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_H 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 0.000 176.254 176.300 -0.077 0.000 2.045 20 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 20 D CB 0.000 40.801 40.800 0.001 0.000 0.688 21 I N 3.969 124.435 120.570 -0.173 0.000 2.113 21 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 21 I C 1.324 177.261 176.117 -0.299 0.000 1.064 21 I CA 1.942 63.059 61.300 -0.305 0.000 1.320 21 I CB -0.315 37.365 38.000 -0.535 0.000 1.028 21 I HN 0.548 nan 8.210 nan 0.000 0.406 22 Y N 0.141 120.430 120.300 -0.018 0.000 2.263 22 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 22 Y C 2.765 178.660 175.900 -0.009 0.000 1.130 22 Y CA 1.310 59.401 58.100 -0.015 0.000 1.179 22 Y CB -1.177 37.276 38.460 -0.012 0.000 0.998 22 Y HN 0.124 nan 8.280 nan 0.000 0.532 23 S N -0.305 115.459 115.700 0.107 0.000 2.419 23 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 23 S C 2.121 176.747 174.600 0.042 0.000 1.016 23 S CA 0.842 59.075 58.200 0.054 0.000 0.974 23 S CB -0.128 63.083 63.200 0.018 0.000 0.786 23 S HN 0.277 nan 8.310 nan 0.000 0.492 24 R N 1.293 121.802 120.500 0.014 0.000 2.093 24 R HA 0.171 4.511 4.340 -0.000 0.000 0.224 24 R C 1.957 178.269 176.300 0.020 0.000 1.101 24 R CA 0.872 56.976 56.100 0.007 0.000 0.979 24 R CB -0.688 29.595 30.300 -0.027 0.000 0.877 24 R HN 0.414 nan 8.270 nan 0.000 0.441 25 L N 0.506 121.740 121.223 0.018 0.000 2.217 25 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 25 L C 2.269 179.182 176.870 0.071 0.000 1.107 25 L CA 0.271 55.126 54.840 0.025 0.000 0.783 25 L CB -0.362 41.702 42.059 0.007 0.000 0.919 25 L HN 0.113 nan 8.230 nan 0.000 0.442 26 L N 0.458 121.743 121.223 0.104 0.000 2.191 26 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 26 L C 2.483 179.458 176.870 0.174 0.000 1.103 26 L CA 1.669 56.600 54.840 0.152 0.000 0.769 26 L CB -0.557 41.597 42.059 0.159 0.000 0.908 26 L HN 0.137 nan 8.230 nan 0.000 0.438 27 K N -0.774 119.706 120.400 0.133 0.000 2.097 27 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 27 K C 0.792 177.440 176.600 0.080 0.000 1.050 27 K CA 1.517 57.876 56.287 0.121 0.000 0.938 27 K CB -0.005 32.545 32.500 0.082 0.000 0.718 27 K HN 0.370 nan 8.250 nan 0.000 0.442 28 D N 0.700 121.139 120.400 0.065 0.000 2.319 28 D HA 0.024 4.664 4.640 -0.000 0.000 0.230 28 D C -0.156 176.181 176.300 0.062 0.000 1.094 28 D CA 0.169 54.199 54.000 0.049 0.000 0.856 28 D CB 0.365 41.185 40.800 0.034 0.000 0.915 28 D HN 0.203 nan 8.370 nan 0.000 0.517 29 R N -0.372 120.176 120.500 0.079 0.000 3.908 29 R HA -0.158 4.182 4.340 -0.000 0.000 0.381 29 R C -0.183 176.188 176.300 0.119 0.000 1.135 29 R CA 0.382 56.534 56.100 0.087 0.000 0.990 29 R CB -2.389 27.948 30.300 0.060 0.000 1.557 29 R HN 0.280 nan 8.270 nan 0.000 0.535 30 I N 1.780 122.421 120.570 0.120 0.000 2.304 30 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 30 I C 0.522 176.725 176.117 0.143 0.000 1.018 30 I CA -0.658 60.728 61.300 0.143 0.000 1.260 30 I CB 1.639 39.665 38.000 0.044 0.000 1.390 30 I HN -0.217 nan 8.210 nan 0.000 0.475 31 V N 7.759 127.784 119.914 0.185 0.000 2.459 31 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 31 V C -0.188 176.006 176.094 0.166 0.000 1.029 31 V CA -0.659 61.733 62.300 0.153 0.000 0.874 31 V CB 1.911 33.817 31.823 0.138 0.000 0.985 31 V HN 0.412 nan 8.190 nan 0.000 0.438 32 L N 5.346 126.631 121.223 0.104 0.000 2.272 32 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 32 L C -0.522 176.370 176.870 0.036 0.000 1.032 32 L CA -0.225 54.669 54.840 0.089 0.000 0.810 32 L CB 1.517 43.608 42.059 0.053 0.000 1.205 32 L HN 0.552 nan 8.230 nan 0.000 0.422 33 L N 4.109 125.376 121.223 0.072 0.000 2.297 33 L HA 0.551 4.891 4.340 -0.000 0.000 0.277 33 L C -0.310 176.581 176.870 0.036 0.000 1.040 33 L CA 0.347 55.212 54.840 0.042 0.000 0.867 33 L CB 0.868 42.963 42.059 0.060 0.000 1.244 33 L HN 0.527 nan 8.230 nan 0.000 0.433 34 S N 3.464 119.164 115.700 0.000 0.000 2.482 34 S HA 0.900 5.370 4.470 -0.000 0.000 0.303 34 S C 0.146 174.745 174.600 -0.002 0.000 1.091 34 S CA 0.347 58.550 58.200 0.005 0.000 1.057 34 S CB 0.883 64.079 63.200 -0.007 0.000 1.031 34 S HN 1.553 nan 8.310 nan 0.000 0.485 35 G N 3.560 112.367 108.800 0.012 0.000 2.693 35 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.226 35 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.226 35 G C -0.743 174.163 174.900 0.010 0.000 1.354 35 G CA -0.510 44.596 45.100 0.010 0.000 0.873 35 G HN 0.745 nan 8.290 nan 0.000 0.562 36 E N -0.205 120.001 120.200 0.009 0.000 2.442 36 E HA 0.216 4.566 4.350 -0.000 0.000 0.262 36 E C 0.571 177.177 176.600 0.009 0.000 1.004 36 E CA 0.397 56.803 56.400 0.010 0.000 0.928 36 E CB 0.472 30.178 29.700 0.010 0.000 0.937 36 E HN 0.416 nan 8.360 nan 0.000 0.446 37 I N 3.861 124.438 120.570 0.012 0.000 2.339 37 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 37 I C 0.142 176.266 176.117 0.011 0.000 0.994 37 I CA -0.554 60.755 61.300 0.014 0.000 1.191 37 I CB 0.881 38.894 38.000 0.021 0.000 1.343 37 I HN 0.456 nan 8.210 nan 0.000 0.458 38 N N 2.743 121.449 118.700 0.010 0.000 3.157 38 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 38 N C -0.073 175.442 175.510 0.009 0.000 1.515 38 N CA -0.754 52.301 53.050 0.007 0.000 0.807 38 N CB 0.519 39.009 38.487 0.005 0.000 1.672 38 N HN 0.181 nan 8.380 nan 0.000 0.592 39 D N -0.442 119.962 120.400 0.007 0.000 2.149 39 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 39 D C 1.496 177.801 176.300 0.007 0.000 0.990 39 D CA 1.493 55.498 54.000 0.007 0.000 0.839 39 D CB -0.325 40.478 40.800 0.005 0.000 0.948 39 D HN 0.490 nan 8.370 nan 0.000 0.460 40 S N 0.039 115.741 115.700 0.004 0.000 2.354 40 S HA -0.167 4.303 4.470 -0.000 0.000 0.219 40 S C 2.244 176.844 174.600 -0.000 0.000 1.035 40 S CA 2.152 60.352 58.200 0.001 0.000 1.037 40 S CB -0.445 62.754 63.200 -0.003 0.000 0.956 40 S HN 0.186 nan 8.310 nan 0.000 0.428 41 V N 0.630 120.543 119.914 -0.001 0.000 2.490 41 V HA 0.093 4.213 4.120 -0.000 0.000 0.250 41 V C 2.475 178.575 176.094 0.010 0.000 1.061 41 V CA 1.715 64.013 62.300 -0.003 0.000 1.064 41 V CB -1.696 30.124 31.823 -0.005 0.000 0.670 41 V HN 0.544 nan 8.190 nan 0.000 0.461 42 A N 1.858 124.688 122.820 0.018 0.000 1.877 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 42 A C 2.614 180.216 177.584 0.031 0.000 1.186 42 A CA 2.654 54.709 52.037 0.030 0.000 0.620 42 A CB -1.171 17.848 19.000 0.030 0.000 0.822 42 A HN 1.010 nan 8.150 nan 0.000 0.443 43 S N -0.768 114.945 115.700 0.022 0.000 2.447 43 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 43 S C 2.006 176.621 174.600 0.025 0.000 1.006 43 S CA 1.580 59.794 58.200 0.023 0.000 0.957 43 S CB -0.509 62.700 63.200 0.016 0.000 0.773 43 S HN 0.579 nan 8.310 nan 0.000 0.507 44 S N 0.893 116.603 115.700 0.016 0.000 2.406 44 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 44 S C 1.790 176.406 174.600 0.026 0.000 1.030 44 S CA 0.513 58.719 58.200 0.011 0.000 0.958 44 S CB -0.410 62.784 63.200 -0.010 0.000 0.811 44 S HN 0.449 nan 8.310 nan 0.000 0.489 45 I N 1.813 122.403 120.570 0.034 0.000 2.286 45 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 45 I C 2.442 178.603 176.117 0.072 0.000 1.104 45 I CA 0.830 62.162 61.300 0.053 0.000 1.397 45 I CB -1.501 36.532 38.000 0.055 0.000 1.072 45 I HN 0.187 nan 8.210 nan 0.000 0.417 46 V N 1.556 121.511 119.914 0.068 0.000 2.255 46 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 46 V C 2.862 179.013 176.094 0.094 0.000 1.051 46 V CA 2.030 64.379 62.300 0.081 0.000 1.018 46 V CB -1.192 30.670 31.823 0.066 0.000 0.641 46 V HN 0.460 nan 8.190 nan 0.000 0.445 47 A N -0.882 121.986 122.820 0.080 0.000 1.865 47 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 47 A C 2.167 179.832 177.584 0.135 0.000 1.191 47 A CA 2.216 54.307 52.037 0.090 0.000 0.623 47 A CB -0.612 18.419 19.000 0.052 0.000 0.826 47 A HN 0.642 nan 8.150 nan 0.000 0.444 48 Q N -0.518 119.354 119.800 0.120 0.000 2.112 48 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 48 Q C 2.124 178.255 176.000 0.217 0.000 0.987 48 Q CA 1.620 57.531 55.803 0.179 0.000 0.858 48 Q CB -0.384 28.430 28.738 0.127 0.000 0.905 48 Q HN 0.699 nan 8.270 nan 0.000 0.420 49 L N 0.147 121.459 121.223 0.149 0.000 2.056 49 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 49 L C 2.310 179.245 176.870 0.108 0.000 1.078 49 L CA 0.829 55.740 54.840 0.119 0.000 0.749 49 L CB -0.378 41.744 42.059 0.104 0.000 0.901 49 L HN 0.268 nan 8.230 nan 0.000 0.433 50 L N -1.237 120.066 121.223 0.132 0.000 2.046 50 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 50 L C 2.584 179.523 176.870 0.115 0.000 1.077 50 L CA 1.211 56.119 54.840 0.114 0.000 0.747 50 L CB -0.538 41.602 42.059 0.134 0.000 0.896 50 L HN 0.194 nan 8.230 nan 0.000 0.432 51 F N 1.012 120.979 119.950 0.030 0.000 2.069 51 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 51 F C 2.057 177.868 175.800 0.019 0.000 1.113 51 F CA 1.519 59.533 58.000 0.023 0.000 1.214 51 F CB -0.390 38.626 39.000 0.027 0.000 0.978 51 F HN -0.131 nan 8.300 nan 0.000 0.474 52 L N 0.233 121.355 121.223 -0.167 0.000 2.642 52 L HA -0.124 4.216 4.340 -0.000 0.000 0.236 52 L C 2.154 178.907 176.870 -0.195 0.000 1.169 52 L CA 1.195 55.879 54.840 -0.260 0.000 0.851 52 L CB -0.662 41.379 42.059 -0.029 0.000 0.968 52 L HN 0.407 nan 8.230 nan 0.000 0.453 53 E N 0.125 120.232 120.200 -0.154 0.000 2.290 53 E HA -0.013 4.337 4.350 -0.000 0.000 0.197 53 E C 2.108 178.625 176.600 -0.139 0.000 0.948 53 E CA 0.639 56.967 56.400 -0.120 0.000 0.895 53 E CB 0.249 29.898 29.700 -0.086 0.000 0.865 53 E HN 0.362 nan 8.360 nan 0.000 0.486 54 A N 1.056 123.781 122.820 -0.158 0.000 2.119 54 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 54 A C 1.732 179.208 177.584 -0.180 0.000 1.152 54 A CA 0.617 52.576 52.037 -0.131 0.000 0.708 54 A CB -0.076 18.882 19.000 -0.071 0.000 0.805 54 A HN 0.144 nan 8.150 nan 0.000 0.460 55 E N -0.438 119.582 120.200 -0.300 0.000 2.250 55 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 55 E C -0.569 175.927 176.600 -0.174 0.000 0.986 55 E CA 0.515 56.738 56.400 -0.295 0.000 0.849 55 E CB 0.337 29.733 29.700 -0.507 0.000 0.797 55 E HN 0.479 nan 8.360 nan 0.000 0.482 56 D N -1.019 119.289 120.400 -0.153 0.000 2.127 56 D HA 0.017 4.657 4.640 -0.000 0.000 0.167 56 D C -2.399 173.849 176.300 -0.087 0.000 1.210 56 D CA -0.760 53.181 54.000 -0.099 0.000 0.976 56 D CB 1.165 41.916 40.800 -0.081 0.000 1.975 56 D HN -0.186 nan 8.370 nan 0.000 0.527 57 P HA -0.019 nan 4.420 nan 0.000 0.237 57 P C 0.662 177.929 177.300 -0.055 0.000 1.178 57 P CA 0.601 63.658 63.100 -0.072 0.000 0.766 57 P CB 0.861 32.516 31.700 -0.074 0.000 0.876 58 E N 0.553 120.726 120.200 -0.046 0.000 2.110 58 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 58 E C 0.760 177.346 176.600 -0.024 0.000 0.950 58 E CA 0.420 56.800 56.400 -0.033 0.000 0.840 58 E CB -0.342 29.341 29.700 -0.028 0.000 0.809 58 E HN 0.341 nan 8.360 nan 0.000 0.465 59 K N 2.172 122.558 120.400 -0.024 0.000 2.469 59 K HA 0.019 4.339 4.320 -0.000 0.000 0.274 59 K C -0.166 176.432 176.600 -0.003 0.000 0.983 59 K CA 0.059 56.338 56.287 -0.013 0.000 0.974 59 K CB 0.246 32.737 32.500 -0.015 0.000 0.913 59 K HN -0.027 nan 8.250 nan 0.000 0.493 60 D N 1.447 121.854 120.400 0.012 0.000 2.362 60 D HA 0.209 4.849 4.640 -0.000 0.000 0.242 60 D C 0.043 176.366 176.300 0.039 0.000 1.132 60 D CA 0.071 54.087 54.000 0.027 0.000 0.907 60 D CB 0.616 41.441 40.800 0.042 0.000 1.195 60 D HN 0.244 nan 8.370 nan 0.000 0.429 61 I N 0.308 120.909 120.570 0.050 0.000 2.474 61 I HA 0.400 4.570 4.170 -0.000 0.000 0.294 61 I C 0.649 176.824 176.117 0.096 0.000 1.005 61 I CA -0.862 60.481 61.300 0.071 0.000 1.113 61 I CB 2.152 40.191 38.000 0.065 0.000 1.289 61 I HN 0.245 nan 8.210 nan 0.000 0.436 62 G N 6.227 115.112 108.800 0.141 0.000 2.468 62 G HA2 0.512 4.472 3.960 -0.000 0.000 0.320 62 G HA3 0.512 4.472 3.960 -0.000 0.000 0.320 62 G C -1.106 173.933 174.900 0.231 0.000 1.137 62 G CA -0.333 44.870 45.100 0.172 0.000 0.984 62 G HN 0.399 nan 8.290 nan 0.000 0.462 63 L N 3.723 125.018 121.223 0.119 0.000 2.272 63 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 63 L C -1.128 175.798 176.870 0.095 0.000 1.045 63 L CA -1.267 53.662 54.840 0.148 0.000 0.842 63 L CB -0.075 42.039 42.059 0.093 0.000 1.224 63 L HN 0.439 nan 8.230 nan 0.000 0.430 64 Y N 5.706 126.046 120.300 0.066 0.000 2.336 64 Y HA 0.457 5.007 4.550 -0.000 0.000 0.335 64 Y C 0.200 176.131 175.900 0.051 0.000 1.046 64 Y CA -0.283 57.855 58.100 0.062 0.000 1.198 64 Y CB 0.750 39.248 38.460 0.063 0.000 1.182 64 Y HN 0.420 nan 8.280 nan 0.000 0.502 65 I N 4.117 124.767 120.570 0.134 0.000 2.389 65 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 65 I C -0.329 175.838 176.117 0.083 0.000 0.999 65 I CA -0.644 60.711 61.300 0.092 0.000 1.129 65 I CB 1.264 39.293 38.000 0.049 0.000 1.288 65 I HN 0.532 nan 8.210 nan 0.000 0.444 66 N N 4.856 123.603 118.700 0.077 0.000 2.746 66 N HA 0.313 5.053 4.740 -0.000 0.000 0.250 66 N C -1.539 173.997 175.510 0.044 0.000 1.146 66 N CA 0.020 53.108 53.050 0.064 0.000 0.828 66 N CB 1.366 39.897 38.487 0.073 0.000 1.158 66 N HN 0.595 nan 8.380 nan 0.000 0.519 67 S N 2.381 118.102 115.700 0.034 0.000 2.546 67 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 67 S C -2.423 172.184 174.600 0.012 0.000 1.121 67 S CA -1.161 57.053 58.200 0.024 0.000 0.887 67 S CB 1.816 65.030 63.200 0.024 0.000 1.094 67 S HN 0.313 nan 8.310 nan 0.000 0.474 68 P HA 0.337 nan 4.420 nan 0.000 0.261 68 P C 0.729 178.017 177.300 -0.020 0.000 1.268 68 P CA 0.620 63.722 63.100 0.003 0.000 0.833 68 P CB 0.181 31.894 31.700 0.022 0.000 1.231 69 G N -1.257 107.535 108.800 -0.014 0.000 2.352 69 G HA2 0.342 4.302 3.960 -0.000 0.000 0.324 69 G HA3 0.342 4.302 3.960 -0.000 0.000 0.324 69 G C -0.431 174.470 174.900 0.003 0.000 1.249 69 G CA -0.319 44.769 45.100 -0.020 0.000 1.053 69 G HN 0.542 nan 8.290 nan 0.000 0.492 70 G N -2.693 106.111 108.800 0.007 0.000 2.367 70 G HA2 0.542 4.502 3.960 -0.000 0.000 0.272 70 G HA3 0.542 4.502 3.960 -0.000 0.000 0.272 70 G C -0.565 174.339 174.900 0.007 0.000 1.271 70 G CA 0.528 45.635 45.100 0.012 0.000 0.893 70 G HN 1.828 nan 8.290 nan 0.000 0.485 71 V N 1.894 121.810 119.914 0.003 0.000 2.557 71 V HA 0.085 4.205 4.120 -0.000 0.000 0.301 71 V C 2.002 178.086 176.094 -0.016 0.000 1.026 71 V CA 0.596 62.893 62.300 -0.004 0.000 1.137 71 V CB 0.494 32.316 31.823 -0.001 0.000 0.917 71 V HN 0.590 nan 8.190 nan 0.000 0.484 72 I N 4.062 124.612 120.570 -0.033 0.000 2.099 72 I HA -0.243 3.927 4.170 -0.000 0.000 0.239 72 I C 2.630 178.716 176.117 -0.052 0.000 1.066 72 I CA 2.074 63.334 61.300 -0.068 0.000 1.324 72 I CB -0.554 37.396 38.000 -0.083 0.000 1.037 72 I HN 0.930 nan 8.210 nan 0.000 0.401 73 T N -1.851 112.685 114.554 -0.029 0.000 2.759 73 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 73 T C 1.949 176.653 174.700 0.006 0.000 1.042 73 T CA 1.645 63.739 62.100 -0.011 0.000 1.140 73 T CB -0.618 68.244 68.868 -0.009 0.000 0.864 73 T HN 0.239 nan 8.240 nan 0.000 0.455 74 S N 1.652 117.355 115.700 0.005 0.000 2.368 74 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 74 S C 2.465 177.087 174.600 0.038 0.000 1.030 74 S CA 1.106 59.317 58.200 0.018 0.000 0.999 74 S CB -1.157 62.051 63.200 0.014 0.000 0.844 74 S HN 0.772 nan 8.310 nan 0.000 0.459 75 G N 1.680 110.498 108.800 0.031 0.000 2.418 75 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 75 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 75 G C 1.307 176.286 174.900 0.132 0.000 1.158 75 G CA 0.466 45.605 45.100 0.065 0.000 0.771 75 G HN 0.433 nan 8.290 nan 0.000 0.545 76 L N 1.695 122.977 121.223 0.097 0.000 2.191 76 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 76 L C 3.287 180.268 176.870 0.185 0.000 1.103 76 L CA 1.313 56.273 54.840 0.201 0.000 0.769 76 L CB -0.370 41.761 42.059 0.120 0.000 0.908 76 L HN 0.463 nan 8.230 nan 0.000 0.438 77 S N 0.207 115.968 115.700 0.102 0.000 2.382 77 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 77 S C 1.872 176.524 174.600 0.088 0.000 1.027 77 S CA 0.946 59.184 58.200 0.063 0.000 0.991 77 S CB -0.527 62.695 63.200 0.038 0.000 0.823 77 S HN 0.392 nan 8.310 nan 0.000 0.469 78 I N 0.226 120.873 120.570 0.128 0.000 2.202 78 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 78 I C 2.591 178.822 176.117 0.190 0.000 1.091 78 I CA 1.718 63.102 61.300 0.141 0.000 1.368 78 I CB -0.672 37.412 38.000 0.140 0.000 1.058 78 I HN 0.296 nan 8.210 nan 0.000 0.410 79 Y N 2.481 122.850 120.300 0.115 0.000 2.081 79 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 79 Y C 2.176 178.128 175.900 0.085 0.000 1.163 79 Y CA 1.830 59.998 58.100 0.114 0.000 1.135 79 Y CB -0.706 37.893 38.460 0.232 0.000 0.970 79 Y HN 0.218 nan 8.280 nan 0.000 0.498 80 D N -0.820 119.484 120.400 -0.160 0.000 2.144 80 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 80 D C 2.135 178.376 176.300 -0.099 0.000 0.984 80 D CA 1.911 55.738 54.000 -0.288 0.000 0.834 80 D CB -0.473 40.214 40.800 -0.189 0.000 0.955 80 D HN 0.423 nan 8.370 nan 0.000 0.465 81 T N 0.796 115.353 114.554 0.005 0.000 2.777 81 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 81 T C 2.130 176.905 174.700 0.126 0.000 1.040 81 T CA 0.802 62.974 62.100 0.119 0.000 1.141 81 T CB -0.129 68.806 68.868 0.112 0.000 0.868 81 T HN 0.120 nan 8.240 nan 0.000 0.444 82 M N 1.261 120.904 119.600 0.072 0.000 2.108 82 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 82 M C 1.835 178.155 176.300 0.033 0.000 1.066 82 M CA 1.693 57.030 55.300 0.062 0.000 1.107 82 M CB -0.475 32.175 32.600 0.083 0.000 1.356 82 M HN 0.296 nan 8.290 nan 0.000 0.406 83 N N -1.171 117.517 118.700 -0.019 0.000 2.422 83 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 83 N C 1.308 176.861 175.510 0.071 0.000 1.080 83 N CA -0.022 53.012 53.050 -0.025 0.000 0.893 83 N CB 0.132 38.532 38.487 -0.145 0.000 0.973 83 N HN 0.144 nan 8.380 nan 0.000 0.456 84 F N 2.982 122.882 119.950 -0.082 0.000 2.098 84 F HA 0.117 4.644 4.527 -0.000 0.000 0.294 84 F C 1.063 176.841 175.800 -0.036 0.000 1.107 84 F CA 0.221 58.188 58.000 -0.056 0.000 1.234 84 F CB -0.452 38.521 39.000 -0.044 0.000 1.002 84 F HN -0.180 nan 8.300 nan 0.000 0.472 85 I N -0.761 119.767 120.570 -0.070 0.000 3.138 85 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 85 I C 1.417 177.463 176.117 -0.118 0.000 1.148 85 I CA -0.503 60.688 61.300 -0.182 0.000 1.315 85 I CB 0.587 38.538 38.000 -0.081 0.000 1.426 85 I HN 0.052 nan 8.210 nan 0.000 0.615 86 R N 1.040 121.466 120.500 -0.122 0.000 2.100 86 R HA 0.185 4.525 4.340 -0.000 0.000 0.220 86 R C -1.619 174.650 176.300 -0.051 0.000 1.091 86 R CA 0.063 56.114 56.100 -0.082 0.000 0.986 86 R CB -1.543 28.704 30.300 -0.087 0.000 0.888 86 R HN 0.537 nan 8.270 nan 0.000 0.444 87 P HA -0.045 nan 4.420 nan 0.000 0.267 87 P C -0.934 176.360 177.300 -0.010 0.000 1.200 87 P CA 0.400 63.484 63.100 -0.026 0.000 0.772 87 P CB 0.397 32.082 31.700 -0.025 0.000 0.855 88 D N 1.055 121.454 120.400 -0.001 0.000 2.348 88 D HA 0.145 4.785 4.640 -0.000 0.000 0.253 88 D C -0.485 175.827 176.300 0.021 0.000 1.161 88 D CA 0.251 54.256 54.000 0.008 0.000 0.876 88 D CB 0.301 41.108 40.800 0.012 0.000 1.160 88 D HN -0.081 nan 8.370 nan 0.000 0.459 89 V N 3.008 122.936 119.914 0.023 0.000 2.288 89 V HA 0.176 4.296 4.120 -0.000 0.000 0.266 89 V C 0.503 176.614 176.094 0.029 0.000 1.048 89 V CA -0.657 61.664 62.300 0.036 0.000 0.842 89 V CB 0.936 32.785 31.823 0.043 0.000 1.064 89 V HN 0.494 nan 8.190 nan 0.000 0.472 90 S N 4.361 120.088 115.700 0.046 0.000 2.580 90 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 90 S C 0.337 174.952 174.600 0.026 0.000 1.329 90 S CA -0.179 58.053 58.200 0.052 0.000 1.036 90 S CB 0.823 64.114 63.200 0.151 0.000 0.919 90 S HN 0.931 nan 8.310 nan 0.000 0.515 91 T N 2.161 116.708 114.554 -0.011 0.000 2.829 91 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 91 T C -0.801 173.878 174.700 -0.035 0.000 0.999 91 T CA -0.751 61.325 62.100 -0.041 0.000 0.983 91 T CB 0.747 69.583 68.868 -0.054 0.000 0.968 91 T HN 0.375 nan 8.240 nan 0.000 0.446 92 I N 2.251 122.728 120.570 -0.155 0.000 2.439 92 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 92 I C -0.036 176.009 176.117 -0.119 0.000 1.021 92 I CA -0.689 60.491 61.300 -0.201 0.000 1.091 92 I CB 1.640 39.221 38.000 -0.699 0.000 1.242 92 I HN 0.871 nan 8.210 nan 0.000 0.439 93 C N 8.709 127.995 119.300 -0.023 0.000 2.303 93 C HA 0.722 5.182 4.460 -0.000 0.000 0.341 93 C C 0.228 175.249 174.990 0.051 0.000 1.244 93 C CA -0.563 58.464 59.018 0.015 0.000 1.765 93 C CB -1.424 26.320 27.740 0.006 0.000 2.379 93 C HN 0.708 nan 8.230 nan 0.000 0.530 94 I N 5.233 125.856 120.570 0.089 0.000 2.465 94 I HA 0.783 4.953 4.170 -0.000 0.000 0.291 94 I C 0.612 176.782 176.117 0.088 0.000 1.014 94 I CA 0.325 61.691 61.300 0.110 0.000 1.093 94 I CB 1.522 39.626 38.000 0.172 0.000 1.267 94 I HN 0.888 nan 8.210 nan 0.000 0.431 95 G N 5.489 114.336 108.800 0.078 0.000 4.163 95 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.300 95 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.300 95 G C -0.101 174.833 174.900 0.056 0.000 1.488 95 G CA 0.678 45.818 45.100 0.066 0.000 1.052 95 G HN 1.243 nan 8.290 nan 0.000 0.687 96 Q N -0.716 119.114 119.800 0.050 0.000 2.590 96 Q HA 0.720 5.060 4.340 -0.000 0.000 0.295 96 Q C -1.176 174.839 176.000 0.026 0.000 0.973 96 Q CA -0.343 55.484 55.803 0.040 0.000 0.768 96 Q CB 1.796 30.564 28.738 0.051 0.000 1.479 96 Q HN 2.159 nan 8.270 nan 0.000 0.419 97 A N 0.641 123.464 122.820 0.005 0.000 2.530 97 A HA 0.805 5.125 4.320 -0.000 0.000 0.279 97 A C -1.331 176.223 177.584 -0.050 0.000 1.109 97 A CA 0.045 52.073 52.037 -0.014 0.000 0.763 97 A CB 1.143 20.131 19.000 -0.020 0.000 1.257 97 A HN 0.949 nan 8.150 nan 0.000 0.424 98 A N 1.936 124.717 122.820 -0.064 0.000 2.365 98 A HA 0.908 5.228 4.320 -0.000 0.000 0.318 98 A C 0.738 178.196 177.584 -0.210 0.000 1.091 98 A CA 0.340 52.291 52.037 -0.143 0.000 0.763 98 A CB 0.549 19.485 19.000 -0.106 0.000 1.248 98 A HN 2.198 nan 8.150 nan 0.000 0.442 99 S N 0.167 115.647 115.700 -0.367 0.000 4.059 99 S HA -0.337 4.133 4.470 -0.000 0.000 0.624 99 S C 1.439 175.942 174.600 -0.163 0.000 2.019 99 S CA 1.630 59.533 58.200 -0.495 0.000 4.197 99 S CB -1.304 61.498 63.200 -0.662 0.000 0.215 99 S HN 1.788 nan 8.310 nan 0.000 0.609 100 M N 2.856 122.393 119.600 -0.104 0.000 2.192 100 M HA -0.030 4.450 4.480 -0.000 0.000 0.259 100 M C 1.871 178.214 176.300 0.072 0.000 1.071 100 M CA 2.633 57.932 55.300 -0.002 0.000 1.082 100 M CB -1.338 31.248 32.600 -0.023 0.000 1.373 100 M HN 0.645 nan 8.290 nan 0.000 0.408 101 G N -1.045 107.761 108.800 0.009 0.000 2.414 101 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 101 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 101 G C 1.560 176.470 174.900 0.017 0.000 1.188 101 G CA 1.017 46.129 45.100 0.019 0.000 0.783 101 G HN 0.669 nan 8.290 nan 0.000 0.537 102 A N 0.256 123.065 122.820 -0.018 0.000 1.940 102 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 102 A C 2.159 179.746 177.584 0.005 0.000 1.176 102 A CA 1.641 53.657 52.037 -0.033 0.000 0.631 102 A CB -0.548 18.402 19.000 -0.084 0.000 0.814 102 A HN 0.423 nan 8.150 nan 0.000 0.446 103 F N 0.611 120.499 119.950 -0.103 0.000 2.075 103 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 103 F C 1.942 177.676 175.800 -0.110 0.000 1.113 103 F CA 1.953 59.887 58.000 -0.111 0.000 1.218 103 F CB -0.357 38.574 39.000 -0.116 0.000 0.984 103 F HN 0.147 nan 8.300 nan 0.000 0.472 104 L N -0.075 121.181 121.223 0.055 0.000 2.042 104 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 104 L C 2.626 179.436 176.870 -0.100 0.000 1.076 104 L CA 1.205 56.028 54.840 -0.029 0.000 0.749 104 L CB -0.851 41.265 42.059 0.095 0.000 0.893 104 L HN 0.337 nan 8.230 nan 0.000 0.432 105 L N 0.030 121.209 121.223 -0.073 0.000 1.990 105 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 105 L C 2.838 179.627 176.870 -0.135 0.000 1.072 105 L CA 2.200 56.991 54.840 -0.082 0.000 0.755 105 L CB -0.298 41.722 42.059 -0.065 0.000 0.889 105 L HN 0.477 nan 8.230 nan 0.000 0.432 106 S N -1.855 113.738 115.700 -0.179 0.000 2.500 106 S HA -0.172 4.298 4.470 -0.000 0.000 0.239 106 S C 1.633 176.077 174.600 -0.260 0.000 0.989 106 S CA 0.977 59.053 58.200 -0.207 0.000 0.951 106 S CB -1.016 62.057 63.200 -0.211 0.000 0.759 106 S HN 0.574 nan 8.310 nan 0.000 0.523 107 C N 1.904 121.023 119.300 -0.302 0.000 2.697 107 C HA 0.460 4.920 4.460 -0.000 0.000 0.267 107 C C 1.742 176.690 174.990 -0.071 0.000 1.278 107 C CA -0.830 58.051 59.018 -0.229 0.000 1.708 107 C CB -1.763 25.807 27.740 -0.283 0.000 1.860 107 C HN 0.725 nan 8.230 nan 0.000 0.589 108 G N 0.661 109.405 108.800 -0.093 0.000 2.614 108 G HA2 0.425 4.385 3.960 -0.000 0.000 0.239 108 G HA3 0.425 4.385 3.960 -0.000 0.000 0.239 108 G C 0.265 175.122 174.900 -0.071 0.000 1.240 108 G CA 0.186 45.245 45.100 -0.068 0.000 0.842 108 G HN 0.654 nan 8.290 nan 0.000 0.584 109 A N 1.663 124.453 122.820 -0.050 0.000 2.584 109 A HA 0.247 4.567 4.320 -0.000 0.000 0.239 109 A C 0.878 178.410 177.584 -0.087 0.000 1.043 109 A CA 0.057 52.066 52.037 -0.047 0.000 0.756 109 A CB 0.099 19.083 19.000 -0.026 0.000 0.963 109 A HN 0.558 nan 8.150 nan 0.000 0.511 110 K N 1.756 122.113 120.400 -0.071 0.000 2.491 110 K HA 0.179 4.499 4.320 -0.000 0.000 0.279 110 K C 1.342 177.881 176.600 -0.103 0.000 1.026 110 K CA 1.181 57.416 56.287 -0.087 0.000 1.070 110 K CB -0.243 32.223 32.500 -0.057 0.000 0.887 110 K HN 1.690 nan 8.250 nan 0.000 0.481 111 G N 3.041 111.751 108.800 -0.149 0.000 2.241 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 111 G C 0.394 175.125 174.900 -0.283 0.000 0.998 111 G CA 0.244 45.249 45.100 -0.158 0.000 0.621 111 G HN 0.543 nan 8.290 nan 0.000 0.519 112 K N 0.398 120.591 120.400 -0.345 0.000 2.726 112 K HA 0.289 4.609 4.320 -0.000 0.000 0.209 112 K C 0.374 176.457 176.600 -0.862 0.000 1.082 112 K CA -0.407 55.549 56.287 -0.552 0.000 1.081 112 K CB 0.692 33.161 32.500 -0.052 0.000 0.830 112 K HN 0.244 nan 8.250 nan 0.000 0.470 113 R N 0.964 120.958 120.500 -0.843 0.000 2.198 113 R HA 0.341 4.681 4.340 -0.000 0.000 0.339 113 R C -0.720 175.162 176.300 -0.697 0.000 1.020 113 R CA -0.232 55.534 56.100 -0.555 0.000 0.864 113 R CB 0.364 30.479 30.300 -0.309 0.000 1.105 113 R HN -0.044 nan 8.270 nan 0.000 0.463 114 F N -0.100 119.797 119.950 -0.089 0.000 2.671 114 F HA 0.646 5.173 4.527 -0.000 0.000 0.373 114 F C 0.572 176.319 175.800 -0.088 0.000 1.122 114 F CA -0.988 56.961 58.000 -0.086 0.000 1.082 114 F CB 1.772 40.713 39.000 -0.098 0.000 1.399 114 F HN 0.301 nan 8.300 nan 0.000 0.509 115 S N 0.264 116.061 115.700 0.162 0.000 2.558 115 S HA 0.581 5.051 4.470 -0.000 0.000 0.277 115 S C -1.671 172.954 174.600 0.041 0.000 1.143 115 S CA -0.639 57.597 58.200 0.059 0.000 0.865 115 S CB 0.683 63.895 63.200 0.020 0.000 1.102 115 S HN 0.437 nan 8.310 nan 0.000 0.454 116 L N 4.570 125.809 121.223 0.027 0.000 2.466 116 L HA 0.464 4.804 4.340 -0.000 0.000 0.257 116 L C -0.951 175.894 176.870 -0.041 0.000 1.189 116 L CA -1.452 53.394 54.840 0.010 0.000 0.813 116 L CB -0.075 42.012 42.059 0.046 0.000 1.118 116 L HN 0.544 nan 8.230 nan 0.000 0.471 117 P HA -0.194 nan 4.420 nan 0.000 0.216 117 P C 0.566 177.614 177.300 -0.420 0.000 1.150 117 P CA 1.720 64.636 63.100 -0.307 0.000 0.837 117 P CB 0.095 31.528 31.700 -0.444 0.000 0.786 118 H N -1.273 117.808 119.070 0.018 0.000 2.505 118 H HA 0.333 4.889 4.556 -0.000 0.000 0.286 118 H C 0.526 175.862 175.328 0.014 0.000 1.072 118 H CA -0.186 55.870 56.048 0.013 0.000 1.141 118 H CB 0.135 29.904 29.762 0.012 0.000 1.550 118 H HN 0.106 nan 8.280 nan 0.000 0.547 119 S N 1.704 117.445 115.700 0.069 0.000 2.603 119 S HA 0.303 4.773 4.470 -0.000 0.000 0.268 119 S C 0.881 175.504 174.600 0.038 0.000 1.317 119 S CA -0.639 57.594 58.200 0.056 0.000 1.012 119 S CB 1.200 64.422 63.200 0.037 0.000 0.926 119 S HN 0.572 nan 8.310 nan 0.000 0.539 120 R N 0.167 120.691 120.500 0.039 0.000 2.534 120 R HA 0.704 5.044 4.340 -0.000 0.000 0.301 120 R C -1.739 174.571 176.300 0.017 0.000 0.961 120 R CA -0.655 55.468 56.100 0.039 0.000 0.871 120 R CB 0.484 30.829 30.300 0.076 0.000 1.170 120 R HN 0.350 nan 8.270 nan 0.000 0.446 121 I N 3.573 124.122 120.570 -0.035 0.000 2.441 121 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 121 I C -0.295 175.718 176.117 -0.173 0.000 0.994 121 I CA -0.800 60.441 61.300 -0.098 0.000 1.144 121 I CB 1.958 39.877 38.000 -0.135 0.000 1.314 121 I HN 0.665 nan 8.210 nan 0.000 0.445 122 M N 7.766 127.232 119.600 -0.223 0.000 2.271 122 M HA 0.563 5.043 4.480 -0.000 0.000 0.285 122 M C -1.623 174.479 176.300 -0.331 0.000 1.059 122 M CA -0.510 54.556 55.300 -0.389 0.000 0.940 122 M CB 1.938 34.186 32.600 -0.587 0.000 1.636 122 M HN 0.587 nan 8.290 nan 0.000 0.460 123 I N 2.108 122.508 120.570 -0.282 0.000 2.797 123 I HA 0.788 4.958 4.170 -0.000 0.000 0.307 123 I C -0.619 175.486 176.117 -0.019 0.000 1.033 123 I CA -0.576 60.635 61.300 -0.149 0.000 1.071 123 I CB 2.335 40.301 38.000 -0.056 0.000 1.255 123 I HN 0.926 nan 8.210 nan 0.000 0.445 124 H N 1.485 120.529 119.070 -0.042 0.000 2.917 124 H HA 0.416 4.972 4.556 -0.000 0.000 0.269 124 H C -1.816 173.497 175.328 -0.024 0.000 1.488 124 H CA -1.188 54.839 56.048 -0.036 0.000 1.173 124 H CB 1.186 30.909 29.762 -0.064 0.000 1.868 124 H HN 0.773 nan 8.280 nan 0.000 0.600 125 Q N 0.816 120.603 119.800 -0.022 0.000 2.204 125 Q HA 0.551 4.891 4.340 -0.000 0.000 0.254 125 Q C -2.696 173.124 176.000 -0.300 0.000 0.981 125 Q CA -2.142 53.607 55.803 -0.089 0.000 0.897 125 Q CB 2.037 30.720 28.738 -0.092 0.000 1.273 125 Q HN 0.360 nan 8.270 nan 0.000 0.464 126 P HA 0.040 nan 4.420 nan 0.000 0.269 126 P C -0.971 176.222 177.300 -0.178 0.000 1.215 126 P CA 0.141 63.161 63.100 -0.133 0.000 0.780 126 P CB 0.657 32.313 31.700 -0.073 0.000 0.898 127 L N 1.260 122.402 121.223 -0.135 0.000 2.354 127 L HA 0.862 5.202 4.340 -0.000 0.000 0.269 127 L C 0.875 177.712 176.870 -0.055 0.000 1.005 127 L CA -0.257 54.520 54.840 -0.105 0.000 0.819 127 L CB 2.221 44.224 42.059 -0.094 0.000 1.311 127 L HN 0.638 nan 8.230 nan 0.000 0.423 128 G N 0.303 109.076 108.800 -0.045 0.000 2.494 128 G HA2 0.653 4.613 3.960 -0.000 0.000 0.308 128 G HA3 0.653 4.613 3.960 -0.000 0.000 0.308 128 G C -1.578 173.307 174.900 -0.025 0.000 1.263 128 G CA 0.010 45.092 45.100 -0.030 0.000 0.840 128 G HN 0.866 nan 8.290 nan 0.000 0.479 129 G N -1.664 107.124 108.800 -0.020 0.000 2.698 129 G HA2 0.881 4.841 3.960 -0.000 0.000 0.293 129 G HA3 0.881 4.841 3.960 -0.000 0.000 0.293 129 G C -1.172 173.719 174.900 -0.014 0.000 1.437 129 G CA 0.519 45.609 45.100 -0.016 0.000 0.852 129 G HN 1.877 nan 8.290 nan 0.000 0.499 130 A N 0.710 123.522 122.820 -0.013 0.000 2.486 130 A HA 0.887 5.207 4.320 -0.000 0.000 0.300 130 A C -1.043 176.535 177.584 -0.009 0.000 1.048 130 A CA -0.629 51.401 52.037 -0.011 0.000 0.696 130 A CB 2.171 21.163 19.000 -0.012 0.000 1.278 130 A HN 0.540 nan 8.150 nan 0.000 0.405 131 Q N 0.410 120.205 119.800 -0.008 0.000 2.309 131 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 131 Q C -0.027 175.969 176.000 -0.006 0.000 1.040 131 Q CA 0.171 55.970 55.803 -0.007 0.000 0.834 131 Q CB 2.241 30.975 28.738 -0.006 0.000 1.345 131 Q HN 2.161 nan 8.270 nan 0.000 0.414 132 G N 1.428 110.224 108.800 -0.005 0.000 2.250 132 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.252 132 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.252 132 G C -1.182 173.715 174.900 -0.005 0.000 1.325 132 G CA -0.958 44.139 45.100 -0.005 0.000 1.091 132 G HN 0.423 nan 8.290 nan 0.000 0.476 133 Q N 0.256 120.053 119.800 -0.005 0.000 2.392 133 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 133 Q C 1.783 177.780 176.000 -0.005 0.000 1.003 133 Q CA 0.228 56.028 55.803 -0.005 0.000 0.888 133 Q CB 1.288 30.024 28.738 -0.004 0.000 1.260 133 Q HN 1.159 nan 8.270 nan 0.000 0.435 134 A N 2.229 125.046 122.820 -0.005 0.000 1.915 134 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 134 A C 2.147 179.727 177.584 -0.006 0.000 1.198 134 A CA 2.438 54.472 52.037 -0.005 0.000 0.647 134 A CB -0.683 18.314 19.000 -0.005 0.000 0.825 134 A HN 0.757 nan 8.150 nan 0.000 0.456 135 S N -0.139 115.558 115.700 -0.005 0.000 2.383 135 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 135 S C 1.542 176.139 174.600 -0.006 0.000 1.030 135 S CA 1.463 59.660 58.200 -0.005 0.000 1.002 135 S CB -0.405 62.792 63.200 -0.004 0.000 0.829 135 S HN 0.653 nan 8.310 nan 0.000 0.467 136 D N 1.099 121.495 120.400 -0.006 0.000 2.162 136 D HA 0.096 4.736 4.640 -0.000 0.000 0.203 136 D C 1.884 178.180 176.300 -0.008 0.000 0.967 136 D CA 0.570 54.566 54.000 -0.006 0.000 0.840 136 D CB -0.294 40.503 40.800 -0.006 0.000 0.972 136 D HN 0.342 nan 8.370 nan 0.000 0.482 137 I N 1.290 121.855 120.570 -0.008 0.000 2.208 137 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 137 I C 2.529 178.640 176.117 -0.010 0.000 1.097 137 I CA 1.139 62.433 61.300 -0.009 0.000 1.363 137 I CB -0.178 37.816 38.000 -0.009 0.000 1.051 137 I HN 0.022 nan 8.210 nan 0.000 0.413 138 E N 1.600 121.795 120.200 -0.009 0.000 2.077 138 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 138 E C 2.311 178.906 176.600 -0.009 0.000 0.989 138 E CA 1.381 57.776 56.400 -0.009 0.000 0.800 138 E CB -0.051 29.645 29.700 -0.007 0.000 0.746 138 E HN 0.462 nan 8.360 nan 0.000 0.452 139 I N 0.711 121.276 120.570 -0.008 0.000 2.226 139 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 139 I C 2.359 178.470 176.117 -0.010 0.000 1.100 139 I CA 0.957 62.252 61.300 -0.008 0.000 1.374 139 I CB -0.154 37.842 38.000 -0.007 0.000 1.057 139 I HN 0.220 nan 8.210 nan 0.000 0.413 140 I N -0.346 120.218 120.570 -0.011 0.000 2.202 140 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 140 I C 2.762 178.870 176.117 -0.016 0.000 1.091 140 I CA 1.332 62.624 61.300 -0.013 0.000 1.368 140 I CB -0.384 37.608 38.000 -0.013 0.000 1.058 140 I HN 0.183 nan 8.210 nan 0.000 0.410 141 S N 1.099 116.790 115.700 -0.015 0.000 2.370 141 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 141 S C 1.866 176.456 174.600 -0.016 0.000 1.033 141 S CA 1.875 60.065 58.200 -0.017 0.000 1.011 141 S CB -0.315 62.876 63.200 -0.015 0.000 0.852 141 S HN 0.414 nan 8.310 nan 0.000 0.457 142 N N 1.063 119.755 118.700 -0.013 0.000 2.216 142 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 142 N C 1.745 177.247 175.510 -0.013 0.000 1.017 142 N CA 1.311 54.353 53.050 -0.012 0.000 0.861 142 N CB -0.646 37.835 38.487 -0.009 0.000 0.986 142 N HN 0.560 nan 8.380 nan 0.000 0.428 143 E N 1.516 121.708 120.200 -0.014 0.000 2.047 143 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 143 E C 1.905 178.493 176.600 -0.020 0.000 0.987 143 E CA 0.687 57.078 56.400 -0.015 0.000 0.799 143 E CB -0.445 29.246 29.700 -0.015 0.000 0.752 143 E HN 0.381 nan 8.360 nan 0.000 0.449 144 I N -0.154 120.402 120.570 -0.023 0.000 2.361 144 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 144 I C 1.951 178.050 176.117 -0.031 0.000 1.133 144 I CA 0.895 62.176 61.300 -0.030 0.000 1.413 144 I CB 0.036 38.016 38.000 -0.033 0.000 1.073 144 I HN 0.210 nan 8.210 nan 0.000 0.424 145 L N 0.514 121.722 121.223 -0.025 0.000 2.093 145 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 145 L C 2.743 179.603 176.870 -0.018 0.000 1.085 145 L CA 1.133 55.960 54.840 -0.022 0.000 0.755 145 L CB -0.574 41.474 42.059 -0.017 0.000 0.904 145 L HN 0.285 nan 8.230 nan 0.000 0.435 146 R N 0.006 120.496 120.500 -0.016 0.000 2.092 146 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 146 R C 2.190 178.481 176.300 -0.015 0.000 1.119 146 R CA 1.184 57.278 56.100 -0.011 0.000 0.970 146 R CB -0.040 30.255 30.300 -0.009 0.000 0.864 146 R HN 0.188 nan 8.270 nan 0.000 0.440 147 L N 1.610 122.817 121.223 -0.026 0.000 2.109 147 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 147 L C 2.381 179.221 176.870 -0.050 0.000 1.086 147 L CA 1.730 56.545 54.840 -0.041 0.000 0.760 147 L CB -0.725 41.303 42.059 -0.052 0.000 0.910 147 L HN 0.178 nan 8.230 nan 0.000 0.437 148 K N -0.874 119.503 120.400 -0.040 0.000 2.097 148 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 148 K C 1.983 178.574 176.600 -0.015 0.000 1.050 148 K CA 1.290 57.557 56.287 -0.034 0.000 0.938 148 K CB -0.294 32.188 32.500 -0.031 0.000 0.718 148 K HN 0.354 nan 8.250 nan 0.000 0.442 149 G N 1.582 110.377 108.800 -0.008 0.000 2.394 149 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 149 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 149 G C 1.372 176.281 174.900 0.016 0.000 1.176 149 G CA 0.650 45.753 45.100 0.006 0.000 0.786 149 G HN 0.301 nan 8.290 nan 0.000 0.533 150 L N 0.648 121.877 121.223 0.009 0.000 2.013 150 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 150 L C 2.682 179.576 176.870 0.040 0.000 1.073 150 L CA 1.941 56.796 54.840 0.025 0.000 0.753 150 L CB -0.457 41.609 42.059 0.012 0.000 0.890 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 M N -1.117 118.479 119.600 -0.007 0.000 2.349 151 M HA -0.066 4.414 4.480 -0.000 0.000 0.266 151 M C 1.635 178.002 176.300 0.111 0.000 1.076 151 M CA 0.695 55.999 55.300 0.007 0.000 1.126 151 M CB -0.383 32.077 32.600 -0.233 0.000 1.392 151 M HN 0.297 nan 8.290 nan 0.000 0.440 152 N N 0.230 118.970 118.700 0.067 0.000 2.270 152 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 152 N C 1.710 177.268 175.510 0.080 0.000 1.016 152 N CA 1.065 54.163 53.050 0.080 0.000 0.870 152 N CB -0.177 38.342 38.487 0.054 0.000 0.979 152 N HN 0.175 nan 8.380 nan 0.000 0.431 153 S N 0.918 116.661 115.700 0.071 0.000 2.355 153 S HA 0.068 4.538 4.470 -0.000 0.000 0.222 153 S C 2.047 176.688 174.600 0.070 0.000 1.031 153 S CA 0.588 58.825 58.200 0.062 0.000 0.993 153 S CB -0.068 63.167 63.200 0.058 0.000 0.859 153 S HN 0.255 nan 8.310 nan 0.000 0.453 154 I N 0.938 121.570 120.570 0.103 0.000 2.315 154 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 154 I C 2.218 178.340 176.117 0.008 0.000 1.117 154 I CA 0.710 62.053 61.300 0.071 0.000 1.404 154 I CB -0.261 37.805 38.000 0.111 0.000 1.071 154 I HN 0.215 nan 8.210 nan 0.000 0.419 155 L N 1.022 122.298 121.223 0.089 0.000 2.141 155 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 155 L C 2.499 179.393 176.870 0.040 0.000 1.094 155 L CA 1.934 56.810 54.840 0.061 0.000 0.763 155 L CB -0.690 41.467 42.059 0.164 0.000 0.908 155 L HN 0.185 nan 8.230 nan 0.000 0.437 156 A N -1.499 121.347 122.820 0.044 0.000 1.897 156 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 156 A C 2.239 179.818 177.584 -0.008 0.000 1.181 156 A CA 1.370 53.418 52.037 0.018 0.000 0.620 156 A CB -0.508 18.506 19.000 0.022 0.000 0.821 156 A HN 0.484 nan 8.150 nan 0.000 0.443 157 Q N 0.243 120.042 119.800 -0.002 0.000 2.096 157 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 157 Q C 1.790 177.772 176.000 -0.031 0.000 0.982 157 Q CA 2.058 57.855 55.803 -0.009 0.000 0.850 157 Q CB -0.143 28.601 28.738 0.010 0.000 0.901 157 Q HN 0.684 nan 8.270 nan 0.000 0.422 158 N N -0.974 117.694 118.700 -0.053 0.000 2.216 158 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 158 N C 1.451 176.920 175.510 -0.069 0.000 1.017 158 N CA 1.450 54.452 53.050 -0.079 0.000 0.861 158 N CB -0.110 38.290 38.487 -0.145 0.000 0.986 158 N HN 0.305 nan 8.380 nan 0.000 0.428 159 S N -1.244 114.423 115.700 -0.054 0.000 2.556 159 S HA 0.304 4.774 4.470 -0.000 0.000 0.216 159 S C 1.320 175.859 174.600 -0.101 0.000 0.970 159 S CA 0.338 58.499 58.200 -0.064 0.000 0.912 159 S CB 0.372 63.554 63.200 -0.029 0.000 0.790 159 S HN 0.361 nan 8.310 nan 0.000 0.504 160 G N 1.187 109.939 108.800 -0.080 0.000 2.160 160 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 160 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 160 G C -0.153 174.685 174.900 -0.104 0.000 1.008 160 G CA 0.109 45.161 45.100 -0.080 0.000 0.724 160 G HN 0.541 nan 8.290 nan 0.000 0.514 161 Q N 0.195 119.926 119.800 -0.115 0.000 2.193 161 Q HA 0.589 4.929 4.340 -0.000 0.000 0.246 161 Q C 0.711 176.676 176.000 -0.058 0.000 0.959 161 Q CA 0.110 55.836 55.803 -0.129 0.000 0.904 161 Q CB 1.594 30.218 28.738 -0.190 0.000 1.238 161 Q HN 0.702 nan 8.270 nan 0.000 0.469 162 S N 0.171 115.844 115.700 -0.045 0.000 2.548 162 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 162 S C 1.220 175.821 174.600 0.002 0.000 1.315 162 S CA -0.640 57.549 58.200 -0.018 0.000 1.050 162 S CB 0.629 63.819 63.200 -0.017 0.000 0.918 162 S HN 0.719 nan 8.310 nan 0.000 0.497 163 L N 0.993 122.221 121.223 0.009 0.000 2.089 163 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 163 L C 2.772 179.656 176.870 0.023 0.000 1.079 163 L CA 1.955 56.808 54.840 0.021 0.000 0.758 163 L CB -0.320 41.750 42.059 0.018 0.000 0.891 163 L HN 0.954 nan 8.230 nan 0.000 0.433 164 E N -0.813 119.395 120.200 0.014 0.000 2.150 164 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 164 E C 2.057 178.668 176.600 0.018 0.000 0.985 164 E CA 0.789 57.197 56.400 0.012 0.000 0.814 164 E CB 0.137 29.840 29.700 0.004 0.000 0.752 164 E HN 0.506 nan 8.360 nan 0.000 0.466 165 Q N 0.417 120.229 119.800 0.020 0.000 2.079 165 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 165 Q C 2.232 178.282 176.000 0.082 0.000 0.974 165 Q CA 0.661 56.485 55.803 0.035 0.000 0.840 165 Q CB -0.137 28.609 28.738 0.014 0.000 0.898 165 Q HN 0.339 nan 8.270 nan 0.000 0.430 166 I N 0.461 121.090 120.570 0.098 0.000 2.226 166 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 166 I C 2.233 178.410 176.117 0.100 0.000 1.100 166 I CA 1.275 62.665 61.300 0.150 0.000 1.374 166 I CB -1.533 36.550 38.000 0.138 0.000 1.057 166 I HN 0.042 nan 8.210 nan 0.000 0.413 167 A N 0.811 123.667 122.820 0.060 0.000 1.940 167 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 167 A C 2.369 179.965 177.584 0.020 0.000 1.176 167 A CA 1.525 53.584 52.037 0.035 0.000 0.631 167 A CB -0.435 18.578 19.000 0.021 0.000 0.814 167 A HN 0.364 nan 8.150 nan 0.000 0.446 168 K N -0.464 119.944 120.400 0.015 0.000 2.025 168 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 168 K C 1.325 177.900 176.600 -0.042 0.000 1.049 168 K CA 1.380 57.660 56.287 -0.013 0.000 0.933 168 K CB -0.304 32.187 32.500 -0.016 0.000 0.714 168 K HN 0.407 nan 8.250 nan 0.000 0.438 169 D N 0.393 120.777 120.400 -0.028 0.000 2.264 169 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 169 D C 1.535 177.801 176.300 -0.058 0.000 0.966 169 D CA 1.271 55.193 54.000 -0.131 0.000 0.864 169 D CB 0.075 40.853 40.800 -0.036 0.000 0.933 169 D HN 0.349 nan 8.370 nan 0.000 0.499 170 T N -2.539 112.036 114.554 0.035 0.000 3.145 170 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 170 T C 1.144 175.860 174.700 0.028 0.000 1.039 170 T CA -0.251 61.889 62.100 0.068 0.000 0.928 170 T CB 0.549 69.479 68.868 0.104 0.000 1.029 170 T HN -0.233 nan 8.240 nan 0.000 0.554 171 D N 1.663 122.059 120.400 -0.007 0.000 2.149 171 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 171 D C 1.092 177.380 176.300 -0.021 0.000 0.990 171 D CA 1.103 55.091 54.000 -0.020 0.000 0.839 171 D CB 0.323 41.106 40.800 -0.028 0.000 0.948 171 D HN 0.466 nan 8.370 nan 0.000 0.460 172 R N -0.539 119.956 120.500 -0.008 0.000 2.922 172 R HA 0.293 4.633 4.340 -0.000 0.000 0.256 172 R C -1.110 175.217 176.300 0.044 0.000 1.138 172 R CA -0.907 55.199 56.100 0.009 0.000 0.995 172 R CB 0.819 31.126 30.300 0.012 0.000 1.226 172 R HN -0.073 nan 8.270 nan 0.000 0.481 173 D N 1.653 122.086 120.400 0.055 0.000 2.412 173 D HA -0.017 4.623 4.640 -0.000 0.000 0.257 173 D C -0.877 175.432 176.300 0.016 0.000 1.217 173 D CA 0.771 54.766 54.000 -0.008 0.000 0.897 173 D CB 0.145 40.923 40.800 -0.037 0.000 1.132 173 D HN 0.121 nan 8.370 nan 0.000 0.493 174 F N 4.654 124.453 119.950 -0.252 0.000 2.308 174 F HA 0.277 4.804 4.527 -0.000 0.000 0.370 174 F C -1.164 174.458 175.800 -0.298 0.000 1.100 174 F CA -1.322 56.558 58.000 -0.200 0.000 1.108 174 F CB -0.290 38.603 39.000 -0.178 0.000 1.293 174 F HN 0.177 nan 8.300 nan 0.000 0.478 175 Y N 6.341 126.658 120.300 0.028 0.000 2.335 175 Y HA 0.633 5.183 4.550 -0.000 0.000 0.323 175 Y C 0.452 176.163 175.900 -0.316 0.000 1.224 175 Y CA -0.465 57.546 58.100 -0.149 0.000 1.241 175 Y CB 1.411 39.852 38.460 -0.032 0.000 1.235 175 Y HN 0.579 nan 8.280 nan 0.000 0.492 176 M N -0.030 119.487 119.600 -0.138 0.000 2.562 176 M HA 0.506 4.986 4.480 -0.000 0.000 0.281 176 M C -1.066 175.180 176.300 -0.090 0.000 1.195 176 M CA -1.022 54.166 55.300 -0.187 0.000 0.888 176 M CB 1.826 34.159 32.600 -0.446 0.000 1.731 176 M HN 0.504 nan 8.290 nan 0.000 0.493 177 S N 1.340 117.009 115.700 -0.052 0.000 2.634 177 S HA 0.668 5.138 4.470 -0.000 0.000 0.261 177 S C 1.180 175.755 174.600 -0.042 0.000 1.271 177 S CA -0.067 58.119 58.200 -0.024 0.000 0.985 177 S CB 1.219 64.417 63.200 -0.004 0.000 0.968 177 S HN 1.052 nan 8.310 nan 0.000 0.568 178 A N 1.059 123.860 122.820 -0.033 0.000 1.883 178 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 178 A C 2.208 179.773 177.584 -0.031 0.000 1.186 178 A CA 1.923 53.939 52.037 -0.036 0.000 0.624 178 A CB -1.072 17.903 19.000 -0.041 0.000 0.822 178 A HN 0.914 nan 8.150 nan 0.000 0.444 179 K N -0.379 120.005 120.400 -0.028 0.000 1.987 179 K HA -0.234 4.086 4.320 -0.000 0.000 0.216 179 K C 2.012 178.610 176.600 -0.003 0.000 1.051 179 K CA 2.013 58.292 56.287 -0.013 0.000 0.942 179 K CB -0.278 32.217 32.500 -0.008 0.000 0.722 179 K HN 0.651 nan 8.250 nan 0.000 0.444 180 E N -0.130 120.064 120.200 -0.009 0.000 2.130 180 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 180 E C 1.923 178.521 176.600 -0.003 0.000 0.998 180 E CA 1.179 57.578 56.400 -0.001 0.000 0.806 180 E CB -0.177 29.500 29.700 -0.038 0.000 0.738 180 E HN 0.423 nan 8.360 nan 0.000 0.459 181 A N 1.791 124.581 122.820 -0.051 0.000 1.908 181 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 181 A C 2.114 179.714 177.584 0.025 0.000 1.181 181 A CA 1.544 53.554 52.037 -0.046 0.000 0.627 181 A CB -0.376 18.578 19.000 -0.077 0.000 0.818 181 A HN 0.033 nan 8.150 nan 0.000 0.445 182 K N 0.045 120.452 120.400 0.011 0.000 2.062 182 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 182 K C 1.728 178.346 176.600 0.030 0.000 1.051 182 K CA 1.619 57.911 56.287 0.008 0.000 0.941 182 K CB -0.246 32.253 32.500 -0.002 0.000 0.719 182 K HN 0.645 nan 8.250 nan 0.000 0.440 183 E N -0.794 119.435 120.200 0.048 0.000 2.204 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 183 E C 1.677 178.332 176.600 0.091 0.000 0.990 183 E CA 0.960 57.395 56.400 0.058 0.000 0.821 183 E CB -0.127 29.613 29.700 0.068 0.000 0.750 183 E HN 0.346 nan 8.360 nan 0.000 0.477 184 Y N -0.011 120.282 120.300 -0.012 0.000 2.420 184 Y HA 0.055 4.605 4.550 -0.000 0.000 0.292 184 Y C 1.547 177.440 175.900 -0.011 0.000 1.119 184 Y CA 1.291 59.394 58.100 0.004 0.000 1.229 184 Y CB 0.727 39.183 38.460 -0.006 0.000 1.026 184 Y HN 0.084 nan 8.280 nan 0.000 0.554 185 G N -0.577 108.263 108.800 0.067 0.000 2.163 185 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.213 185 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.213 185 G C 0.821 175.725 174.900 0.008 0.000 0.991 185 G CA 0.317 45.411 45.100 -0.011 0.000 0.653 185 G HN 0.371 nan 8.290 nan 0.000 0.518 186 L N 0.286 121.545 121.223 0.061 0.000 2.240 186 L HA 0.369 4.709 4.340 -0.000 0.000 0.211 186 L C 1.786 178.619 176.870 -0.061 0.000 1.106 186 L CA 1.341 56.184 54.840 0.006 0.000 0.793 186 L CB -0.238 41.829 42.059 0.014 0.000 0.927 186 L HN 0.633 nan 8.230 nan 0.000 0.446 187 I N -5.655 114.878 120.570 -0.061 0.000 3.294 187 I HA 0.381 4.551 4.170 -0.000 0.000 0.311 187 I C -0.276 175.768 176.117 -0.120 0.000 1.111 187 I CA -0.799 60.434 61.300 -0.111 0.000 0.976 187 I CB 1.763 39.710 38.000 -0.087 0.000 1.260 187 I HN -0.226 nan 8.210 nan 0.000 0.474 188 D N 0.095 120.382 120.400 -0.189 0.000 2.455 188 D HA 0.171 4.811 4.640 -0.000 0.000 0.228 188 D C 0.028 176.276 176.300 -0.088 0.000 1.070 188 D CA 0.639 54.540 54.000 -0.166 0.000 0.881 188 D CB 1.272 41.913 40.800 -0.264 0.000 1.087 188 D HN 0.476 nan 8.370 nan 0.000 0.498 189 K N 0.521 120.890 120.400 -0.053 0.000 2.568 189 K HA 0.370 4.690 4.320 -0.000 0.000 0.273 189 K C -1.984 174.714 176.600 0.163 0.000 0.951 189 K CA -0.511 55.839 56.287 0.105 0.000 0.854 189 K CB 2.710 35.365 32.500 0.258 0.000 1.424 189 K HN -0.313 nan 8.250 nan 0.000 0.427 190 V N 4.499 124.477 119.914 0.107 0.000 2.304 190 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 190 V C -0.174 175.946 176.094 0.043 0.000 1.018 190 V CA -0.816 61.523 62.300 0.065 0.000 0.814 190 V CB 0.939 32.767 31.823 0.009 0.000 1.021 190 V HN 0.633 nan 8.190 nan 0.000 0.440 191 L N 5.760 127.004 121.223 0.035 0.000 2.678 191 L HA 0.109 4.449 4.340 -0.000 0.000 0.276 191 L C 0.952 177.807 176.870 -0.026 0.000 1.142 191 L CA 0.166 54.990 54.840 -0.026 0.000 0.961 191 L CB -0.243 41.761 42.059 -0.091 0.000 1.291 191 L HN 0.602 nan 8.230 nan 0.000 0.476 192 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 192 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481