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_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 0.000 176.255 176.300 -0.075 0.000 2.045 20 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 20 D CB 0.000 40.808 40.800 0.014 0.000 0.688 21 I N 3.393 123.853 120.570 -0.183 0.000 2.300 21 I HA -0.288 3.882 4.170 -0.000 0.000 0.252 21 I C 1.068 177.035 176.117 -0.251 0.000 1.119 21 I CA 1.947 63.088 61.300 -0.266 0.000 1.384 21 I CB -0.182 37.568 38.000 -0.416 0.000 1.062 21 I HN 0.398 nan 8.210 nan 0.000 0.426 22 Y N -0.208 120.081 120.300 -0.019 0.000 2.243 22 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 22 Y C 2.721 178.612 175.900 -0.016 0.000 1.124 22 Y CA 1.235 59.325 58.100 -0.017 0.000 1.159 22 Y CB -1.135 37.318 38.460 -0.013 0.000 1.008 22 Y HN 0.062 nan 8.280 nan 0.000 0.527 23 S N -0.062 115.709 115.700 0.119 0.000 2.547 23 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 23 S C 1.990 176.612 174.600 0.038 0.000 0.980 23 S CA 0.486 58.716 58.200 0.049 0.000 0.941 23 S CB -0.075 63.133 63.200 0.012 0.000 0.763 23 S HN 0.273 nan 8.310 nan 0.000 0.532 24 R N 1.178 121.694 120.500 0.027 0.000 2.052 24 R HA 0.234 4.574 4.340 -0.000 0.000 0.224 24 R C 2.165 178.483 176.300 0.031 0.000 1.149 24 R CA 0.790 56.897 56.100 0.012 0.000 0.962 24 R CB -1.123 29.162 30.300 -0.025 0.000 0.856 24 R HN 0.379 nan 8.270 nan 0.000 0.433 25 L N 1.047 122.291 121.223 0.035 0.000 2.131 25 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 25 L C 2.304 179.221 176.870 0.079 0.000 1.092 25 L CA 0.549 55.415 54.840 0.043 0.000 0.759 25 L CB -0.505 41.576 42.059 0.037 0.000 0.903 25 L HN 0.097 nan 8.230 nan 0.000 0.435 26 L N -0.005 121.279 121.223 0.102 0.000 2.450 26 L HA -0.227 4.113 4.340 -0.000 0.000 0.225 26 L C 2.265 179.232 176.870 0.161 0.000 1.145 26 L CA 1.696 56.618 54.840 0.136 0.000 0.801 26 L CB -0.519 41.609 42.059 0.115 0.000 0.924 26 L HN 0.145 nan 8.230 nan 0.000 0.447 27 K N -0.830 119.639 120.400 0.116 0.000 2.021 27 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 27 K C 1.339 177.988 176.600 0.082 0.000 1.047 27 K CA 1.243 57.594 56.287 0.107 0.000 0.943 27 K CB -0.122 32.422 32.500 0.073 0.000 0.725 27 K HN 0.224 nan 8.250 nan 0.000 0.439 28 D N 0.740 121.179 120.400 0.064 0.000 2.392 28 D HA -0.069 4.571 4.640 -0.000 0.000 0.228 28 D C -0.084 176.258 176.300 0.070 0.000 1.003 28 D CA 0.500 54.531 54.000 0.053 0.000 0.917 28 D CB 0.108 40.930 40.800 0.036 0.000 0.890 28 D HN 0.159 nan 8.370 nan 0.000 0.532 29 R N -1.170 119.384 120.500 0.090 0.000 3.908 29 R HA -0.155 4.185 4.340 -0.000 0.000 0.381 29 R C -0.057 176.321 176.300 0.129 0.000 1.135 29 R CA 0.332 56.492 56.100 0.101 0.000 0.990 29 R CB -2.450 27.896 30.300 0.076 0.000 1.557 29 R HN 0.300 nan 8.270 nan 0.000 0.535 30 I N 0.443 121.089 120.570 0.128 0.000 2.783 30 I HA 0.563 4.733 4.170 -0.000 0.000 0.312 30 I C 0.450 176.661 176.117 0.156 0.000 0.988 30 I CA -0.945 60.450 61.300 0.157 0.000 1.182 30 I CB 1.924 39.959 38.000 0.058 0.000 1.368 30 I HN -0.112 nan 8.210 nan 0.000 0.511 31 V N 5.857 125.890 119.914 0.199 0.000 2.809 31 V HA 0.325 4.445 4.120 -0.000 0.000 0.290 31 V C -1.439 174.764 176.094 0.182 0.000 1.305 31 V CA -0.427 61.965 62.300 0.153 0.000 0.939 31 V CB 1.720 33.621 31.823 0.130 0.000 1.081 31 V HN 0.525 nan 8.190 nan 0.000 0.439 32 L N 6.544 127.830 121.223 0.104 0.000 2.307 32 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 32 L C -0.319 176.568 176.870 0.028 0.000 1.051 32 L CA -0.658 54.248 54.840 0.111 0.000 0.804 32 L CB 1.683 43.789 42.059 0.079 0.000 1.197 32 L HN 0.512 nan 8.230 nan 0.000 0.431 33 L N 3.462 124.723 121.223 0.063 0.000 2.283 33 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 33 L C -0.542 176.346 176.870 0.030 0.000 1.033 33 L CA 0.392 55.250 54.840 0.031 0.000 0.848 33 L CB 1.306 43.397 42.059 0.053 0.000 1.226 33 L HN 0.750 nan 8.230 nan 0.000 0.429 34 S N 3.408 119.106 115.700 -0.004 0.000 2.513 34 S HA 0.895 5.365 4.470 -0.000 0.000 0.299 34 S C 0.044 174.645 174.600 0.002 0.000 1.087 34 S CA 0.485 58.690 58.200 0.009 0.000 1.012 34 S CB 1.552 64.755 63.200 0.005 0.000 1.044 34 S HN 1.252 nan 8.310 nan 0.000 0.485 35 G N 3.147 111.956 108.800 0.015 0.000 2.782 35 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.228 35 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.228 35 G C -0.701 174.204 174.900 0.010 0.000 1.372 35 G CA -0.418 44.689 45.100 0.012 0.000 0.862 35 G HN 0.872 nan 8.290 nan 0.000 0.547 36 E N -0.628 119.577 120.200 0.009 0.000 2.502 36 E HA 0.220 4.570 4.350 -0.000 0.000 0.261 36 E C 0.742 177.346 176.600 0.008 0.000 0.974 36 E CA 0.362 56.767 56.400 0.008 0.000 0.936 36 E CB 0.287 29.992 29.700 0.008 0.000 0.926 36 E HN 0.430 nan 8.360 nan 0.000 0.459 37 I N 4.217 124.793 120.570 0.010 0.000 2.440 37 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 37 I C 0.409 176.532 176.117 0.011 0.000 0.995 37 I CA -0.144 61.164 61.300 0.014 0.000 1.306 37 I CB 0.665 38.678 38.000 0.022 0.000 1.407 37 I HN 0.616 nan 8.210 nan 0.000 0.501 38 N N 2.337 121.044 118.700 0.011 0.000 3.046 38 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 38 N C -0.628 174.888 175.510 0.010 0.000 1.452 38 N CA -0.732 52.324 53.050 0.008 0.000 0.882 38 N CB 1.113 39.603 38.487 0.006 0.000 1.425 38 N HN 0.289 nan 8.380 nan 0.000 0.517 39 D N 0.443 120.848 120.400 0.009 0.000 2.239 39 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 39 D C 1.590 177.895 176.300 0.009 0.000 0.993 39 D CA 1.402 55.408 54.000 0.010 0.000 0.874 39 D CB -0.101 40.703 40.800 0.007 0.000 0.922 39 D HN 0.478 nan 8.370 nan 0.000 0.464 40 S N -0.727 114.976 115.700 0.005 0.000 2.345 40 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 40 S C 2.100 176.700 174.600 0.001 0.000 1.031 40 S CA 0.803 59.005 58.200 0.003 0.000 0.984 40 S CB -0.182 63.018 63.200 0.000 0.000 0.874 40 S HN 0.048 nan 8.310 nan 0.000 0.451 41 V N 2.451 122.365 119.914 0.000 0.000 2.295 41 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 41 V C 2.846 178.945 176.094 0.008 0.000 1.049 41 V CA 1.738 64.036 62.300 -0.004 0.000 1.024 41 V CB -1.415 30.406 31.823 -0.004 0.000 0.648 41 V HN 0.586 nan 8.190 nan 0.000 0.447 42 A N -0.535 122.296 122.820 0.018 0.000 1.917 42 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 42 A C 2.550 180.154 177.584 0.032 0.000 1.182 42 A CA 2.466 54.522 52.037 0.031 0.000 0.633 42 A CB -0.834 18.187 19.000 0.034 0.000 0.819 42 A HN 0.486 nan 8.150 nan 0.000 0.448 43 S N -1.189 114.525 115.700 0.023 0.000 2.428 43 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 43 S C 2.252 176.865 174.600 0.022 0.000 1.014 43 S CA 1.585 59.800 58.200 0.023 0.000 0.957 43 S CB -0.364 62.846 63.200 0.016 0.000 0.784 43 S HN 0.632 nan 8.310 nan 0.000 0.499 44 S N 0.642 116.349 115.700 0.011 0.000 2.371 44 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 44 S C 1.792 176.400 174.600 0.014 0.000 1.029 44 S CA 0.872 59.073 58.200 0.001 0.000 0.978 44 S CB -0.331 62.858 63.200 -0.020 0.000 0.833 44 S HN 0.484 nan 8.310 nan 0.000 0.466 45 I N 1.591 122.175 120.570 0.023 0.000 2.202 45 I HA -0.064 4.106 4.170 -0.000 0.000 0.242 45 I C 2.389 178.544 176.117 0.063 0.000 1.091 45 I CA 0.994 62.319 61.300 0.042 0.000 1.368 45 I CB -1.522 36.507 38.000 0.048 0.000 1.058 45 I HN 0.188 nan 8.210 nan 0.000 0.410 46 V N 1.353 121.306 119.914 0.064 0.000 2.515 46 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 46 V C 2.776 178.923 176.094 0.088 0.000 1.058 46 V CA 1.566 63.913 62.300 0.080 0.000 1.064 46 V CB -0.930 30.937 31.823 0.074 0.000 0.675 46 V HN 0.438 nan 8.190 nan 0.000 0.461 47 A N -0.830 122.033 122.820 0.071 0.000 1.930 47 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 47 A C 2.169 179.821 177.584 0.113 0.000 1.175 47 A CA 1.709 53.791 52.037 0.076 0.000 0.627 47 A CB -0.375 18.647 19.000 0.037 0.000 0.815 47 A HN 0.608 nan 8.150 nan 0.000 0.443 48 Q N -0.377 119.482 119.800 0.098 0.000 2.046 48 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 48 Q C 2.114 178.244 176.000 0.218 0.000 0.975 48 Q CA 1.428 57.321 55.803 0.151 0.000 0.836 48 Q CB -0.350 28.448 28.738 0.099 0.000 0.896 48 Q HN 0.668 nan 8.270 nan 0.000 0.428 49 L N 0.451 121.760 121.223 0.144 0.000 1.989 49 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 49 L C 2.352 179.285 176.870 0.104 0.000 1.071 49 L CA 1.138 56.047 54.840 0.115 0.000 0.749 49 L CB -0.527 41.586 42.059 0.091 0.000 0.890 49 L HN 0.268 nan 8.230 nan 0.000 0.431 50 L N -1.314 119.982 121.223 0.122 0.000 2.187 50 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 50 L C 2.533 179.471 176.870 0.114 0.000 1.100 50 L CA 1.075 55.976 54.840 0.103 0.000 0.765 50 L CB -0.527 41.609 42.059 0.128 0.000 0.904 50 L HN 0.231 nan 8.230 nan 0.000 0.437 51 F N 0.749 120.713 119.950 0.023 0.000 2.128 51 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 51 F C 2.100 177.908 175.800 0.013 0.000 1.100 51 F CA 1.406 59.417 58.000 0.019 0.000 1.260 51 F CB -0.143 38.871 39.000 0.024 0.000 1.009 51 F HN -0.139 nan 8.300 nan 0.000 0.476 52 L N 0.010 121.176 121.223 -0.094 0.000 2.291 52 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 52 L C 2.344 179.111 176.870 -0.173 0.000 1.120 52 L CA 1.051 55.772 54.840 -0.197 0.000 0.799 52 L CB -0.725 41.334 42.059 0.000 0.000 0.925 52 L HN 0.239 nan 8.230 nan 0.000 0.446 53 E N 0.567 120.697 120.200 -0.117 0.000 2.274 53 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 53 E C 2.038 178.555 176.600 -0.138 0.000 0.996 53 E CA 0.963 57.295 56.400 -0.113 0.000 0.840 53 E CB 0.277 29.915 29.700 -0.104 0.000 0.772 53 E HN 0.479 nan 8.360 nan 0.000 0.491 54 A N 0.604 123.317 122.820 -0.178 0.000 1.943 54 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 54 A C 1.888 179.342 177.584 -0.217 0.000 1.181 54 A CA 0.774 52.708 52.037 -0.171 0.000 0.653 54 A CB -0.130 18.785 19.000 -0.141 0.000 0.833 54 A HN 0.088 nan 8.150 nan 0.000 0.451 55 E N 0.265 120.254 120.200 -0.353 0.000 2.409 55 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 55 E C -0.579 175.914 176.600 -0.178 0.000 1.024 55 E CA 0.886 57.096 56.400 -0.317 0.000 0.861 55 E CB 0.092 29.509 29.700 -0.472 0.000 0.788 55 E HN 0.452 nan 8.360 nan 0.000 0.521 56 D N -2.025 118.283 120.400 -0.153 0.000 2.211 56 D HA -0.026 4.614 4.640 -0.000 0.000 0.130 56 D C -2.618 173.626 176.300 -0.092 0.000 1.065 56 D CA -0.502 53.439 54.000 -0.099 0.000 1.156 56 D CB 0.856 41.610 40.800 -0.077 0.000 2.851 56 D HN -0.096 nan 8.370 nan 0.000 0.616 57 P HA 0.166 nan 4.420 nan 0.000 0.255 57 P C 0.411 177.672 177.300 -0.066 0.000 1.357 57 P CA 0.399 63.449 63.100 -0.083 0.000 0.839 57 P CB 0.596 32.243 31.700 -0.089 0.000 1.356 58 E N -0.458 119.710 120.200 -0.052 0.000 2.475 58 E HA 0.106 4.456 4.350 -0.000 0.000 0.205 58 E C 0.358 176.942 176.600 -0.027 0.000 0.822 58 E CA -0.207 56.169 56.400 -0.039 0.000 1.240 58 E CB 0.276 29.956 29.700 -0.033 0.000 1.222 58 E HN 0.211 nan 8.360 nan 0.000 0.581 59 K N 2.104 122.489 120.400 -0.025 0.000 2.440 59 K HA 0.037 4.357 4.320 -0.000 0.000 0.270 59 K C -0.379 176.220 176.600 -0.002 0.000 0.980 59 K CA 0.098 56.378 56.287 -0.011 0.000 0.953 59 K CB 0.292 32.786 32.500 -0.011 0.000 0.925 59 K HN -0.029 nan 8.250 nan 0.000 0.497 60 D N 1.052 121.461 120.400 0.015 0.000 2.360 60 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 60 D C 0.162 176.488 176.300 0.042 0.000 1.184 60 D CA 0.063 54.080 54.000 0.029 0.000 0.930 60 D CB 0.598 41.425 40.800 0.046 0.000 1.161 60 D HN 0.241 nan 8.370 nan 0.000 0.447 61 I N -0.546 120.056 120.570 0.054 0.000 2.740 61 I HA 0.427 4.597 4.170 -0.000 0.000 0.303 61 I C 0.777 176.956 176.117 0.103 0.000 1.044 61 I CA -0.918 60.428 61.300 0.076 0.000 1.064 61 I CB 2.289 40.328 38.000 0.065 0.000 1.249 61 I HN 0.343 nan 8.210 nan 0.000 0.433 62 G N 4.852 113.743 108.800 0.151 0.000 4.649 62 G HA2 0.332 4.292 3.960 -0.000 0.000 0.312 62 G HA3 0.332 4.292 3.960 -0.000 0.000 0.312 62 G C -0.454 174.591 174.900 0.242 0.000 1.403 62 G CA -0.316 44.908 45.100 0.206 0.000 1.248 62 G HN 0.377 nan 8.290 nan 0.000 0.581 63 L N 1.961 123.256 121.223 0.121 0.000 2.774 63 L HA 0.227 4.567 4.340 -0.000 0.000 0.279 63 L C -0.623 176.275 176.870 0.047 0.000 1.137 63 L CA -0.631 54.277 54.840 0.115 0.000 1.021 63 L CB -0.939 41.161 42.059 0.068 0.000 1.366 63 L HN 0.334 nan 8.230 nan 0.000 0.471 64 Y N 5.307 125.649 120.300 0.069 0.000 2.319 64 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 64 Y C 0.421 176.355 175.900 0.057 0.000 1.133 64 Y CA -0.388 57.754 58.100 0.070 0.000 1.265 64 Y CB 0.814 39.316 38.460 0.070 0.000 1.218 64 Y HN 0.301 nan 8.280 nan 0.000 0.508 65 I N 3.488 124.126 120.570 0.114 0.000 2.406 65 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 65 I C -0.600 175.572 176.117 0.091 0.000 0.999 65 I CA -0.836 60.517 61.300 0.087 0.000 1.124 65 I CB 1.541 39.568 38.000 0.045 0.000 1.289 65 I HN 0.626 nan 8.210 nan 0.000 0.441 66 N N 3.526 122.273 118.700 0.079 0.000 2.732 66 N HA 0.253 4.993 4.740 -0.000 0.000 0.247 66 N C -1.617 173.921 175.510 0.047 0.000 1.305 66 N CA -0.016 53.074 53.050 0.067 0.000 0.762 66 N CB 0.994 39.528 38.487 0.079 0.000 1.361 66 N HN 0.604 nan 8.380 nan 0.000 0.545 67 S N 1.966 117.687 115.700 0.036 0.000 2.546 67 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 67 S C -2.433 172.173 174.600 0.009 0.000 1.121 67 S CA -1.291 56.923 58.200 0.023 0.000 0.887 67 S CB 1.717 64.932 63.200 0.025 0.000 1.094 67 S HN 0.325 nan 8.310 nan 0.000 0.474 68 P HA 0.328 nan 4.420 nan 0.000 0.257 68 P C 0.794 178.066 177.300 -0.046 0.000 1.241 68 P CA 0.696 63.785 63.100 -0.018 0.000 0.816 68 P CB 0.258 31.957 31.700 -0.001 0.000 1.150 69 G N -1.094 107.691 108.800 -0.025 0.000 2.301 69 G HA2 0.328 4.288 3.960 -0.000 0.000 0.194 69 G HA3 0.328 4.288 3.960 -0.000 0.000 0.194 69 G C -0.306 174.592 174.900 -0.003 0.000 1.266 69 G CA -0.142 44.943 45.100 -0.026 0.000 1.210 69 G HN 0.554 nan 8.290 nan 0.000 0.524 70 G N -2.448 106.353 108.800 0.002 0.000 2.356 70 G HA2 0.521 4.480 3.960 -0.000 0.000 0.266 70 G HA3 0.521 4.480 3.960 -0.000 0.000 0.266 70 G C -0.499 174.404 174.900 0.006 0.000 1.312 70 G CA 0.598 45.703 45.100 0.008 0.000 0.922 70 G HN 1.783 nan 8.290 nan 0.000 0.480 71 V N 1.659 121.574 119.914 0.002 0.000 2.872 71 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 71 V C 1.914 177.996 176.094 -0.021 0.000 1.072 71 V CA 0.502 62.799 62.300 -0.006 0.000 1.148 71 V CB 0.960 32.781 31.823 -0.003 0.000 0.954 71 V HN 0.605 nan 8.190 nan 0.000 0.490 72 I N 3.024 123.571 120.570 -0.039 0.000 2.094 72 I HA -0.182 3.988 4.170 -0.000 0.000 0.234 72 I C 2.670 178.750 176.117 -0.061 0.000 1.063 72 I CA 1.857 63.111 61.300 -0.078 0.000 1.328 72 I CB -0.662 37.279 38.000 -0.097 0.000 1.058 72 I HN 0.949 nan 8.210 nan 0.000 0.400 73 T N -1.685 112.847 114.554 -0.037 0.000 2.822 73 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 73 T C 1.923 176.629 174.700 0.010 0.000 1.064 73 T CA 1.781 63.874 62.100 -0.013 0.000 1.131 73 T CB -0.559 68.304 68.868 -0.008 0.000 0.858 73 T HN 0.206 nan 8.240 nan 0.000 0.483 74 S N 1.468 117.172 115.700 0.008 0.000 2.348 74 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 74 S C 2.491 177.120 174.600 0.048 0.000 1.033 74 S CA 1.100 59.315 58.200 0.024 0.000 1.010 74 S CB -1.196 62.014 63.200 0.017 0.000 0.891 74 S HN 0.777 nan 8.310 nan 0.000 0.442 75 G N 1.903 110.727 108.800 0.041 0.000 2.440 75 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 75 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 75 G C 1.294 176.291 174.900 0.162 0.000 1.154 75 G CA 0.729 45.881 45.100 0.086 0.000 0.767 75 G HN 0.446 nan 8.290 nan 0.000 0.552 76 L N 0.827 122.124 121.223 0.123 0.000 2.191 76 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 76 L C 3.116 180.114 176.870 0.212 0.000 1.103 76 L CA 0.949 55.926 54.840 0.227 0.000 0.769 76 L CB -0.374 41.765 42.059 0.133 0.000 0.908 76 L HN 0.184 nan 8.230 nan 0.000 0.438 77 S N 0.282 116.058 115.700 0.126 0.000 2.356 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 77 S C 1.962 176.630 174.600 0.113 0.000 1.032 77 S CA 1.247 59.502 58.200 0.091 0.000 1.005 77 S CB -0.173 63.063 63.200 0.061 0.000 0.867 77 S HN 0.308 nan 8.310 nan 0.000 0.449 78 I N 0.109 120.763 120.570 0.141 0.000 2.202 78 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 78 I C 2.313 178.540 176.117 0.184 0.000 1.091 78 I CA 1.423 62.810 61.300 0.144 0.000 1.368 78 I CB -0.467 37.618 38.000 0.141 0.000 1.058 78 I HN 0.293 nan 8.210 nan 0.000 0.410 79 Y N 2.220 122.591 120.300 0.118 0.000 2.097 79 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 79 Y C 2.061 178.018 175.900 0.096 0.000 1.152 79 Y CA 1.896 60.066 58.100 0.117 0.000 1.136 79 Y CB -0.607 37.981 38.460 0.213 0.000 0.975 79 Y HN 0.156 nan 8.280 nan 0.000 0.498 80 D N -0.909 119.429 120.400 -0.103 0.000 2.309 80 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 80 D C 1.935 178.194 176.300 -0.068 0.000 0.968 80 D CA 1.560 55.429 54.000 -0.218 0.000 0.882 80 D CB -0.100 40.668 40.800 -0.054 0.000 0.918 80 D HN 0.441 nan 8.370 nan 0.000 0.503 81 T N -0.363 114.202 114.554 0.018 0.000 2.976 81 T HA 0.058 4.408 4.350 -0.000 0.000 0.257 81 T C 1.893 176.633 174.700 0.066 0.000 1.051 81 T CA 0.277 62.443 62.100 0.111 0.000 1.141 81 T CB 0.032 68.970 68.868 0.117 0.000 0.881 81 T HN 0.130 nan 8.240 nan 0.000 0.461 82 M N 1.551 121.158 119.600 0.012 0.000 2.539 82 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 82 M C 1.334 177.605 176.300 -0.048 0.000 1.069 82 M CA 0.927 56.226 55.300 -0.002 0.000 1.081 82 M CB -0.157 32.456 32.600 0.021 0.000 1.412 82 M HN 0.127 nan 8.290 nan 0.000 0.482 83 N N -1.068 117.580 118.700 -0.087 0.000 2.332 83 N HA 0.043 4.783 4.740 -0.000 0.000 0.190 83 N C 1.224 176.738 175.510 0.006 0.000 1.117 83 N CA 0.388 53.385 53.050 -0.088 0.000 0.883 83 N CB 0.031 38.394 38.487 -0.207 0.000 1.089 83 N HN 0.236 nan 8.380 nan 0.000 0.480 84 F N 3.159 123.048 119.950 -0.101 0.000 2.407 84 F HA 0.204 4.731 4.527 -0.000 0.000 0.299 84 F C 0.858 176.632 175.800 -0.043 0.000 1.097 84 F CA -0.040 57.922 58.000 -0.064 0.000 1.422 84 F CB -0.124 38.845 39.000 -0.051 0.000 1.067 84 F HN -0.143 nan 8.300 nan 0.000 0.539 85 I N -1.549 118.891 120.570 -0.216 0.000 2.677 85 I HA 0.352 4.522 4.170 -0.000 0.000 0.305 85 I C 1.184 177.189 176.117 -0.188 0.000 0.988 85 I CA -0.850 60.282 61.300 -0.281 0.000 1.260 85 I CB 1.291 39.210 38.000 -0.135 0.000 1.410 85 I HN -0.116 nan 8.210 nan 0.000 0.523 86 R N 1.772 122.166 120.500 -0.178 0.000 2.052 86 R HA 0.150 4.490 4.340 -0.000 0.000 0.226 86 R C -1.517 174.736 176.300 -0.078 0.000 1.145 86 R CA 0.228 56.257 56.100 -0.119 0.000 0.952 86 R CB -1.868 28.363 30.300 -0.115 0.000 0.847 86 R HN 0.595 nan 8.270 nan 0.000 0.431 87 P HA -0.076 nan 4.420 nan 0.000 0.267 87 P C -0.964 176.318 177.300 -0.029 0.000 1.195 87 P CA 0.584 63.659 63.100 -0.042 0.000 0.773 87 P CB 0.352 32.030 31.700 -0.037 0.000 0.837 88 D N 0.616 121.007 120.400 -0.015 0.000 2.312 88 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 88 D C -0.315 175.990 176.300 0.007 0.000 1.150 88 D CA -0.067 53.928 54.000 -0.007 0.000 0.870 88 D CB 0.479 41.279 40.800 -0.001 0.000 1.153 88 D HN -0.050 nan 8.370 nan 0.000 0.457 89 V N 2.883 122.800 119.914 0.005 0.000 2.304 89 V HA 0.148 4.268 4.120 -0.000 0.000 0.262 89 V C 0.688 176.788 176.094 0.010 0.000 1.061 89 V CA -0.525 61.786 62.300 0.018 0.000 0.872 89 V CB 0.803 32.639 31.823 0.022 0.000 1.077 89 V HN 0.484 nan 8.190 nan 0.000 0.480 90 S N 4.166 119.883 115.700 0.028 0.000 2.593 90 S HA 0.513 4.983 4.470 -0.000 0.000 0.269 90 S C 0.315 174.911 174.600 -0.006 0.000 1.334 90 S CA 0.045 58.261 58.200 0.026 0.000 1.015 90 S CB 0.870 64.151 63.200 0.135 0.000 0.912 90 S HN 0.977 nan 8.310 nan 0.000 0.541 91 T N 1.475 116.001 114.554 -0.047 0.000 2.921 91 T HA 0.665 5.015 4.350 -0.000 0.000 0.297 91 T C -1.064 173.595 174.700 -0.069 0.000 1.013 91 T CA -0.736 61.318 62.100 -0.077 0.000 0.990 91 T CB 0.672 69.500 68.868 -0.068 0.000 1.023 91 T HN 0.324 nan 8.240 nan 0.000 0.447 92 I N 2.432 122.882 120.570 -0.200 0.000 2.406 92 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 92 I C 0.188 176.245 176.117 -0.099 0.000 0.999 92 I CA -0.802 60.387 61.300 -0.186 0.000 1.124 92 I CB 1.667 39.290 38.000 -0.628 0.000 1.289 92 I HN 0.938 nan 8.210 nan 0.000 0.441 93 C N 8.713 128.016 119.300 0.004 0.000 2.246 93 C HA 0.711 5.171 4.460 -0.000 0.000 0.329 93 C C 0.173 175.209 174.990 0.077 0.000 1.221 93 C CA -0.640 58.400 59.018 0.037 0.000 1.697 93 C CB -1.495 26.264 27.740 0.032 0.000 2.312 93 C HN 0.716 nan 8.230 nan 0.000 0.509 94 I N 5.683 126.320 120.570 0.112 0.000 2.406 94 I HA 0.756 4.926 4.170 -0.000 0.000 0.290 94 I C 0.668 176.848 176.117 0.105 0.000 0.999 94 I CA 0.540 61.920 61.300 0.134 0.000 1.124 94 I CB 1.383 39.504 38.000 0.202 0.000 1.289 94 I HN 0.914 nan 8.210 nan 0.000 0.441 95 G N 5.557 114.413 108.800 0.094 0.000 5.356 95 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.309 95 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.309 95 G C -0.004 174.937 174.900 0.069 0.000 1.451 95 G CA 0.679 45.826 45.100 0.078 0.000 0.978 95 G HN 1.237 nan 8.290 nan 0.000 0.771 96 Q N -0.599 119.237 119.800 0.061 0.000 2.472 96 Q HA 0.685 5.025 4.340 -0.000 0.000 0.281 96 Q C -1.274 174.748 176.000 0.037 0.000 0.997 96 Q CA -0.246 55.587 55.803 0.050 0.000 0.828 96 Q CB 1.741 30.511 28.738 0.053 0.000 1.443 96 Q HN 1.993 nan 8.270 nan 0.000 0.390 97 A N 1.395 124.227 122.820 0.020 0.000 2.702 97 A HA 0.803 5.123 4.320 -0.000 0.000 0.305 97 A C -1.062 176.505 177.584 -0.028 0.000 1.213 97 A CA 0.059 52.099 52.037 0.006 0.000 0.745 97 A CB 0.826 19.832 19.000 0.010 0.000 1.161 97 A HN 0.886 nan 8.150 nan 0.000 0.445 98 A N 1.539 124.328 122.820 -0.052 0.000 2.340 98 A HA 0.899 5.219 4.320 -0.000 0.000 0.331 98 A C 0.838 178.318 177.584 -0.173 0.000 1.140 98 A CA 0.370 52.328 52.037 -0.133 0.000 0.801 98 A CB 0.476 19.394 19.000 -0.138 0.000 1.234 98 A HN 1.959 nan 8.150 nan 0.000 0.469 99 S N -0.193 115.330 115.700 -0.295 0.000 3.949 99 S HA -0.330 4.140 4.470 -0.000 0.000 0.626 99 S C 1.447 176.010 174.600 -0.063 0.000 2.168 99 S CA 1.699 59.685 58.200 -0.356 0.000 4.124 99 S CB -1.246 61.642 63.200 -0.521 0.000 0.220 99 S HN 1.833 nan 8.310 nan 0.000 0.750 100 M N 2.619 122.204 119.600 -0.026 0.000 2.331 100 M HA -0.032 4.448 4.480 -0.000 0.000 0.260 100 M C 1.732 178.105 176.300 0.122 0.000 1.072 100 M CA 2.574 57.905 55.300 0.052 0.000 1.065 100 M CB -1.147 31.455 32.600 0.005 0.000 1.392 100 M HN 0.615 nan 8.290 nan 0.000 0.427 101 G N -1.217 107.613 108.800 0.050 0.000 2.403 101 G HA2 0.029 3.989 3.960 -0.000 0.000 0.216 101 G HA3 0.029 3.989 3.960 -0.000 0.000 0.216 101 G C 1.502 176.433 174.900 0.051 0.000 1.154 101 G CA 0.682 45.812 45.100 0.050 0.000 0.784 101 G HN 0.648 nan 8.290 nan 0.000 0.538 102 A N 0.377 123.220 122.820 0.039 0.000 1.929 102 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 102 A C 2.106 179.725 177.584 0.059 0.000 1.176 102 A CA 1.260 53.314 52.037 0.028 0.000 0.628 102 A CB -0.500 18.501 19.000 0.003 0.000 0.816 102 A HN 0.372 nan 8.150 nan 0.000 0.444 103 F N 0.678 120.602 119.950 -0.044 0.000 2.126 103 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 103 F C 1.774 177.535 175.800 -0.065 0.000 1.096 103 F CA 1.752 59.716 58.000 -0.060 0.000 1.255 103 F CB -0.111 38.848 39.000 -0.068 0.000 0.997 103 F HN 0.133 nan 8.300 nan 0.000 0.479 104 L N -0.561 120.716 121.223 0.090 0.000 2.240 104 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 104 L C 2.268 179.115 176.870 -0.039 0.000 1.106 104 L CA 0.317 55.172 54.840 0.025 0.000 0.793 104 L CB -0.625 41.518 42.059 0.139 0.000 0.927 104 L HN 0.264 nan 8.230 nan 0.000 0.446 105 L N 0.160 121.364 121.223 -0.031 0.000 2.083 105 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 105 L C 2.638 179.454 176.870 -0.090 0.000 1.083 105 L CA 2.168 56.981 54.840 -0.045 0.000 0.752 105 L CB -0.521 41.522 42.059 -0.026 0.000 0.899 105 L HN 0.301 nan 8.230 nan 0.000 0.433 106 S N -2.829 112.794 115.700 -0.128 0.000 2.522 106 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 106 S C 1.762 176.248 174.600 -0.189 0.000 0.986 106 S CA 0.661 58.768 58.200 -0.154 0.000 0.929 106 S CB -1.364 61.740 63.200 -0.160 0.000 0.769 106 S HN 0.510 nan 8.310 nan 0.000 0.529 107 C N 2.258 121.433 119.300 -0.208 0.000 2.626 107 C HA 0.434 4.894 4.460 -0.000 0.000 0.266 107 C C 1.684 176.669 174.990 -0.008 0.000 1.317 107 C CA -0.820 58.139 59.018 -0.099 0.000 1.716 107 C CB -1.757 25.969 27.740 -0.023 0.000 1.819 107 C HN 0.702 nan 8.230 nan 0.000 0.578 108 G N 0.614 109.381 108.800 -0.055 0.000 2.483 108 G HA2 0.451 4.411 3.960 -0.000 0.000 0.248 108 G HA3 0.451 4.411 3.960 -0.000 0.000 0.248 108 G C 0.247 175.105 174.900 -0.071 0.000 1.248 108 G CA 0.123 45.190 45.100 -0.054 0.000 0.838 108 G HN 0.653 nan 8.290 nan 0.000 0.566 109 A N 2.393 125.180 122.820 -0.054 0.000 2.592 109 A HA 0.115 4.435 4.320 -0.000 0.000 0.250 109 A C 1.146 178.676 177.584 -0.091 0.000 1.017 109 A CA 0.287 52.291 52.037 -0.056 0.000 0.794 109 A CB 0.049 19.026 19.000 -0.039 0.000 0.917 109 A HN 0.606 nan 8.150 nan 0.000 0.515 110 K N 1.983 122.337 120.400 -0.076 0.000 2.530 110 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 110 K C 1.452 177.991 176.600 -0.102 0.000 1.004 110 K CA 1.597 57.830 56.287 -0.090 0.000 1.071 110 K CB -0.023 32.441 32.500 -0.060 0.000 0.876 110 K HN 1.758 nan 8.250 nan 0.000 0.487 111 G N 4.156 112.871 108.800 -0.142 0.000 2.299 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 111 G C 0.248 174.999 174.900 -0.248 0.000 1.027 111 G CA 0.388 45.407 45.100 -0.135 0.000 0.619 111 G HN 0.586 nan 8.290 nan 0.000 0.513 112 K N 0.765 120.974 120.400 -0.317 0.000 3.109 112 K HA 0.392 4.712 4.320 -0.000 0.000 0.214 112 K C 0.212 176.326 176.600 -0.810 0.000 1.196 112 K CA -0.303 55.682 56.287 -0.503 0.000 1.115 112 K CB 0.640 33.088 32.500 -0.087 0.000 1.103 112 K HN 0.214 nan 8.250 nan 0.000 0.467 113 R N 1.000 120.914 120.500 -0.977 0.000 2.337 113 R HA 0.383 4.723 4.340 -0.000 0.000 0.319 113 R C -0.918 174.922 176.300 -0.768 0.000 0.954 113 R CA -0.433 55.279 56.100 -0.647 0.000 0.840 113 R CB 0.673 30.776 30.300 -0.327 0.000 1.164 113 R HN 0.012 nan 8.270 nan 0.000 0.472 114 F N -0.135 119.775 119.950 -0.066 0.000 2.712 114 F HA 0.661 5.188 4.527 -0.000 0.000 0.367 114 F C 0.468 176.235 175.800 -0.055 0.000 1.132 114 F CA -1.099 56.867 58.000 -0.057 0.000 1.066 114 F CB 1.820 40.781 39.000 -0.065 0.000 1.416 114 F HN 0.249 nan 8.300 nan 0.000 0.515 115 S N 0.431 116.249 115.700 0.198 0.000 2.583 115 S HA 0.472 4.942 4.470 -0.000 0.000 0.294 115 S C -1.440 173.207 174.600 0.077 0.000 1.121 115 S CA -0.809 57.449 58.200 0.097 0.000 0.910 115 S CB 0.355 63.588 63.200 0.055 0.000 1.102 115 S HN 0.624 nan 8.310 nan 0.000 0.451 116 L N 5.761 127.025 121.223 0.069 0.000 2.461 116 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 116 L C -0.863 176.009 176.870 0.002 0.000 1.197 116 L CA -1.642 53.230 54.840 0.053 0.000 0.836 116 L CB 0.234 42.345 42.059 0.087 0.000 1.105 116 L HN 0.594 nan 8.230 nan 0.000 0.477 117 P HA -0.241 nan 4.420 nan 0.000 0.218 117 P C 0.833 177.877 177.300 -0.427 0.000 1.150 117 P CA 1.761 64.712 63.100 -0.248 0.000 0.841 117 P CB 0.009 31.517 31.700 -0.320 0.000 0.784 118 H N -1.562 117.525 119.070 0.028 0.000 2.549 118 H HA 0.296 4.852 4.556 -0.000 0.000 0.279 118 H C 0.734 176.077 175.328 0.024 0.000 1.018 118 H CA -0.126 55.935 56.048 0.022 0.000 1.175 118 H CB 0.250 30.023 29.762 0.018 0.000 1.485 118 H HN 0.130 nan 8.280 nan 0.000 0.543 119 S N 1.485 117.231 115.700 0.076 0.000 2.589 119 S HA 0.266 4.736 4.470 -0.000 0.000 0.265 119 S C 0.739 175.369 174.600 0.049 0.000 1.342 119 S CA -0.326 57.915 58.200 0.068 0.000 1.005 119 S CB 1.095 64.329 63.200 0.056 0.000 0.909 119 S HN 0.280 nan 8.310 nan 0.000 0.555 120 R N 1.038 121.570 120.500 0.052 0.000 2.476 120 R HA 0.482 4.822 4.340 -0.000 0.000 0.305 120 R C -1.358 174.966 176.300 0.040 0.000 0.965 120 R CA -0.531 55.601 56.100 0.054 0.000 0.867 120 R CB 0.856 31.209 30.300 0.087 0.000 1.176 120 R HN 0.388 nan 8.270 nan 0.000 0.447 121 I N 3.001 123.573 120.570 0.003 0.000 2.498 121 I HA 0.466 4.636 4.170 -0.000 0.000 0.301 121 I C 0.340 176.395 176.117 -0.103 0.000 0.984 121 I CA -0.273 61.006 61.300 -0.035 0.000 1.204 121 I CB 1.246 39.225 38.000 -0.036 0.000 1.362 121 I HN 0.327 nan 8.210 nan 0.000 0.471 122 M N 7.569 127.077 119.600 -0.154 0.000 2.277 122 M HA 0.538 5.018 4.480 -0.000 0.000 0.282 122 M C -1.776 174.404 176.300 -0.199 0.000 1.074 122 M CA -0.492 54.625 55.300 -0.305 0.000 0.954 122 M CB 1.960 34.190 32.600 -0.618 0.000 1.672 122 M HN 0.584 nan 8.290 nan 0.000 0.471 123 I N 1.940 122.457 120.570 -0.088 0.000 2.740 123 I HA 0.798 4.968 4.170 -0.000 0.000 0.303 123 I C -0.780 175.392 176.117 0.092 0.000 1.044 123 I CA -0.548 60.760 61.300 0.014 0.000 1.064 123 I CB 2.387 40.438 38.000 0.085 0.000 1.249 123 I HN 0.966 nan 8.210 nan 0.000 0.433 124 H N 2.111 121.166 119.070 -0.025 0.000 3.054 124 H HA 0.504 5.060 4.556 -0.000 0.000 0.271 124 H C -1.703 173.602 175.328 -0.037 0.000 1.551 124 H CA -1.154 54.874 56.048 -0.034 0.000 1.196 124 H CB 1.148 30.878 29.762 -0.053 0.000 1.867 124 H HN 0.757 nan 8.280 nan 0.000 0.637 125 Q N 0.158 119.758 119.800 -0.333 0.000 2.248 125 Q HA 0.572 4.912 4.340 -0.000 0.000 0.263 125 Q C -2.903 172.699 176.000 -0.664 0.000 1.007 125 Q CA -2.218 53.365 55.803 -0.366 0.000 0.877 125 Q CB 2.030 30.643 28.738 -0.208 0.000 1.315 125 Q HN 0.309 nan 8.270 nan 0.000 0.454 126 P HA -0.016 nan 4.420 nan 0.000 0.267 126 P C -1.076 176.076 177.300 -0.247 0.000 1.201 126 P CA 0.283 63.224 63.100 -0.265 0.000 0.775 126 P CB 0.395 31.999 31.700 -0.159 0.000 0.854 127 L N 1.292 122.422 121.223 -0.155 0.000 2.354 127 L HA 0.862 5.202 4.340 -0.000 0.000 0.269 127 L C 0.802 177.639 176.870 -0.056 0.000 1.005 127 L CA -0.246 54.539 54.840 -0.091 0.000 0.819 127 L CB 2.222 44.260 42.059 -0.034 0.000 1.311 127 L HN 0.556 nan 8.230 nan 0.000 0.423 128 G N 0.291 109.066 108.800 -0.043 0.000 2.634 128 G HA2 0.738 4.698 3.960 -0.000 0.000 0.309 128 G HA3 0.738 4.698 3.960 -0.000 0.000 0.309 128 G C -1.519 173.367 174.900 -0.023 0.000 1.299 128 G CA -0.115 44.965 45.100 -0.032 0.000 0.798 128 G HN 0.860 nan 8.290 nan 0.000 0.490 129 G N -1.814 106.974 108.800 -0.020 0.000 2.703 129 G HA2 0.858 4.818 3.960 -0.000 0.000 0.294 129 G HA3 0.858 4.818 3.960 -0.000 0.000 0.294 129 G C -1.268 173.623 174.900 -0.014 0.000 1.451 129 G CA 0.497 45.589 45.100 -0.015 0.000 0.869 129 G HN 1.905 nan 8.290 nan 0.000 0.516 130 A N 0.663 123.476 122.820 -0.012 0.000 2.517 130 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 130 A C -0.815 176.764 177.584 -0.009 0.000 1.050 130 A CA -0.564 51.466 52.037 -0.011 0.000 0.694 130 A CB 1.810 20.802 19.000 -0.013 0.000 1.277 130 A HN 0.683 nan 8.150 nan 0.000 0.400 131 Q N 0.228 120.023 119.800 -0.008 0.000 2.456 131 Q HA 0.730 5.070 4.340 -0.000 0.000 0.283 131 Q C 0.116 176.112 176.000 -0.006 0.000 1.084 131 Q CA -0.361 55.438 55.803 -0.006 0.000 0.801 131 Q CB 2.634 31.369 28.738 -0.005 0.000 1.434 131 Q HN 2.305 nan 8.270 nan 0.000 0.419 132 G N 0.584 109.381 108.800 -0.005 0.000 2.428 132 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.202 132 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.202 132 G C -1.026 173.871 174.900 -0.005 0.000 1.247 132 G CA -0.943 44.154 45.100 -0.005 0.000 1.020 132 G HN 0.518 nan 8.290 nan 0.000 0.529 133 Q N 0.012 119.809 119.800 -0.005 0.000 2.414 133 Q HA 0.375 4.715 4.340 -0.000 0.000 0.288 133 Q C 1.844 177.841 176.000 -0.006 0.000 1.086 133 Q CA 0.371 56.171 55.803 -0.005 0.000 0.943 133 Q CB 0.656 29.391 28.738 -0.005 0.000 1.282 133 Q HN 1.392 nan 8.270 nan 0.000 0.438 134 A N 2.106 124.923 122.820 -0.005 0.000 2.024 134 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 134 A C 2.119 179.699 177.584 -0.006 0.000 1.164 134 A CA 1.865 53.898 52.037 -0.006 0.000 0.643 134 A CB -0.284 18.713 19.000 -0.005 0.000 0.806 134 A HN 0.694 nan 8.150 nan 0.000 0.451 135 S N 0.021 115.717 115.700 -0.006 0.000 2.368 135 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 135 S C 1.529 176.125 174.600 -0.007 0.000 1.029 135 S CA 1.315 59.511 58.200 -0.006 0.000 0.988 135 S CB -0.321 62.876 63.200 -0.006 0.000 0.838 135 S HN 0.663 nan 8.310 nan 0.000 0.462 136 D N 1.164 121.560 120.400 -0.007 0.000 2.224 136 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 136 D C 1.825 178.120 176.300 -0.009 0.000 0.965 136 D CA 0.562 54.557 54.000 -0.008 0.000 0.852 136 D CB -0.132 40.664 40.800 -0.007 0.000 0.947 136 D HN 0.287 nan 8.370 nan 0.000 0.494 137 I N 1.502 122.066 120.570 -0.009 0.000 2.179 137 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 137 I C 2.484 178.594 176.117 -0.012 0.000 1.088 137 I CA 1.034 62.328 61.300 -0.010 0.000 1.357 137 I CB -0.943 37.051 38.000 -0.010 0.000 1.051 137 I HN 0.094 nan 8.210 nan 0.000 0.409 138 E N 1.077 121.270 120.200 -0.011 0.000 2.077 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 138 E C 2.309 178.902 176.600 -0.012 0.000 0.989 138 E CA 1.120 57.514 56.400 -0.011 0.000 0.800 138 E CB 0.177 29.871 29.700 -0.010 0.000 0.746 138 E HN 0.235 nan 8.360 nan 0.000 0.452 139 I N 1.509 122.072 120.570 -0.011 0.000 2.099 139 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 139 I C 2.554 178.663 176.117 -0.014 0.000 1.066 139 I CA 1.427 62.721 61.300 -0.012 0.000 1.324 139 I CB -1.118 36.876 38.000 -0.010 0.000 1.037 139 I HN 0.292 nan 8.210 nan 0.000 0.401 140 I N 0.055 120.616 120.570 -0.015 0.000 2.361 140 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 140 I C 2.771 178.876 176.117 -0.021 0.000 1.133 140 I CA 1.271 62.561 61.300 -0.017 0.000 1.413 140 I CB -0.416 37.575 38.000 -0.016 0.000 1.073 140 I HN 0.222 nan 8.210 nan 0.000 0.424 141 S N 1.056 116.744 115.700 -0.020 0.000 2.371 141 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 141 S C 1.866 176.452 174.600 -0.024 0.000 1.029 141 S CA 1.324 59.510 58.200 -0.023 0.000 0.978 141 S CB -0.204 62.984 63.200 -0.019 0.000 0.833 141 S HN 0.411 nan 8.310 nan 0.000 0.466 142 N N 1.216 119.904 118.700 -0.020 0.000 2.188 142 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 142 N C 1.742 177.239 175.510 -0.022 0.000 1.018 142 N CA 1.333 54.371 53.050 -0.020 0.000 0.858 142 N CB -0.526 37.952 38.487 -0.015 0.000 0.989 142 N HN 0.545 nan 8.380 nan 0.000 0.426 143 E N 1.044 121.231 120.200 -0.023 0.000 2.107 143 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 143 E C 1.803 178.383 176.600 -0.033 0.000 0.982 143 E CA 0.465 56.850 56.400 -0.025 0.000 0.809 143 E CB -0.310 29.377 29.700 -0.022 0.000 0.756 143 E HN 0.231 nan 8.360 nan 0.000 0.459 144 I N -0.023 120.524 120.570 -0.037 0.000 2.315 144 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 144 I C 1.895 177.979 176.117 -0.054 0.000 1.117 144 I CA 1.092 62.362 61.300 -0.049 0.000 1.404 144 I CB -0.106 37.864 38.000 -0.050 0.000 1.071 144 I HN 0.204 nan 8.210 nan 0.000 0.419 145 L N 0.056 121.253 121.223 -0.044 0.000 2.141 145 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 145 L C 2.735 179.582 176.870 -0.038 0.000 1.094 145 L CA 1.151 55.966 54.840 -0.042 0.000 0.763 145 L CB -0.637 41.403 42.059 -0.032 0.000 0.908 145 L HN 0.251 nan 8.230 nan 0.000 0.437 146 R N 0.639 121.119 120.500 -0.033 0.000 2.066 146 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 146 R C 2.311 178.590 176.300 -0.034 0.000 1.131 146 R CA 1.344 57.428 56.100 -0.027 0.000 0.955 146 R CB -0.270 30.017 30.300 -0.021 0.000 0.851 146 R HN 0.314 nan 8.270 nan 0.000 0.432 147 L N 0.988 122.183 121.223 -0.046 0.000 2.131 147 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 147 L C 2.740 179.560 176.870 -0.083 0.000 1.092 147 L CA 1.496 56.296 54.840 -0.066 0.000 0.759 147 L CB -0.346 41.667 42.059 -0.077 0.000 0.903 147 L HN 0.265 nan 8.230 nan 0.000 0.435 148 K N 0.087 120.442 120.400 -0.075 0.000 2.103 148 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 148 K C 2.047 178.617 176.600 -0.050 0.000 1.052 148 K CA 1.204 57.444 56.287 -0.077 0.000 0.945 148 K CB -0.185 32.270 32.500 -0.076 0.000 0.722 148 K HN 0.278 nan 8.250 nan 0.000 0.443 149 G N 1.726 110.504 108.800 -0.036 0.000 2.402 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 149 G C 1.378 176.274 174.900 -0.006 0.000 1.162 149 G CA 0.751 45.840 45.100 -0.019 0.000 0.777 149 G HN 0.292 nan 8.290 nan 0.000 0.539 150 L N 0.558 121.775 121.223 -0.009 0.000 1.976 150 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 150 L C 2.845 179.736 176.870 0.034 0.000 1.071 150 L CA 1.860 56.708 54.840 0.012 0.000 0.746 150 L CB -0.645 41.418 42.059 0.007 0.000 0.890 150 L HN 0.246 nan 8.230 nan 0.000 0.432 151 M N -0.520 119.074 119.600 -0.010 0.000 2.117 151 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 151 M C 1.997 178.377 176.300 0.134 0.000 1.065 151 M CA 1.560 56.890 55.300 0.050 0.000 1.114 151 M CB -0.638 31.799 32.600 -0.271 0.000 1.361 151 M HN 0.337 nan 8.290 nan 0.000 0.408 152 N N 0.169 118.898 118.700 0.049 0.000 2.137 152 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 152 N C 1.845 177.387 175.510 0.052 0.000 1.017 152 N CA 1.670 54.750 53.050 0.050 0.000 0.859 152 N CB -0.438 38.055 38.487 0.009 0.000 1.002 152 N HN 0.284 nan 8.380 nan 0.000 0.428 153 S N 0.484 116.211 115.700 0.045 0.000 2.368 153 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 153 S C 1.977 176.601 174.600 0.040 0.000 1.030 153 S CA 0.546 58.767 58.200 0.035 0.000 0.999 153 S CB -0.136 63.083 63.200 0.032 0.000 0.844 153 S HN 0.250 nan 8.310 nan 0.000 0.459 154 I N 1.317 121.930 120.570 0.071 0.000 2.394 154 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 154 I C 1.795 177.891 176.117 -0.035 0.000 1.136 154 I CA 0.568 61.883 61.300 0.024 0.000 1.425 154 I CB -0.215 37.810 38.000 0.042 0.000 1.079 154 I HN 0.319 nan 8.210 nan 0.000 0.425 155 L N 0.510 121.758 121.223 0.040 0.000 2.376 155 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 155 L C 2.653 179.529 176.870 0.011 0.000 1.133 155 L CA 1.490 56.343 54.840 0.022 0.000 0.816 155 L CB -1.515 40.609 42.059 0.108 0.000 0.933 155 L HN 0.206 nan 8.230 nan 0.000 0.449 156 A N -1.121 121.703 122.820 0.006 0.000 1.874 156 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 156 A C 2.126 179.692 177.584 -0.029 0.000 1.189 156 A CA 0.619 52.648 52.037 -0.014 0.000 0.615 156 A CB -0.236 18.758 19.000 -0.010 0.000 0.830 156 A HN 0.354 nan 8.150 nan 0.000 0.443 157 Q N -0.185 119.602 119.800 -0.022 0.000 2.224 157 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 157 Q C 1.512 177.490 176.000 -0.037 0.000 0.970 157 Q CA 1.406 57.196 55.803 -0.023 0.000 0.865 157 Q CB -0.234 28.502 28.738 -0.004 0.000 0.922 157 Q HN 0.621 nan 8.270 nan 0.000 0.445 158 N N -0.018 118.648 118.700 -0.057 0.000 2.207 158 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 158 N C 1.799 177.274 175.510 -0.059 0.000 1.020 158 N CA 1.612 54.618 53.050 -0.073 0.000 0.858 158 N CB -0.106 38.303 38.487 -0.129 0.000 0.991 158 N HN 0.204 nan 8.380 nan 0.000 0.427 159 S N -1.981 113.690 115.700 -0.048 0.000 2.483 159 S HA 0.307 4.777 4.470 -0.000 0.000 0.221 159 S C 1.508 176.054 174.600 -0.090 0.000 1.030 159 S CA 0.664 58.833 58.200 -0.052 0.000 0.925 159 S CB 0.519 63.707 63.200 -0.020 0.000 0.795 159 S HN 0.387 nan 8.310 nan 0.000 0.511 160 G N 0.537 109.287 108.800 -0.084 0.000 2.179 160 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 160 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 160 G C -0.079 174.753 174.900 -0.114 0.000 0.990 160 G CA -0.119 44.929 45.100 -0.088 0.000 0.646 160 G HN 0.474 nan 8.290 nan 0.000 0.517 161 Q N 1.124 120.836 119.800 -0.146 0.000 2.417 161 Q HA 0.522 4.862 4.340 -0.000 0.000 0.241 161 Q C 0.994 176.937 176.000 -0.094 0.000 1.008 161 Q CA 0.579 56.280 55.803 -0.170 0.000 0.901 161 Q CB 1.326 29.927 28.738 -0.227 0.000 1.259 161 Q HN 0.803 nan 8.270 nan 0.000 0.489 162 S N 0.201 115.852 115.700 -0.083 0.000 2.617 162 S HA 0.265 4.735 4.470 -0.000 0.000 0.269 162 S C 1.474 176.051 174.600 -0.038 0.000 1.292 162 S CA -0.700 57.469 58.200 -0.052 0.000 1.010 162 S CB 0.564 63.736 63.200 -0.046 0.000 0.944 162 S HN 0.593 nan 8.310 nan 0.000 0.536 163 L N 0.619 121.826 121.223 -0.026 0.000 2.043 163 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 163 L C 2.635 179.493 176.870 -0.021 0.000 1.075 163 L CA 1.812 56.642 54.840 -0.018 0.000 0.752 163 L CB -0.793 41.258 42.059 -0.013 0.000 0.891 163 L HN 0.692 nan 8.230 nan 0.000 0.432 164 E N -0.575 119.610 120.200 -0.024 0.000 2.047 164 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 164 E C 2.021 178.602 176.600 -0.032 0.000 0.987 164 E CA 0.840 57.224 56.400 -0.025 0.000 0.799 164 E CB -0.243 29.444 29.700 -0.023 0.000 0.752 164 E HN 0.281 nan 8.360 nan 0.000 0.449 165 Q N 0.525 120.303 119.800 -0.038 0.000 2.030 165 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 165 Q C 1.968 177.941 176.000 -0.045 0.000 0.986 165 Q CA 1.414 57.191 55.803 -0.044 0.000 0.843 165 Q CB -0.359 28.343 28.738 -0.061 0.000 0.904 165 Q HN 0.216 nan 8.270 nan 0.000 0.420 166 I N 0.529 121.082 120.570 -0.028 0.000 2.118 166 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 166 I C 2.230 178.317 176.117 -0.049 0.000 1.070 166 I CA 1.693 62.983 61.300 -0.016 0.000 1.327 166 I CB -1.883 36.125 38.000 0.014 0.000 1.034 166 I HN 0.340 nan 8.210 nan 0.000 0.405 167 A N 0.582 123.380 122.820 -0.037 0.000 1.917 167 A HA -0.291 4.028 4.320 -0.000 0.000 0.219 167 A C 2.474 180.027 177.584 -0.051 0.000 1.182 167 A CA 2.316 54.330 52.037 -0.039 0.000 0.633 167 A CB -0.721 18.262 19.000 -0.029 0.000 0.819 167 A HN 0.478 nan 8.150 nan 0.000 0.448 168 K N -0.891 119.476 120.400 -0.056 0.000 2.097 168 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 168 K C 0.845 177.390 176.600 -0.092 0.000 1.049 168 K CA 1.717 57.971 56.287 -0.056 0.000 0.933 168 K CB -0.174 32.299 32.500 -0.045 0.000 0.717 168 K HN 0.412 nan 8.250 nan 0.000 0.442 169 D N -0.257 120.034 120.400 -0.182 0.000 2.305 169 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 169 D C 1.466 177.604 176.300 -0.271 0.000 0.974 169 D CA 1.244 55.014 54.000 -0.383 0.000 0.871 169 D CB 0.426 40.693 40.800 -0.888 0.000 0.947 169 D HN 0.422 nan 8.370 nan 0.000 0.516 170 T N -2.049 112.421 114.554 -0.139 0.000 3.086 170 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 170 T C 1.376 176.069 174.700 -0.012 0.000 1.074 170 T CA 0.011 62.089 62.100 -0.036 0.000 0.988 170 T CB 0.497 69.357 68.868 -0.013 0.000 0.988 170 T HN -0.217 nan 8.240 nan 0.000 0.530 171 D N 2.087 122.472 120.400 -0.025 0.000 2.126 171 D HA -0.106 4.534 4.640 -0.000 0.000 0.190 171 D C 1.018 177.320 176.300 0.003 0.000 1.001 171 D CA 1.339 55.328 54.000 -0.017 0.000 0.841 171 D CB 0.179 40.972 40.800 -0.011 0.000 0.949 171 D HN 0.452 nan 8.370 nan 0.000 0.446 172 R N -0.272 120.250 120.500 0.038 0.000 2.892 172 R HA 0.292 4.632 4.340 -0.000 0.000 0.265 172 R C -0.963 175.399 176.300 0.103 0.000 1.025 172 R CA -0.921 55.219 56.100 0.066 0.000 0.982 172 R CB 0.954 31.298 30.300 0.073 0.000 1.185 172 R HN -0.023 nan 8.270 nan 0.000 0.484 173 D N 1.555 122.016 120.400 0.102 0.000 2.581 173 D HA -0.107 4.533 4.640 -0.000 0.000 0.238 173 D C -0.888 175.452 176.300 0.066 0.000 1.145 173 D CA 0.988 55.008 54.000 0.034 0.000 0.866 173 D CB 0.061 40.855 40.800 -0.009 0.000 1.151 173 D HN 0.168 nan 8.370 nan 0.000 0.500 174 F N 4.289 124.129 119.950 -0.184 0.000 2.308 174 F HA 0.268 4.795 4.527 -0.000 0.000 0.370 174 F C -1.072 174.586 175.800 -0.237 0.000 1.100 174 F CA -0.916 56.993 58.000 -0.150 0.000 1.108 174 F CB 0.043 38.950 39.000 -0.154 0.000 1.293 174 F HN 0.188 nan 8.300 nan 0.000 0.478 175 Y N 6.927 126.977 120.300 -0.416 0.000 2.313 175 Y HA 0.540 5.090 4.550 -0.000 0.000 0.332 175 Y C 0.342 175.926 175.900 -0.525 0.000 1.071 175 Y CA -0.467 57.414 58.100 -0.364 0.000 1.169 175 Y CB 1.208 39.547 38.460 -0.202 0.000 1.192 175 Y HN 0.564 nan 8.280 nan 0.000 0.487 176 M N 0.788 120.245 119.600 -0.239 0.000 2.520 176 M HA 0.632 5.112 4.480 -0.000 0.000 0.283 176 M C -0.866 175.380 176.300 -0.090 0.000 1.237 176 M CA -1.008 54.152 55.300 -0.232 0.000 0.885 176 M CB 2.073 34.459 32.600 -0.356 0.000 1.727 176 M HN 0.482 nan 8.290 nan 0.000 0.468 177 S N 1.470 117.134 115.700 -0.061 0.000 2.634 177 S HA 0.633 5.103 4.470 -0.000 0.000 0.261 177 S C 1.163 175.750 174.600 -0.022 0.000 1.271 177 S CA -0.103 58.080 58.200 -0.029 0.000 0.985 177 S CB 1.074 64.258 63.200 -0.027 0.000 0.968 177 S HN 0.979 nan 8.310 nan 0.000 0.568 178 A N 1.099 123.909 122.820 -0.018 0.000 1.865 178 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 178 A C 2.223 179.808 177.584 0.002 0.000 1.191 178 A CA 1.930 53.963 52.037 -0.007 0.000 0.623 178 A CB -1.137 17.852 19.000 -0.018 0.000 0.826 178 A HN 0.905 nan 8.150 nan 0.000 0.444 179 K N -0.427 119.968 120.400 -0.009 0.000 2.001 179 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 179 K C 2.020 178.637 176.600 0.028 0.000 1.050 179 K CA 2.017 58.307 56.287 0.006 0.000 0.934 179 K CB -0.246 32.251 32.500 -0.005 0.000 0.718 179 K HN 0.676 nan 8.250 nan 0.000 0.443 180 E N -0.224 119.990 120.200 0.023 0.000 2.160 180 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 180 E C 1.886 178.547 176.600 0.102 0.000 0.991 180 E CA 1.061 57.492 56.400 0.051 0.000 0.810 180 E CB -0.115 29.586 29.700 0.002 0.000 0.742 180 E HN 0.374 nan 8.360 nan 0.000 0.466 181 A N 1.894 124.752 122.820 0.063 0.000 1.968 181 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 181 A C 2.133 179.789 177.584 0.121 0.000 1.169 181 A CA 1.179 53.274 52.037 0.097 0.000 0.638 181 A CB -0.233 18.789 19.000 0.036 0.000 0.812 181 A HN -0.013 nan 8.150 nan 0.000 0.446 182 K N 0.495 120.939 120.400 0.073 0.000 2.062 182 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 182 K C 1.773 178.411 176.600 0.064 0.000 1.051 182 K CA 1.806 58.123 56.287 0.050 0.000 0.941 182 K CB -0.348 32.172 32.500 0.033 0.000 0.719 182 K HN 0.597 nan 8.250 nan 0.000 0.440 183 E N -0.751 119.500 120.200 0.084 0.000 2.110 183 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 183 E C 1.677 178.348 176.600 0.118 0.000 0.988 183 E CA 0.917 57.368 56.400 0.086 0.000 0.804 183 E CB -0.155 29.602 29.700 0.095 0.000 0.745 183 E HN 0.346 nan 8.360 nan 0.000 0.458 184 Y N -0.388 119.938 120.300 0.043 0.000 2.516 184 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 184 Y C 1.326 177.242 175.900 0.027 0.000 1.131 184 Y CA 1.398 59.534 58.100 0.060 0.000 1.281 184 Y CB 0.498 39.029 38.460 0.119 0.000 1.013 184 Y HN 0.221 nan 8.280 nan 0.000 0.554 185 G N -0.834 108.016 108.800 0.084 0.000 2.141 185 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 185 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 185 G C 0.666 175.591 174.900 0.042 0.000 0.984 185 G CA 0.400 45.505 45.100 0.008 0.000 0.660 185 G HN 0.291 nan 8.290 nan 0.000 0.525 186 L N 0.498 121.793 121.223 0.120 0.000 2.270 186 L HA 0.475 4.815 4.340 -0.000 0.000 0.210 186 L C 1.648 178.516 176.870 -0.002 0.000 1.104 186 L CA 1.653 56.542 54.840 0.082 0.000 0.804 186 L CB -0.265 41.871 42.059 0.129 0.000 0.937 186 L HN 0.686 nan 8.230 nan 0.000 0.450 187 I N -6.275 114.290 120.570 -0.008 0.000 2.969 187 I HA 0.397 4.567 4.170 -0.000 0.000 0.307 187 I C 0.164 176.236 176.117 -0.075 0.000 1.149 187 I CA -0.771 60.489 61.300 -0.067 0.000 1.008 187 I CB 1.813 39.784 38.000 -0.049 0.000 1.232 187 I HN -0.269 nan 8.210 nan 0.000 0.435 188 D N 1.633 121.944 120.400 -0.149 0.000 2.144 188 D HA 0.052 4.692 4.640 -0.000 0.000 0.207 188 D C 0.254 176.526 176.300 -0.046 0.000 0.970 188 D CA 1.361 55.289 54.000 -0.120 0.000 0.853 188 D CB 0.450 41.130 40.800 -0.200 0.000 1.007 188 D HN 0.488 nan 8.370 nan 0.000 0.469 189 K N 0.370 120.759 120.400 -0.018 0.000 2.508 189 K HA 0.408 4.728 4.320 -0.000 0.000 0.260 189 K C -1.591 175.127 176.600 0.197 0.000 0.949 189 K CA -0.564 55.800 56.287 0.129 0.000 0.834 189 K CB 2.955 35.602 32.500 0.245 0.000 1.365 189 K HN -0.288 nan 8.250 nan 0.000 0.437 190 V N 4.895 124.886 119.914 0.129 0.000 2.383 190 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 190 V C 0.837 176.982 176.094 0.086 0.000 1.036 190 V CA -0.569 61.789 62.300 0.096 0.000 0.889 190 V CB 1.207 33.050 31.823 0.033 0.000 0.985 190 V HN 0.725 nan 8.190 nan 0.000 0.459 191 L N 3.912 125.178 121.223 0.071 0.000 3.062 191 L HA 0.018 4.357 4.340 -0.000 0.000 0.264 191 L C 1.353 178.222 176.870 -0.002 0.000 1.242 191 L CA 0.066 54.903 54.840 -0.005 0.000 1.072 191 L CB -0.877 41.142 42.059 -0.066 0.000 1.420 191 L HN 0.740 nan 8.230 nan 0.000 0.412 192 Q N 0.000 119.804 119.800 0.007 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 192 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481