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_B 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 0.000 176.265 176.300 -0.059 0.000 2.045 20 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 20 D CB 0.000 40.822 40.800 0.036 0.000 0.688 21 I N 0.029 120.506 120.570 -0.155 0.000 2.286 21 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 21 I C 1.556 177.546 176.117 -0.212 0.000 1.104 21 I CA 1.099 62.258 61.300 -0.235 0.000 1.397 21 I CB -0.615 37.157 38.000 -0.381 0.000 1.072 21 I HN 0.386 nan 8.210 nan 0.000 0.417 22 Y N 1.065 121.355 120.300 -0.018 0.000 2.274 22 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 22 Y C 2.843 178.736 175.900 -0.011 0.000 1.145 22 Y CA 1.310 59.401 58.100 -0.014 0.000 1.203 22 Y CB -0.979 37.475 38.460 -0.010 0.000 0.984 22 Y HN 0.129 nan 8.280 nan 0.000 0.533 23 S N -0.768 114.997 115.700 0.108 0.000 2.522 23 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 23 S C 2.004 176.625 174.600 0.036 0.000 0.986 23 S CA 0.321 58.552 58.200 0.050 0.000 0.929 23 S CB -0.021 63.188 63.200 0.015 0.000 0.769 23 S HN 0.252 nan 8.310 nan 0.000 0.529 24 R N 0.928 121.441 120.500 0.021 0.000 2.223 24 R HA 0.297 4.637 4.340 -0.000 0.000 0.198 24 R C 1.669 177.985 176.300 0.027 0.000 0.984 24 R CA 0.391 56.499 56.100 0.014 0.000 1.018 24 R CB -0.426 29.865 30.300 -0.015 0.000 0.945 24 R HN 0.396 nan 8.270 nan 0.000 0.479 25 L N 0.137 121.381 121.223 0.036 0.000 2.270 25 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 25 L C 1.940 178.864 176.870 0.089 0.000 1.104 25 L CA 0.288 55.156 54.840 0.048 0.000 0.804 25 L CB -0.250 41.835 42.059 0.043 0.000 0.937 25 L HN 0.070 nan 8.230 nan 0.000 0.450 26 L N -0.123 121.165 121.223 0.108 0.000 2.549 26 L HA -0.109 4.231 4.340 -0.000 0.000 0.229 26 L C 2.203 179.176 176.870 0.171 0.000 1.158 26 L CA 1.477 56.404 54.840 0.146 0.000 0.842 26 L CB -0.541 41.592 42.059 0.123 0.000 0.952 26 L HN 0.054 nan 8.230 nan 0.000 0.452 27 K N -0.894 119.579 120.400 0.122 0.000 2.314 27 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 27 K C 0.582 177.232 176.600 0.083 0.000 1.045 27 K CA 0.514 56.868 56.287 0.112 0.000 0.988 27 K CB 0.183 32.729 32.500 0.077 0.000 0.783 27 K HN 0.367 nan 8.250 nan 0.000 0.484 28 D N 1.147 121.592 120.400 0.075 0.000 2.358 28 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 28 D C -0.123 176.224 176.300 0.078 0.000 1.123 28 D CA -0.022 54.015 54.000 0.062 0.000 0.833 28 D CB 0.432 41.261 40.800 0.047 0.000 0.946 28 D HN 0.061 nan 8.370 nan 0.000 0.505 29 R N -0.073 120.483 120.500 0.093 0.000 3.774 29 R HA -0.159 4.181 4.340 -0.000 0.000 0.320 29 R C -0.165 176.214 176.300 0.131 0.000 1.175 29 R CA 0.508 56.667 56.100 0.098 0.000 0.849 29 R CB -2.340 28.002 30.300 0.069 0.000 1.365 29 R HN 0.317 nan 8.270 nan 0.000 0.502 30 I N 1.030 121.689 120.570 0.149 0.000 2.377 30 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 30 I C 0.487 176.718 176.117 0.191 0.000 0.987 30 I CA -0.960 60.460 61.300 0.201 0.000 1.185 30 I CB 2.144 40.240 38.000 0.160 0.000 1.341 30 I HN -0.258 nan 8.210 nan 0.000 0.455 31 V N 6.928 126.980 119.914 0.229 0.000 2.604 31 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 31 V C -0.651 175.572 176.094 0.215 0.000 1.043 31 V CA -0.679 61.729 62.300 0.179 0.000 0.888 31 V CB 2.357 34.265 31.823 0.142 0.000 0.995 31 V HN 0.372 nan 8.190 nan 0.000 0.429 32 L N 4.927 126.232 121.223 0.137 0.000 2.318 32 L HA 0.556 4.896 4.340 -0.000 0.000 0.277 32 L C -0.713 176.186 176.870 0.049 0.000 1.008 32 L CA -0.240 54.677 54.840 0.128 0.000 0.846 32 L CB 1.392 43.517 42.059 0.110 0.000 1.220 32 L HN 0.610 nan 8.230 nan 0.000 0.423 33 L N 4.058 125.332 121.223 0.086 0.000 2.270 33 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 33 L C -0.210 176.690 176.870 0.050 0.000 1.059 33 L CA 0.493 55.363 54.840 0.051 0.000 0.839 33 L CB 0.809 42.909 42.059 0.068 0.000 1.221 33 L HN 0.560 nan 8.230 nan 0.000 0.431 34 S N 3.539 119.248 115.700 0.015 0.000 2.536 34 S HA 0.929 5.399 4.470 -0.000 0.000 0.298 34 S C -0.054 174.553 174.600 0.010 0.000 1.083 34 S CA 0.268 58.482 58.200 0.023 0.000 0.995 34 S CB 1.057 64.270 63.200 0.021 0.000 1.058 34 S HN 1.571 nan 8.310 nan 0.000 0.488 35 G N 2.685 111.498 108.800 0.022 0.000 2.760 35 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 35 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 35 G C -0.535 174.376 174.900 0.019 0.000 1.359 35 G CA -0.199 44.911 45.100 0.018 0.000 0.861 35 G HN 0.955 nan 8.290 nan 0.000 0.541 36 E N -0.402 119.808 120.200 0.017 0.000 2.493 36 E HA 0.217 4.567 4.350 -0.000 0.000 0.255 36 E C 0.729 177.339 176.600 0.016 0.000 0.999 36 E CA -0.134 56.277 56.400 0.018 0.000 0.934 36 E CB 0.050 29.759 29.700 0.016 0.000 0.940 36 E HN 0.398 nan 8.360 nan 0.000 0.473 37 I N 5.076 125.658 120.570 0.021 0.000 2.441 37 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 37 I C 0.147 176.274 176.117 0.017 0.000 1.049 37 I CA -0.157 61.157 61.300 0.023 0.000 1.381 37 I CB 0.573 38.593 38.000 0.032 0.000 1.409 37 I HN 0.610 nan 8.210 nan 0.000 0.523 38 N N 2.493 121.202 118.700 0.016 0.000 3.106 38 N HA 0.208 4.948 4.740 -0.000 0.000 0.253 38 N C -0.228 175.291 175.510 0.014 0.000 1.506 38 N CA -0.738 52.319 53.050 0.012 0.000 0.876 38 N CB 0.389 38.881 38.487 0.008 0.000 1.452 38 N HN 0.236 nan 8.380 nan 0.000 0.542 39 D N -0.436 119.970 120.400 0.011 0.000 2.149 39 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 39 D C 1.443 177.750 176.300 0.013 0.000 0.990 39 D CA 1.598 55.606 54.000 0.013 0.000 0.839 39 D CB -0.186 40.620 40.800 0.009 0.000 0.948 39 D HN 0.489 nan 8.370 nan 0.000 0.460 40 S N -0.583 115.122 115.700 0.008 0.000 2.345 40 S HA -0.115 4.355 4.470 -0.000 0.000 0.220 40 S C 2.116 176.719 174.600 0.004 0.000 1.031 40 S CA 1.093 59.296 58.200 0.005 0.000 0.996 40 S CB -0.315 62.886 63.200 0.001 0.000 0.882 40 S HN 0.057 nan 8.310 nan 0.000 0.445 41 V N 2.269 122.185 119.914 0.004 0.000 2.343 41 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 41 V C 2.875 178.977 176.094 0.014 0.000 1.051 41 V CA 1.767 64.068 62.300 0.001 0.000 1.036 41 V CB -1.355 30.469 31.823 0.001 0.000 0.654 41 V HN 0.616 nan 8.190 nan 0.000 0.451 42 A N -0.779 122.056 122.820 0.025 0.000 1.972 42 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 42 A C 2.538 180.146 177.584 0.039 0.000 1.169 42 A CA 2.092 54.153 52.037 0.040 0.000 0.635 42 A CB -0.704 18.323 19.000 0.045 0.000 0.810 42 A HN 0.481 nan 8.150 nan 0.000 0.446 43 S N -0.855 114.863 115.700 0.029 0.000 2.399 43 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 43 S C 2.278 176.895 174.600 0.028 0.000 1.022 43 S CA 1.805 60.023 58.200 0.030 0.000 0.983 43 S CB -0.354 62.858 63.200 0.021 0.000 0.803 43 S HN 0.626 nan 8.310 nan 0.000 0.480 44 S N 0.444 116.154 115.700 0.017 0.000 2.377 44 S HA 0.029 4.499 4.470 -0.000 0.000 0.223 44 S C 1.813 176.427 174.600 0.023 0.000 1.030 44 S CA 0.865 59.070 58.200 0.008 0.000 0.970 44 S CB -0.359 62.832 63.200 -0.015 0.000 0.830 44 S HN 0.480 nan 8.310 nan 0.000 0.473 45 I N 1.780 122.369 120.570 0.032 0.000 2.142 45 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 45 I C 2.458 178.616 176.117 0.069 0.000 1.078 45 I CA 0.964 62.295 61.300 0.051 0.000 1.343 45 I CB -1.708 36.327 38.000 0.058 0.000 1.046 45 I HN 0.174 nan 8.210 nan 0.000 0.405 46 V N 1.619 121.575 119.914 0.069 0.000 2.219 46 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 46 V C 2.881 179.029 176.094 0.089 0.000 1.053 46 V CA 2.316 64.666 62.300 0.082 0.000 1.009 46 V CB -1.311 30.558 31.823 0.078 0.000 0.636 46 V HN 0.499 nan 8.190 nan 0.000 0.445 47 A N -1.141 121.724 122.820 0.076 0.000 1.958 47 A HA -0.363 3.957 4.320 -0.000 0.000 0.221 47 A C 2.146 179.805 177.584 0.125 0.000 1.178 47 A CA 2.451 54.539 52.037 0.085 0.000 0.642 47 A CB -0.589 18.441 19.000 0.050 0.000 0.816 47 A HN 0.706 nan 8.150 nan 0.000 0.453 48 Q N -0.793 119.073 119.800 0.110 0.000 2.119 48 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 48 Q C 2.096 178.215 176.000 0.199 0.000 0.972 48 Q CA 1.343 57.243 55.803 0.161 0.000 0.847 48 Q CB -0.262 28.543 28.738 0.112 0.000 0.903 48 Q HN 0.717 nan 8.270 nan 0.000 0.433 49 L N 0.157 121.459 121.223 0.131 0.000 2.056 49 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 49 L C 2.271 179.184 176.870 0.072 0.000 1.078 49 L CA 0.863 55.759 54.840 0.094 0.000 0.749 49 L CB -0.354 41.752 42.059 0.078 0.000 0.901 49 L HN 0.247 nan 8.230 nan 0.000 0.433 50 L N -1.219 120.059 121.223 0.093 0.000 2.083 50 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 50 L C 2.586 179.502 176.870 0.075 0.000 1.083 50 L CA 1.226 56.105 54.840 0.065 0.000 0.752 50 L CB -0.501 41.614 42.059 0.093 0.000 0.899 50 L HN 0.213 nan 8.230 nan 0.000 0.433 51 F N 0.734 120.689 119.950 0.008 0.000 2.134 51 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 51 F C 2.130 177.931 175.800 0.003 0.000 1.097 51 F CA 1.496 59.500 58.000 0.008 0.000 1.264 51 F CB -0.209 38.801 39.000 0.016 0.000 1.001 51 F HN -0.117 nan 8.300 nan 0.000 0.479 52 L N 0.037 121.193 121.223 -0.112 0.000 2.291 52 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 52 L C 2.287 179.042 176.870 -0.191 0.000 1.120 52 L CA 1.218 55.935 54.840 -0.204 0.000 0.799 52 L CB -0.673 41.378 42.059 -0.014 0.000 0.925 52 L HN 0.200 nan 8.230 nan 0.000 0.446 53 E N 1.010 121.126 120.200 -0.141 0.000 2.047 53 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 53 E C 2.175 178.675 176.600 -0.167 0.000 0.987 53 E CA 1.539 57.856 56.400 -0.139 0.000 0.799 53 E CB -0.082 29.538 29.700 -0.134 0.000 0.752 53 E HN 0.308 nan 8.360 nan 0.000 0.449 54 A N 1.370 124.073 122.820 -0.194 0.000 1.873 54 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 54 A C 1.390 178.836 177.584 -0.229 0.000 1.193 54 A CA 1.676 53.597 52.037 -0.194 0.000 0.629 54 A CB -0.702 18.179 19.000 -0.199 0.000 0.826 54 A HN 0.317 nan 8.150 nan 0.000 0.447 55 E N 0.376 120.362 120.200 -0.357 0.000 3.056 55 E HA 0.048 4.398 4.350 -0.000 0.000 0.275 55 E C -0.280 176.215 176.600 -0.175 0.000 1.468 55 E CA -0.409 55.822 56.400 -0.282 0.000 1.219 55 E CB -0.510 28.967 29.700 -0.371 0.000 1.119 55 E HN 0.383 nan 8.360 nan 0.000 0.710 56 D N 1.983 122.308 120.400 -0.125 0.000 2.854 56 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 56 D C -1.550 174.700 176.300 -0.085 0.000 1.243 56 D CA -0.322 53.628 54.000 -0.085 0.000 0.883 56 D CB 0.432 41.198 40.800 -0.058 0.000 1.145 56 D HN 0.066 nan 8.370 nan 0.000 0.555 57 P HA 0.010 nan 4.420 nan 0.000 0.253 57 P C 0.244 177.507 177.300 -0.061 0.000 1.260 57 P CA 0.379 63.430 63.100 -0.082 0.000 0.800 57 P CB 0.635 32.282 31.700 -0.088 0.000 1.162 58 E N -1.033 119.138 120.200 -0.047 0.000 2.474 58 E HA 0.131 4.481 4.350 -0.000 0.000 0.215 58 E C 0.610 177.196 176.600 -0.023 0.000 0.867 58 E CA 0.144 56.524 56.400 -0.033 0.000 1.135 58 E CB 0.127 29.810 29.700 -0.028 0.000 1.147 58 E HN -0.047 nan 8.360 nan 0.000 0.534 59 K N 1.838 122.224 120.400 -0.024 0.000 2.326 59 K HA 0.072 4.392 4.320 -0.000 0.000 0.275 59 K C -0.369 176.229 176.600 -0.004 0.000 1.018 59 K CA -0.040 56.240 56.287 -0.012 0.000 0.962 59 K CB 0.522 33.014 32.500 -0.013 0.000 0.953 59 K HN 0.037 nan 8.250 nan 0.000 0.475 60 D N 1.365 121.771 120.400 0.010 0.000 2.360 60 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 60 D C 0.208 176.526 176.300 0.030 0.000 1.184 60 D CA 0.097 54.110 54.000 0.021 0.000 0.930 60 D CB 0.627 41.447 40.800 0.034 0.000 1.161 60 D HN 0.272 nan 8.370 nan 0.000 0.447 61 I N -0.288 120.305 120.570 0.039 0.000 2.608 61 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 61 I C 0.435 176.588 176.117 0.061 0.000 1.049 61 I CA -0.906 60.427 61.300 0.055 0.000 1.063 61 I CB 2.316 40.347 38.000 0.052 0.000 1.248 61 I HN 0.269 nan 8.210 nan 0.000 0.424 62 G N 5.930 114.786 108.800 0.094 0.000 2.655 62 G HA2 0.480 4.440 3.960 -0.000 0.000 0.334 62 G HA3 0.480 4.440 3.960 -0.000 0.000 0.334 62 G C -1.017 173.938 174.900 0.092 0.000 1.099 62 G CA -0.307 44.831 45.100 0.064 0.000 1.075 62 G HN 0.361 nan 8.290 nan 0.000 0.463 63 L N 3.539 124.757 121.223 -0.008 0.000 2.282 63 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 63 L C -0.976 175.867 176.870 -0.045 0.000 1.075 63 L CA -1.323 53.547 54.840 0.050 0.000 0.839 63 L CB -0.430 41.658 42.059 0.048 0.000 1.219 63 L HN 0.418 nan 8.230 nan 0.000 0.434 64 Y N 5.584 125.928 120.300 0.072 0.000 2.316 64 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 64 Y C 0.256 176.193 175.900 0.063 0.000 1.083 64 Y CA -0.213 57.929 58.100 0.070 0.000 1.206 64 Y CB 0.821 39.322 38.460 0.068 0.000 1.195 64 Y HN 0.410 nan 8.280 nan 0.000 0.497 65 I N 3.789 124.449 120.570 0.149 0.000 2.418 65 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 65 I C -0.500 175.680 176.117 0.105 0.000 1.008 65 I CA -0.649 60.717 61.300 0.109 0.000 1.104 65 I CB 1.462 39.504 38.000 0.070 0.000 1.264 65 I HN 0.544 nan 8.210 nan 0.000 0.438 66 N N 4.408 123.163 118.700 0.092 0.000 2.727 66 N HA 0.275 5.015 4.740 -0.000 0.000 0.252 66 N C -1.573 173.971 175.510 0.058 0.000 1.283 66 N CA -0.056 53.041 53.050 0.077 0.000 0.782 66 N CB 1.280 39.817 38.487 0.083 0.000 1.199 66 N HN 0.559 nan 8.380 nan 0.000 0.520 67 S N 1.716 117.445 115.700 0.050 0.000 2.569 67 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 67 S C -2.314 172.303 174.600 0.028 0.000 1.111 67 S CA -1.365 56.859 58.200 0.039 0.000 0.887 67 S CB 1.753 64.978 63.200 0.042 0.000 1.095 67 S HN 0.313 nan 8.310 nan 0.000 0.476 68 P HA 0.335 nan 4.420 nan 0.000 0.264 68 P C 0.701 177.997 177.300 -0.006 0.000 1.259 68 P CA 0.545 63.651 63.100 0.009 0.000 0.841 68 P CB 0.320 32.033 31.700 0.022 0.000 1.232 69 G N -1.269 107.537 108.800 0.009 0.000 2.318 69 G HA2 0.359 4.319 3.960 -0.000 0.000 0.367 69 G HA3 0.359 4.319 3.960 -0.000 0.000 0.367 69 G C -0.531 174.382 174.900 0.023 0.000 1.260 69 G CA -0.291 44.817 45.100 0.013 0.000 1.055 69 G HN 0.520 nan 8.290 nan 0.000 0.484 70 G N -2.616 106.198 108.800 0.023 0.000 2.344 70 G HA2 0.549 4.508 3.960 -0.000 0.000 0.282 70 G HA3 0.549 4.508 3.960 -0.000 0.000 0.282 70 G C -0.633 174.270 174.900 0.005 0.000 1.281 70 G CA 0.486 45.596 45.100 0.017 0.000 0.877 70 G HN 1.788 nan 8.290 nan 0.000 0.494 71 V N 1.840 121.755 119.914 0.001 0.000 2.557 71 V HA 0.084 4.204 4.120 -0.000 0.000 0.301 71 V C 2.025 178.103 176.094 -0.026 0.000 1.026 71 V CA 0.486 62.780 62.300 -0.010 0.000 1.137 71 V CB 0.584 32.404 31.823 -0.004 0.000 0.917 71 V HN 0.603 nan 8.190 nan 0.000 0.484 72 I N 3.978 124.518 120.570 -0.049 0.000 2.127 72 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 72 I C 2.665 178.739 176.117 -0.070 0.000 1.075 72 I CA 2.160 63.404 61.300 -0.093 0.000 1.334 72 I CB -0.467 37.467 38.000 -0.110 0.000 1.040 72 I HN 0.964 nan 8.210 nan 0.000 0.405 73 T N -2.032 112.499 114.554 -0.039 0.000 2.759 73 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 73 T C 1.969 176.674 174.700 0.009 0.000 1.042 73 T CA 1.710 63.801 62.100 -0.014 0.000 1.140 73 T CB -0.601 68.262 68.868 -0.009 0.000 0.864 73 T HN 0.230 nan 8.240 nan 0.000 0.455 74 S N 1.606 117.311 115.700 0.008 0.000 2.359 74 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 74 S C 2.450 177.080 174.600 0.049 0.000 1.035 74 S CA 1.206 59.421 58.200 0.025 0.000 1.018 74 S CB -1.202 62.010 63.200 0.020 0.000 0.876 74 S HN 0.791 nan 8.310 nan 0.000 0.448 75 G N 1.477 110.300 108.800 0.040 0.000 2.422 75 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 75 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 75 G C 1.294 176.291 174.900 0.162 0.000 1.146 75 G CA 0.479 45.630 45.100 0.085 0.000 0.769 75 G HN 0.444 nan 8.290 nan 0.000 0.547 76 L N 1.653 122.946 121.223 0.117 0.000 2.201 76 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 76 L C 3.215 180.201 176.870 0.193 0.000 1.105 76 L CA 1.269 56.236 54.840 0.212 0.000 0.775 76 L CB -0.306 41.825 42.059 0.121 0.000 0.913 76 L HN 0.421 nan 8.230 nan 0.000 0.440 77 S N -0.149 115.622 115.700 0.119 0.000 2.406 77 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 77 S C 1.836 176.501 174.600 0.108 0.000 1.020 77 S CA 0.694 58.946 58.200 0.086 0.000 0.965 77 S CB -0.427 62.809 63.200 0.059 0.000 0.798 77 S HN 0.396 nan 8.310 nan 0.000 0.488 78 I N -0.090 120.567 120.570 0.145 0.000 2.333 78 I HA -0.032 4.138 4.170 -0.000 0.000 0.246 78 I C 2.547 178.783 176.117 0.198 0.000 1.106 78 I CA 1.211 62.602 61.300 0.152 0.000 1.411 78 I CB -0.494 37.597 38.000 0.152 0.000 1.082 78 I HN 0.248 nan 8.210 nan 0.000 0.420 79 Y N 2.374 122.756 120.300 0.137 0.000 2.114 79 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 79 Y C 2.139 178.100 175.900 0.102 0.000 1.143 79 Y CA 1.672 59.852 58.100 0.133 0.000 1.135 79 Y CB -0.614 37.996 38.460 0.250 0.000 0.980 79 Y HN 0.153 nan 8.280 nan 0.000 0.499 80 D N -0.735 119.587 120.400 -0.129 0.000 2.149 80 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 80 D C 2.117 178.369 176.300 -0.081 0.000 0.990 80 D CA 1.942 55.798 54.000 -0.240 0.000 0.839 80 D CB -0.374 40.364 40.800 -0.103 0.000 0.948 80 D HN 0.413 nan 8.370 nan 0.000 0.460 81 T N 0.464 115.037 114.554 0.032 0.000 2.821 81 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 81 T C 2.113 176.874 174.700 0.102 0.000 1.046 81 T CA 0.746 62.929 62.100 0.138 0.000 1.139 81 T CB -0.086 68.862 68.868 0.133 0.000 0.871 81 T HN 0.150 nan 8.240 nan 0.000 0.454 82 M N 1.336 120.963 119.600 0.044 0.000 2.108 82 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 82 M C 1.769 178.067 176.300 -0.003 0.000 1.066 82 M CA 1.425 56.744 55.300 0.031 0.000 1.107 82 M CB -0.417 32.217 32.600 0.057 0.000 1.356 82 M HN 0.080 nan 8.290 nan 0.000 0.406 83 N N -0.678 117.981 118.700 -0.069 0.000 2.467 83 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 83 N C 1.052 176.593 175.510 0.052 0.000 1.106 83 N CA 0.486 53.496 53.050 -0.066 0.000 0.892 83 N CB -0.027 38.332 38.487 -0.213 0.000 0.969 83 N HN 0.235 nan 8.380 nan 0.000 0.454 84 F N 1.762 121.655 119.950 -0.096 0.000 2.274 84 F HA 0.282 4.809 4.527 -0.000 0.000 0.288 84 F C 0.800 176.576 175.800 -0.041 0.000 1.069 84 F CA -0.395 57.566 58.000 -0.064 0.000 1.343 84 F CB -0.414 38.553 39.000 -0.055 0.000 1.089 84 F HN -0.160 nan 8.300 nan 0.000 0.517 85 I N -0.459 120.009 120.570 -0.169 0.000 3.060 85 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 85 I C 1.769 177.786 176.117 -0.166 0.000 1.190 85 I CA -0.316 60.821 61.300 -0.271 0.000 1.363 85 I CB 0.455 38.370 38.000 -0.142 0.000 1.396 85 I HN 0.122 nan 8.210 nan 0.000 0.607 86 R N 2.001 122.403 120.500 -0.162 0.000 2.100 86 R HA 0.199 4.539 4.340 -0.000 0.000 0.220 86 R C -1.496 174.764 176.300 -0.066 0.000 1.091 86 R CA -0.026 56.013 56.100 -0.102 0.000 0.986 86 R CB -1.013 29.226 30.300 -0.101 0.000 0.888 86 R HN 0.570 nan 8.270 nan 0.000 0.444 87 P HA 0.000 nan 4.420 nan 0.000 0.267 87 P C -1.142 176.145 177.300 -0.022 0.000 1.200 87 P CA 0.285 63.361 63.100 -0.039 0.000 0.772 87 P CB 0.441 32.117 31.700 -0.040 0.000 0.855 88 D N 0.704 121.099 120.400 -0.008 0.000 2.350 88 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 88 D C -0.469 175.839 176.300 0.014 0.000 1.119 88 D CA 0.173 54.175 54.000 0.003 0.000 0.886 88 D CB 0.475 41.281 40.800 0.009 0.000 1.195 88 D HN -0.082 nan 8.370 nan 0.000 0.437 89 V N 2.326 122.250 119.914 0.018 0.000 2.293 89 V HA 0.200 4.320 4.120 -0.000 0.000 0.275 89 V C 0.397 176.507 176.094 0.027 0.000 1.021 89 V CA -0.679 61.638 62.300 0.027 0.000 0.815 89 V CB 1.123 32.966 31.823 0.033 0.000 1.025 89 V HN 0.455 nan 8.190 nan 0.000 0.448 90 S N 4.202 119.924 115.700 0.038 0.000 2.545 90 S HA 0.546 5.016 4.470 -0.000 0.000 0.275 90 S C 0.328 174.939 174.600 0.018 0.000 1.299 90 S CA -0.295 57.941 58.200 0.061 0.000 1.048 90 S CB 0.740 64.018 63.200 0.130 0.000 0.938 90 S HN 0.938 nan 8.310 nan 0.000 0.496 91 T N 2.609 117.174 114.554 0.019 0.000 2.807 91 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 91 T C -0.732 173.966 174.700 -0.003 0.000 0.993 91 T CA -0.748 61.337 62.100 -0.024 0.000 0.970 91 T CB 0.703 69.561 68.868 -0.016 0.000 0.950 91 T HN 0.350 nan 8.240 nan 0.000 0.441 92 I N 2.379 122.868 120.570 -0.135 0.000 2.436 92 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 92 I C 0.050 176.155 176.117 -0.019 0.000 1.010 92 I CA -0.768 60.467 61.300 -0.108 0.000 1.098 92 I CB 1.682 39.421 38.000 -0.435 0.000 1.266 92 I HN 0.897 nan 8.210 nan 0.000 0.434 93 C N 8.782 128.114 119.300 0.054 0.000 2.281 93 C HA 0.731 5.191 4.460 -0.000 0.000 0.336 93 C C 0.185 175.238 174.990 0.104 0.000 1.217 93 C CA -0.567 58.495 59.018 0.074 0.000 1.730 93 C CB -1.556 26.219 27.740 0.057 0.000 2.338 93 C HN 0.698 nan 8.230 nan 0.000 0.521 94 I N 5.200 125.848 120.570 0.129 0.000 2.465 94 I HA 0.774 4.944 4.170 -0.000 0.000 0.291 94 I C 0.663 176.843 176.117 0.104 0.000 1.014 94 I CA 0.261 61.642 61.300 0.135 0.000 1.093 94 I CB 1.484 39.593 38.000 0.181 0.000 1.267 94 I HN 0.885 nan 8.210 nan 0.000 0.431 95 G N 5.296 114.150 108.800 0.091 0.000 5.353 95 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.283 95 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.283 95 G C -0.017 174.924 174.900 0.068 0.000 1.457 95 G CA 0.680 45.824 45.100 0.074 0.000 0.951 95 G HN 1.250 nan 8.290 nan 0.000 0.731 96 Q N -1.080 118.759 119.800 0.065 0.000 2.578 96 Q HA 0.688 5.028 4.340 -0.000 0.000 0.284 96 Q C -1.215 174.813 176.000 0.047 0.000 0.960 96 Q CA -0.268 55.569 55.803 0.056 0.000 0.809 96 Q CB 1.506 30.279 28.738 0.058 0.000 1.462 96 Q HN 2.055 nan 8.270 nan 0.000 0.392 97 A N 0.878 123.716 122.820 0.031 0.000 2.679 97 A HA 0.810 5.130 4.320 -0.000 0.000 0.288 97 A C -1.149 176.425 177.584 -0.016 0.000 1.160 97 A CA 0.105 52.153 52.037 0.018 0.000 0.763 97 A CB 0.882 19.895 19.000 0.023 0.000 1.270 97 A HN 0.963 nan 8.150 nan 0.000 0.417 98 A N 1.554 124.352 122.820 -0.036 0.000 2.355 98 A HA 0.914 5.234 4.320 -0.000 0.000 0.324 98 A C 0.784 178.283 177.584 -0.143 0.000 1.117 98 A CA 0.350 52.314 52.037 -0.121 0.000 0.785 98 A CB 0.558 19.480 19.000 -0.130 0.000 1.254 98 A HN 2.041 nan 8.150 nan 0.000 0.453 99 S N -0.143 115.405 115.700 -0.253 0.000 3.949 99 S HA -0.322 4.148 4.470 -0.000 0.000 0.626 99 S C 1.434 176.029 174.600 -0.009 0.000 2.168 99 S CA 1.600 59.680 58.200 -0.200 0.000 4.124 99 S CB -1.222 61.856 63.200 -0.204 0.000 0.220 99 S HN 1.857 nan 8.310 nan 0.000 0.750 100 M N 2.628 122.237 119.600 0.015 0.000 2.331 100 M HA -0.050 4.430 4.480 -0.000 0.000 0.260 100 M C 1.734 178.115 176.300 0.135 0.000 1.072 100 M CA 2.561 57.891 55.300 0.049 0.000 1.065 100 M CB -1.235 31.367 32.600 0.004 0.000 1.392 100 M HN 0.630 nan 8.290 nan 0.000 0.427 101 G N -1.429 107.416 108.800 0.075 0.000 2.430 101 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 101 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 101 G C 1.509 176.451 174.900 0.070 0.000 1.146 101 G CA 0.622 45.766 45.100 0.073 0.000 0.793 101 G HN 0.646 nan 8.290 nan 0.000 0.537 102 A N 0.505 123.357 122.820 0.053 0.000 1.930 102 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 102 A C 2.079 179.706 177.584 0.070 0.000 1.175 102 A CA 1.318 53.377 52.037 0.037 0.000 0.627 102 A CB -0.508 18.496 19.000 0.006 0.000 0.815 102 A HN 0.358 nan 8.150 nan 0.000 0.443 103 F N 0.771 120.694 119.950 -0.045 0.000 2.046 103 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 103 F C 1.936 177.689 175.800 -0.078 0.000 1.123 103 F CA 2.023 59.981 58.000 -0.070 0.000 1.199 103 F CB -0.341 38.615 39.000 -0.074 0.000 0.972 103 F HN 0.137 nan 8.300 nan 0.000 0.474 104 L N -0.222 121.073 121.223 0.121 0.000 2.131 104 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 104 L C 2.403 179.248 176.870 -0.042 0.000 1.092 104 L CA 0.901 55.757 54.840 0.026 0.000 0.759 104 L CB -0.799 41.350 42.059 0.151 0.000 0.903 104 L HN 0.331 nan 8.230 nan 0.000 0.435 105 L N -0.012 121.199 121.223 -0.020 0.000 2.083 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 105 L C 2.705 179.529 176.870 -0.076 0.000 1.083 105 L CA 2.186 57.009 54.840 -0.028 0.000 0.752 105 L CB -0.542 41.514 42.059 -0.006 0.000 0.899 105 L HN 0.326 nan 8.230 nan 0.000 0.433 106 S N -2.473 113.153 115.700 -0.124 0.000 2.481 106 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 106 S C 1.803 176.285 174.600 -0.198 0.000 0.996 106 S CA 0.754 58.863 58.200 -0.151 0.000 0.942 106 S CB -1.431 61.677 63.200 -0.154 0.000 0.768 106 S HN 0.536 nan 8.310 nan 0.000 0.520 107 C N 2.320 121.469 119.300 -0.251 0.000 2.576 107 C HA 0.412 4.872 4.460 -0.000 0.000 0.267 107 C C 1.788 176.765 174.990 -0.021 0.000 1.364 107 C CA -0.818 58.099 59.018 -0.169 0.000 1.723 107 C CB -1.951 25.669 27.740 -0.200 0.000 1.778 107 C HN 0.719 nan 8.230 nan 0.000 0.572 108 G N 0.580 109.349 108.800 -0.051 0.000 2.664 108 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 108 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 108 G C 0.248 175.125 174.900 -0.038 0.000 1.225 108 G CA 0.188 45.269 45.100 -0.032 0.000 0.849 108 G HN 0.653 nan 8.290 nan 0.000 0.581 109 A N 0.900 123.705 122.820 -0.026 0.000 2.567 109 A HA 0.342 4.662 4.320 -0.000 0.000 0.240 109 A C 0.629 178.175 177.584 -0.064 0.000 1.053 109 A CA 0.021 52.041 52.037 -0.027 0.000 0.755 109 A CB -0.002 18.992 19.000 -0.010 0.000 0.978 109 A HN 0.597 nan 8.150 nan 0.000 0.507 110 K N 1.811 122.178 120.400 -0.055 0.000 2.504 110 K HA 0.300 4.620 4.320 -0.000 0.000 0.278 110 K C 1.401 177.944 176.600 -0.095 0.000 1.025 110 K CA 1.429 57.672 56.287 -0.074 0.000 1.093 110 K CB -0.323 32.148 32.500 -0.048 0.000 0.873 110 K HN 1.604 nan 8.250 nan 0.000 0.483 111 G N 2.565 111.277 108.800 -0.147 0.000 2.267 111 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 111 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 111 G C 0.490 175.207 174.900 -0.305 0.000 0.998 111 G CA 0.468 45.464 45.100 -0.173 0.000 0.620 111 G HN 0.548 nan 8.290 nan 0.000 0.529 112 K N 0.290 120.513 120.400 -0.295 0.000 2.498 112 K HA 0.267 4.587 4.320 -0.000 0.000 0.207 112 K C 0.592 176.867 176.600 -0.542 0.000 1.033 112 K CA -0.330 55.768 56.287 -0.315 0.000 1.138 112 K CB 0.535 33.060 32.500 0.042 0.000 0.860 112 K HN 0.251 nan 8.250 nan 0.000 0.490 113 R N 0.945 121.014 120.500 -0.719 0.000 2.215 113 R HA 0.336 4.676 4.340 -0.000 0.000 0.336 113 R C -0.803 175.124 176.300 -0.622 0.000 0.996 113 R CA -0.240 55.589 56.100 -0.452 0.000 0.847 113 R CB 0.425 30.571 30.300 -0.257 0.000 1.127 113 R HN -0.064 nan 8.270 nan 0.000 0.465 114 F N -0.288 119.630 119.950 -0.053 0.000 2.712 114 F HA 0.654 5.181 4.527 -0.000 0.000 0.367 114 F C 0.512 176.291 175.800 -0.036 0.000 1.132 114 F CA -1.029 56.947 58.000 -0.041 0.000 1.066 114 F CB 1.692 40.666 39.000 -0.044 0.000 1.416 114 F HN 0.304 nan 8.300 nan 0.000 0.515 115 S N -0.125 115.710 115.700 0.226 0.000 2.565 115 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 115 S C -1.622 173.045 174.600 0.111 0.000 1.153 115 S CA -0.777 57.497 58.200 0.123 0.000 0.835 115 S CB 0.836 64.081 63.200 0.076 0.000 1.122 115 S HN 0.601 nan 8.310 nan 0.000 0.462 116 L N 3.570 124.850 121.223 0.094 0.000 2.439 116 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 116 L C -0.967 175.934 176.870 0.052 0.000 1.129 116 L CA -2.244 52.647 54.840 0.086 0.000 0.803 116 L CB 0.860 42.985 42.059 0.110 0.000 1.161 116 L HN 0.624 nan 8.230 nan 0.000 0.462 117 P HA -0.226 nan 4.420 nan 0.000 0.217 117 P C 0.886 178.012 177.300 -0.289 0.000 1.151 117 P CA 1.755 64.778 63.100 -0.128 0.000 0.849 117 P CB 0.068 31.678 31.700 -0.149 0.000 0.787 118 H N -1.557 117.529 119.070 0.027 0.000 2.586 118 H HA 0.268 4.824 4.556 -0.000 0.000 0.273 118 H C 0.977 176.317 175.328 0.021 0.000 0.997 118 H CA -0.133 55.927 56.048 0.019 0.000 1.177 118 H CB 0.296 30.067 29.762 0.015 0.000 1.471 118 H HN 0.136 nan 8.280 nan 0.000 0.538 119 S N 1.448 117.206 115.700 0.097 0.000 2.589 119 S HA 0.102 4.572 4.470 -0.000 0.000 0.256 119 S C 0.788 175.418 174.600 0.051 0.000 1.383 119 S CA 0.034 58.279 58.200 0.076 0.000 0.983 119 S CB 0.697 63.936 63.200 0.066 0.000 0.908 119 S HN 0.319 nan 8.310 nan 0.000 0.572 120 R N 0.177 120.707 120.500 0.050 0.000 2.574 120 R HA 0.551 4.891 4.340 -0.000 0.000 0.288 120 R C -1.562 174.759 176.300 0.035 0.000 1.004 120 R CA -0.538 55.591 56.100 0.047 0.000 0.895 120 R CB 0.976 31.323 30.300 0.079 0.000 1.191 120 R HN 0.382 nan 8.270 nan 0.000 0.444 121 I N 2.989 123.559 120.570 0.000 0.000 2.433 121 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 121 I C -0.054 176.000 176.117 -0.104 0.000 1.001 121 I CA -0.336 60.941 61.300 -0.038 0.000 1.119 121 I CB 1.735 39.710 38.000 -0.041 0.000 1.289 121 I HN 0.332 nan 8.210 nan 0.000 0.438 122 M N 8.281 127.787 119.600 -0.157 0.000 2.324 122 M HA 0.611 5.091 4.480 -0.000 0.000 0.288 122 M C -1.764 174.384 176.300 -0.254 0.000 1.097 122 M CA -0.536 54.569 55.300 -0.325 0.000 0.928 122 M CB 2.059 34.270 32.600 -0.649 0.000 1.648 122 M HN 0.590 nan 8.290 nan 0.000 0.460 123 I N 2.009 122.486 120.570 -0.154 0.000 2.846 123 I HA 0.811 4.981 4.170 -0.000 0.000 0.307 123 I C -0.898 175.227 176.117 0.015 0.000 1.053 123 I CA -0.624 60.640 61.300 -0.060 0.000 1.050 123 I CB 2.506 40.532 38.000 0.044 0.000 1.239 123 I HN 0.947 nan 8.210 nan 0.000 0.439 124 H N 1.315 120.364 119.070 -0.036 0.000 2.887 124 H HA 0.358 4.914 4.556 -0.000 0.000 0.290 124 H C -1.819 173.484 175.328 -0.041 0.000 1.429 124 H CA -1.257 54.766 56.048 -0.042 0.000 1.137 124 H CB 1.130 30.857 29.762 -0.058 0.000 1.824 124 H HN 0.784 nan 8.280 nan 0.000 0.520 125 Q N 0.260 120.017 119.800 -0.072 0.000 2.317 125 Q HA 0.487 4.827 4.340 -0.000 0.000 0.229 125 Q C -2.652 173.166 176.000 -0.304 0.000 0.984 125 Q CA -1.917 53.799 55.803 -0.146 0.000 0.911 125 Q CB 0.693 29.359 28.738 -0.119 0.000 1.217 125 Q HN 0.318 nan 8.270 nan 0.000 0.501 126 P HA 0.004 nan 4.420 nan 0.000 0.268 126 P C -1.011 176.173 177.300 -0.193 0.000 1.208 126 P CA 0.114 63.115 63.100 -0.165 0.000 0.777 126 P CB 0.441 32.075 31.700 -0.109 0.000 0.875 127 L N 1.603 122.734 121.223 -0.153 0.000 2.342 127 L HA 0.824 5.164 4.340 -0.000 0.000 0.271 127 L C 0.790 177.619 176.870 -0.069 0.000 1.008 127 L CA -0.018 54.751 54.840 -0.118 0.000 0.818 127 L CB 1.476 43.475 42.059 -0.100 0.000 1.296 127 L HN 0.631 nan 8.230 nan 0.000 0.427 128 G N 0.420 109.188 108.800 -0.054 0.000 2.561 128 G HA2 0.693 4.653 3.960 -0.000 0.000 0.310 128 G HA3 0.693 4.653 3.960 -0.000 0.000 0.310 128 G C -1.358 173.524 174.900 -0.029 0.000 1.292 128 G CA 0.006 45.083 45.100 -0.038 0.000 0.811 128 G HN 0.870 nan 8.290 nan 0.000 0.482 129 G N -1.774 107.011 108.800 -0.024 0.000 2.720 129 G HA2 0.902 4.862 3.960 -0.000 0.000 0.295 129 G HA3 0.902 4.862 3.960 -0.000 0.000 0.295 129 G C -1.192 173.699 174.900 -0.016 0.000 1.437 129 G CA 0.456 45.545 45.100 -0.018 0.000 0.886 129 G HN 1.937 nan 8.290 nan 0.000 0.509 130 A N 0.593 123.404 122.820 -0.014 0.000 2.566 130 A HA 0.870 5.190 4.320 -0.000 0.000 0.297 130 A C -0.773 176.805 177.584 -0.010 0.000 1.059 130 A CA -0.490 51.540 52.037 -0.012 0.000 0.691 130 A CB 1.861 20.853 19.000 -0.014 0.000 1.282 130 A HN 1.417 nan 8.150 nan 0.000 0.401 131 Q N 1.143 120.937 119.800 -0.008 0.000 2.456 131 Q HA 0.814 5.154 4.340 -0.000 0.000 0.284 131 Q C 0.035 176.032 176.000 -0.006 0.000 1.061 131 Q CA -0.571 55.228 55.803 -0.007 0.000 0.799 131 Q CB 2.021 30.756 28.738 -0.006 0.000 1.445 131 Q HN 2.594 nan 8.270 nan 0.000 0.411 132 G N 0.583 109.380 108.800 -0.006 0.000 2.342 132 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 132 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 132 G C -1.242 173.655 174.900 -0.005 0.000 1.243 132 G CA -0.804 44.293 45.100 -0.005 0.000 1.083 132 G HN 0.694 nan 8.290 nan 0.000 0.500 133 Q N 0.175 119.972 119.800 -0.005 0.000 2.395 133 Q HA 0.405 4.745 4.340 -0.000 0.000 0.271 133 Q C 1.855 177.851 176.000 -0.006 0.000 1.026 133 Q CA 0.329 56.129 55.803 -0.005 0.000 0.900 133 Q CB 1.084 29.819 28.738 -0.005 0.000 1.266 133 Q HN 1.268 nan 8.270 nan 0.000 0.430 134 A N 2.505 125.322 122.820 -0.005 0.000 1.903 134 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 134 A C 2.178 179.758 177.584 -0.006 0.000 1.191 134 A CA 2.409 54.443 52.037 -0.006 0.000 0.638 134 A CB -0.635 18.361 19.000 -0.005 0.000 0.823 134 A HN 0.766 nan 8.150 nan 0.000 0.451 135 S N 0.063 115.759 115.700 -0.006 0.000 2.370 135 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 135 S C 1.588 176.184 174.600 -0.007 0.000 1.033 135 S CA 1.479 59.675 58.200 -0.006 0.000 1.011 135 S CB -0.480 62.716 63.200 -0.005 0.000 0.852 135 S HN 0.669 nan 8.310 nan 0.000 0.457 136 D N 1.120 121.515 120.400 -0.007 0.000 2.178 136 D HA 0.018 4.658 4.640 -0.000 0.000 0.202 136 D C 1.837 178.132 176.300 -0.009 0.000 0.974 136 D CA 0.700 54.695 54.000 -0.007 0.000 0.841 136 D CB -0.267 40.528 40.800 -0.007 0.000 0.953 136 D HN 0.380 nan 8.370 nan 0.000 0.478 137 I N 1.105 121.670 120.570 -0.009 0.000 2.252 137 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 137 I C 2.560 178.670 176.117 -0.011 0.000 1.102 137 I CA 0.957 62.251 61.300 -0.010 0.000 1.385 137 I CB -0.156 37.838 38.000 -0.010 0.000 1.064 137 I HN -0.025 nan 8.210 nan 0.000 0.414 138 E N 1.636 121.830 120.200 -0.010 0.000 2.106 138 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 138 E C 2.340 178.934 176.600 -0.011 0.000 0.984 138 E CA 1.145 57.539 56.400 -0.011 0.000 0.806 138 E CB 0.026 29.720 29.700 -0.009 0.000 0.750 138 E HN 0.448 nan 8.360 nan 0.000 0.458 139 I N 0.898 121.462 120.570 -0.010 0.000 2.142 139 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 139 I C 2.423 178.532 176.117 -0.013 0.000 1.078 139 I CA 1.159 62.453 61.300 -0.011 0.000 1.343 139 I CB -0.221 37.774 38.000 -0.009 0.000 1.046 139 I HN 0.224 nan 8.210 nan 0.000 0.405 140 I N -0.297 120.265 120.570 -0.013 0.000 2.252 140 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 140 I C 2.758 178.864 176.117 -0.019 0.000 1.102 140 I CA 1.262 62.552 61.300 -0.016 0.000 1.385 140 I CB -0.401 37.590 38.000 -0.015 0.000 1.064 140 I HN 0.204 nan 8.210 nan 0.000 0.414 141 S N 1.115 116.804 115.700 -0.018 0.000 2.382 141 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 141 S C 1.862 176.450 174.600 -0.021 0.000 1.027 141 S CA 1.679 59.867 58.200 -0.020 0.000 0.991 141 S CB -0.293 62.896 63.200 -0.018 0.000 0.823 141 S HN 0.411 nan 8.310 nan 0.000 0.469 142 N N 1.148 119.838 118.700 -0.017 0.000 2.188 142 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 142 N C 1.745 177.244 175.510 -0.018 0.000 1.018 142 N CA 1.304 54.344 53.050 -0.016 0.000 0.858 142 N CB -0.587 37.892 38.487 -0.013 0.000 0.989 142 N HN 0.516 nan 8.380 nan 0.000 0.426 143 E N 1.211 121.399 120.200 -0.019 0.000 2.072 143 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 143 E C 1.930 178.514 176.600 -0.027 0.000 0.985 143 E CA 0.749 57.137 56.400 -0.021 0.000 0.801 143 E CB -0.272 29.417 29.700 -0.019 0.000 0.750 143 E HN 0.338 nan 8.360 nan 0.000 0.452 144 I N 0.215 120.767 120.570 -0.030 0.000 2.315 144 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 144 I C 2.268 178.361 176.117 -0.041 0.000 1.117 144 I CA 0.739 62.015 61.300 -0.040 0.000 1.404 144 I CB -0.261 37.714 38.000 -0.042 0.000 1.071 144 I HN 0.144 nan 8.210 nan 0.000 0.419 145 L N 0.345 121.548 121.223 -0.033 0.000 2.056 145 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 145 L C 2.820 179.674 176.870 -0.027 0.000 1.078 145 L CA 1.239 56.060 54.840 -0.030 0.000 0.749 145 L CB -0.515 41.529 42.059 -0.024 0.000 0.901 145 L HN 0.222 nan 8.230 nan 0.000 0.433 146 R N 0.591 121.077 120.500 -0.024 0.000 2.070 146 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 146 R C 2.350 178.635 176.300 -0.024 0.000 1.137 146 R CA 1.465 57.553 56.100 -0.019 0.000 0.945 146 R CB -0.276 30.015 30.300 -0.015 0.000 0.845 146 R HN 0.278 nan 8.270 nan 0.000 0.430 147 L N 0.938 122.140 121.223 -0.034 0.000 2.127 147 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 147 L C 2.746 179.581 176.870 -0.059 0.000 1.089 147 L CA 1.568 56.377 54.840 -0.050 0.000 0.757 147 L CB -0.443 41.578 42.059 -0.064 0.000 0.899 147 L HN 0.297 nan 8.230 nan 0.000 0.434 148 K N 0.265 120.634 120.400 -0.051 0.000 2.026 148 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 148 K C 2.061 178.644 176.600 -0.030 0.000 1.048 148 K CA 1.506 57.764 56.287 -0.049 0.000 0.929 148 K CB -0.311 32.161 32.500 -0.047 0.000 0.713 148 K HN 0.317 nan 8.250 nan 0.000 0.439 149 G N 1.548 110.336 108.800 -0.021 0.000 2.418 149 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 149 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 149 G C 1.409 176.312 174.900 0.006 0.000 1.158 149 G CA 0.806 45.902 45.100 -0.007 0.000 0.771 149 G HN 0.305 nan 8.290 nan 0.000 0.545 150 L N 0.107 121.332 121.223 0.004 0.000 1.970 150 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 150 L C 2.788 179.687 176.870 0.049 0.000 1.071 150 L CA 2.235 57.090 54.840 0.026 0.000 0.751 150 L CB -0.507 41.563 42.059 0.018 0.000 0.889 150 L HN 0.225 nan 8.230 nan 0.000 0.432 151 M N 0.025 119.627 119.600 0.003 0.000 2.073 151 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 151 M C 2.029 178.404 176.300 0.124 0.000 1.070 151 M CA 1.851 57.168 55.300 0.029 0.000 1.103 151 M CB -0.678 31.837 32.600 -0.142 0.000 1.321 151 M HN 0.345 nan 8.290 nan 0.000 0.405 152 N N -0.784 117.950 118.700 0.057 0.000 2.223 152 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 152 N C 1.861 177.404 175.510 0.054 0.000 1.016 152 N CA 1.523 54.606 53.050 0.055 0.000 0.863 152 N CB -0.558 37.941 38.487 0.020 0.000 0.983 152 N HN 0.382 nan 8.380 nan 0.000 0.429 153 S N 0.638 116.368 115.700 0.050 0.000 2.356 153 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 153 S C 1.972 176.598 174.600 0.044 0.000 1.032 153 S CA 0.612 58.836 58.200 0.040 0.000 1.005 153 S CB -0.152 63.072 63.200 0.040 0.000 0.867 153 S HN 0.228 nan 8.310 nan 0.000 0.449 154 I N 1.105 121.720 120.570 0.075 0.000 2.394 154 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 154 I C 2.125 178.214 176.117 -0.047 0.000 1.136 154 I CA 0.862 62.175 61.300 0.020 0.000 1.425 154 I CB -0.276 37.743 38.000 0.032 0.000 1.079 154 I HN 0.309 nan 8.210 nan 0.000 0.425 155 L N 0.378 121.619 121.223 0.029 0.000 2.141 155 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 155 L C 2.807 179.680 176.870 0.005 0.000 1.094 155 L CA 1.059 55.909 54.840 0.016 0.000 0.763 155 L CB -0.532 41.592 42.059 0.108 0.000 0.908 155 L HN 0.240 nan 8.230 nan 0.000 0.437 156 A N -0.750 122.073 122.820 0.005 0.000 1.855 156 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 156 A C 2.220 179.782 177.584 -0.036 0.000 1.191 156 A CA 1.114 53.140 52.037 -0.019 0.000 0.613 156 A CB -0.411 18.582 19.000 -0.012 0.000 0.829 156 A HN 0.345 nan 8.150 nan 0.000 0.442 157 Q N -0.093 119.691 119.800 -0.027 0.000 2.014 157 Q HA -0.235 4.105 4.340 -0.000 0.000 0.207 157 Q C 1.999 177.971 176.000 -0.046 0.000 0.993 157 Q CA 1.974 57.760 55.803 -0.029 0.000 0.850 157 Q CB -0.587 28.144 28.738 -0.012 0.000 0.916 157 Q HN 0.665 nan 8.270 nan 0.000 0.417 158 N N 0.423 119.084 118.700 -0.065 0.000 2.091 158 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 158 N C 1.762 177.231 175.510 -0.068 0.000 1.021 158 N CA 1.986 54.986 53.050 -0.083 0.000 0.862 158 N CB -0.321 38.082 38.487 -0.140 0.000 1.018 158 N HN 0.315 nan 8.380 nan 0.000 0.429 159 S N -2.739 112.924 115.700 -0.061 0.000 2.502 159 S HA 0.354 4.824 4.470 -0.000 0.000 0.215 159 S C 1.530 176.062 174.600 -0.114 0.000 1.009 159 S CA 0.586 58.742 58.200 -0.074 0.000 0.908 159 S CB 0.719 63.881 63.200 -0.063 0.000 0.801 159 S HN 0.448 nan 8.310 nan 0.000 0.505 160 G N 0.683 109.424 108.800 -0.099 0.000 2.234 160 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 160 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 160 G C 0.110 174.937 174.900 -0.121 0.000 0.997 160 G CA 0.048 45.089 45.100 -0.098 0.000 0.623 160 G HN 0.496 nan 8.290 nan 0.000 0.514 161 Q N 1.277 120.971 119.800 -0.176 0.000 2.540 161 Q HA 0.441 4.781 4.340 -0.000 0.000 0.256 161 Q C 1.106 177.042 176.000 -0.108 0.000 1.084 161 Q CA 0.836 56.522 55.803 -0.195 0.000 0.956 161 Q CB 0.880 29.443 28.738 -0.291 0.000 1.303 161 Q HN 0.904 nan 8.270 nan 0.000 0.509 162 S N -0.344 115.303 115.700 -0.089 0.000 2.652 162 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 162 S C 1.432 176.008 174.600 -0.041 0.000 1.243 162 S CA -0.766 57.401 58.200 -0.055 0.000 0.999 162 S CB 0.595 63.766 63.200 -0.047 0.000 0.973 162 S HN 0.566 nan 8.310 nan 0.000 0.544 163 L N 0.603 121.809 121.223 -0.027 0.000 2.012 163 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 163 L C 2.656 179.513 176.870 -0.021 0.000 1.073 163 L CA 1.728 56.557 54.840 -0.018 0.000 0.748 163 L CB -0.865 41.187 42.059 -0.013 0.000 0.891 163 L HN 0.677 nan 8.230 nan 0.000 0.431 164 E N -0.254 119.931 120.200 -0.024 0.000 2.118 164 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 164 E C 2.007 178.588 176.600 -0.032 0.000 0.992 164 E CA 1.108 57.493 56.400 -0.025 0.000 0.804 164 E CB -0.272 29.414 29.700 -0.023 0.000 0.741 164 E HN 0.371 nan 8.360 nan 0.000 0.458 165 Q N 0.171 119.949 119.800 -0.037 0.000 2.079 165 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 165 Q C 1.891 177.865 176.000 -0.043 0.000 0.974 165 Q CA 1.119 56.896 55.803 -0.043 0.000 0.840 165 Q CB -0.082 28.623 28.738 -0.055 0.000 0.898 165 Q HN 0.215 nan 8.270 nan 0.000 0.430 166 I N 0.529 121.084 120.570 -0.024 0.000 2.226 166 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 166 I C 2.170 178.263 176.117 -0.039 0.000 1.100 166 I CA 1.404 62.703 61.300 -0.003 0.000 1.374 166 I CB -1.643 36.371 38.000 0.023 0.000 1.057 166 I HN 0.339 nan 8.210 nan 0.000 0.413 167 A N 0.464 123.264 122.820 -0.034 0.000 1.972 167 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 167 A C 2.401 179.951 177.584 -0.056 0.000 1.169 167 A CA 1.560 53.575 52.037 -0.038 0.000 0.635 167 A CB -0.432 18.551 19.000 -0.028 0.000 0.810 167 A HN 0.344 nan 8.150 nan 0.000 0.446 168 K N -0.631 119.728 120.400 -0.069 0.000 2.031 168 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 168 K C 1.364 177.879 176.600 -0.141 0.000 1.049 168 K CA 1.369 57.607 56.287 -0.081 0.000 0.939 168 K CB -0.148 32.311 32.500 -0.068 0.000 0.717 168 K HN 0.366 nan 8.250 nan 0.000 0.438 169 D N -0.112 120.139 120.400 -0.248 0.000 2.224 169 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 169 D C 1.653 177.723 176.300 -0.384 0.000 0.965 169 D CA 1.352 55.026 54.000 -0.543 0.000 0.852 169 D CB -0.020 40.166 40.800 -1.025 0.000 0.947 169 D HN 0.344 nan 8.370 nan 0.000 0.494 170 T N -2.077 112.368 114.554 -0.182 0.000 3.129 170 T HA -0.023 4.327 4.350 -0.000 0.000 0.251 170 T C 1.367 176.056 174.700 -0.019 0.000 1.117 170 T CA 0.152 62.220 62.100 -0.053 0.000 1.034 170 T CB 0.357 69.218 68.868 -0.011 0.000 0.968 170 T HN -0.180 nan 8.240 nan 0.000 0.526 171 D N 2.083 122.458 120.400 -0.041 0.000 2.116 171 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 171 D C 1.026 177.322 176.300 -0.006 0.000 0.998 171 D CA 1.180 55.164 54.000 -0.027 0.000 0.836 171 D CB 0.256 41.041 40.800 -0.026 0.000 0.951 171 D HN 0.524 nan 8.370 nan 0.000 0.449 172 R N -0.273 120.244 120.500 0.027 0.000 2.888 172 R HA 0.336 4.676 4.340 -0.000 0.000 0.264 172 R C -0.964 175.401 176.300 0.109 0.000 1.045 172 R CA -0.950 55.187 56.100 0.062 0.000 0.962 172 R CB 0.686 31.026 30.300 0.068 0.000 1.210 172 R HN -0.084 nan 8.270 nan 0.000 0.479 173 D N 1.290 121.764 120.400 0.123 0.000 2.531 173 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 173 D C -0.896 175.439 176.300 0.059 0.000 1.144 173 D CA 0.939 54.962 54.000 0.039 0.000 0.869 173 D CB 0.183 40.972 40.800 -0.018 0.000 1.160 173 D HN 0.185 nan 8.370 nan 0.000 0.484 174 F N 3.863 123.662 119.950 -0.251 0.000 2.359 174 F HA 0.261 4.788 4.527 -0.000 0.000 0.369 174 F C -1.188 174.441 175.800 -0.286 0.000 1.084 174 F CA -0.941 56.945 58.000 -0.190 0.000 1.096 174 F CB 0.109 39.006 39.000 -0.171 0.000 1.335 174 F HN 0.168 nan 8.300 nan 0.000 0.457 175 Y N 6.443 126.547 120.300 -0.326 0.000 2.308 175 Y HA 0.590 5.140 4.550 -0.000 0.000 0.329 175 Y C 0.450 176.068 175.900 -0.471 0.000 1.111 175 Y CA -0.566 57.346 58.100 -0.313 0.000 1.179 175 Y CB 1.290 39.645 38.460 -0.176 0.000 1.201 175 Y HN 0.528 nan 8.280 nan 0.000 0.483 176 M N 0.582 120.059 119.600 -0.205 0.000 2.520 176 M HA 0.638 5.118 4.480 -0.000 0.000 0.283 176 M C -0.877 175.363 176.300 -0.099 0.000 1.237 176 M CA -0.969 54.193 55.300 -0.230 0.000 0.885 176 M CB 2.083 34.468 32.600 -0.358 0.000 1.727 176 M HN 0.548 nan 8.290 nan 0.000 0.468 177 S N 1.397 117.050 115.700 -0.080 0.000 2.640 177 S HA 0.620 5.090 4.470 -0.000 0.000 0.262 177 S C 1.135 175.712 174.600 -0.038 0.000 1.232 177 S CA -0.041 58.130 58.200 -0.047 0.000 0.988 177 S CB 0.844 64.015 63.200 -0.049 0.000 1.034 177 S HN 0.959 nan 8.310 nan 0.000 0.569 178 A N 0.753 123.554 122.820 -0.032 0.000 1.898 178 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 178 A C 2.195 179.773 177.584 -0.009 0.000 1.181 178 A CA 1.341 53.369 52.037 -0.015 0.000 0.620 178 A CB -0.858 18.132 19.000 -0.016 0.000 0.819 178 A HN 0.857 nan 8.150 nan 0.000 0.442 179 K N -0.143 120.244 120.400 -0.020 0.000 2.002 179 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 179 K C 1.961 178.568 176.600 0.011 0.000 1.048 179 K CA 1.744 58.027 56.287 -0.006 0.000 0.930 179 K CB -0.267 32.224 32.500 -0.015 0.000 0.714 179 K HN 0.631 nan 8.250 nan 0.000 0.438 180 E N 0.717 120.918 120.200 0.001 0.000 2.118 180 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 180 E C 2.055 178.692 176.600 0.061 0.000 0.992 180 E CA 1.076 57.488 56.400 0.021 0.000 0.804 180 E CB -0.195 29.482 29.700 -0.038 0.000 0.741 180 E HN 0.337 nan 8.360 nan 0.000 0.458 181 A N 1.793 124.626 122.820 0.022 0.000 1.978 181 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 181 A C 2.088 179.732 177.584 0.100 0.000 1.170 181 A CA 1.684 53.752 52.037 0.053 0.000 0.636 181 A CB -0.392 18.614 19.000 0.011 0.000 0.810 181 A HN 0.093 nan 8.150 nan 0.000 0.448 182 K N -0.177 120.259 120.400 0.060 0.000 1.991 182 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 182 K C 1.861 178.498 176.600 0.061 0.000 1.045 182 K CA 1.528 57.841 56.287 0.042 0.000 0.937 182 K CB -0.228 32.285 32.500 0.022 0.000 0.720 182 K HN 0.555 nan 8.250 nan 0.000 0.438 183 E N -0.490 119.754 120.200 0.073 0.000 2.171 183 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 183 E C 1.788 178.451 176.600 0.105 0.000 0.997 183 E CA 1.507 57.952 56.400 0.075 0.000 0.810 183 E CB -0.215 29.535 29.700 0.083 0.000 0.738 183 E HN 0.373 nan 8.360 nan 0.000 0.467 184 Y N -0.272 120.044 120.300 0.026 0.000 2.395 184 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 184 Y C 1.657 177.568 175.900 0.019 0.000 1.123 184 Y CA 1.441 59.568 58.100 0.046 0.000 1.227 184 Y CB 0.513 39.027 38.460 0.089 0.000 1.012 184 Y HN 0.106 nan 8.280 nan 0.000 0.552 185 G N -0.934 107.913 108.800 0.077 0.000 2.179 185 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 185 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 185 G C 0.855 175.772 174.900 0.029 0.000 0.990 185 G CA 0.332 45.430 45.100 -0.004 0.000 0.646 185 G HN 0.375 nan 8.290 nan 0.000 0.517 186 L N -0.321 120.968 121.223 0.110 0.000 2.209 186 L HA 0.387 4.727 4.340 -0.000 0.000 0.207 186 L C 0.903 177.768 176.870 -0.008 0.000 1.094 186 L CA 0.607 55.486 54.840 0.066 0.000 0.790 186 L CB 0.027 42.156 42.059 0.116 0.000 0.932 186 L HN 0.163 nan 8.230 nan 0.000 0.447 187 I N -0.421 120.143 120.570 -0.010 0.000 2.509 187 I HA 0.134 4.304 4.170 -0.000 0.000 0.293 187 I C 0.311 176.371 176.117 -0.095 0.000 1.020 187 I CA -0.228 61.035 61.300 -0.062 0.000 1.088 187 I CB 1.794 39.780 38.000 -0.024 0.000 1.267 187 I HN -0.014 nan 8.210 nan 0.000 0.430 188 D N 3.772 124.054 120.400 -0.197 0.000 2.149 188 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 188 D C 0.679 176.890 176.300 -0.147 0.000 0.967 188 D CA 1.224 55.100 54.000 -0.206 0.000 0.848 188 D CB 0.955 41.558 40.800 -0.329 0.000 0.998 188 D HN 0.388 nan 8.370 nan 0.000 0.474 189 K N 0.021 120.326 120.400 -0.158 0.000 2.512 189 K HA 0.427 4.747 4.320 -0.000 0.000 0.263 189 K C -1.751 174.955 176.600 0.176 0.000 0.966 189 K CA -0.579 55.742 56.287 0.057 0.000 0.851 189 K CB 2.858 35.480 32.500 0.202 0.000 1.395 189 K HN -0.317 nan 8.250 nan 0.000 0.440 190 V N 4.518 124.518 119.914 0.145 0.000 2.378 190 V HA 0.342 4.461 4.120 -0.000 0.000 0.288 190 V C 0.098 176.258 176.094 0.109 0.000 1.016 190 V CA -0.875 61.496 62.300 0.117 0.000 0.840 190 V CB 1.111 32.963 31.823 0.048 0.000 0.994 190 V HN 0.671 nan 8.190 nan 0.000 0.431 191 L N 4.137 125.421 121.223 0.101 0.000 2.472 191 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 191 L C 0.340 177.228 176.870 0.030 0.000 1.209 191 L CA -0.088 54.775 54.840 0.038 0.000 0.817 191 L CB 0.397 42.443 42.059 -0.021 0.000 1.106 191 L HN 0.561 nan 8.230 nan 0.000 0.479 192 Q N 0.000 119.811 119.800 0.019 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 192 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481