.000 2.149 80 D HA -0.160 4.480 4.640 0.000 0.000 0.198 80 D C 2.094 178.314 176.300 -0.134 0.000 0.990 80 D CA 2.039 55.820 54.000 -0.365 0.000 0.839 80 D CB -0.371 40.285 40.800 -0.240 0.000 0.948 80 D HN 0.462 nan 8.370 nan 0.000 0.460 81 T N 0.634 115.186 114.554 -0.004 0.000 2.833 81 T HA -0.099 4.251 4.350 0.000 0.000 0.269 81 T C 2.114 176.887 174.700 0.123 0.000 1.054 81 T CA 0.737 62.914 62.100 0.129 0.000 1.135 81 T CB -0.053 68.890 68.868 0.126 0.000 0.869 81 T HN 0.187 nan 8.240 nan 0.000 0.466 82 M N 1.378 121.019 119.600 0.069 0.000 2.086 82 M HA -0.080 4.400 4.480 0.000 0.000 0.261 82 M C 1.874 178.200 176.300 0.044 0.000 1.067 82 M CA 1.341 56.684 55.300 0.071 0.000 1.116 82 M CB -0.359 32.310 32.600 0.115 0.000 1.348 82 M HN 0.134 nan 8.290 nan 0.000 0.407 83 N N -0.518 118.176 118.700 -0.010 0.000 2.422 83 N HA -0.033 4.707 4.740 0.000 0.000 0.181 83 N C 1.341 176.904 175.510 0.087 0.000 1.080 83 N CA 0.614 53.663 53.050 -0.000 0.000 0.893 83 N CB -0.101 38.337 38.487 -0.081 0.000 0.973 83 N HN 0.209 nan 8.380 nan 0.000 0.456 84 F N 2.946 122.846 119.950 -0.082 0.000 2.098 84 F HA 0.104 4.631 4.527 0.000 0.000 0.294 84 F C 1.224 177.002 175.800 -0.037 0.000 1.107 84 F CA 0.011 57.976 58.000 -0.058 0.000 1.234 84 F CB -0.616 38.352 39.000 -0.053 0.000 1.002 84 F HN -0.157 nan 8.300 nan 0.000 0.472 85 I N -0.120 120.418 120.570 -0.052 0.000 3.246 85 I HA 0.070 4.240 4.170 0.000 0.000 0.280 85 I C 1.365 177.420 176.117 -0.103 0.000 1.239 85 I CA -0.714 60.487 61.300 -0.164 0.000 1.336 85 I CB 0.443 38.397 38.000 -0.078 0.000 1.383 85 I HN 0.024 nan 8.210 nan 0.000 0.617 86 R N 1.825 122.258 120.500 -0.111 0.000 2.062 86 R HA 0.210 4.550 4.340 0.000 0.000 0.226 86 R C -1.560 174.714 176.300 -0.043 0.000 1.125 86 R CA 0.315 56.371 56.100 -0.073 0.000 0.966 86 R CB -2.517 27.735 30.300 -0.080 0.000 0.861 86 R HN 0.621 nan 8.270 nan 0.000 0.433 87 P HA 0.082 nan 4.420 nan 0.000 0.271 87 P C -0.606 176.691 177.300 -0.005 0.000 1.218 87 P CA -0.017 63.072 63.100 -0.018 0.000 0.780 87 P CB 0.575 32.265 31.700 -0.017 0.000 0.901 88 D N 0.932 121.333 120.400 0.002 0.000 2.414 88 D HA 0.119 4.759 4.640 0.000 0.000 0.242 88 D C -0.104 176.204 176.300 0.014 0.000 1.129 88 D CA 0.185 54.188 54.000 0.005 0.000 0.885 88 D CB 0.801 41.603 40.800 0.003 0.000 1.198 88 D HN 0.022 nan 8.370 nan 0.000 0.437 89 V N 2.302 122.224 119.914 0.012 0.000 2.293 89 V HA 0.113 4.234 4.120 0.000 0.000 0.275 89 V C 0.564 176.653 176.094 -0.008 0.000 1.021 89 V CA -0.574 61.738 62.300 0.020 0.000 0.815 89 V CB 1.234 33.078 31.823 0.036 0.000 1.025 89 V HN 0.471 nan 8.190 nan 0.000 0.448 90 S N 4.306 120.003 115.700 -0.005 0.000 2.580 90 S HA 0.540 5.010 4.470 0.000 0.000 0.274 90 S C 0.277 174.829 174.600 -0.080 0.000 1.329 90 S CA -0.175 57.995 58.200 -0.050 0.000 1.036 90 S CB 0.835 64.062 63.200 0.045 0.000 0.919 90 S HN 0.941 nan 8.310 nan 0.000 0.515 91 T N 2.105 116.566 114.554 -0.154 0.000 2.824 91 T HA 0.692 5.042 4.350 0.000 0.000 0.282 91 T C -0.737 173.869 174.700 -0.156 0.000 0.993 91 T CA -0.698 61.317 62.100 -0.142 0.000 0.967 91 T CB 0.680 69.478 68.868 -0.117 0.000 0.960 91 T HN 0.403 nan 8.240 nan 0.000 0.441 92 I N 2.625 123.079 120.570 -0.192 0.000 2.439 92 I HA 0.355 4.525 4.170 0.000 0.000 0.283 92 I C 0.284 176.362 176.117 -0.065 0.000 1.023 92 I CA -0.651 60.568 61.300 -0.136 0.000 1.100 92 I CB 1.476 39.248 38.000 -0.380 0.000 1.238 92 I HN 0.897 nan 8.210 nan 0.000 0.445 93 C N 8.753 128.050 119.300 -0.005 0.000 2.514 93 C HA 0.721 5.181 4.460 0.000 0.000 0.392 93 C C 0.235 175.261 174.990 0.060 0.000 1.294 93 C CA -0.493 58.538 59.018 0.022 0.000 1.957 93 C CB -1.219 26.523 27.740 0.003 0.000 2.541 93 C HN 0.733 nan 8.230 nan 0.000 0.569 94 I N 5.152 125.775 120.570 0.088 0.000 2.533 94 I HA 0.760 4.930 4.170 0.000 0.000 0.290 94 I C 0.513 176.680 176.117 0.085 0.000 1.056 94 I CA 0.242 61.605 61.300 0.104 0.000 1.057 94 I CB 1.604 39.698 38.000 0.156 0.000 1.240 94 I HN 0.997 nan 8.210 nan 0.000 0.423 95 G N 5.160 114.006 108.800 0.077 0.000 4.886 95 G HA2 -0.269 3.691 3.960 0.000 0.000 0.305 95 G HA3 -0.269 3.691 3.960 0.000 0.000 0.305 95 G C -0.073 174.861 174.900 0.057 0.000 1.483 95 G CA 0.716 45.856 45.100 0.066 0.000 1.029 95 G HN 1.270 nan 8.290 nan 0.000 0.746 96 Q N -0.748 119.081 119.800 0.049 0.000 2.575 96 Q HA 0.693 5.033 4.340 0.000 0.000 0.290 96 Q C -1.275 174.738 176.000 0.021 0.000 0.963 96 Q CA -0.291 55.534 55.803 0.036 0.000 0.783 96 Q CB 1.653 30.418 28.738 0.046 0.000 1.467 96 Q HN 2.108 nan 8.270 nan 0.000 0.402 97 A N 0.797 123.615 122.820 -0.004 0.000 2.768 97 A HA 0.781 5.101 4.320 0.000 0.000 0.299 97 A C -1.127 176.420 177.584 -0.062 0.000 1.171 97 A CA 0.094 52.118 52.037 -0.022 0.000 0.759 97 A CB 0.823 19.807 19.000 -0.026 0.000 1.267 97 A HN 0.906 nan 8.150 nan 0.000 0.421 98 A N 1.466 124.240 122.820 -0.076 0.000 2.337 98 A HA 0.998 5.318 4.320 0.000 0.000 0.331 98 A C 0.988 178.451 177.584 -0.201 0.000 1.137 98 A CA 0.374 52.312 52.037 -0.165 0.000 0.807 98 A CB 0.679 19.586 19.000 -0.155 0.000 1.250 98 A HN 2.790 nan 8.150 nan 0.000 0.468 99 A N 0.527 123.122 122.820 -0.375 0.000 5.391 99 A HA -0.321 3.999 4.320 0.000 0.000 0.315 99 A C 1.622 179.149 177.584 -0.095 0.000 1.874 99 A CA 2.569 54.369 52.037 -0.395 0.000 0.714 99 A CB -1.782 17.011 19.000 -0.345 0.000 1.335 99 A HN 2.082 nan 8.150 nan 0.000 0.382 100 M N 0.540 120.122 119.600 -0.030 0.000 2.195 100 M HA -0.036 4.444 4.480 0.000 0.000 0.260 100 M C 1.904 178.251 176.300 0.079 0.000 1.066 100 M CA 2.879 58.193 55.300 0.023 0.000 1.089 100 M CB -1.322 31.274 32.600 -0.006 0.000 1.377 100 M HN 1.138 nan 8.290 nan 0.000 0.411 101 G N -1.086 107.726 108.800 0.020 0.000 2.422 101 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 101 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 101 G C 1.527 176.434 174.900 0.013 0.000 1.146 101 G CA 0.987 46.099 45.100 0.020 0.000 0.769 101 G HN 0.665 nan 8.290 nan 0.000 0.547 102 A N 0.269 123.083 122.820 -0.010 0.000 1.897 102 A HA 0.170 4.490 4.320 0.000 0.000 0.215 102 A C 2.120 179.705 177.584 0.003 0.000 1.181 102 A CA 1.342 53.360 52.037 -0.032 0.000 0.620 102 A CB -0.504 18.449 19.000 -0.078 0.000 0.821 102 A HN 0.363 nan 8.150 nan 0.000 0.443 103 F N 0.847 120.737 119.950 -0.101 0.000 2.069 103 F HA -0.207 4.320 4.527 0.000 0.000 0.298 103 F C 1.973 177.683 175.800 -0.150 0.000 1.113 103 F CA 2.001 59.926 58.000 -0.124 0.000 1.214 103 F CB -0.328 38.600 39.000 -0.119 0.000 0.978 103 F HN 0.147 nan 8.300 nan 0.000 0.474 104 L N -0.384 120.892 121.223 0.088 0.000 2.012 104 L HA -0.235 4.105 4.340 0.000 0.000 0.210 104 L C 2.489 179.303 176.870 -0.093 0.000 1.073 104 L CA 1.248 56.088 54.840 -0.000 0.000 0.748 104 L CB -1.016 41.104 42.059 0.102 0.000 0.891 104 L HN 0.331 nan 8.230 nan 0.000 0.431 105 L N 0.431 121.613 121.223 -0.069 0.000 1.978 105 L HA -0.302 4.038 4.340 0.000 0.000 0.218 105 L C 2.840 179.622 176.870 -0.146 0.000 1.075 105 L CA 2.555 57.341 54.840 -0.091 0.000 0.767 105 L CB -0.887 41.128 42.059 -0.074 0.000 0.890 105 L HN 0.424 nan 8.230 nan 0.000 0.434 106 S N -1.866 113.723 115.700 -0.184 0.000 2.419 106 S HA -0.217 4.253 4.470 0.000 0.000 0.233 106 S C 1.931 176.377 174.600 -0.258 0.000 1.016 106 S CA 1.161 59.234 58.200 -0.212 0.000 0.974 106 S CB -1.721 61.350 63.200 -0.214 0.000 0.786 106 S HN 0.596 nan 8.310 nan 0.000 0.492 107 C N 2.454 121.550 119.300 -0.340 0.000 2.511 107 C HA 0.344 4.804 4.460 0.000 0.000 0.277 107 C C 1.753 176.687 174.990 -0.092 0.000 1.451 107 C CA -0.629 58.217 59.018 -0.287 0.000 1.735 107 C CB -2.265 25.225 27.740 -0.418 0.000 1.704 107 C HN 0.728 nan 8.230 nan 0.000 0.571 108 G N 0.258 108.987 108.800 -0.117 0.000 2.594 108 G HA2 0.435 4.395 3.960 0.000 0.000 0.243 108 G HA3 0.435 4.395 3.960 0.000 0.000 0.243 108 G C 0.173 175.018 174.900 -0.092 0.000 1.229 108 G CA 0.134 45.175 45.100 -0.097 0.000 0.843 108 G HN 0.637 nan 8.290 nan 0.000 0.578 109 A N 0.874 123.649 122.820 -0.076 0.000 2.566 109 A HA 0.246 4.566 4.320 0.000 0.000 0.245 109 A C 0.972 178.499 177.584 -0.096 0.000 1.056 109 A CA 0.125 52.124 52.037 -0.063 0.000 0.757 109 A CB -0.022 18.952 19.000 -0.044 0.000 0.979 109 A HN 0.786 nan 8.150 nan 0.000 0.508 110 K N 2.113 122.470 120.400 -0.072 0.000 2.473 110 K HA 0.179 4.499 4.320 0.000 0.000 0.277 110 K C 1.310 177.860 176.600 -0.084 0.000 1.052 110 K CA 1.307 57.547 56.287 -0.078 0.000 1.114 110 K CB -0.325 32.145 32.500 -0.049 0.000 0.869 110 K HN 1.687 nan 8.250 nan 0.000 0.481 111 G N 3.826 112.559 108.800 -0.112 0.000 2.241 111 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 111 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 111 G C 0.049 174.845 174.900 -0.174 0.000 0.998 111 G CA 0.410 45.452 45.100 -0.097 0.000 0.621 111 G HN 0.639 nan 8.290 nan 0.000 0.519 112 K N 0.549 120.776 120.400 -0.289 0.000 3.174 112 K HA 0.385 4.705 4.320 0.000 0.000 0.207 112 K C 0.139 176.175 176.600 -0.941 0.000 1.190 112 K CA -0.363 55.596 56.287 -0.547 0.000 1.054 112 K CB 0.711 33.098 32.500 -0.187 0.000 1.154 112 K HN 0.202 nan 8.250 nan 0.000 0.495 113 R N 1.160 121.064 120.500 -0.994 0.000 2.371 113 R HA 0.355 4.695 4.340 0.000 0.000 0.312 113 R C -0.919 174.936 176.300 -0.742 0.000 0.980 113 R CA -0.455 55.212 56.100 -0.722 0.000 0.867 113 R CB 0.588 30.675 30.300 -0.356 0.000 1.163 113 R HN 0.026 nan 8.270 nan 0.000 0.492 114 F N -0.124 119.777 119.950 -0.082 0.000 2.585 114 F HA 0.695 5.222 4.527 0.000 0.000 0.350 114 F C 0.627 176.381 175.800 -0.076 0.000 1.074 114 F CA -1.179 56.776 58.000 -0.075 0.000 1.032 114 F CB 1.623 40.575 39.000 -0.081 0.000 1.330 114 F HN 0.228 nan 8.300 nan 0.000 0.495 115 S N -0.005 115.795 115.700 0.167 0.000 2.556 115 S HA 0.548 5.018 4.470 0.000 0.000 0.280 115 S C -1.430 173.202 174.600 0.053 0.000 1.141 115 S CA -0.802 57.439 58.200 0.070 0.000 0.883 115 S CB 0.552 63.765 63.200 0.023 0.000 1.103 115 S HN 0.608 nan 8.310 nan 0.000 0.453 116 L N 4.938 126.186 121.223 0.041 0.000 2.453 116 L HA 0.362 4.702 4.340 0.000 0.000 0.261 116 L C -0.916 175.930 176.870 -0.040 0.000 1.179 116 L CA -1.887 52.963 54.840 0.017 0.000 0.813 116 L CB 0.427 42.517 42.059 0.051 0.000 1.110 116 L HN 0.601 nan 8.230 nan 0.000 0.466 117 P HA -0.240 nan 4.420 nan 0.000 0.216 117 P C 0.783 177.839 177.300 -0.407 0.000 1.154 117 P CA 1.773 64.688 63.100 -0.309 0.000 0.865 117 P CB -0.029 31.397 31.700 -0.457 0.000 0.789 118 H N -1.103 117.977 119.070 0.017 0.000 2.519 118 H HA 0.322 4.878 4.556 0.000 0.000 0.289 118 H C 0.485 175.822 175.328 0.015 0.000 1.040 118 H CA -0.088 55.967 56.048 0.013 0.000 1.165 118 H CB -0.085 29.684 29.762 0.012 0.000 1.462 118 H HN 0.129 nan 8.280 nan 0.000 0.555 119 S N 1.682 117.418 115.700 0.061 0.000 2.601 119 S HA 0.353 4.823 4.470 0.000 0.000 0.271 119 S C 0.731 175.352 174.600 0.034 0.000 1.305 119 S CA -0.738 57.493 58.200 0.052 0.000 1.022 119 S CB 1.157 64.378 63.200 0.036 0.000 0.940 119 S HN 0.521 nan 8.310 nan 0.000 0.525 120 R N 0.554 121.077 120.500 0.039 0.000 2.494 120 R HA 0.716 5.056 4.340 0.000 0.000 0.305 120 R C -1.583 174.727 176.300 0.018 0.000 0.959 120 R CA -0.469 55.654 56.100 0.039 0.000 0.864 120 R CB 0.106 30.453 30.300 0.077 0.000 1.159 120 R HN 0.338 nan 8.270 nan 0.000 0.446 121 I N 3.320 123.870 120.570 -0.033 0.000 2.412 121 I HA 0.481 4.651 4.170 0.000 0.000 0.296 121 I C -0.264 175.753 176.117 -0.167 0.000 0.987 121 I CA -0.700 60.541 61.300 -0.097 0.000 1.180 121 I CB 1.888 39.806 38.000 -0.136 0.000 1.340 121 I HN 0.649 nan 8.210 nan 0.000 0.455 122 M N 7.578 127.048 119.600 -0.217 0.000 2.326 122 M HA 0.589 5.069 4.480 0.000 0.000 0.292 122 M C -1.589 174.521 176.300 -0.317 0.000 1.081 122 M CA -0.528 54.558 55.300 -0.358 0.000 0.919 122 M CB 2.004 34.267 32.600 -0.562 0.000 1.634 122 M HN 0.615 nan 8.290 nan 0.000 0.451 123 I N 1.764 122.176 120.570 -0.263 0.000 2.863 123 I HA 0.805 4.975 4.170 0.000 0.000 0.311 123 I C -0.780 175.336 176.117 -0.001 0.000 1.026 123 I CA -0.603 60.625 61.300 -0.120 0.000 1.077 123 I CB 2.317 40.296 38.000 -0.034 0.000 1.262 123 I HN 0.947 nan 8.210 nan 0.000 0.461 124 H N 1.107 120.165 119.070 -0.021 0.000 2.876 124 H HA 0.335 4.891 4.556 0.000 0.000 0.284 124 H C -1.908 173.413 175.328 -0.011 0.000 1.445 124 H CA -1.258 54.779 56.048 -0.018 0.000 1.141 124 H CB 1.074 30.802 29.762 -0.056 0.000 1.816 124 H HN 0.779 nan 8.280 nan 0.000 0.511 125 Q N 0.321 120.083 119.800 -0.063 0.000 2.256 125 Q HA 0.557 4.897 4.340 0.000 0.000 0.232 125 Q C -2.732 173.039 176.000 -0.381 0.000 0.965 125 Q CA -1.962 53.757 55.803 -0.140 0.000 0.908 125 Q CB 1.124 29.802 28.738 -0.100 0.000 1.209 125 Q HN 0.328 nan 8.270 nan 0.000 0.489 126 P HA 0.045 nan 4.420 nan 0.000 0.269 126 P C -1.085 176.086 177.300 -0.216 0.000 1.217 126 P CA 0.075 63.051 63.100 -0.206 0.000 0.783 126 P CB 0.459 32.091 31.700 -0.113 0.000 0.898 127 L N 0.661 121.788 121.223 -0.160 0.000 2.301 127 L HA 0.902 5.242 4.340 0.000 0.000 0.264 127 L C 0.719 177.550 176.870 -0.065 0.000 1.016 127 L CA -0.212 54.561 54.840 -0.111 0.000 0.821 127 L CB 2.179 44.186 42.059 -0.088 0.000 1.346 127 L HN 0.625 nan 8.230 nan 0.000 0.429 128 G N -0.409 108.363 108.800 -0.047 0.000 2.317 128 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 128 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 128 G C -1.589 173.295 174.900 -0.027 0.000 1.287 128 G CA 0.039 45.119 45.100 -0.034 0.000 0.850 128 G HN 0.918 nan 8.290 nan 0.000 0.515 129 G N -1.785 107.002 108.800 -0.022 0.000 2.682 129 G HA2 0.986 4.946 3.960 0.000 0.000 0.290 129 G HA3 0.986 4.946 3.960 0.000 0.000 0.290 129 G C -1.157 173.734 174.900 -0.015 0.000 1.425 129 G CA 0.303 45.393 45.100 -0.017 0.000 0.807 129 G HN 2.094 nan 8.290 nan 0.000 0.482 130 A N -0.255 122.557 122.820 -0.013 0.000 2.488 130 A HA 0.791 5.111 4.320 0.000 0.000 0.295 130 A C -1.024 176.554 177.584 -0.009 0.000 1.045 130 A CA -0.430 51.600 52.037 -0.012 0.000 0.703 130 A CB 2.226 21.218 19.000 -0.013 0.000 1.271 130 A HN 0.734 nan 8.150 nan 0.000 0.400 131 Q N 0.495 120.290 119.800 -0.008 0.000 2.387 131 Q HA 0.787 5.127 4.340 0.000 0.000 0.273 131 Q C 0.215 176.211 176.000 -0.006 0.000 1.089 131 Q CA 0.755 56.554 55.803 -0.007 0.000 0.824 131 Q CB 2.133 30.867 28.738 -0.006 0.000 1.367 131 Q HN 2.485 nan 8.270 nan 0.000 0.443 132 G N 1.077 109.874 108.800 -0.006 0.000 2.352 132 G HA2 -0.116 3.844 3.960 0.000 0.000 0.324 132 G HA3 -0.116 3.844 3.960 0.000 0.000 0.324 132 G C -1.254 173.643 174.900 -0.005 0.000 1.249 132 G CA -0.826 44.271 45.100 -0.005 0.000 1.053 132 G HN 0.597 nan 8.290 nan 0.000 0.492 133 Q N -0.061 119.736 119.800 -0.005 0.000 2.417 133 Q HA 0.517 4.857 4.340 0.000 0.000 0.241 133 Q C 1.825 177.822 176.000 -0.005 0.000 1.008 133 Q CA 0.101 55.901 55.803 -0.005 0.000 0.901 133 Q CB 1.201 29.936 28.738 -0.004 0.000 1.259 133 Q HN 1.262 nan 8.270 nan 0.000 0.489 134 A N 1.520 124.337 122.820 -0.005 0.000 1.903 134 A HA -0.250 4.070 4.320 0.000 0.000 0.219 134 A C 2.123 179.703 177.584 -0.006 0.000 1.191 134 A CA 2.392 54.426 52.037 -0.006 0.000 0.638 134 A CB -0.659 18.338 19.000 -0.005 0.000 0.823 134 A HN 0.719 nan 8.150 nan 0.000 0.451 135 S N -0.166 115.531 115.700 -0.005 0.000 2.382 135 S HA -0.133 4.337 4.470 0.000 0.000 0.228 135 S C 1.572 176.168 174.600 -0.006 0.000 1.027 135 S CA 1.316 59.512 58.200 -0.006 0.000 0.991 135 S CB -0.382 62.815 63.200 -0.005 0.000 0.823 135 S HN 0.643 nan 8.310 nan 0.000 0.469 136 D N 1.249 121.645 120.400 -0.006 0.000 2.123 136 D HA 0.037 4.677 4.640 0.000 0.000 0.200 136 D C 1.896 178.191 176.300 -0.008 0.000 0.976 136 D CA 0.742 54.738 54.000 -0.007 0.000 0.831 136 D CB -0.244 40.552 40.800 -0.006 0.000 0.974 136 D HN 0.357 nan 8.370 nan 0.000 0.469 137 I N 1.306 121.872 120.570 -0.008 0.000 2.226 137 I HA -0.239 3.931 4.170 0.000 0.000 0.245 137 I C 2.586 178.697 176.117 -0.010 0.000 1.100 137 I CA 1.090 62.384 61.300 -0.009 0.000 1.374 137 I CB -0.204 37.791 38.000 -0.009 0.000 1.057 137 I HN -0.007 nan 8.210 nan 0.000 0.413 138 E N 1.552 121.746 120.200 -0.009 0.000 2.077 138 E HA -0.225 4.125 4.350 0.000 0.000 0.193 138 E C 2.335 178.929 176.600 -0.010 0.000 0.989 138 E CA 1.288 57.682 56.400 -0.009 0.000 0.800 138 E CB -0.012 29.684 29.700 -0.008 0.000 0.746 138 E HN 0.445 nan 8.360 nan 0.000 0.452 139 I N 1.176 121.740 120.570 -0.009 0.000 2.127 139 I HA -0.311 3.859 4.170 0.000 0.000 0.241 139 I C 2.339 178.449 176.117 -0.011 0.000 1.075 139 I CA 0.808 62.102 61.300 -0.009 0.000 1.334 139 I CB -0.304 37.691 38.000 -0.008 0.000 1.040 139 I HN 0.255 nan 8.210 nan 0.000 0.405 140 I N 0.156 120.719 120.570 -0.012 0.000 2.194 140 I HA -0.331 3.839 4.170 0.000 0.000 0.246 140 I C 2.776 178.882 176.117 -0.017 0.000 1.093 140 I CA 1.649 62.941 61.300 -0.014 0.000 1.355 140 I CB -1.510 36.482 38.000 -0.014 0.000 1.046 140 I HN 0.263 nan 8.210 nan 0.000 0.413 141 S N 1.130 116.820 115.700 -0.016 0.000 2.356 141 S HA -0.167 4.303 4.470 0.000 0.000 0.223 141 S C 1.811 176.401 174.600 -0.017 0.000 1.032 141 S CA 1.521 59.710 58.200 -0.018 0.000 1.005 141 S CB -0.206 62.985 63.200 -0.015 0.000 0.867 141 S HN 0.442 nan 8.310 nan 0.000 0.449 142 N N 1.062 119.753 118.700 -0.014 0.000 2.166 142 N HA -0.122 4.618 4.740 0.000 0.000 0.186 142 N C 1.757 177.258 175.510 -0.015 0.000 1.019 142 N CA 1.365 54.407 53.050 -0.013 0.000 0.856 142 N CB -0.605 37.876 38.487 -0.010 0.000 0.993 142 N HN 0.501 nan 8.380 nan 0.000 0.426 143 E N 1.268 121.459 120.200 -0.016 0.000 2.110 143 E HA -0.080 4.270 4.350 0.000 0.000 0.193 143 E C 1.799 178.385 176.600 -0.023 0.000 0.988 143 E CA 0.491 56.880 56.400 -0.018 0.000 0.804 143 E CB -0.337 29.352 29.700 -0.017 0.000 0.745 143 E HN 0.271 nan 8.360 nan 0.000 0.458 144 I N -0.215 120.339 120.570 -0.026 0.000 2.439 144 I HA -0.115 4.055 4.170 0.000 0.000 0.251 144 I C 1.885 177.981 176.117 -0.035 0.000 1.139 144 I CA 0.933 62.212 61.300 -0.035 0.000 1.438 144 I CB -0.005 37.972 38.000 -0.037 0.000 1.085 144 I HN 0.164 nan 8.210 nan 0.000 0.427 145 L N -0.146 121.061 121.223 -0.027 0.000 2.156 145 L HA -0.121 4.219 4.340 0.000 0.000 0.208 145 L C 2.671 179.530 176.870 -0.018 0.000 1.095 145 L CA 1.015 55.842 54.840 -0.023 0.000 0.770 145 L CB -0.630 41.418 42.059 -0.018 0.000 0.914 145 L HN 0.215 nan 8.230 nan 0.000 0.439 146 R N 0.647 121.137 120.500 -0.016 0.000 2.075 146 R HA -0.138 4.202 4.340 0.000 0.000 0.232 146 R C 2.309 178.600 176.300 -0.015 0.000 1.126 146 R CA 1.268 57.361 56.100 -0.011 0.000 0.963 146 R CB -0.124 30.170 30.300 -0.010 0.000 0.858 146 R HN 0.308 nan 8.270 nan 0.000 0.435 147 L N 0.841 122.048 121.223 -0.027 0.000 2.056 147 L HA -0.165 4.175 4.340 0.000 0.000 0.207 147 L C 2.725 179.567 176.870 -0.047 0.000 1.078 147 L CA 1.501 56.315 54.840 -0.043 0.000 0.749 147 L CB -0.485 41.538 42.059 -0.060 0.000 0.901 147 L HN 0.269 nan 8.230 nan 0.000 0.433 148 K N 0.327 120.703 120.400 -0.040 0.000 2.103 148 K HA -0.165 4.155 4.320 0.000 0.000 0.207 148 K C 1.979 178.575 176.600 -0.007 0.000 1.048 148 K CA 1.547 57.815 56.287 -0.032 0.000 0.930 148 K CB -0.241 32.239 32.500 -0.032 0.000 0.716 148 K HN 0.315 nan 8.250 nan 0.000 0.444 149 G N 1.683 110.482 108.800 -0.002 0.000 2.404 149 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 149 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 149 G C 1.382 176.299 174.900 0.028 0.000 1.189 149 G CA 0.704 45.812 45.100 0.013 0.000 0.789 149 G HN 0.296 nan 8.290 nan 0.000 0.533 150 L N 0.744 121.981 121.223 0.023 0.000 1.991 150 L HA -0.139 4.201 4.340 0.000 0.000 0.221 150 L C 2.861 179.779 176.870 0.080 0.000 1.079 150 L CA 2.192 57.059 54.840 0.046 0.000 0.778 150 L CB -0.593 41.484 42.059 0.030 0.000 0.893 150 L HN 0.284 nan 8.230 nan 0.000 0.437 151 M N -0.913 118.712 119.600 0.042 0.000 2.159 151 M HA -0.181 4.299 4.480 0.000 0.000 0.263 151 M C 1.849 178.254 176.300 0.175 0.000 1.063 151 M CA 1.496 56.864 55.300 0.112 0.000 1.110 151 M CB -0.551 31.976 32.600 -0.120 0.000 1.374 151 M HN 0.350 nan 8.290 nan 0.000 0.411 152 N N 0.348 119.106 118.700 0.098 0.000 2.348 152 N HA -0.119 4.621 4.740 0.000 0.000 0.185 152 N C 1.857 177.421 175.510 0.090 0.000 1.019 152 N CA 1.812 54.920 53.050 0.096 0.000 0.880 152 N CB -0.319 38.205 38.487 0.063 0.000 0.965 152 N HN 0.446 nan 8.380 nan 0.000 0.437 153 S N -0.213 115.539 115.700 0.087 0.000 2.404 153 S HA 0.128 4.598 4.470 0.000 0.000 0.223 153 S C 2.050 176.694 174.600 0.072 0.000 1.040 153 S CA 0.027 58.268 58.200 0.068 0.000 0.957 153 S CB -0.332 62.904 63.200 0.060 0.000 0.826 153 S HN 0.160 nan 8.310 nan 0.000 0.491 154 I N 1.044 121.683 120.570 0.116 0.000 2.226 154 I HA -0.113 4.057 4.170 0.000 0.000 0.245 154 I C 2.477 178.575 176.117 -0.030 0.000 1.100 154 I CA 0.908 62.250 61.300 0.071 0.000 1.374 154 I CB -0.352 37.738 38.000 0.150 0.000 1.057 154 I HN 0.264 nan 8.210 nan 0.000 0.413 155 L N 0.887 122.136 121.223 0.043 0.000 2.042 155 L HA -0.191 4.149 4.340 0.000 0.000 0.210 155 L C 2.600 179.474 176.870 0.006 0.000 1.076 155 L CA 2.130 56.972 54.840 0.003 0.000 0.749 155 L CB -0.855 41.283 42.059 0.132 0.000 0.893 155 L HN 0.222 nan 8.230 nan 0.000 0.432 156 A N -1.488 121.351 122.820 0.032 0.000 1.851 156 A HA -0.294 4.026 4.320 0.000 0.000 0.216 156 A C 2.260 179.833 177.584 -0.018 0.000 1.195 156 A CA 1.928 53.971 52.037 0.011 0.000 0.622 156 A CB -0.743 18.270 19.000 0.021 0.000 0.831 156 A HN 0.564 nan 8.150 nan 0.000 0.444 157 Q N -0.599 119.193 119.800 -0.013 0.000 2.045 157 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 157 Q C 1.826 177.800 176.000 -0.044 0.000 0.991 157 Q CA 2.019 57.810 55.803 -0.021 0.000 0.851 157 Q CB -0.307 28.428 28.738 -0.005 0.000 0.911 157 Q HN 0.697 nan 8.270 nan 0.000 0.418 158 N N -0.220 118.438 118.700 -0.070 0.000 2.364 158 N HA -0.112 4.628 4.740 0.000 0.000 0.183 158 N C 1.380 176.842 175.510 -0.079 0.000 1.022 158 N CA 1.522 54.514 53.050 -0.096 0.000 0.883 158 N CB -0.053 38.333 38.487 -0.169 0.000 0.965 158 N HN 0.247 nan 8.380 nan 0.000 0.438 159 S N -3.089 112.571 115.700 -0.066 0.000 2.578 159 S HA 0.411 4.881 4.470 0.000 0.000 0.228 159 S C 1.424 175.963 174.600 -0.101 0.000 1.022 159 S CA 0.201 58.357 58.200 -0.074 0.000 0.967 159 S CB 0.743 63.913 63.200 -0.050 0.000 0.914 159 S HN 0.324 nan 8.310 nan 0.000 0.515 160 G N 1.376 110.127 108.800 -0.081 0.000 2.205 160 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 160 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 160 G C -0.009 174.833 174.900 -0.096 0.000 0.980 160 G CA 0.113 45.166 45.100 -0.079 0.000 0.632 160 G HN 0.525 nan 8.290 nan 0.000 0.533 161 Q N 1.203 120.926 119.800 -0.128 0.000 2.373 161 Q HA 0.450 4.790 4.340 0.000 0.000 0.255 161 Q C 0.973 176.935 176.000 -0.063 0.000 0.980 161 Q CA 0.571 56.291 55.803 -0.138 0.000 0.882 161 Q CB 1.202 29.821 28.738 -0.199 0.000 1.249 161 Q HN 0.788 nan 8.270 nan 0.000 0.438 162 S N 1.045 116.716 115.700 -0.047 0.000 2.572 162 S HA 0.107 4.577 4.470 0.000 0.000 0.279 162 S C 1.250 175.849 174.600 -0.001 0.000 1.341 162 S CA -0.660 57.528 58.200 -0.020 0.000 1.043 162 S CB 0.675 63.865 63.200 -0.016 0.000 0.887 162 S HN 0.698 nan 8.310 nan 0.000 0.516 163 L N 0.983 122.210 121.223 0.007 0.000 2.012 163 L HA -0.162 4.178 4.340 0.000 0.000 0.210 163 L C 2.980 179.865 176.870 0.025 0.000 1.073 163 L CA 2.132 56.985 54.840 0.021 0.000 0.748 163 L CB -0.442 41.629 42.059 0.020 0.000 0.891 163 L HN 1.016 nan 8.230 nan 0.000 0.431 164 E N -0.239 119.971 120.200 0.016 0.000 2.204 164 E HA -0.308 4.042 4.350 0.000 0.000 0.194 164 E C 1.911 178.523 176.600 0.020 0.000 0.989 164 E CA 1.431 57.840 56.400 0.015 0.000 0.824 164 E CB -0.102 29.602 29.700 0.007 0.000 0.756 164 E HN 0.525 nan 8.360 nan 0.000 0.477 165 Q N 0.570 120.382 119.800 0.021 0.000 2.046 165 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 165 Q C 2.262 178.306 176.000 0.073 0.000 0.975 165 Q CA 1.375 57.197 55.803 0.031 0.000 0.836 165 Q CB -0.245 28.500 28.738 0.011 0.000 0.896 165 Q HN 0.292 nan 8.270 nan 0.000 0.428 166 I N 0.651 121.274 120.570 0.088 0.000 2.127 166 I HA -0.269 3.901 4.170 0.000 0.000 0.241 166 I C 2.183 178.367 176.117 0.112 0.000 1.075 166 I CA 1.597 62.986 61.300 0.148 0.000 1.334 166 I CB -1.730 36.346 38.000 0.127 0.000 1.040 166 I HN 0.331 nan 8.210 nan 0.000 0.405 167 A N 0.442 123.304 122.820 0.069 0.000 2.032 167 A HA -0.253 4.067 4.320 0.000 0.000 0.221 167 A C 2.328 179.929 177.584 0.029 0.000 1.165 167 A CA 1.879 53.943 52.037 0.045 0.000 0.645 167 A CB -0.480 18.537 19.000 0.027 0.000 0.807 167 A HN 0.462 nan 8.150 nan 0.000 0.453 168 K N -0.961 119.453 120.400 0.025 0.000 2.099 168 K HA -0.030 4.290 4.320 0.000 0.000 0.203 168 K C 1.515 178.094 176.600 -0.035 0.000 1.047 168 K CA 1.042 57.325 56.287 -0.007 0.000 0.963 168 K CB -0.206 32.287 32.500 -0.012 0.000 0.759 168 K HN 0.258 nan 8.250 nan 0.000 0.451 169 D N 0.425 120.817 120.400 -0.013 0.000 2.182 169 D HA -0.135 4.505 4.640 0.000 0.000 0.201 169 D C 1.638 177.913 176.300 -0.041 0.000 0.986 169 D CA 1.582 55.515 54.000 -0.110 0.000 0.847 169 D CB -0.196 40.690 40.800 0.143 0.000 0.942 169 D HN 0.336 nan 8.370 nan 0.000 0.467 170 T N -2.714 111.886 114.554 0.077 0.000 3.163 170 T HA 0.070 4.420 4.350 0.000 0.000 0.252 170 T C 1.164 175.892 174.700 0.048 0.000 1.056 170 T CA -0.058 62.105 62.100 0.105 0.000 0.947 170 T CB 0.290 69.242 68.868 0.140 0.000 1.016 170 T HN -0.152 nan 8.240 nan 0.000 0.554 171 D N 1.622 122.025 120.400 0.004 0.000 2.178 171 D HA -0.037 4.603 4.640 0.000 0.000 0.201 171 D C 0.897 177.190 176.300 -0.012 0.000 0.980 171 D CA 0.986 54.978 54.000 -0.013 0.000 0.842 171 D CB 0.307 41.092 40.800 -0.025 0.000 0.948 171 D HN 0.456 nan 8.370 nan 0.000 0.472 172 R N -0.158 120.343 120.500 0.001 0.000 2.808 172 R HA 0.256 4.596 4.340 0.000 0.000 0.272 172 R C -1.267 175.069 176.300 0.061 0.000 0.995 172 R CA -0.935 55.179 56.100 0.022 0.000 0.917 172 R CB 1.213 31.521 30.300 0.014 0.000 1.217 172 R HN -0.049 nan 8.270 nan 0.000 0.471 173 D N 1.765 122.212 120.400 0.079 0.000 2.662 173 D HA -0.133 4.507 4.640 0.000 0.000 0.233 173 D C -0.759 175.568 176.300 0.046 0.000 1.129 173 D CA 1.103 55.109 54.000 0.010 0.000 0.851 173 D CB 0.111 40.877 40.800 -0.057 0.000 1.152 173 D HN 0.133 nan 8.370 nan 0.000 0.507 174 F N 4.450 124.271 119.950 -0.216 0.000 2.311 174 F HA 0.275 4.802 4.527 0.000 0.000 0.371 174 F C -1.150 174.511 175.800 -0.232 0.000 1.083 174 F CA -1.480 56.426 58.000 -0.157 0.000 1.113 174 F CB -0.330 38.581 39.000 -0.147 0.000 1.349 174 F HN 0.182 nan 8.300 nan 0.000 0.470 175 Y N 5.675 126.035 120.300 0.100 0.000 2.299 175 Y HA 0.531 5.081 4.550 0.000 0.000 0.326 175 Y C 0.403 176.162 175.900 -0.234 0.000 1.164 175 Y CA -0.118 57.930 58.100 -0.087 0.000 1.234 175 Y CB 1.191 39.646 38.460 -0.009 0.000 1.219 175 Y HN 0.452 nan 8.280 nan 0.000 0.497 176 M N 1.499 121.027 119.600 -0.121 0.000 2.631 176 M HA 0.414 4.894 4.480 0.000 0.000 0.288 176 M C -0.546 175.705 176.300 -0.082 0.000 1.260 176 M CA -0.907 54.273 55.300 -0.201 0.000 0.842 176 M CB 2.543 34.894 32.600 -0.416 0.000 1.743 176 M HN 0.663 nan 8.290 nan 0.000 0.461 177 S N 0.360 116.021 115.700 -0.065 0.000 2.693 177 S HA 0.677 5.147 4.470 0.000 0.000 0.276 177 S C 0.877 175.448 174.600 -0.048 0.000 1.192 177 S CA -0.194 57.987 58.200 -0.031 0.000 0.994 177 S CB 1.426 64.618 63.200 -0.013 0.000 1.012 177 S HN 0.786 nan 8.310 nan 0.000 0.550 178 A N 1.406 124.203 122.820 -0.039 0.000 1.865 178 A HA -0.149 4.171 4.320 0.000 0.000 0.217 178 A C 2.144 179.709 177.584 -0.033 0.000 1.191 178 A CA 2.095 54.108 52.037 -0.040 0.000 0.623 178 A CB -1.213 17.759 19.000 -0.047 0.000 0.826 178 A HN 0.977 nan 8.150 nan 0.000 0.444 179 K N -0.162 120.220 120.400 -0.030 0.000 2.032 179 K HA -0.224 4.096 4.320 0.000 0.000 0.209 179 K C 1.901 178.497 176.600 -0.005 0.000 1.048 179 K CA 1.909 58.187 56.287 -0.015 0.000 0.927 179 K CB -0.247 32.246 32.500 -0.013 0.000 0.712 179 K HN 0.646 nan 8.250 nan 0.000 0.441 180 E N -0.208 119.983 120.200 -0.014 0.000 2.153 180 E HA -0.168 4.182 4.350 0.000 0.000 0.194 180 E C 1.900 178.492 176.600 -0.013 0.000 0.988 180 E CA 0.917 57.312 56.400 -0.008 0.000 0.811 180 E CB -0.099 29.578 29.700 -0.038 0.000 0.746 180 E HN 0.462 nan 8.360 nan 0.000 0.466 181 A N 1.656 124.443 122.820 -0.055 0.000 2.067 181 A HA -0.158 4.162 4.320 0.000 0.000 0.219 181 A C 2.077 179.671 177.584 0.015 0.000 1.158 181 A CA 0.999 53.003 52.037 -0.055 0.000 0.661 181 A CB -0.178 18.768 19.000 -0.091 0.000 0.801 181 A HN -0.038 nan 8.150 nan 0.000 0.452 182 K N 0.409 120.816 120.400 0.011 0.000 2.044 182 K HA -0.077 4.243 4.320 0.000 0.000 0.204 182 K C 1.664 178.284 176.600 0.033 0.000 1.049 182 K CA 1.538 57.833 56.287 0.014 0.000 0.945 182 K CB -0.323 32.183 32.500 0.010 0.000 0.724 182 K HN 0.594 nan 8.250 nan 0.000 0.440 183 E N -0.473 119.755 120.200 0.047 0.000 2.049 183 E HA -0.232 4.118 4.350 0.000 0.000 0.198 183 E C 1.972 178.622 176.600 0.084 0.000 1.007 183 E CA 1.632 58.068 56.400 0.059 0.000 0.809 183 E CB -0.307 29.436 29.700 0.072 0.000 0.749 183 E HN 0.308 nan 8.360 nan 0.000 0.450 184 Y N -0.187 120.098 120.300 -0.025 0.000 2.333 184 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 184 Y C 1.538 177.422 175.900 -0.026 0.000 1.144 184 Y CA 1.600 59.688 58.100 -0.019 0.000 1.228 184 Y CB 0.294 38.721 38.460 -0.055 0.000 0.985 184 Y HN 0.183 nan 8.280 nan 0.000 0.542 185 G N -1.117 107.727 108.800 0.074 0.000 2.179 185 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 185 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 185 G C 0.924 175.834 174.900 0.018 0.000 0.990 185 G CA 0.305 45.404 45.100 -0.002 0.000 0.646 185 G HN 0.383 nan 8.290 nan 0.000 0.517 186 L N 0.257 121.525 121.223 0.075 0.000 2.109 186 L HA 0.285 4.625 4.340 0.000 0.000 0.207 186 L C 1.854 178.688 176.870 -0.060 0.000 1.086 186 L CA 1.698 56.543 54.840 0.010 0.000 0.760 186 L CB -0.349 41.709 42.059 -0.002 0.000 0.910 186 L HN 0.651 nan 8.230 nan 0.000 0.437 187 I N -5.674 114.862 120.570 -0.057 0.000 3.322 187 I HA 0.360 4.530 4.170 0.000 0.000 0.313 187 I C -0.175 175.890 176.117 -0.086 0.000 1.129 187 I CA -0.840 60.400 61.300 -0.099 0.000 0.963 187 I CB 1.733 39.681 38.000 -0.087 0.000 1.273 187 I HN -0.218 nan 8.210 nan 0.000 0.473 188 D N 0.413 120.738 120.400 -0.125 0.000 2.490 188 D HA 0.139 4.779 4.640 0.000 0.000 0.244 188 D C 0.183 176.483 176.300 0.000 0.000 0.979 188 D CA 0.869 54.822 54.000 -0.078 0.000 0.924 188 D CB 0.777 41.501 40.800 -0.127 0.000 1.075 188 D HN 0.456 nan 8.370 nan 0.000 0.488 189 K N 0.262 120.700 120.400 0.063 0.000 2.409 189 K HA 0.540 4.860 4.320 0.000 0.000 0.252 189 K C -1.694 175.016 176.600 0.183 0.000 1.036 189 K CA -0.640 55.751 56.287 0.173 0.000 0.871 189 K CB 2.862 35.563 32.500 0.335 0.000 1.374 189 K HN -0.299 nan 8.250 nan 0.000 0.459 190 V N 3.316 123.300 119.914 0.117 0.000 2.488 190 V HA 0.287 4.407 4.120 0.000 0.000 0.293 190 V C -0.631 175.475 176.094 0.020 0.000 1.027 190 V CA -0.772 61.567 62.300 0.064 0.000 0.862 190 V CB 1.418 33.248 31.823 0.013 0.000 1.008 190 V HN 0.626 nan 8.190 nan 0.000 0.428 191 L N 6.420 127.641 121.223 -0.005 0.000 2.404 191 L HA 0.324 4.664 4.340 0.000 0.000 0.277 191 L C 0.957 177.802 176.870 -0.042 0.000 1.184 191 L CA -0.113 54.692 54.840 -0.059 0.000 1.013 191 L CB -0.040 41.949 42.059 -0.116 0.000 1.318 191 L HN 0.722 nan 8.230 nan 0.000 0.435 192 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 192 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481