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 2zl0_1_J 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 0.000 176.279 176.300 -0.034 0.000 2.045 20 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 20 D CB 0.000 40.825 40.800 0.041 0.000 0.688 21 I N 3.043 123.541 120.570 -0.121 0.000 2.264 21 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 21 I C 1.154 177.131 176.117 -0.234 0.000 1.111 21 I CA 1.702 62.864 61.300 -0.230 0.000 1.382 21 I CB -0.240 37.523 38.000 -0.395 0.000 1.060 21 I HN 0.558 nan 8.210 nan 0.000 0.418 22 Y N -0.583 119.718 120.300 0.001 0.000 2.337 22 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 22 Y C 2.708 178.621 175.900 0.022 0.000 1.123 22 Y CA 1.184 59.290 58.100 0.010 0.000 1.201 22 Y CB -0.893 37.574 38.460 0.011 0.000 1.011 22 Y HN 0.050 nan 8.280 nan 0.000 0.545 23 S N -0.312 115.479 115.700 0.151 0.000 2.453 23 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 23 S C 1.999 176.646 174.600 0.078 0.000 1.005 23 S CA 0.920 59.179 58.200 0.097 0.000 0.949 23 S CB -0.118 63.114 63.200 0.053 0.000 0.774 23 S HN 0.280 nan 8.310 nan 0.000 0.510 24 R N 1.967 122.495 120.500 0.048 0.000 2.073 24 R HA 0.157 4.497 4.340 -0.000 0.000 0.229 24 R C 1.850 178.177 176.300 0.046 0.000 1.120 24 R CA 1.288 57.406 56.100 0.031 0.000 0.967 24 R CB -0.809 29.486 30.300 -0.008 0.000 0.862 24 R HN 0.374 nan 8.270 nan 0.000 0.436 25 L N 0.270 121.522 121.223 0.050 0.000 2.141 25 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 25 L C 2.155 179.087 176.870 0.104 0.000 1.094 25 L CA 0.501 55.379 54.840 0.063 0.000 0.763 25 L CB -0.622 41.474 42.059 0.060 0.000 0.908 25 L HN 0.202 nan 8.230 nan 0.000 0.437 26 L N 0.843 122.147 121.223 0.135 0.000 2.127 26 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 26 L C 2.503 179.472 176.870 0.166 0.000 1.089 26 L CA 1.752 56.694 54.840 0.170 0.000 0.757 26 L CB -0.627 41.552 42.059 0.199 0.000 0.899 26 L HN 0.137 nan 8.230 nan 0.000 0.434 27 K N -0.445 120.038 120.400 0.138 0.000 2.103 27 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 27 K C 1.188 177.834 176.600 0.076 0.000 1.048 27 K CA 1.782 58.138 56.287 0.115 0.000 0.930 27 K CB -0.172 32.379 32.500 0.085 0.000 0.716 27 K HN 0.362 nan 8.250 nan 0.000 0.444 28 D N 0.468 120.910 120.400 0.070 0.000 2.336 28 D HA 0.068 4.708 4.640 -0.000 0.000 0.228 28 D C -0.423 175.916 176.300 0.064 0.000 1.120 28 D CA 0.141 54.174 54.000 0.055 0.000 0.839 28 D CB 0.234 41.065 40.800 0.050 0.000 0.932 28 D HN 0.191 nan 8.370 nan 0.000 0.509 29 R N -0.145 120.398 120.500 0.071 0.000 3.532 29 R HA -0.161 4.179 4.340 -0.000 0.000 0.284 29 R C -0.414 175.950 176.300 0.107 0.000 1.140 29 R CA 0.415 56.556 56.100 0.068 0.000 0.768 29 R CB -2.035 28.284 30.300 0.033 0.000 1.252 29 R HN 0.273 nan 8.270 nan 0.000 0.454 30 I N 0.811 121.464 120.570 0.137 0.000 2.355 30 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 30 I C 0.252 176.487 176.117 0.196 0.000 0.999 30 I CA -0.928 60.488 61.300 0.193 0.000 1.163 30 I CB 1.967 40.077 38.000 0.184 0.000 1.316 30 I HN -0.223 nan 8.210 nan 0.000 0.454 31 V N 7.398 127.441 119.914 0.215 0.000 2.417 31 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 31 V C 0.038 176.258 176.094 0.210 0.000 1.024 31 V CA -0.574 61.834 62.300 0.180 0.000 0.861 31 V CB 1.981 33.887 31.823 0.138 0.000 0.985 31 V HN 0.489 nan 8.190 nan 0.000 0.436 32 L N 5.483 126.798 121.223 0.153 0.000 2.309 32 L HA 0.566 4.906 4.340 -0.000 0.000 0.282 32 L C -0.700 176.206 176.870 0.060 0.000 1.036 32 L CA -0.669 54.252 54.840 0.136 0.000 0.806 32 L CB 1.669 43.792 42.059 0.107 0.000 1.220 32 L HN 0.476 nan 8.230 nan 0.000 0.429 33 L N 3.170 124.443 121.223 0.084 0.000 2.401 33 L HA 0.489 4.829 4.340 -0.000 0.000 0.263 33 L C -0.685 176.211 176.870 0.043 0.000 1.004 33 L CA 0.243 55.112 54.840 0.048 0.000 0.881 33 L CB 1.222 43.319 42.059 0.064 0.000 1.219 33 L HN 0.456 nan 8.230 nan 0.000 0.441 34 S N 2.402 118.108 115.700 0.010 0.000 2.568 34 S HA 0.979 5.449 4.470 -0.000 0.000 0.302 34 S C 0.117 174.720 174.600 0.006 0.000 1.082 34 S CA -0.157 58.053 58.200 0.016 0.000 1.009 34 S CB 1.659 64.867 63.200 0.014 0.000 1.069 34 S HN 1.308 nan 8.310 nan 0.000 0.500 35 G N 1.861 110.670 108.800 0.015 0.000 2.693 35 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.226 35 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.226 35 G C -0.843 174.064 174.900 0.012 0.000 1.354 35 G CA -0.735 44.372 45.100 0.012 0.000 0.873 35 G HN 0.669 nan 8.290 nan 0.000 0.562 36 E N -0.640 119.566 120.200 0.011 0.000 2.418 36 E HA 0.329 4.679 4.350 -0.000 0.000 0.261 36 E C 0.307 176.914 176.600 0.013 0.000 1.070 36 E CA 0.218 56.625 56.400 0.012 0.000 0.931 36 E CB 0.923 30.629 29.700 0.011 0.000 0.954 36 E HN 0.421 nan 8.360 nan 0.000 0.439 37 I N 2.769 123.349 120.570 0.017 0.000 2.354 37 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 37 I C -0.113 176.014 176.117 0.017 0.000 0.989 37 I CA -0.498 60.815 61.300 0.020 0.000 1.188 37 I CB 1.030 39.048 38.000 0.031 0.000 1.342 37 I HN 0.509 nan 8.210 nan 0.000 0.457 38 N N 2.648 121.356 118.700 0.015 0.000 2.853 38 N HA 0.305 5.045 4.740 -0.000 0.000 0.258 38 N C -0.137 175.380 175.510 0.012 0.000 1.444 38 N CA -0.769 52.287 53.050 0.011 0.000 0.837 38 N CB 0.566 39.057 38.487 0.007 0.000 1.489 38 N HN 0.210 nan 8.380 nan 0.000 0.529 39 D N -0.225 120.181 120.400 0.010 0.000 2.106 39 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 39 D C 1.545 177.851 176.300 0.009 0.000 0.997 39 D CA 1.925 55.931 54.000 0.010 0.000 0.834 39 D CB -0.437 40.367 40.800 0.006 0.000 0.956 39 D HN 0.523 nan 8.370 nan 0.000 0.448 40 S N -0.381 115.322 115.700 0.005 0.000 2.359 40 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 40 S C 2.153 176.755 174.600 0.002 0.000 1.038 40 S CA 1.694 59.895 58.200 0.002 0.000 1.051 40 S CB -0.455 62.745 63.200 -0.001 0.000 0.944 40 S HN 0.094 nan 8.310 nan 0.000 0.433 41 V N 2.277 122.192 119.914 0.002 0.000 2.295 41 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 41 V C 2.899 179.000 176.094 0.012 0.000 1.049 41 V CA 1.812 64.112 62.300 0.001 0.000 1.024 41 V CB -1.533 30.291 31.823 0.001 0.000 0.648 41 V HN 0.645 nan 8.190 nan 0.000 0.447 42 A N 1.131 123.964 122.820 0.021 0.000 1.873 42 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 42 A C 2.537 180.140 177.584 0.032 0.000 1.193 42 A CA 2.750 54.806 52.037 0.033 0.000 0.629 42 A CB -1.103 17.918 19.000 0.035 0.000 0.826 42 A HN 0.713 nan 8.150 nan 0.000 0.447 43 S N -0.708 115.006 115.700 0.023 0.000 2.440 43 S HA -0.158 4.312 4.470 -0.000 0.000 0.240 43 S C 1.960 176.575 174.600 0.026 0.000 1.014 43 S CA 1.730 59.943 58.200 0.023 0.000 0.980 43 S CB -0.606 62.602 63.200 0.015 0.000 0.775 43 S HN 0.588 nan 8.310 nan 0.000 0.499 44 S N 0.707 116.419 115.700 0.020 0.000 2.406 44 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 44 S C 1.774 176.394 174.600 0.034 0.000 1.030 44 S CA 0.382 58.592 58.200 0.017 0.000 0.958 44 S CB -0.361 62.838 63.200 -0.002 0.000 0.811 44 S HN 0.447 nan 8.310 nan 0.000 0.489 45 I N 1.817 122.411 120.570 0.039 0.000 2.202 45 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 45 I C 2.410 178.572 176.117 0.074 0.000 1.091 45 I CA 0.945 62.279 61.300 0.057 0.000 1.368 45 I CB -1.532 36.503 38.000 0.059 0.000 1.058 45 I HN 0.179 nan 8.210 nan 0.000 0.410 46 V N 1.630 121.585 119.914 0.069 0.000 2.252 46 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 46 V C 2.892 179.043 176.094 0.095 0.000 1.056 46 V CA 2.073 64.422 62.300 0.081 0.000 1.022 46 V CB -1.205 30.657 31.823 0.065 0.000 0.641 46 V HN 0.479 nan 8.190 nan 0.000 0.445 47 A N -0.894 121.975 122.820 0.081 0.000 1.917 47 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 47 A C 2.162 179.829 177.584 0.139 0.000 1.182 47 A CA 2.344 54.435 52.037 0.091 0.000 0.633 47 A CB -0.531 18.501 19.000 0.054 0.000 0.819 47 A HN 0.680 nan 8.150 nan 0.000 0.448 48 Q N -0.600 119.280 119.800 0.134 0.000 2.079 48 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 48 Q C 2.108 178.225 176.000 0.195 0.000 0.974 48 Q CA 1.320 57.241 55.803 0.197 0.000 0.840 48 Q CB -0.308 28.520 28.738 0.150 0.000 0.898 48 Q HN 0.676 nan 8.270 nan 0.000 0.430 49 L N 0.387 121.690 121.223 0.133 0.000 2.083 49 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 49 L C 2.248 179.172 176.870 0.091 0.000 1.083 49 L CA 0.941 55.840 54.840 0.099 0.000 0.752 49 L CB -0.332 41.783 42.059 0.093 0.000 0.899 49 L HN 0.280 nan 8.230 nan 0.000 0.433 50 L N -1.635 119.664 121.223 0.127 0.000 2.109 50 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 50 L C 2.518 179.462 176.870 0.124 0.000 1.086 50 L CA 0.875 55.786 54.840 0.119 0.000 0.760 50 L CB -0.446 41.699 42.059 0.144 0.000 0.910 50 L HN 0.208 nan 8.230 nan 0.000 0.437 51 F N 0.948 120.917 119.950 0.033 0.000 2.113 51 F HA -0.188 4.339 4.527 0.000 0.000 0.297 51 F C 2.173 177.985 175.800 0.020 0.000 1.103 51 F CA 1.438 59.454 58.000 0.026 0.000 1.248 51 F CB -0.398 38.620 39.000 0.029 0.000 0.999 51 F HN -0.143 nan 8.300 nan 0.000 0.475 52 L N 0.238 121.299 121.223 -0.271 0.000 2.012 52 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 52 L C 2.646 179.360 176.870 -0.260 0.000 1.073 52 L CA 1.954 56.586 54.840 -0.346 0.000 0.748 52 L CB -0.934 41.063 42.059 -0.104 0.000 0.891 52 L HN 0.225 nan 8.230 nan 0.000 0.431 53 E N 0.419 120.532 120.200 -0.145 0.000 2.153 53 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 53 E C 2.057 178.576 176.600 -0.135 0.000 0.988 53 E CA 1.265 57.594 56.400 -0.119 0.000 0.811 53 E CB 0.136 29.781 29.700 -0.091 0.000 0.746 53 E HN 0.467 nan 8.360 nan 0.000 0.466 54 A N 1.861 124.590 122.820 -0.152 0.000 1.828 54 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 54 A C 1.992 179.481 177.584 -0.158 0.000 1.203 54 A CA 1.675 53.640 52.037 -0.120 0.000 0.614 54 A CB -0.605 18.356 19.000 -0.064 0.000 0.844 54 A HN 0.214 nan 8.150 nan 0.000 0.445 55 E N 0.046 120.077 120.200 -0.282 0.000 2.065 55 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 55 E C 0.053 176.565 176.600 -0.147 0.000 1.016 55 E CA 1.505 57.766 56.400 -0.233 0.000 0.818 55 E CB -0.250 29.230 29.700 -0.367 0.000 0.749 55 E HN 0.613 nan 8.360 nan 0.000 0.453 56 D N -1.045 119.265 120.400 -0.151 0.000 2.375 56 D HA 0.095 4.735 4.640 -0.000 0.000 0.241 56 D C -2.357 173.886 176.300 -0.094 0.000 1.361 56 D CA -1.664 52.276 54.000 -0.100 0.000 0.995 56 D CB 1.688 42.439 40.800 -0.082 0.000 1.312 56 D HN -0.167 nan 8.370 nan 0.000 0.576 57 P HA 0.094 nan 4.420 nan 0.000 0.249 57 P C 0.288 177.548 177.300 -0.065 0.000 1.241 57 P CA 0.379 63.430 63.100 -0.082 0.000 0.781 57 P CB 0.658 32.307 31.700 -0.084 0.000 1.088 58 E N -0.290 119.877 120.200 -0.055 0.000 2.256 58 E HA 0.108 4.458 4.350 -0.000 0.000 0.198 58 E C 0.508 177.088 176.600 -0.034 0.000 0.908 58 E CA -0.035 56.340 56.400 -0.042 0.000 0.915 58 E CB 0.027 29.706 29.700 -0.036 0.000 0.890 58 E HN 0.197 nan 8.360 nan 0.000 0.484 59 K N 2.197 122.575 120.400 -0.036 0.000 2.326 59 K HA 0.082 4.402 4.320 -0.000 0.000 0.275 59 K C -0.298 176.290 176.600 -0.019 0.000 1.018 59 K CA -0.343 55.929 56.287 -0.025 0.000 0.962 59 K CB 0.540 33.024 32.500 -0.026 0.000 0.953 59 K HN 0.005 nan 8.250 nan 0.000 0.475 60 D N 1.444 121.841 120.400 -0.005 0.000 2.354 60 D HA 0.145 4.785 4.640 -0.000 0.000 0.238 60 D C 0.122 176.428 176.300 0.010 0.000 1.250 60 D CA 0.404 54.408 54.000 0.006 0.000 0.911 60 D CB 0.565 41.378 40.800 0.022 0.000 1.163 60 D HN 0.274 nan 8.370 nan 0.000 0.456 61 I N -0.394 120.187 120.570 0.019 0.000 2.619 61 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 61 I C 0.322 176.461 176.117 0.036 0.000 1.100 61 I CA -0.839 60.479 61.300 0.030 0.000 1.043 61 I CB 2.370 40.385 38.000 0.025 0.000 1.239 61 I HN 0.225 nan 8.210 nan 0.000 0.420 62 G N 6.671 115.506 108.800 0.059 0.000 2.377 62 G HA2 0.498 4.458 3.960 -0.000 0.000 0.316 62 G HA3 0.498 4.458 3.960 -0.000 0.000 0.316 62 G C -0.832 174.084 174.900 0.026 0.000 1.115 62 G CA -0.323 44.790 45.100 0.022 0.000 0.952 62 G HN 0.492 nan 8.290 nan 0.000 0.441 63 L N 3.766 124.950 121.223 -0.065 0.000 2.272 63 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 63 L C -0.731 176.077 176.870 -0.103 0.000 1.045 63 L CA -0.906 53.931 54.840 -0.005 0.000 0.842 63 L CB 0.376 42.446 42.059 0.018 0.000 1.224 63 L HN 0.448 nan 8.230 nan 0.000 0.430 64 Y N 4.787 125.129 120.300 0.070 0.000 2.309 64 Y HA 0.368 4.918 4.550 -0.000 0.000 0.327 64 Y C 0.292 176.226 175.900 0.057 0.000 1.172 64 Y CA -0.050 58.091 58.100 0.068 0.000 1.280 64 Y CB 1.130 39.630 38.460 0.068 0.000 1.234 64 Y HN 0.380 nan 8.280 nan 0.000 0.512 65 I N 3.394 124.065 120.570 0.167 0.000 2.468 65 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 65 I C -0.510 175.667 176.117 0.100 0.000 1.038 65 I CA -0.531 60.835 61.300 0.110 0.000 1.083 65 I CB 1.242 39.279 38.000 0.062 0.000 1.223 65 I HN 0.525 nan 8.210 nan 0.000 0.443 66 N N 4.466 123.220 118.700 0.089 0.000 2.813 66 N HA 0.229 4.969 4.740 -0.000 0.000 0.282 66 N C -1.323 174.215 175.510 0.048 0.000 1.748 66 N CA 0.010 53.102 53.050 0.070 0.000 0.860 66 N CB 1.088 39.620 38.487 0.075 0.000 1.204 66 N HN 0.562 nan 8.380 nan 0.000 0.490 67 S N 1.031 116.753 115.700 0.037 0.000 2.542 67 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 67 S C -2.299 172.305 174.600 0.006 0.000 1.089 67 S CA -1.399 56.816 58.200 0.024 0.000 0.961 67 S CB 1.806 65.023 63.200 0.028 0.000 1.062 67 S HN 0.266 nan 8.310 nan 0.000 0.483 68 P HA 0.321 nan 4.420 nan 0.000 0.262 68 P C 0.720 177.997 177.300 -0.039 0.000 1.304 68 P CA 0.450 63.539 63.100 -0.019 0.000 0.859 68 P CB -0.161 31.539 31.700 -0.000 0.000 1.310 69 G N -1.102 107.686 108.800 -0.019 0.000 2.447 69 G HA2 0.298 4.258 3.960 -0.000 0.000 0.220 69 G HA3 0.298 4.258 3.960 -0.000 0.000 0.220 69 G C -0.318 174.588 174.900 0.011 0.000 1.261 69 G CA -0.363 44.730 45.100 -0.012 0.000 1.000 69 G HN 0.587 nan 8.290 nan 0.000 0.515 70 G N -2.782 106.031 108.800 0.021 0.000 2.398 70 G HA2 0.541 4.501 3.960 -0.000 0.000 0.251 70 G HA3 0.541 4.501 3.960 -0.000 0.000 0.251 70 G C -0.326 174.585 174.900 0.018 0.000 1.277 70 G CA 0.617 45.730 45.100 0.022 0.000 0.927 70 G HN 1.934 nan 8.290 nan 0.000 0.477 71 V N 1.890 121.811 119.914 0.012 0.000 2.644 71 V HA 0.088 4.208 4.120 -0.000 0.000 0.305 71 V C 1.940 178.031 176.094 -0.005 0.000 1.053 71 V CA 0.794 63.096 62.300 0.003 0.000 1.186 71 V CB 0.486 32.312 31.823 0.004 0.000 0.895 71 V HN 0.589 nan 8.190 nan 0.000 0.490 72 I N 3.752 124.308 120.570 -0.024 0.000 2.133 72 I HA -0.176 3.994 4.170 -0.000 0.000 0.238 72 I C 2.588 178.681 176.117 -0.040 0.000 1.074 72 I CA 1.824 63.090 61.300 -0.056 0.000 1.342 72 I CB -0.615 37.336 38.000 -0.082 0.000 1.053 72 I HN 0.905 nan 8.210 nan 0.000 0.404 73 T N -2.265 112.275 114.554 -0.023 0.000 2.977 73 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 73 T C 1.851 176.560 174.700 0.016 0.000 1.105 73 T CA 1.379 63.476 62.100 -0.004 0.000 1.116 73 T CB -0.295 68.569 68.868 -0.006 0.000 0.878 73 T HN 0.173 nan 8.240 nan 0.000 0.509 74 S N 1.201 116.911 115.700 0.016 0.000 2.362 74 S HA 0.173 4.643 4.470 -0.000 0.000 0.221 74 S C 2.394 177.027 174.600 0.055 0.000 1.032 74 S CA 0.844 59.062 58.200 0.029 0.000 0.973 74 S CB -0.808 62.406 63.200 0.023 0.000 0.849 74 S HN 0.740 nan 8.310 nan 0.000 0.465 75 G N 1.177 110.013 108.800 0.060 0.000 2.464 75 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 75 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 75 G C 1.297 176.305 174.900 0.181 0.000 1.138 75 G CA 0.158 45.325 45.100 0.111 0.000 0.793 75 G HN 0.392 nan 8.290 nan 0.000 0.539 76 L N 1.632 122.937 121.223 0.137 0.000 2.131 76 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 76 L C 3.274 180.279 176.870 0.226 0.000 1.092 76 L CA 1.400 56.380 54.840 0.233 0.000 0.759 76 L CB -0.231 41.901 42.059 0.122 0.000 0.903 76 L HN 0.440 nan 8.230 nan 0.000 0.435 77 S N -0.152 115.622 115.700 0.122 0.000 2.387 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 77 S C 1.881 176.532 174.600 0.084 0.000 1.026 77 S CA 0.733 58.974 58.200 0.069 0.000 0.972 77 S CB -0.513 62.709 63.200 0.037 0.000 0.814 77 S HN 0.354 nan 8.310 nan 0.000 0.477 78 I N 0.595 121.240 120.570 0.125 0.000 2.163 78 I HA -0.119 4.051 4.170 -0.000 0.000 0.240 78 I C 2.595 178.813 176.117 0.169 0.000 1.081 78 I CA 1.789 63.167 61.300 0.130 0.000 1.353 78 I CB -0.640 37.440 38.000 0.134 0.000 1.054 78 I HN 0.331 nan 8.210 nan 0.000 0.407 79 Y N 2.199 122.564 120.300 0.107 0.000 2.114 79 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 79 Y C 2.066 178.019 175.900 0.089 0.000 1.165 79 Y CA 1.908 60.074 58.100 0.110 0.000 1.148 79 Y CB -0.640 37.954 38.460 0.223 0.000 0.972 79 Y HN 0.185 nan 8.280 nan 0.000 0.504 80 D N -0.661 119.622 120.400 -0.195 0.000 2.178 80 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 80 D C 2.090 178.327 176.300 -0.105 0.000 0.974 80 D CA 1.863 55.675 54.000 -0.312 0.000 0.841 80 D CB -0.324 40.372 40.800 -0.173 0.000 0.953 80 D HN 0.449 nan 8.370 nan 0.000 0.478 81 T N 0.233 114.787 114.554 0.000 0.000 2.951 81 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 81 T C 2.020 176.789 174.700 0.114 0.000 1.073 81 T CA 0.569 62.740 62.100 0.117 0.000 1.134 81 T CB -0.007 68.928 68.868 0.111 0.000 0.884 81 T HN 0.148 nan 8.240 nan 0.000 0.479 82 M N 1.201 120.828 119.600 0.046 0.000 2.175 82 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 82 M C 1.771 178.072 176.300 0.002 0.000 1.063 82 M CA 1.105 56.425 55.300 0.032 0.000 1.119 82 M CB -0.134 32.493 32.600 0.044 0.000 1.377 82 M HN 0.087 nan 8.290 nan 0.000 0.415 83 N N -0.743 117.931 118.700 -0.043 0.000 2.356 83 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 83 N C 1.337 176.869 175.510 0.037 0.000 1.075 83 N CA 0.518 53.542 53.050 -0.043 0.000 0.889 83 N CB -0.039 38.370 38.487 -0.131 0.000 0.999 83 N HN 0.212 nan 8.380 nan 0.000 0.464 84 F N 3.088 122.979 119.950 -0.098 0.000 2.084 84 F HA 0.059 4.586 4.527 -0.000 0.000 0.296 84 F C 1.163 176.936 175.800 -0.044 0.000 1.111 84 F CA 0.355 58.315 58.000 -0.067 0.000 1.224 84 F CB -0.466 38.500 39.000 -0.057 0.000 0.991 84 F HN -0.143 nan 8.300 nan 0.000 0.471 85 I N -0.770 119.708 120.570 -0.154 0.000 3.269 85 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 85 I C 1.454 177.468 176.117 -0.171 0.000 1.152 85 I CA -0.573 60.576 61.300 -0.253 0.000 1.263 85 I CB 0.493 38.424 38.000 -0.114 0.000 1.439 85 I HN 0.040 nan 8.210 nan 0.000 0.637 86 R N 0.766 121.171 120.500 -0.158 0.000 2.080 86 R HA 0.189 4.529 4.340 -0.000 0.000 0.222 86 R C -1.590 174.667 176.300 -0.072 0.000 1.107 86 R CA 0.128 56.162 56.100 -0.109 0.000 0.980 86 R CB -1.677 28.560 30.300 -0.106 0.000 0.879 86 R HN 0.529 nan 8.270 nan 0.000 0.439 87 P HA -0.050 nan 4.420 nan 0.000 0.267 87 P C -0.928 176.354 177.300 -0.030 0.000 1.201 87 P CA 0.452 63.525 63.100 -0.044 0.000 0.775 87 P CB 0.368 32.041 31.700 -0.044 0.000 0.854 88 D N 0.687 121.076 120.400 -0.019 0.000 2.350 88 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 88 D C -0.372 175.927 176.300 -0.002 0.000 1.119 88 D CA 0.114 54.107 54.000 -0.011 0.000 0.886 88 D CB 0.489 41.286 40.800 -0.004 0.000 1.195 88 D HN -0.074 nan 8.370 nan 0.000 0.437 89 V N 2.413 122.326 119.914 -0.002 0.000 2.288 89 V HA 0.138 4.258 4.120 -0.000 0.000 0.266 89 V C 0.544 176.637 176.094 -0.001 0.000 1.048 89 V CA -0.606 61.698 62.300 0.006 0.000 0.842 89 V CB 0.879 32.711 31.823 0.014 0.000 1.064 89 V HN 0.458 nan 8.190 nan 0.000 0.472 90 S N 4.391 120.096 115.700 0.009 0.000 2.528 90 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 90 S C 0.411 174.999 174.600 -0.020 0.000 1.297 90 S CA -0.323 57.889 58.200 0.020 0.000 1.052 90 S CB 0.616 63.876 63.200 0.100 0.000 0.917 90 S HN 0.915 nan 8.310 nan 0.000 0.492 91 T N 2.881 117.412 114.554 -0.037 0.000 2.794 91 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 91 T C -0.656 174.012 174.700 -0.054 0.000 0.987 91 T CA -0.783 61.277 62.100 -0.067 0.000 0.993 91 T CB 0.602 69.436 68.868 -0.058 0.000 0.939 91 T HN 0.372 nan 8.240 nan 0.000 0.449 92 I N 2.672 123.138 120.570 -0.173 0.000 2.410 92 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 92 I C 0.148 176.259 176.117 -0.010 0.000 1.009 92 I CA -0.886 60.329 61.300 -0.143 0.000 1.111 92 I CB 1.401 39.065 38.000 -0.561 0.000 1.262 92 I HN 0.877 nan 8.210 nan 0.000 0.443 93 C N 8.845 128.179 119.300 0.057 0.000 2.349 93 C HA 0.745 5.205 4.460 -0.000 0.000 0.348 93 C C 0.304 175.363 174.990 0.116 0.000 1.223 93 C CA -0.582 58.483 59.018 0.077 0.000 1.746 93 C CB -1.542 26.225 27.740 0.044 0.000 2.360 93 C HN 0.735 nan 8.230 nan 0.000 0.533 94 I N 5.061 125.718 120.570 0.146 0.000 2.530 94 I HA 0.786 4.956 4.170 -0.000 0.000 0.297 94 I C 0.800 176.977 176.117 0.100 0.000 1.011 94 I CA 0.259 61.643 61.300 0.140 0.000 1.107 94 I CB 1.628 39.731 38.000 0.173 0.000 1.285 94 I HN 0.893 nan 8.210 nan 0.000 0.436 95 G N 4.433 113.286 108.800 0.088 0.000 5.431 95 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.322 95 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.322 95 G C 0.134 175.071 174.900 0.063 0.000 1.370 95 G CA 0.924 46.067 45.100 0.071 0.000 0.963 95 G HN 1.068 nan 8.290 nan 0.000 0.797 96 Q N -0.251 119.582 119.800 0.055 0.000 2.472 96 Q HA 0.596 4.936 4.340 -0.000 0.000 0.281 96 Q C -1.866 174.149 176.000 0.025 0.000 0.997 96 Q CA -0.182 55.645 55.803 0.038 0.000 0.828 96 Q CB 1.662 30.424 28.738 0.040 0.000 1.443 96 Q HN 1.848 nan 8.270 nan 0.000 0.390 97 A N 1.464 124.283 122.820 -0.001 0.000 2.599 97 A HA 0.809 5.129 4.320 -0.000 0.000 0.281 97 A C -1.508 176.038 177.584 -0.064 0.000 1.137 97 A CA 0.197 52.224 52.037 -0.016 0.000 0.767 97 A CB 1.001 19.997 19.000 -0.006 0.000 1.266 97 A HN 0.714 nan 8.150 nan 0.000 0.420 98 A N 1.626 124.394 122.820 -0.087 0.000 2.380 98 A HA 0.919 5.239 4.320 -0.000 0.000 0.315 98 A C 0.834 178.297 177.584 -0.202 0.000 1.101 98 A CA 0.329 52.258 52.037 -0.180 0.000 0.771 98 A CB 0.623 19.500 19.000 -0.205 0.000 1.287 98 A HN 2.107 nan 8.150 nan 0.000 0.436 99 S N -0.370 115.125 115.700 -0.341 0.000 4.112 99 S HA -0.352 4.118 4.470 -0.000 0.000 0.602 99 S C 1.508 176.071 174.600 -0.062 0.000 1.939 99 S CA 2.047 60.020 58.200 -0.379 0.000 4.230 99 S CB -1.284 61.578 63.200 -0.564 0.000 0.245 99 S HN 1.781 nan 8.310 nan 0.000 0.530 100 M N 2.904 122.503 119.600 -0.002 0.000 2.267 100 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 100 M C 1.855 178.217 176.300 0.104 0.000 1.063 100 M CA 2.477 57.817 55.300 0.067 0.000 1.090 100 M CB -1.228 31.395 32.600 0.037 0.000 1.392 100 M HN 0.596 nan 8.290 nan 0.000 0.422 101 G N -0.858 107.963 108.800 0.036 0.000 2.418 101 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 101 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 101 G C 1.534 176.454 174.900 0.035 0.000 1.158 101 G CA 0.915 46.035 45.100 0.034 0.000 0.771 101 G HN 0.655 nan 8.290 nan 0.000 0.545 102 A N 0.466 123.296 122.820 0.016 0.000 1.873 102 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 102 A C 2.157 179.768 177.584 0.045 0.000 1.186 102 A CA 1.476 53.517 52.037 0.007 0.000 0.616 102 A CB -0.616 18.368 19.000 -0.026 0.000 0.823 102 A HN 0.382 nan 8.150 nan 0.000 0.442 103 F N 0.793 120.711 119.950 -0.053 0.000 2.091 103 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 103 F C 1.923 177.680 175.800 -0.072 0.000 1.103 103 F CA 1.984 59.942 58.000 -0.069 0.000 1.228 103 F CB -0.287 38.663 39.000 -0.084 0.000 0.984 103 F HN 0.152 nan 8.300 nan 0.000 0.477 104 L N -0.512 120.753 121.223 0.070 0.000 2.046 104 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 104 L C 2.441 179.266 176.870 -0.075 0.000 1.077 104 L CA 1.001 55.838 54.840 -0.005 0.000 0.747 104 L CB -0.834 41.290 42.059 0.107 0.000 0.896 104 L HN 0.289 nan 8.230 nan 0.000 0.432 105 L N 0.018 121.212 121.223 -0.050 0.000 2.127 105 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 105 L C 2.662 179.471 176.870 -0.102 0.000 1.089 105 L CA 2.211 57.016 54.840 -0.057 0.000 0.757 105 L CB -0.518 41.521 42.059 -0.034 0.000 0.899 105 L HN 0.357 nan 8.230 nan 0.000 0.434 106 S N -3.034 112.575 115.700 -0.152 0.000 2.489 106 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 106 S C 1.719 176.194 174.600 -0.207 0.000 0.995 106 S CA 0.612 58.710 58.200 -0.170 0.000 0.934 106 S CB -1.311 61.789 63.200 -0.167 0.000 0.771 106 S HN 0.498 nan 8.310 nan 0.000 0.522 107 C N 2.713 121.861 119.300 -0.253 0.000 2.573 107 C HA 0.450 4.910 4.460 -0.000 0.000 0.273 107 C C 1.715 176.677 174.990 -0.046 0.000 1.346 107 C CA -0.959 57.969 59.018 -0.150 0.000 1.702 107 C CB -2.002 25.682 27.740 -0.093 0.000 1.751 107 C HN 0.696 nan 8.230 nan 0.000 0.583 108 G N 0.436 109.188 108.800 -0.080 0.000 2.636 108 G HA2 0.437 4.397 3.960 -0.000 0.000 0.246 108 G HA3 0.437 4.397 3.960 -0.000 0.000 0.246 108 G C 0.190 175.046 174.900 -0.074 0.000 1.216 108 G CA 0.049 45.108 45.100 -0.069 0.000 0.854 108 G HN 0.630 nan 8.290 nan 0.000 0.572 109 A N 0.983 123.765 122.820 -0.064 0.000 2.537 109 A HA 0.230 4.550 4.320 -0.000 0.000 0.260 109 A C 0.872 178.396 177.584 -0.099 0.000 1.082 109 A CA 0.157 52.157 52.037 -0.060 0.000 0.765 109 A CB -0.152 18.825 19.000 -0.039 0.000 1.019 109 A HN 0.628 nan 8.150 nan 0.000 0.507 110 K N 1.780 122.131 120.400 -0.082 0.000 2.504 110 K HA 0.178 4.497 4.320 -0.000 0.000 0.278 110 K C 1.371 177.903 176.600 -0.113 0.000 1.025 110 K CA 1.154 57.384 56.287 -0.096 0.000 1.093 110 K CB 0.003 32.465 32.500 -0.063 0.000 0.873 110 K HN 1.410 nan 8.250 nan 0.000 0.483 111 G N 3.165 111.865 108.800 -0.166 0.000 2.299 111 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.237 111 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.237 111 G C 0.470 175.173 174.900 -0.328 0.000 1.027 111 G CA 0.153 45.148 45.100 -0.175 0.000 0.619 111 G HN 0.595 nan 8.290 nan 0.000 0.513 112 K N 0.442 120.624 120.400 -0.363 0.000 2.593 112 K HA 0.284 4.604 4.320 -0.000 0.000 0.208 112 K C 0.472 176.591 176.600 -0.803 0.000 1.051 112 K CA -0.370 55.603 56.287 -0.523 0.000 1.111 112 K CB 0.611 33.108 32.500 -0.005 0.000 0.849 112 K HN 0.224 nan 8.250 nan 0.000 0.479 113 R N 1.088 121.101 120.500 -0.812 0.000 2.230 113 R HA 0.280 4.620 4.340 -0.000 0.000 0.337 113 R C -0.724 175.200 176.300 -0.627 0.000 1.063 113 R CA -0.219 55.578 56.100 -0.506 0.000 0.935 113 R CB 0.236 30.364 30.300 -0.287 0.000 1.121 113 R HN -0.042 nan 8.270 nan 0.000 0.486 114 F N -0.128 119.784 119.950 -0.063 0.000 2.535 114 F HA 0.598 5.125 4.527 -0.000 0.000 0.367 114 F C 0.750 176.525 175.800 -0.042 0.000 1.096 114 F CA -0.936 57.034 58.000 -0.049 0.000 1.088 114 F CB 1.560 40.529 39.000 -0.052 0.000 1.387 114 F HN 0.224 nan 8.300 nan 0.000 0.494 115 S N 0.162 115.990 115.700 0.213 0.000 2.542 115 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 115 S C -1.378 173.283 174.600 0.100 0.000 1.148 115 S CA -0.778 57.491 58.200 0.114 0.000 0.886 115 S CB 0.602 63.837 63.200 0.059 0.000 1.109 115 S HN 0.582 nan 8.310 nan 0.000 0.458 116 L N 5.211 126.490 121.223 0.093 0.000 2.453 116 L HA 0.350 4.690 4.340 -0.000 0.000 0.261 116 L C -0.894 175.996 176.870 0.033 0.000 1.179 116 L CA -1.909 52.979 54.840 0.079 0.000 0.813 116 L CB 0.617 42.740 42.059 0.107 0.000 1.110 116 L HN 0.614 nan 8.230 nan 0.000 0.466 117 P HA -0.225 nan 4.420 nan 0.000 0.217 117 P C 0.545 177.640 177.300 -0.342 0.000 1.158 117 P CA 1.876 64.867 63.100 -0.181 0.000 0.887 117 P CB -0.034 31.542 31.700 -0.206 0.000 0.792 118 H N -1.402 117.683 119.070 0.025 0.000 2.524 118 H HA 0.325 4.881 4.556 -0.000 0.000 0.299 118 H C 0.544 175.886 175.328 0.022 0.000 1.074 118 H CA -0.294 55.766 56.048 0.020 0.000 1.115 118 H CB -0.338 29.434 29.762 0.016 0.000 1.522 118 H HN 0.063 nan 8.280 nan 0.000 0.543 119 S N 1.325 117.072 115.700 0.079 0.000 2.632 119 S HA 0.326 4.796 4.470 -0.000 0.000 0.267 119 S C 0.496 175.120 174.600 0.039 0.000 1.276 119 S CA -0.881 57.359 58.200 0.066 0.000 0.998 119 S CB 0.853 64.088 63.200 0.058 0.000 0.953 119 S HN 0.613 nan 8.310 nan 0.000 0.547 120 R N 0.573 121.096 120.500 0.039 0.000 2.409 120 R HA 0.597 4.937 4.340 -0.000 0.000 0.313 120 R C -1.627 174.668 176.300 -0.008 0.000 0.953 120 R CA -0.561 55.556 56.100 0.027 0.000 0.849 120 R CB 0.173 30.520 30.300 0.077 0.000 1.171 120 R HN 0.336 nan 8.270 nan 0.000 0.458 121 I N 4.001 124.539 120.570 -0.053 0.000 2.396 121 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 121 I C 0.110 176.119 176.117 -0.180 0.000 0.999 121 I CA -0.323 60.919 61.300 -0.096 0.000 1.310 121 I CB 1.637 39.581 38.000 -0.092 0.000 1.404 121 I HN 0.647 nan 8.210 nan 0.000 0.496 122 M N 8.050 127.511 119.600 -0.231 0.000 2.378 122 M HA 0.588 5.068 4.480 -0.000 0.000 0.289 122 M C -1.653 174.481 176.300 -0.277 0.000 1.136 122 M CA -0.610 54.460 55.300 -0.382 0.000 0.917 122 M CB 2.152 34.327 32.600 -0.708 0.000 1.669 122 M HN 0.575 nan 8.290 nan 0.000 0.461 123 I N 1.651 122.110 120.570 -0.185 0.000 2.689 123 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 123 I C -1.000 175.151 176.117 0.057 0.000 1.059 123 I CA -0.589 60.680 61.300 -0.051 0.000 1.055 123 I CB 2.507 40.534 38.000 0.044 0.000 1.243 123 I HN 0.964 nan 8.210 nan 0.000 0.425 124 H N 2.179 121.235 119.070 -0.023 0.000 2.950 124 H HA 0.480 5.036 4.556 -0.000 0.000 0.272 124 H C -1.673 173.640 175.328 -0.025 0.000 1.495 124 H CA -1.142 54.893 56.048 -0.023 0.000 1.183 124 H CB 1.274 31.013 29.762 -0.038 0.000 1.867 124 H HN 0.782 nan 8.280 nan 0.000 0.597 125 Q N 0.213 119.909 119.800 -0.173 0.000 2.180 125 Q HA 0.555 4.895 4.340 -0.000 0.000 0.241 125 Q C -2.796 172.870 176.000 -0.557 0.000 0.970 125 Q CA -2.115 53.537 55.803 -0.251 0.000 0.919 125 Q CB 1.578 30.220 28.738 -0.159 0.000 1.222 125 Q HN 0.321 nan 8.270 nan 0.000 0.482 126 P HA 0.083 nan 4.420 nan 0.000 0.269 126 P C -1.066 176.084 177.300 -0.250 0.000 1.209 126 P CA 0.115 63.051 63.100 -0.273 0.000 0.776 126 P CB 0.468 32.073 31.700 -0.159 0.000 0.876 127 L N 1.791 122.903 121.223 -0.185 0.000 2.330 127 L HA 0.865 5.205 4.340 -0.000 0.000 0.271 127 L C 0.915 177.748 176.870 -0.061 0.000 1.013 127 L CA -0.079 54.697 54.840 -0.107 0.000 0.816 127 L CB 1.992 44.020 42.059 -0.052 0.000 1.287 127 L HN 0.607 nan 8.230 nan 0.000 0.435 128 G N 0.302 109.076 108.800 -0.044 0.000 2.435 128 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 128 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 128 G C -1.414 173.472 174.900 -0.023 0.000 1.240 128 G CA 0.063 45.144 45.100 -0.031 0.000 0.872 128 G HN 0.907 nan 8.290 nan 0.000 0.480 129 G N -1.695 107.093 108.800 -0.021 0.000 2.632 129 G HA2 0.848 4.808 3.960 -0.000 0.000 0.292 129 G HA3 0.848 4.808 3.960 -0.000 0.000 0.292 129 G C -1.203 173.688 174.900 -0.015 0.000 1.465 129 G CA 0.556 45.647 45.100 -0.016 0.000 0.824 129 G HN 1.961 nan 8.290 nan 0.000 0.509 130 A N 0.246 123.058 122.820 -0.013 0.000 2.515 130 A HA 0.929 5.249 4.320 -0.000 0.000 0.298 130 A C -0.782 176.796 177.584 -0.009 0.000 1.059 130 A CA -0.534 51.495 52.037 -0.012 0.000 0.698 130 A CB 2.310 21.302 19.000 -0.014 0.000 1.289 130 A HN 0.924 nan 8.150 nan 0.000 0.404 131 Q N 0.556 120.351 119.800 -0.008 0.000 2.340 131 Q HA 0.587 4.927 4.340 -0.000 0.000 0.276 131 Q C -0.120 175.876 176.000 -0.006 0.000 1.048 131 Q CA 0.214 56.013 55.803 -0.007 0.000 0.832 131 Q CB 2.229 30.964 28.738 -0.005 0.000 1.373 131 Q HN 2.428 nan 8.270 nan 0.000 0.409 132 G N 1.690 110.487 108.800 -0.005 0.000 2.255 132 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 132 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 132 G C -1.240 173.657 174.900 -0.005 0.000 1.307 132 G CA -0.787 44.310 45.100 -0.005 0.000 1.162 132 G HN 0.568 nan 8.290 nan 0.000 0.494 133 Q N 0.087 119.884 119.800 -0.005 0.000 2.417 133 Q HA 0.493 4.833 4.340 -0.000 0.000 0.241 133 Q C 1.758 177.755 176.000 -0.006 0.000 1.008 133 Q CA 0.146 55.947 55.803 -0.005 0.000 0.901 133 Q CB 1.271 30.006 28.738 -0.005 0.000 1.259 133 Q HN 1.119 nan 8.270 nan 0.000 0.489 134 A N 1.580 124.396 122.820 -0.006 0.000 1.978 134 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 134 A C 2.147 179.727 177.584 -0.007 0.000 1.170 134 A CA 1.997 54.030 52.037 -0.006 0.000 0.636 134 A CB -0.404 18.592 19.000 -0.006 0.000 0.810 134 A HN 0.708 nan 8.150 nan 0.000 0.448 135 S N -0.032 115.665 115.700 -0.006 0.000 2.368 135 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 135 S C 1.539 176.135 174.600 -0.007 0.000 1.030 135 S CA 1.461 59.657 58.200 -0.006 0.000 0.999 135 S CB -0.355 62.842 63.200 -0.006 0.000 0.844 135 S HN 0.645 nan 8.310 nan 0.000 0.459 136 D N 0.930 121.326 120.400 -0.007 0.000 2.234 136 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 136 D C 1.789 178.083 176.300 -0.009 0.000 0.962 136 D CA 0.580 54.575 54.000 -0.008 0.000 0.855 136 D CB -0.160 40.635 40.800 -0.007 0.000 0.951 136 D HN 0.380 nan 8.370 nan 0.000 0.500 137 I N 1.046 121.610 120.570 -0.009 0.000 2.353 137 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 137 I C 2.514 178.624 176.117 -0.012 0.000 1.119 137 I CA 0.842 62.135 61.300 -0.011 0.000 1.417 137 I CB -0.126 37.868 38.000 -0.010 0.000 1.078 137 I HN -0.026 nan 8.210 nan 0.000 0.421 138 E N 1.814 122.008 120.200 -0.011 0.000 2.047 138 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 138 E C 2.356 178.948 176.600 -0.012 0.000 0.987 138 E CA 1.252 57.646 56.400 -0.011 0.000 0.799 138 E CB 0.003 29.697 29.700 -0.010 0.000 0.752 138 E HN 0.421 nan 8.360 nan 0.000 0.449 139 I N 0.867 121.430 120.570 -0.011 0.000 2.163 139 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 139 I C 2.442 178.550 176.117 -0.014 0.000 1.085 139 I CA 1.133 62.426 61.300 -0.012 0.000 1.347 139 I CB -0.209 37.785 38.000 -0.010 0.000 1.044 139 I HN 0.236 nan 8.210 nan 0.000 0.408 140 I N -0.341 120.220 120.570 -0.015 0.000 2.315 140 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 140 I C 2.764 178.869 176.117 -0.021 0.000 1.117 140 I CA 1.238 62.527 61.300 -0.018 0.000 1.404 140 I CB -0.254 37.736 38.000 -0.017 0.000 1.071 140 I HN 0.211 nan 8.210 nan 0.000 0.419 141 S N 1.124 116.812 115.700 -0.020 0.000 2.356 141 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 141 S C 1.890 176.475 174.600 -0.024 0.000 1.032 141 S CA 1.704 59.890 58.200 -0.023 0.000 1.005 141 S CB -0.286 62.902 63.200 -0.020 0.000 0.867 141 S HN 0.415 nan 8.310 nan 0.000 0.449 142 N N 1.112 119.799 118.700 -0.020 0.000 2.166 142 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 142 N C 1.755 177.251 175.510 -0.022 0.000 1.019 142 N CA 1.366 54.404 53.050 -0.020 0.000 0.856 142 N CB -0.585 37.893 38.487 -0.015 0.000 0.993 142 N HN 0.550 nan 8.380 nan 0.000 0.426 143 E N 1.481 121.668 120.200 -0.023 0.000 2.072 143 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 143 E C 1.920 178.500 176.600 -0.033 0.000 0.985 143 E CA 0.513 56.898 56.400 -0.025 0.000 0.801 143 E CB -0.355 29.331 29.700 -0.023 0.000 0.750 143 E HN 0.408 nan 8.360 nan 0.000 0.452 144 I N -0.293 120.255 120.570 -0.037 0.000 2.394 144 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 144 I C 1.871 177.956 176.117 -0.052 0.000 1.136 144 I CA 0.863 62.133 61.300 -0.048 0.000 1.425 144 I CB 0.043 38.013 38.000 -0.049 0.000 1.079 144 I HN 0.169 nan 8.210 nan 0.000 0.425 145 L N 0.317 121.515 121.223 -0.042 0.000 2.093 145 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 145 L C 2.738 179.586 176.870 -0.037 0.000 1.085 145 L CA 1.088 55.904 54.840 -0.040 0.000 0.755 145 L CB -0.496 41.545 42.059 -0.031 0.000 0.904 145 L HN 0.171 nan 8.230 nan 0.000 0.435 146 R N 0.051 120.531 120.500 -0.033 0.000 2.073 146 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 146 R C 2.248 178.525 176.300 -0.038 0.000 1.134 146 R CA 1.376 57.459 56.100 -0.028 0.000 0.952 146 R CB -0.475 29.811 30.300 -0.022 0.000 0.850 146 R HN 0.215 nan 8.270 nan 0.000 0.433 147 L N 0.547 121.740 121.223 -0.052 0.000 2.127 147 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 147 L C 2.488 179.301 176.870 -0.096 0.000 1.089 147 L CA 1.482 56.276 54.840 -0.076 0.000 0.757 147 L CB -0.419 41.588 42.059 -0.086 0.000 0.899 147 L HN 0.245 nan 8.230 nan 0.000 0.434 148 K N 0.162 120.513 120.400 -0.081 0.000 2.001 148 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 148 K C 2.089 178.656 176.600 -0.056 0.000 1.048 148 K CA 1.434 57.673 56.287 -0.080 0.000 0.932 148 K CB -0.389 32.069 32.500 -0.069 0.000 0.715 148 K HN 0.277 nan 8.250 nan 0.000 0.437 149 G N 1.692 110.469 108.800 -0.039 0.000 2.491 149 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 149 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 149 G C 1.397 176.291 174.900 -0.011 0.000 1.180 149 G CA 1.143 46.231 45.100 -0.020 0.000 0.774 149 G HN 0.188 nan 8.290 nan 0.000 0.562 150 L N 0.367 121.579 121.223 -0.019 0.000 1.963 150 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 150 L C 3.156 180.031 176.870 0.009 0.000 1.076 150 L CA 2.057 56.896 54.840 -0.002 0.000 0.772 150 L CB -0.616 41.432 42.059 -0.017 0.000 0.892 150 L HN 0.253 nan 8.230 nan 0.000 0.435 151 M N -1.338 118.222 119.600 -0.066 0.000 2.213 151 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 151 M C 1.931 178.284 176.300 0.089 0.000 1.062 151 M CA 1.160 56.421 55.300 -0.066 0.000 1.105 151 M CB -0.568 31.802 32.600 -0.382 0.000 1.385 151 M HN 0.330 nan 8.290 nan 0.000 0.417 152 N N 0.689 119.412 118.700 0.039 0.000 2.039 152 N HA -0.116 4.624 4.740 -0.000 0.000 0.193 152 N C 1.935 177.488 175.510 0.072 0.000 1.044 152 N CA 2.103 55.189 53.050 0.060 0.000 0.847 152 N CB -0.606 37.897 38.487 0.027 0.000 1.030 152 N HN 0.404 nan 8.380 nan 0.000 0.422 153 S N 0.769 116.501 115.700 0.054 0.000 2.399 153 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 153 S C 2.102 176.741 174.600 0.064 0.000 1.022 153 S CA 0.619 58.848 58.200 0.048 0.000 0.983 153 S CB -0.561 62.662 63.200 0.037 0.000 0.803 153 S HN 0.255 nan 8.310 nan 0.000 0.480 154 I N 0.298 120.930 120.570 0.104 0.000 2.546 154 I HA -0.046 4.124 4.170 -0.000 0.000 0.255 154 I C 2.174 178.319 176.117 0.047 0.000 1.163 154 I CA 0.541 61.901 61.300 0.101 0.000 1.457 154 I CB -0.177 37.938 38.000 0.191 0.000 1.092 154 I HN 0.275 nan 8.210 nan 0.000 0.434 155 L N 0.652 121.943 121.223 0.112 0.000 2.109 155 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 155 L C 2.617 179.517 176.870 0.049 0.000 1.086 155 L CA 1.857 56.747 54.840 0.084 0.000 0.760 155 L CB -1.209 40.951 42.059 0.169 0.000 0.910 155 L HN 0.157 nan 8.230 nan 0.000 0.437 156 A N -1.057 121.790 122.820 0.044 0.000 1.858 156 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 156 A C 2.267 179.845 177.584 -0.010 0.000 1.190 156 A CA 1.802 53.845 52.037 0.009 0.000 0.617 156 A CB -0.695 18.311 19.000 0.009 0.000 0.827 156 A HN 0.530 nan 8.150 nan 0.000 0.443 157 Q N -0.457 119.343 119.800 0.000 0.000 2.181 157 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 157 Q C 1.329 177.315 176.000 -0.023 0.000 0.980 157 Q CA 1.912 57.711 55.803 -0.007 0.000 0.862 157 Q CB -0.129 28.616 28.738 0.011 0.000 0.905 157 Q HN 0.670 nan 8.270 nan 0.000 0.429 158 N N -0.495 118.184 118.700 -0.036 0.000 2.395 158 N HA -0.060 4.680 4.740 -0.000 0.000 0.175 158 N C 1.683 177.163 175.510 -0.050 0.000 1.029 158 N CA 1.278 54.294 53.050 -0.057 0.000 0.897 158 N CB 0.096 38.520 38.487 -0.106 0.000 0.991 158 N HN 0.339 nan 8.380 nan 0.000 0.441 159 S N -1.282 114.395 115.700 -0.038 0.000 2.456 159 S HA 0.287 4.757 4.470 -0.000 0.000 0.224 159 S C 1.523 176.070 174.600 -0.088 0.000 1.035 159 S CA 0.715 58.888 58.200 -0.045 0.000 0.940 159 S CB 0.306 63.496 63.200 -0.016 0.000 0.799 159 S HN 0.347 nan 8.310 nan 0.000 0.508 160 G N 0.549 109.299 108.800 -0.083 0.000 2.163 160 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.213 160 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.213 160 G C -0.154 174.678 174.900 -0.115 0.000 0.991 160 G CA -0.189 44.859 45.100 -0.086 0.000 0.653 160 G HN 0.469 nan 8.290 nan 0.000 0.518 161 Q N 0.889 120.602 119.800 -0.145 0.000 2.260 161 Q HA 0.593 4.933 4.340 -0.000 0.000 0.238 161 Q C 0.783 176.733 176.000 -0.083 0.000 0.948 161 Q CA 0.326 56.029 55.803 -0.166 0.000 0.895 161 Q CB 1.517 30.103 28.738 -0.254 0.000 1.218 161 Q HN 0.727 nan 8.270 nan 0.000 0.470 162 S N 0.112 115.770 115.700 -0.070 0.000 2.601 162 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 162 S C 1.002 175.589 174.600 -0.021 0.000 1.305 162 S CA -0.706 57.471 58.200 -0.038 0.000 1.022 162 S CB 0.750 63.929 63.200 -0.035 0.000 0.940 162 S HN 0.596 nan 8.310 nan 0.000 0.525 163 L N 1.127 122.344 121.223 -0.010 0.000 2.263 163 L HA -0.094 4.246 4.340 -0.000 0.000 0.216 163 L C 2.060 178.928 176.870 -0.003 0.000 1.111 163 L CA 1.816 56.656 54.840 0.000 0.000 0.773 163 L CB -0.846 41.213 42.059 0.001 0.000 0.906 163 L HN 0.899 nan 8.230 nan 0.000 0.439 164 E N -1.632 118.562 120.200 -0.010 0.000 2.102 164 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 164 E C 2.031 178.622 176.600 -0.015 0.000 0.971 164 E CA 0.657 57.049 56.400 -0.013 0.000 0.821 164 E CB -0.025 29.666 29.700 -0.015 0.000 0.777 164 E HN 0.418 nan 8.360 nan 0.000 0.460 165 Q N 0.988 120.777 119.800 -0.018 0.000 2.050 165 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 165 Q C 2.033 178.044 176.000 0.018 0.000 0.980 165 Q CA 1.301 57.096 55.803 -0.014 0.000 0.840 165 Q CB -0.109 28.605 28.738 -0.039 0.000 0.898 165 Q HN 0.183 nan 8.270 nan 0.000 0.424 166 I N 0.263 120.856 120.570 0.038 0.000 2.142 166 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 166 I C 2.150 178.289 176.117 0.038 0.000 1.078 166 I CA 1.541 62.897 61.300 0.093 0.000 1.343 166 I CB -1.686 36.369 38.000 0.092 0.000 1.046 166 I HN 0.306 nan 8.210 nan 0.000 0.405 167 A N 0.739 123.567 122.820 0.012 0.000 1.883 167 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 167 A C 2.348 179.914 177.584 -0.030 0.000 1.186 167 A CA 1.765 53.798 52.037 -0.007 0.000 0.624 167 A CB -0.554 18.440 19.000 -0.010 0.000 0.822 167 A HN 0.387 nan 8.150 nan 0.000 0.444 168 K N -0.557 119.819 120.400 -0.039 0.000 2.097 168 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 168 K C 0.987 177.516 176.600 -0.119 0.000 1.050 168 K CA 1.307 57.556 56.287 -0.063 0.000 0.938 168 K CB -0.184 32.283 32.500 -0.055 0.000 0.718 168 K HN 0.416 nan 8.250 nan 0.000 0.442 169 D N 0.081 120.387 120.400 -0.158 0.000 2.347 169 D HA -0.061 4.579 4.640 -0.000 0.000 0.215 169 D C 1.301 177.424 176.300 -0.294 0.000 0.976 169 D CA 1.059 54.833 54.000 -0.377 0.000 0.884 169 D CB 0.306 40.825 40.800 -0.468 0.000 0.915 169 D HN 0.313 nan 8.370 nan 0.000 0.526 170 T N -2.891 111.603 114.554 -0.099 0.000 3.174 170 T HA 0.077 4.427 4.350 -0.000 0.000 0.269 170 T C 1.068 175.762 174.700 -0.009 0.000 1.017 170 T CA -0.374 61.719 62.100 -0.011 0.000 0.899 170 T CB 0.544 69.438 68.868 0.043 0.000 1.077 170 T HN -0.242 nan 8.240 nan 0.000 0.552 171 D N 1.624 122.002 120.400 -0.037 0.000 2.178 171 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 171 D C 0.925 177.222 176.300 -0.006 0.000 0.980 171 D CA 0.943 54.926 54.000 -0.028 0.000 0.842 171 D CB 0.343 41.123 40.800 -0.034 0.000 0.948 171 D HN 0.418 nan 8.370 nan 0.000 0.472 172 R N -0.060 120.452 120.500 0.020 0.000 2.836 172 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 172 R C -1.035 175.337 176.300 0.121 0.000 1.010 172 R CA -0.883 55.257 56.100 0.067 0.000 0.930 172 R CB 1.258 31.599 30.300 0.068 0.000 1.218 172 R HN 0.050 nan 8.270 nan 0.000 0.473 173 D N 1.512 122.009 120.400 0.162 0.000 2.533 173 D HA -0.064 4.576 4.640 -0.000 0.000 0.236 173 D C -0.785 175.649 176.300 0.223 0.000 1.137 173 D CA 1.176 55.260 54.000 0.140 0.000 0.867 173 D CB 0.463 41.342 40.800 0.131 0.000 1.170 173 D HN 0.118 nan 8.370 nan 0.000 0.474 174 F N 4.149 124.036 119.950 -0.105 0.000 2.359 174 F HA 0.222 4.749 4.527 -0.000 0.000 0.369 174 F C -1.171 174.533 175.800 -0.161 0.000 1.084 174 F CA -1.032 56.925 58.000 -0.072 0.000 1.096 174 F CB 0.099 39.030 39.000 -0.116 0.000 1.335 174 F HN 0.142 nan 8.300 nan 0.000 0.457 175 Y N 6.177 126.347 120.300 -0.216 0.000 2.310 175 Y HA 0.613 5.163 4.550 0.000 0.000 0.326 175 Y C 0.443 176.071 175.900 -0.454 0.000 1.151 175 Y CA -0.574 57.367 58.100 -0.266 0.000 1.195 175 Y CB 1.204 39.582 38.460 -0.136 0.000 1.210 175 Y HN 0.561 nan 8.280 nan 0.000 0.483 176 M N 0.202 119.656 119.600 -0.243 0.000 2.578 176 M HA 0.675 5.154 4.480 -0.000 0.000 0.276 176 M C -0.894 175.327 176.300 -0.132 0.000 1.245 176 M CA -1.017 54.120 55.300 -0.272 0.000 0.871 176 M CB 2.125 34.455 32.600 -0.451 0.000 1.722 176 M HN 0.493 nan 8.290 nan 0.000 0.473 177 S N 1.086 116.727 115.700 -0.099 0.000 2.686 177 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 177 S C 1.124 175.689 174.600 -0.058 0.000 1.194 177 S CA -0.167 57.998 58.200 -0.059 0.000 0.990 177 S CB 1.162 64.333 63.200 -0.049 0.000 1.029 177 S HN 0.966 nan 8.310 nan 0.000 0.560 178 A N 1.082 123.874 122.820 -0.048 0.000 1.865 178 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 178 A C 2.200 179.767 177.584 -0.028 0.000 1.191 178 A CA 1.853 53.869 52.037 -0.035 0.000 0.623 178 A CB -1.160 17.816 19.000 -0.039 0.000 0.826 178 A HN 0.881 nan 8.150 nan 0.000 0.444 179 K N -0.467 119.912 120.400 -0.035 0.000 2.020 179 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 179 K C 2.018 178.615 176.600 -0.005 0.000 1.050 179 K CA 1.977 58.254 56.287 -0.018 0.000 0.929 179 K CB -0.250 32.237 32.500 -0.023 0.000 0.714 179 K HN 0.680 nan 8.250 nan 0.000 0.443 180 E N 0.053 120.242 120.200 -0.019 0.000 2.153 180 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 180 E C 1.942 178.550 176.600 0.013 0.000 0.988 180 E CA 0.933 57.328 56.400 -0.009 0.000 0.811 180 E CB -0.102 29.560 29.700 -0.064 0.000 0.746 180 E HN 0.335 nan 8.360 nan 0.000 0.466 181 A N 1.747 124.555 122.820 -0.020 0.000 1.972 181 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 181 A C 2.082 179.701 177.584 0.059 0.000 1.169 181 A CA 1.576 53.614 52.037 0.001 0.000 0.635 181 A CB -0.323 18.658 19.000 -0.032 0.000 0.810 181 A HN 0.092 nan 8.150 nan 0.000 0.446 182 K N -0.121 120.301 120.400 0.036 0.000 2.076 182 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 182 K C 1.726 178.357 176.600 0.051 0.000 1.051 182 K CA 1.296 57.602 56.287 0.031 0.000 0.949 182 K CB -0.158 32.350 32.500 0.014 0.000 0.726 182 K HN 0.561 nan 8.250 nan 0.000 0.443 183 E N -0.664 119.576 120.200 0.066 0.000 2.265 183 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 183 E C 1.492 178.160 176.600 0.113 0.000 0.996 183 E CA 0.908 57.352 56.400 0.072 0.000 0.832 183 E CB -0.042 29.702 29.700 0.073 0.000 0.756 183 E HN 0.370 nan 8.360 nan 0.000 0.491 184 Y N 0.135 120.444 120.300 0.016 0.000 2.420 184 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 184 Y C 1.427 177.337 175.900 0.017 0.000 1.119 184 Y CA 1.252 59.375 58.100 0.039 0.000 1.229 184 Y CB 0.746 39.246 38.460 0.067 0.000 1.026 184 Y HN 0.071 nan 8.280 nan 0.000 0.554 185 G N -0.135 108.734 108.800 0.114 0.000 2.141 185 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.195 185 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.195 185 G C 0.640 175.568 174.900 0.047 0.000 1.012 185 G CA 0.351 45.468 45.100 0.028 0.000 0.696 185 G HN 0.395 nan 8.290 nan 0.000 0.508 186 L N -0.388 120.890 121.223 0.092 0.000 2.202 186 L HA 0.393 4.733 4.340 -0.000 0.000 0.205 186 L C 1.687 178.540 176.870 -0.028 0.000 1.083 186 L CA 1.047 55.914 54.840 0.045 0.000 0.790 186 L CB -0.130 41.969 42.059 0.067 0.000 0.942 186 L HN 0.570 nan 8.230 nan 0.000 0.452 187 I N -4.959 115.592 120.570 -0.032 0.000 2.740 187 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 187 I C 0.051 176.107 176.117 -0.102 0.000 1.044 187 I CA -0.803 60.447 61.300 -0.085 0.000 1.064 187 I CB 1.772 39.738 38.000 -0.055 0.000 1.249 187 I HN -0.146 nan 8.210 nan 0.000 0.433 188 D N 2.047 122.330 120.400 -0.195 0.000 2.149 188 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 188 D C 0.352 176.596 176.300 -0.094 0.000 0.967 188 D CA 1.492 55.385 54.000 -0.179 0.000 0.848 188 D CB 0.415 41.034 40.800 -0.301 0.000 0.998 188 D HN 0.539 nan 8.370 nan 0.000 0.474 189 K N 0.129 120.489 120.400 -0.066 0.000 2.512 189 K HA 0.388 4.708 4.320 -0.000 0.000 0.263 189 K C -1.637 175.064 176.600 0.168 0.000 0.966 189 K CA -0.565 55.781 56.287 0.098 0.000 0.851 189 K CB 2.855 35.491 32.500 0.227 0.000 1.395 189 K HN -0.322 nan 8.250 nan 0.000 0.440 190 V N 4.654 124.639 119.914 0.120 0.000 2.288 190 V HA 0.233 4.353 4.120 -0.000 0.000 0.266 190 V C 0.041 176.188 176.094 0.088 0.000 1.048 190 V CA -0.699 61.656 62.300 0.092 0.000 0.842 190 V CB 0.640 32.480 31.823 0.029 0.000 1.064 190 V HN 0.650 nan 8.190 nan 0.000 0.472 191 L N 6.873 128.160 121.223 0.108 0.000 2.704 191 L HA 0.141 4.481 4.340 -0.000 0.000 0.279 191 L C 0.647 177.528 176.870 0.019 0.000 1.147 191 L CA 0.587 55.442 54.840 0.026 0.000 0.994 191 L CB -0.474 41.552 42.059 -0.054 0.000 1.332 191 L HN 0.815 nan 8.230 nan 0.000 0.471 192 Q N 0.000 119.808 119.800 0.014 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 192 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481