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 2zl4_1_E DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.276 176.300 -0.039 0.000 2.045 20 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 20 D CB 0.000 40.817 40.800 0.028 0.000 0.688 21 I N 3.100 123.600 120.570 -0.117 0.000 2.142 21 I HA -0.118 4.052 4.170 -0.000 0.000 0.240 21 I C 1.262 177.281 176.117 -0.164 0.000 1.078 21 I CA 1.622 62.800 61.300 -0.204 0.000 1.343 21 I CB -0.361 37.410 38.000 -0.382 0.000 1.046 21 I HN 0.617 nan 8.210 nan 0.000 0.405 22 Y N 0.558 120.846 120.300 -0.020 0.000 2.274 22 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 22 Y C 2.792 178.684 175.900 -0.013 0.000 1.145 22 Y CA 1.463 59.551 58.100 -0.019 0.000 1.203 22 Y CB -1.190 37.260 38.460 -0.017 0.000 0.984 22 Y HN 0.173 nan 8.280 nan 0.000 0.533 23 S N -0.391 115.382 115.700 0.122 0.000 2.357 23 S HA -0.149 4.321 4.470 -0.000 0.000 0.221 23 S C 2.183 176.815 174.600 0.054 0.000 1.031 23 S CA 0.812 59.051 58.200 0.065 0.000 0.982 23 S CB -0.215 63.003 63.200 0.030 0.000 0.853 23 S HN 0.307 nan 8.310 nan 0.000 0.458 24 R N 1.499 122.016 120.500 0.029 0.000 2.127 24 R HA 0.005 4.345 4.340 -0.000 0.000 0.238 24 R C 1.969 178.291 176.300 0.035 0.000 1.134 24 R CA 1.124 57.238 56.100 0.024 0.000 0.975 24 R CB -0.809 29.489 30.300 -0.003 0.000 0.865 24 R HN 0.422 nan 8.270 nan 0.000 0.447 25 L N 0.447 121.692 121.223 0.036 0.000 2.141 25 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 25 L C 2.401 179.319 176.870 0.079 0.000 1.094 25 L CA 0.426 55.291 54.840 0.042 0.000 0.763 25 L CB -0.427 41.651 42.059 0.032 0.000 0.908 25 L HN 0.158 nan 8.230 nan 0.000 0.437 26 L N 0.465 121.750 121.223 0.103 0.000 2.275 26 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 26 L C 2.312 179.282 176.870 0.168 0.000 1.119 26 L CA 1.645 56.571 54.840 0.143 0.000 0.790 26 L CB -0.593 41.548 42.059 0.136 0.000 0.919 26 L HN 0.108 nan 8.230 nan 0.000 0.443 27 K N -1.065 119.414 120.400 0.131 0.000 2.504 27 K HA -0.086 4.234 4.320 -0.000 0.000 0.195 27 K C 0.629 177.280 176.600 0.085 0.000 1.036 27 K CA 0.924 57.283 56.287 0.120 0.000 0.984 27 K CB 0.064 32.618 32.500 0.090 0.000 0.788 27 K HN 0.370 nan 8.250 nan 0.000 0.488 28 D N 0.567 121.015 120.400 0.081 0.000 2.402 28 D HA 0.091 4.731 4.640 -0.000 0.000 0.216 28 D C -0.442 175.908 176.300 0.084 0.000 1.128 28 D CA 0.022 54.063 54.000 0.067 0.000 0.833 28 D CB 0.491 41.324 40.800 0.055 0.000 0.971 28 D HN 0.140 nan 8.370 nan 0.000 0.503 29 R N 0.155 120.715 120.500 0.100 0.000 3.656 29 R HA -0.154 4.186 4.340 -0.000 0.000 0.297 29 R C -0.205 176.178 176.300 0.139 0.000 1.166 29 R CA 0.480 56.645 56.100 0.109 0.000 0.799 29 R CB -2.142 28.204 30.300 0.077 0.000 1.285 29 R HN 0.275 nan 8.270 nan 0.000 0.477 30 I N 0.815 121.472 120.570 0.145 0.000 2.339 30 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 30 I C 0.145 176.361 176.117 0.164 0.000 0.994 30 I CA -0.781 60.626 61.300 0.178 0.000 1.191 30 I CB 1.842 39.905 38.000 0.105 0.000 1.343 30 I HN -0.129 nan 8.210 nan 0.000 0.458 31 V N 8.324 128.361 119.914 0.204 0.000 2.604 31 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 31 V C -0.804 175.397 176.094 0.178 0.000 1.043 31 V CA -0.507 61.888 62.300 0.157 0.000 0.888 31 V CB 2.138 34.042 31.823 0.135 0.000 0.995 31 V HN 0.520 nan 8.190 nan 0.000 0.429 32 L N 7.018 128.302 121.223 0.103 0.000 2.294 32 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 32 L C -0.830 176.065 176.870 0.041 0.000 1.015 32 L CA -0.670 54.226 54.840 0.094 0.000 0.831 32 L CB 1.599 43.692 42.059 0.056 0.000 1.217 32 L HN 0.507 nan 8.230 nan 0.000 0.420 33 L N 3.572 124.841 121.223 0.078 0.000 2.270 33 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 33 L C -0.084 176.811 176.870 0.042 0.000 1.059 33 L CA 0.450 55.317 54.840 0.046 0.000 0.839 33 L CB 1.030 43.125 42.059 0.060 0.000 1.221 33 L HN 0.524 nan 8.230 nan 0.000 0.431 34 S N 3.598 119.304 115.700 0.009 0.000 2.503 34 S HA 0.915 5.385 4.470 -0.000 0.000 0.301 34 S C 0.031 174.634 174.600 0.005 0.000 1.087 34 S CA 0.314 58.523 58.200 0.015 0.000 1.042 34 S CB 0.919 64.123 63.200 0.007 0.000 1.043 34 S HN 1.550 nan 8.310 nan 0.000 0.489 35 G N 3.359 112.169 108.800 0.016 0.000 2.725 35 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.220 35 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.220 35 G C -0.800 174.109 174.900 0.013 0.000 1.357 35 G CA -0.475 44.633 45.100 0.013 0.000 0.866 35 G HN 0.830 nan 8.290 nan 0.000 0.548 36 E N -0.660 119.547 120.200 0.012 0.000 2.415 36 E HA 0.325 4.675 4.350 -0.000 0.000 0.262 36 E C 0.427 177.033 176.600 0.010 0.000 1.038 36 E CA 0.152 56.560 56.400 0.013 0.000 0.921 36 E CB 0.656 30.363 29.700 0.013 0.000 0.950 36 E HN 0.421 nan 8.360 nan 0.000 0.438 37 I N 3.519 124.096 120.570 0.012 0.000 2.331 37 I HA 0.177 4.346 4.170 -0.000 0.000 0.292 37 I C -0.126 175.996 176.117 0.009 0.000 0.998 37 I CA -0.422 60.886 61.300 0.013 0.000 1.267 37 I CB 0.581 38.593 38.000 0.019 0.000 1.386 37 I HN 0.567 nan 8.210 nan 0.000 0.476 38 N N 2.812 121.517 118.700 0.008 0.000 2.972 38 N HA 0.273 5.013 4.740 -0.000 0.000 0.262 38 N C -0.126 175.388 175.510 0.005 0.000 1.478 38 N CA -0.784 52.269 53.050 0.004 0.000 0.841 38 N CB 0.461 38.949 38.487 0.002 0.000 1.512 38 N HN 0.220 nan 8.380 nan 0.000 0.548 39 D N -0.280 120.121 120.400 0.003 0.000 2.123 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 39 D C 1.397 177.699 176.300 0.004 0.000 0.992 39 D CA 1.501 55.503 54.000 0.004 0.000 0.833 39 D CB -0.293 40.508 40.800 0.001 0.000 0.954 39 D HN 0.484 nan 8.370 nan 0.000 0.455 40 S N -0.292 115.408 115.700 0.000 0.000 2.353 40 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 40 S C 2.202 176.800 174.600 -0.003 0.000 1.035 40 S CA 1.088 59.287 58.200 -0.003 0.000 1.025 40 S CB -0.283 62.914 63.200 -0.005 0.000 0.902 40 S HN 0.045 nan 8.310 nan 0.000 0.440 41 V N 1.978 121.891 119.914 -0.003 0.000 2.295 41 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 41 V C 2.716 178.814 176.094 0.008 0.000 1.049 41 V CA 1.803 64.101 62.300 -0.004 0.000 1.024 41 V CB -1.285 30.537 31.823 -0.002 0.000 0.648 41 V HN 0.590 nan 8.190 nan 0.000 0.447 42 A N -0.678 122.152 122.820 0.016 0.000 1.978 42 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 42 A C 2.555 180.155 177.584 0.026 0.000 1.170 42 A CA 2.246 54.300 52.037 0.028 0.000 0.636 42 A CB -0.704 18.313 19.000 0.029 0.000 0.810 42 A HN 0.506 nan 8.150 nan 0.000 0.448 43 S N -0.832 114.878 115.700 0.016 0.000 2.368 43 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 43 S C 2.311 176.921 174.600 0.016 0.000 1.029 43 S CA 1.824 60.034 58.200 0.016 0.000 0.988 43 S CB -0.423 62.781 63.200 0.008 0.000 0.838 43 S HN 0.628 nan 8.310 nan 0.000 0.462 44 S N 0.525 116.229 115.700 0.006 0.000 2.383 44 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 44 S C 1.808 176.415 174.600 0.011 0.000 1.026 44 S CA 1.126 59.324 58.200 -0.003 0.000 0.981 44 S CB -0.420 62.767 63.200 -0.023 0.000 0.818 44 S HN 0.524 nan 8.310 nan 0.000 0.472 45 I N 1.422 122.006 120.570 0.024 0.000 2.286 45 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 45 I C 2.410 178.566 176.117 0.064 0.000 1.104 45 I CA 0.842 62.168 61.300 0.044 0.000 1.397 45 I CB -1.562 36.468 38.000 0.051 0.000 1.072 45 I HN 0.193 nan 8.210 nan 0.000 0.417 46 V N 1.609 121.560 119.914 0.062 0.000 2.343 46 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 46 V C 2.859 179.005 176.094 0.087 0.000 1.051 46 V CA 1.726 64.071 62.300 0.075 0.000 1.036 46 V CB -1.138 30.722 31.823 0.062 0.000 0.654 46 V HN 0.439 nan 8.190 nan 0.000 0.451 47 A N -0.877 121.985 122.820 0.069 0.000 1.933 47 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 47 A C 2.190 179.842 177.584 0.115 0.000 1.175 47 A CA 1.889 53.972 52.037 0.076 0.000 0.628 47 A CB -0.412 18.610 19.000 0.036 0.000 0.814 47 A HN 0.637 nan 8.150 nan 0.000 0.444 48 Q N -0.612 119.249 119.800 0.102 0.000 2.123 48 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 48 Q C 2.044 178.164 176.000 0.201 0.000 0.966 48 Q CA 1.158 57.051 55.803 0.150 0.000 0.845 48 Q CB -0.237 28.562 28.738 0.101 0.000 0.907 48 Q HN 0.682 nan 8.270 nan 0.000 0.439 49 L N 0.265 121.575 121.223 0.144 0.000 2.093 49 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 49 L C 2.251 179.191 176.870 0.117 0.000 1.085 49 L CA 0.829 55.743 54.840 0.122 0.000 0.755 49 L CB -0.379 41.742 42.059 0.104 0.000 0.904 49 L HN 0.240 nan 8.230 nan 0.000 0.435 50 L N -1.212 120.093 121.223 0.136 0.000 2.046 50 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 50 L C 2.590 179.536 176.870 0.127 0.000 1.077 50 L CA 1.227 56.140 54.840 0.121 0.000 0.747 50 L CB -0.621 41.519 42.059 0.136 0.000 0.896 50 L HN 0.164 nan 8.230 nan 0.000 0.432 51 F N 1.042 121.011 119.950 0.032 0.000 2.046 51 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 51 F C 2.250 178.063 175.800 0.022 0.000 1.123 51 F CA 1.648 59.663 58.000 0.026 0.000 1.199 51 F CB -0.420 38.597 39.000 0.028 0.000 0.972 51 F HN -0.146 nan 8.300 nan 0.000 0.474 52 L N 0.206 121.396 121.223 -0.055 0.000 2.081 52 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 52 L C 2.555 179.324 176.870 -0.168 0.000 1.080 52 L CA 2.065 56.806 54.840 -0.166 0.000 0.754 52 L CB -0.950 41.128 42.059 0.032 0.000 0.893 52 L HN 0.349 nan 8.230 nan 0.000 0.433 53 E N 0.425 120.571 120.200 -0.089 0.000 2.106 53 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 53 E C 2.201 178.726 176.600 -0.124 0.000 0.984 53 E CA 1.071 57.419 56.400 -0.088 0.000 0.806 53 E CB 0.031 29.694 29.700 -0.062 0.000 0.750 53 E HN 0.456 nan 8.360 nan 0.000 0.458 54 A N 0.712 123.441 122.820 -0.152 0.000 1.969 54 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 54 A C 1.972 179.427 177.584 -0.214 0.000 1.169 54 A CA 1.608 53.552 52.037 -0.154 0.000 0.635 54 A CB -0.378 18.551 19.000 -0.119 0.000 0.810 54 A HN 0.337 nan 8.150 nan 0.000 0.445 55 E N -0.965 119.028 120.200 -0.345 0.000 2.230 55 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 55 E C -0.551 175.942 176.600 -0.178 0.000 0.987 55 E CA 0.760 56.969 56.400 -0.318 0.000 0.841 55 E CB 0.349 29.752 29.700 -0.495 0.000 0.783 55 E HN 0.394 nan 8.360 nan 0.000 0.481 56 D N -1.577 118.733 120.400 -0.150 0.000 2.301 56 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 56 D C -2.534 173.719 176.300 -0.078 0.000 1.300 56 D CA -0.900 53.044 54.000 -0.093 0.000 0.899 56 D CB 1.464 42.221 40.800 -0.073 0.000 1.597 56 D HN -0.087 nan 8.370 nan 0.000 0.538 57 P HA 0.143 nan 4.420 nan 0.000 0.253 57 P C 0.422 177.693 177.300 -0.049 0.000 1.260 57 P CA 0.382 63.443 63.100 -0.065 0.000 0.800 57 P CB 0.760 32.416 31.700 -0.074 0.000 1.162 58 E N -0.047 120.129 120.200 -0.040 0.000 2.288 58 E HA 0.103 4.453 4.350 -0.000 0.000 0.200 58 E C 0.380 176.969 176.600 -0.018 0.000 0.880 58 E CA -0.124 56.260 56.400 -0.028 0.000 0.971 58 E CB 0.093 29.778 29.700 -0.026 0.000 0.954 58 E HN 0.214 nan 8.360 nan 0.000 0.489 59 K N 2.357 122.747 120.400 -0.016 0.000 2.485 59 K HA 0.025 4.345 4.320 -0.000 0.000 0.277 59 K C -0.357 176.247 176.600 0.006 0.000 0.990 59 K CA -0.059 56.226 56.287 -0.003 0.000 0.994 59 K CB 0.349 32.847 32.500 -0.004 0.000 0.906 59 K HN 0.002 nan 8.250 nan 0.000 0.488 60 D N 1.622 122.034 120.400 0.020 0.000 2.368 60 D HA 0.145 4.785 4.640 -0.000 0.000 0.240 60 D C 0.164 176.490 176.300 0.044 0.000 1.169 60 D CA 0.250 54.269 54.000 0.032 0.000 0.906 60 D CB 0.581 41.409 40.800 0.046 0.000 1.187 60 D HN 0.262 nan 8.370 nan 0.000 0.435 61 I N -0.044 120.557 120.570 0.052 0.000 2.509 61 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 61 I C 0.585 176.754 176.117 0.087 0.000 1.020 61 I CA -0.864 60.479 61.300 0.072 0.000 1.088 61 I CB 2.224 40.263 38.000 0.066 0.000 1.267 61 I HN 0.220 nan 8.210 nan 0.000 0.430 62 G N 5.973 114.850 108.800 0.127 0.000 2.415 62 G HA2 0.522 4.482 3.960 -0.000 0.000 0.317 62 G HA3 0.522 4.482 3.960 -0.000 0.000 0.317 62 G C -1.147 173.857 174.900 0.172 0.000 1.152 62 G CA -0.317 44.862 45.100 0.132 0.000 0.956 62 G HN 0.389 nan 8.290 nan 0.000 0.458 63 L N 3.891 125.150 121.223 0.061 0.000 2.287 63 L HA 0.522 4.862 4.340 -0.000 0.000 0.280 63 L C -1.043 175.852 176.870 0.041 0.000 1.055 63 L CA -1.431 53.470 54.840 0.102 0.000 0.863 63 L CB -0.241 41.857 42.059 0.065 0.000 1.245 63 L HN 0.445 nan 8.230 nan 0.000 0.432 64 Y N 5.342 125.683 120.300 0.069 0.000 2.377 64 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 64 Y C 0.331 176.262 175.900 0.052 0.000 1.108 64 Y CA -0.011 58.129 58.100 0.066 0.000 1.308 64 Y CB 0.635 39.136 38.460 0.068 0.000 1.216 64 Y HN 0.411 nan 8.280 nan 0.000 0.518 65 I N 3.741 124.393 120.570 0.137 0.000 2.436 65 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 65 I C -0.478 175.691 176.117 0.087 0.000 1.010 65 I CA -0.716 60.639 61.300 0.093 0.000 1.098 65 I CB 1.641 39.668 38.000 0.046 0.000 1.266 65 I HN 0.543 nan 8.210 nan 0.000 0.434 66 N N 4.334 123.080 118.700 0.078 0.000 2.725 66 N HA 0.213 4.953 4.740 -0.000 0.000 0.248 66 N C -1.577 173.961 175.510 0.046 0.000 1.402 66 N CA -0.101 52.988 53.050 0.064 0.000 0.766 66 N CB 1.245 39.777 38.487 0.076 0.000 1.223 66 N HN 0.565 nan 8.380 nan 0.000 0.515 67 S N 1.612 117.333 115.700 0.034 0.000 2.542 67 S HA 0.679 5.149 4.470 -0.000 0.000 0.293 67 S C -2.297 172.311 174.600 0.014 0.000 1.089 67 S CA -1.443 56.772 58.200 0.025 0.000 0.961 67 S CB 1.714 64.929 63.200 0.025 0.000 1.062 67 S HN 0.313 nan 8.310 nan 0.000 0.483 68 P HA 0.320 nan 4.420 nan 0.000 0.261 68 P C 0.707 178.003 177.300 -0.007 0.000 1.268 68 P CA 0.482 63.588 63.100 0.010 0.000 0.833 68 P CB -0.071 31.646 31.700 0.028 0.000 1.231 69 G N -1.208 107.588 108.800 -0.005 0.000 2.396 69 G HA2 0.325 4.285 3.960 -0.000 0.000 0.254 69 G HA3 0.325 4.285 3.960 -0.000 0.000 0.254 69 G C -0.438 174.467 174.900 0.009 0.000 1.248 69 G CA -0.417 44.678 45.100 -0.009 0.000 1.033 69 G HN 0.556 nan 8.290 nan 0.000 0.502 70 G N -2.722 106.084 108.800 0.010 0.000 2.344 70 G HA2 0.578 4.538 3.960 -0.000 0.000 0.282 70 G HA3 0.578 4.538 3.960 -0.000 0.000 0.282 70 G C -0.512 174.388 174.900 -0.001 0.000 1.281 70 G CA 0.545 45.651 45.100 0.009 0.000 0.877 70 G HN 1.832 nan 8.290 nan 0.000 0.494 71 V N 1.406 121.317 119.914 -0.005 0.000 2.673 71 V HA 0.120 4.239 4.120 -0.000 0.000 0.303 71 V C 1.794 177.868 176.094 -0.033 0.000 1.046 71 V CA 0.539 62.830 62.300 -0.015 0.000 1.126 71 V CB 0.817 32.635 31.823 -0.009 0.000 0.934 71 V HN 0.598 nan 8.190 nan 0.000 0.487 72 I N 3.281 123.820 120.570 -0.053 0.000 2.193 72 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 72 I C 2.624 178.698 176.117 -0.072 0.000 1.084 72 I CA 1.699 62.941 61.300 -0.096 0.000 1.365 72 I CB -0.551 37.380 38.000 -0.115 0.000 1.064 72 I HN 0.936 nan 8.210 nan 0.000 0.410 73 T N -1.807 112.722 114.554 -0.041 0.000 2.803 73 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 73 T C 1.943 176.643 174.700 0.001 0.000 1.052 73 T CA 1.700 63.789 62.100 -0.018 0.000 1.136 73 T CB -0.552 68.308 68.868 -0.014 0.000 0.864 73 T HN 0.194 nan 8.240 nan 0.000 0.467 74 S N 1.442 117.140 115.700 -0.002 0.000 2.368 74 S HA 0.094 4.564 4.470 -0.000 0.000 0.224 74 S C 2.451 177.073 174.600 0.035 0.000 1.029 74 S CA 0.995 59.203 58.200 0.013 0.000 0.988 74 S CB -1.015 62.190 63.200 0.008 0.000 0.838 74 S HN 0.771 nan 8.310 nan 0.000 0.462 75 G N 1.530 110.345 108.800 0.025 0.000 2.408 75 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 75 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 75 G C 1.295 176.288 174.900 0.156 0.000 1.150 75 G CA 0.349 45.490 45.100 0.069 0.000 0.776 75 G HN 0.424 nan 8.290 nan 0.000 0.542 76 L N 1.650 122.944 121.223 0.119 0.000 2.131 76 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 76 L C 3.307 180.301 176.870 0.206 0.000 1.092 76 L CA 1.362 56.351 54.840 0.249 0.000 0.759 76 L CB -0.424 41.724 42.059 0.148 0.000 0.903 76 L HN 0.444 nan 8.230 nan 0.000 0.435 77 S N 0.377 116.142 115.700 0.108 0.000 2.356 77 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 77 S C 1.923 176.573 174.600 0.083 0.000 1.032 77 S CA 0.987 59.222 58.200 0.059 0.000 1.005 77 S CB -0.679 62.540 63.200 0.032 0.000 0.867 77 S HN 0.351 nan 8.310 nan 0.000 0.449 78 I N 0.563 121.207 120.570 0.122 0.000 2.163 78 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 78 I C 2.631 178.858 176.117 0.184 0.000 1.085 78 I CA 1.937 63.318 61.300 0.134 0.000 1.347 78 I CB -0.617 37.465 38.000 0.136 0.000 1.044 78 I HN 0.324 nan 8.210 nan 0.000 0.408 79 Y N 2.219 122.584 120.300 0.109 0.000 2.097 79 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 79 Y C 2.142 178.092 175.900 0.084 0.000 1.152 79 Y CA 1.783 59.952 58.100 0.115 0.000 1.136 79 Y CB -0.700 37.903 38.460 0.239 0.000 0.975 79 Y HN 0.189 nan 8.280 nan 0.000 0.498 80 D N -0.816 119.450 120.400 -0.223 0.000 2.264 80 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 80 D C 2.050 178.285 176.300 -0.108 0.000 0.966 80 D CA 1.609 55.409 54.000 -0.333 0.000 0.864 80 D CB -0.187 40.475 40.800 -0.231 0.000 0.933 80 D HN 0.436 nan 8.370 nan 0.000 0.499 81 T N 0.391 114.944 114.554 -0.003 0.000 2.812 81 T HA -0.041 4.309 4.350 -0.000 0.000 0.264 81 T C 2.106 176.876 174.700 0.116 0.000 1.042 81 T CA 0.629 62.791 62.100 0.104 0.000 1.140 81 T CB -0.063 68.866 68.868 0.101 0.000 0.870 81 T HN 0.121 nan 8.240 nan 0.000 0.445 82 M N 1.343 120.988 119.600 0.075 0.000 2.195 82 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 82 M C 1.776 178.100 176.300 0.040 0.000 1.066 82 M CA 1.652 56.992 55.300 0.066 0.000 1.089 82 M CB -0.521 32.131 32.600 0.085 0.000 1.377 82 M HN 0.300 nan 8.290 nan 0.000 0.411 83 N N -1.121 117.586 118.700 0.010 0.000 2.405 83 N HA -0.010 4.730 4.740 -0.000 0.000 0.175 83 N C 1.392 176.943 175.510 0.070 0.000 1.051 83 N CA 0.088 53.138 53.050 0.000 0.000 0.899 83 N CB 0.105 38.541 38.487 -0.086 0.000 1.000 83 N HN 0.147 nan 8.380 nan 0.000 0.451 84 F N 2.928 122.834 119.950 -0.073 0.000 2.206 84 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 84 F C 0.875 176.655 175.800 -0.032 0.000 1.090 84 F CA 0.225 58.194 58.000 -0.053 0.000 1.323 84 F CB -0.168 38.803 39.000 -0.047 0.000 1.028 84 F HN -0.159 nan 8.300 nan 0.000 0.492 85 I N -1.305 119.233 120.570 -0.053 0.000 2.764 85 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 85 I C 1.385 177.433 176.117 -0.114 0.000 1.045 85 I CA -0.690 60.518 61.300 -0.152 0.000 1.340 85 I CB 0.891 38.864 38.000 -0.046 0.000 1.436 85 I HN -0.062 nan 8.210 nan 0.000 0.567 86 R N 1.532 121.959 120.500 -0.122 0.000 2.073 86 R HA 0.119 4.459 4.340 -0.000 0.000 0.229 86 R C -1.521 174.748 176.300 -0.051 0.000 1.120 86 R CA 0.366 56.414 56.100 -0.086 0.000 0.967 86 R CB -1.473 28.772 30.300 -0.090 0.000 0.862 86 R HN 0.628 nan 8.270 nan 0.000 0.436 87 P HA 0.007 nan 4.420 nan 0.000 0.271 87 P C -0.976 176.319 177.300 -0.009 0.000 1.216 87 P CA 0.245 63.332 63.100 -0.022 0.000 0.776 87 P CB 0.542 32.230 31.700 -0.019 0.000 0.881 88 D N 1.281 121.679 120.400 -0.003 0.000 2.424 88 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 88 D C -0.068 176.239 176.300 0.011 0.000 1.134 88 D CA 0.240 54.240 54.000 0.001 0.000 0.881 88 D CB 0.752 41.553 40.800 0.001 0.000 1.191 88 D HN 0.026 nan 8.370 nan 0.000 0.445 89 V N 2.422 122.341 119.914 0.008 0.000 2.293 89 V HA 0.111 4.231 4.120 -0.000 0.000 0.275 89 V C 0.538 176.628 176.094 -0.007 0.000 1.021 89 V CA -0.617 61.693 62.300 0.017 0.000 0.815 89 V CB 1.164 33.005 31.823 0.029 0.000 1.025 89 V HN 0.457 nan 8.190 nan 0.000 0.448 90 S N 4.367 120.070 115.700 0.005 0.000 2.565 90 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 90 S C 0.340 174.913 174.600 -0.046 0.000 1.326 90 S CA -0.270 57.917 58.200 -0.022 0.000 1.045 90 S CB 0.738 63.998 63.200 0.100 0.000 0.918 90 S HN 0.917 nan 8.310 nan 0.000 0.505 91 T N 2.532 117.017 114.554 -0.114 0.000 2.823 91 T HA 0.700 5.050 4.350 -0.000 0.000 0.279 91 T C -0.717 173.917 174.700 -0.111 0.000 0.998 91 T CA -0.762 61.273 62.100 -0.109 0.000 0.994 91 T CB 0.723 69.530 68.868 -0.102 0.000 0.960 91 T HN 0.375 nan 8.240 nan 0.000 0.448 92 I N 2.403 122.859 120.570 -0.191 0.000 2.439 92 I HA 0.356 4.526 4.170 -0.000 0.000 0.283 92 I C 0.136 176.198 176.117 -0.092 0.000 1.023 92 I CA -0.754 60.426 61.300 -0.200 0.000 1.100 92 I CB 1.410 39.007 38.000 -0.672 0.000 1.238 92 I HN 0.883 nan 8.210 nan 0.000 0.445 93 C N 8.758 128.053 119.300 -0.008 0.000 2.415 93 C HA 0.797 5.257 4.460 -0.000 0.000 0.369 93 C C 0.181 175.213 174.990 0.070 0.000 1.279 93 C CA -0.493 58.542 59.018 0.029 0.000 1.886 93 C CB -1.248 26.498 27.740 0.010 0.000 2.468 93 C HN 0.749 nan 8.230 nan 0.000 0.553 94 I N 4.899 125.531 120.570 0.103 0.000 2.582 94 I HA 0.780 4.950 4.170 -0.000 0.000 0.292 94 I C 0.562 176.735 176.117 0.093 0.000 1.066 94 I CA 0.192 61.563 61.300 0.119 0.000 1.053 94 I CB 1.745 39.850 38.000 0.176 0.000 1.241 94 I HN 0.952 nan 8.210 nan 0.000 0.421 95 G N 4.951 113.801 108.800 0.083 0.000 5.306 95 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.318 95 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.318 95 G C -0.022 174.914 174.900 0.060 0.000 1.413 95 G CA 0.836 45.978 45.100 0.069 0.000 0.981 95 G HN 1.318 nan 8.290 nan 0.000 0.788 96 Q N -0.987 118.845 119.800 0.052 0.000 2.578 96 Q HA 0.675 5.015 4.340 -0.000 0.000 0.284 96 Q C -1.237 174.777 176.000 0.023 0.000 0.960 96 Q CA -0.272 55.554 55.803 0.039 0.000 0.809 96 Q CB 1.504 30.271 28.738 0.048 0.000 1.462 96 Q HN 2.046 nan 8.270 nan 0.000 0.392 97 A N 0.965 123.783 122.820 -0.003 0.000 2.745 97 A HA 0.783 5.103 4.320 -0.000 0.000 0.301 97 A C -0.940 176.607 177.584 -0.062 0.000 1.188 97 A CA 0.033 52.059 52.037 -0.020 0.000 0.746 97 A CB 0.764 19.750 19.000 -0.022 0.000 1.207 97 A HN 0.877 nan 8.150 nan 0.000 0.432 98 A N 1.568 124.346 122.820 -0.069 0.000 2.312 98 A HA 0.891 5.211 4.320 -0.000 0.000 0.326 98 A C 1.125 178.598 177.584 -0.184 0.000 1.172 98 A CA 0.452 52.399 52.037 -0.150 0.000 0.821 98 A CB 0.472 19.398 19.000 -0.122 0.000 1.166 98 A HN 2.735 nan 8.150 nan 0.000 0.493 99 A N 1.408 124.036 122.820 -0.320 0.000 5.251 99 A HA -0.355 3.965 4.320 -0.000 0.000 0.334 99 A C 1.688 179.211 177.584 -0.102 0.000 1.764 99 A CA 2.728 54.567 52.037 -0.331 0.000 0.708 99 A CB -1.739 16.989 19.000 -0.453 0.000 1.420 99 A HN 1.898 nan 8.150 nan 0.000 0.394 100 M N 0.830 120.392 119.600 -0.063 0.000 2.346 100 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 100 M C 1.834 178.174 176.300 0.068 0.000 1.064 100 M CA 2.527 57.819 55.300 -0.014 0.000 1.083 100 M CB -1.170 31.402 32.600 -0.046 0.000 1.399 100 M HN 0.926 nan 8.290 nan 0.000 0.435 101 G N -1.095 107.715 108.800 0.017 0.000 2.394 101 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 101 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 101 G C 1.544 176.458 174.900 0.023 0.000 1.176 101 G CA 0.748 45.862 45.100 0.025 0.000 0.786 101 G HN 0.613 nan 8.290 nan 0.000 0.533 102 A N 0.262 123.075 122.820 -0.011 0.000 1.972 102 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 102 A C 2.130 179.719 177.584 0.009 0.000 1.169 102 A CA 1.535 53.554 52.037 -0.030 0.000 0.635 102 A CB -0.514 18.435 19.000 -0.085 0.000 0.810 102 A HN 0.417 nan 8.150 nan 0.000 0.446 103 F N 0.557 120.446 119.950 -0.102 0.000 2.075 103 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 103 F C 1.908 177.630 175.800 -0.130 0.000 1.113 103 F CA 1.832 59.760 58.000 -0.120 0.000 1.218 103 F CB -0.259 38.664 39.000 -0.127 0.000 0.984 103 F HN 0.141 nan 8.300 nan 0.000 0.472 104 L N -0.261 121.009 121.223 0.078 0.000 2.046 104 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 104 L C 2.452 179.265 176.870 -0.095 0.000 1.077 104 L CA 0.992 55.825 54.840 -0.011 0.000 0.747 104 L CB -0.911 41.210 42.059 0.104 0.000 0.896 104 L HN 0.315 nan 8.230 nan 0.000 0.432 105 L N 0.288 121.469 121.223 -0.070 0.000 2.012 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 105 L C 2.785 179.570 176.870 -0.143 0.000 1.073 105 L CA 2.383 57.170 54.840 -0.088 0.000 0.748 105 L CB -0.756 41.263 42.059 -0.066 0.000 0.891 105 L HN 0.374 nan 8.230 nan 0.000 0.431 106 S N -2.179 113.412 115.700 -0.182 0.000 2.447 106 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 106 S C 1.845 176.289 174.600 -0.260 0.000 1.006 106 S CA 0.965 59.040 58.200 -0.210 0.000 0.957 106 S CB -1.525 61.548 63.200 -0.211 0.000 0.773 106 S HN 0.568 nan 8.310 nan 0.000 0.507 107 C N 2.173 121.280 119.300 -0.321 0.000 2.576 107 C HA 0.415 4.875 4.460 -0.000 0.000 0.267 107 C C 1.768 176.702 174.990 -0.094 0.000 1.364 107 C CA -0.813 58.055 59.018 -0.250 0.000 1.723 107 C CB -1.974 25.579 27.740 -0.312 0.000 1.778 107 C HN 0.721 nan 8.230 nan 0.000 0.572 108 G N 0.536 109.265 108.800 -0.118 0.000 2.614 108 G HA2 0.423 4.383 3.960 -0.000 0.000 0.239 108 G HA3 0.423 4.383 3.960 -0.000 0.000 0.239 108 G C 0.210 175.049 174.900 -0.101 0.000 1.240 108 G CA 0.157 45.196 45.100 -0.102 0.000 0.842 108 G HN 0.637 nan 8.290 nan 0.000 0.584 109 A N 1.627 124.397 122.820 -0.083 0.000 2.548 109 A HA 0.271 4.591 4.320 -0.000 0.000 0.247 109 A C 0.907 178.425 177.584 -0.110 0.000 1.067 109 A CA -0.039 51.955 52.037 -0.072 0.000 0.757 109 A CB 0.124 19.095 19.000 -0.049 0.000 0.996 109 A HN 0.534 nan 8.150 nan 0.000 0.504 110 K N 1.572 121.919 120.400 -0.087 0.000 2.477 110 K HA 0.085 4.405 4.320 -0.000 0.000 0.275 110 K C 1.360 177.897 176.600 -0.104 0.000 1.054 110 K CA 1.483 57.713 56.287 -0.095 0.000 1.135 110 K CB -0.139 32.324 32.500 -0.062 0.000 0.854 110 K HN 1.666 nan 8.250 nan 0.000 0.484 111 G N 3.134 111.849 108.800 -0.142 0.000 2.195 111 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 111 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 111 G C 0.401 175.157 174.900 -0.241 0.000 0.984 111 G CA 0.307 45.330 45.100 -0.129 0.000 0.633 111 G HN 0.563 nan 8.290 nan 0.000 0.525 112 K N 0.075 120.235 120.400 -0.400 0.000 2.758 112 K HA 0.264 4.584 4.320 -0.000 0.000 0.208 112 K C 0.407 176.312 176.600 -1.157 0.000 1.091 112 K CA -0.415 55.423 56.287 -0.749 0.000 1.059 112 K CB 0.747 33.125 32.500 -0.203 0.000 0.801 112 K HN 0.226 nan 8.250 nan 0.000 0.470 113 R N 1.015 120.926 120.500 -0.981 0.000 2.215 113 R HA 0.346 4.686 4.340 -0.000 0.000 0.337 113 R C -0.845 175.033 176.300 -0.704 0.000 1.010 113 R CA -0.328 55.381 56.100 -0.652 0.000 0.871 113 R CB 0.404 30.501 30.300 -0.339 0.000 1.134 113 R HN -0.075 nan 8.270 nan 0.000 0.477 114 F N -0.103 119.796 119.950 -0.084 0.000 2.594 114 F HA 0.625 5.152 4.527 -0.000 0.000 0.335 114 F C 0.562 176.315 175.800 -0.078 0.000 1.058 114 F CA -1.088 56.865 58.000 -0.078 0.000 0.981 114 F CB 1.968 40.914 39.000 -0.089 0.000 1.289 114 F HN 0.247 nan 8.300 nan 0.000 0.490 115 S N 0.559 116.356 115.700 0.162 0.000 2.535 115 S HA 0.611 5.081 4.470 -0.000 0.000 0.272 115 S C -1.285 173.345 174.600 0.050 0.000 1.149 115 S CA -0.713 57.529 58.200 0.069 0.000 0.888 115 S CB 0.734 63.951 63.200 0.027 0.000 1.110 115 S HN 0.598 nan 8.310 nan 0.000 0.463 116 L N 5.155 126.403 121.223 0.042 0.000 2.452 116 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 116 L C -0.927 175.924 176.870 -0.032 0.000 1.188 116 L CA -1.819 53.034 54.840 0.022 0.000 0.821 116 L CB 0.636 42.732 42.059 0.061 0.000 1.102 116 L HN 0.615 nan 8.230 nan 0.000 0.470 117 P HA -0.220 nan 4.420 nan 0.000 0.218 117 P C 0.661 177.706 177.300 -0.425 0.000 1.146 117 P CA 1.697 64.617 63.100 -0.299 0.000 0.820 117 P CB 0.084 31.530 31.700 -0.423 0.000 0.778 118 H N -1.469 117.613 119.070 0.021 0.000 2.486 118 H HA 0.325 4.881 4.556 -0.000 0.000 0.284 118 H C 0.374 175.713 175.328 0.018 0.000 1.103 118 H CA -0.222 55.837 56.048 0.017 0.000 1.089 118 H CB 0.269 30.040 29.762 0.015 0.000 1.603 118 H HN 0.096 nan 8.280 nan 0.000 0.557 119 S N 1.778 117.525 115.700 0.079 0.000 2.584 119 S HA 0.333 4.803 4.470 -0.000 0.000 0.273 119 S C 0.850 175.475 174.600 0.041 0.000 1.311 119 S CA -0.707 57.530 58.200 0.062 0.000 1.034 119 S CB 1.448 64.674 63.200 0.043 0.000 0.939 119 S HN 0.543 nan 8.310 nan 0.000 0.513 120 R N 0.434 120.960 120.500 0.042 0.000 2.664 120 R HA 0.758 5.098 4.340 -0.000 0.000 0.286 120 R C -1.560 174.740 176.300 0.000 0.000 0.967 120 R CA -0.711 55.410 56.100 0.035 0.000 0.933 120 R CB 0.533 30.883 30.300 0.084 0.000 1.146 120 R HN 0.373 nan 8.270 nan 0.000 0.468 121 I N 2.776 123.310 120.570 -0.061 0.000 2.569 121 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 121 I C -0.410 175.560 176.117 -0.246 0.000 1.028 121 I CA -0.839 60.380 61.300 -0.135 0.000 1.082 121 I CB 2.078 39.983 38.000 -0.158 0.000 1.264 121 I HN 0.670 nan 8.210 nan 0.000 0.429 122 M N 7.513 126.930 119.600 -0.305 0.000 2.371 122 M HA 0.616 5.096 4.480 -0.000 0.000 0.287 122 M C -1.914 174.138 176.300 -0.413 0.000 1.149 122 M CA -0.549 54.454 55.300 -0.496 0.000 0.929 122 M CB 2.215 34.371 32.600 -0.739 0.000 1.683 122 M HN 0.601 nan 8.290 nan 0.000 0.470 123 I N 1.899 122.254 120.570 -0.358 0.000 2.785 123 I HA 0.801 4.971 4.170 -0.000 0.000 0.302 123 I C -1.196 174.881 176.117 -0.067 0.000 1.069 123 I CA -0.549 60.630 61.300 -0.201 0.000 1.045 123 I CB 2.642 40.606 38.000 -0.059 0.000 1.236 123 I HN 0.918 nan 8.210 nan 0.000 0.429 124 H N 1.860 120.914 119.070 -0.027 0.000 2.950 124 H HA 0.325 4.881 4.556 -0.000 0.000 0.307 124 H C -1.826 173.494 175.328 -0.013 0.000 1.403 124 H CA -1.205 54.834 56.048 -0.014 0.000 1.145 124 H CB 1.269 31.007 29.762 -0.041 0.000 1.844 124 H HN 0.827 nan 8.280 nan 0.000 0.515 125 Q N 1.291 121.158 119.800 0.113 0.000 2.443 125 Q HA 0.395 4.735 4.340 -0.000 0.000 0.232 125 Q C -2.362 173.593 176.000 -0.075 0.000 1.026 125 Q CA -1.819 53.995 55.803 0.018 0.000 0.924 125 Q CB 0.616 29.340 28.738 -0.023 0.000 1.256 125 Q HN 0.381 nan 8.270 nan 0.000 0.519 126 P HA 0.068 nan 4.420 nan 0.000 0.270 126 P C -1.023 176.203 177.300 -0.123 0.000 1.223 126 P CA 0.006 63.063 63.100 -0.072 0.000 0.785 126 P CB 0.625 32.294 31.700 -0.051 0.000 0.923 127 L N 0.779 121.937 121.223 -0.108 0.000 2.354 127 L HA 0.840 5.180 4.340 -0.000 0.000 0.269 127 L C 0.871 177.708 176.870 -0.056 0.000 1.005 127 L CA -0.121 54.659 54.840 -0.100 0.000 0.819 127 L CB 2.200 44.191 42.059 -0.114 0.000 1.311 127 L HN 0.645 nan 8.230 nan 0.000 0.423 128 G N 0.165 108.937 108.800 -0.047 0.000 2.664 128 G HA2 0.754 4.714 3.960 -0.000 0.000 0.303 128 G HA3 0.754 4.714 3.960 -0.000 0.000 0.303 128 G C -1.422 173.463 174.900 -0.026 0.000 1.243 128 G CA -0.067 45.014 45.100 -0.032 0.000 0.826 128 G HN 0.869 nan 8.290 nan 0.000 0.498 129 G N -1.854 106.933 108.800 -0.021 0.000 2.646 129 G HA2 0.852 4.812 3.960 -0.000 0.000 0.291 129 G HA3 0.852 4.812 3.960 -0.000 0.000 0.291 129 G C -1.357 173.534 174.900 -0.015 0.000 1.445 129 G CA 0.478 45.568 45.100 -0.017 0.000 0.814 129 G HN 1.922 nan 8.290 nan 0.000 0.495 130 A N 0.222 123.035 122.820 -0.013 0.000 2.547 130 A HA 0.866 5.186 4.320 -0.000 0.000 0.297 130 A C -0.845 176.733 177.584 -0.009 0.000 1.056 130 A CA -0.557 51.473 52.037 -0.011 0.000 0.688 130 A CB 1.819 20.812 19.000 -0.012 0.000 1.282 130 A HN 0.696 nan 8.150 nan 0.000 0.400 131 Q N 0.146 119.942 119.800 -0.008 0.000 2.495 131 Q HA 0.737 5.077 4.340 -0.000 0.000 0.287 131 Q C 0.054 176.050 176.000 -0.006 0.000 1.078 131 Q CA -0.417 55.382 55.803 -0.007 0.000 0.793 131 Q CB 2.651 31.385 28.738 -0.006 0.000 1.459 131 Q HN 2.297 nan 8.270 nan 0.000 0.422 132 G N 0.558 109.354 108.800 -0.005 0.000 2.396 132 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.254 132 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.254 132 G C -1.092 173.805 174.900 -0.005 0.000 1.248 132 G CA -0.952 44.146 45.100 -0.005 0.000 1.033 132 G HN 0.489 nan 8.290 nan 0.000 0.502 133 Q N -0.060 119.737 119.800 -0.004 0.000 2.474 133 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 133 Q C 1.883 177.880 176.000 -0.005 0.000 1.048 133 Q CA 0.270 56.071 55.803 -0.004 0.000 0.922 133 Q CB 0.837 29.573 28.738 -0.004 0.000 1.288 133 Q HN 1.299 nan 8.270 nan 0.000 0.484 134 A N 1.726 124.543 122.820 -0.004 0.000 1.948 134 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 134 A C 2.154 179.735 177.584 -0.005 0.000 1.177 134 A CA 2.112 54.147 52.037 -0.005 0.000 0.636 134 A CB -0.467 18.530 19.000 -0.004 0.000 0.815 134 A HN 0.714 nan 8.150 nan 0.000 0.449 135 S N 0.103 115.801 115.700 -0.004 0.000 2.356 135 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 135 S C 1.620 176.217 174.600 -0.005 0.000 1.032 135 S CA 1.422 59.620 58.200 -0.004 0.000 1.005 135 S CB -0.412 62.785 63.200 -0.004 0.000 0.867 135 S HN 0.656 nan 8.310 nan 0.000 0.449 136 D N 1.261 121.657 120.400 -0.005 0.000 2.144 136 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 136 D C 1.883 178.179 176.300 -0.007 0.000 0.978 136 D CA 0.814 54.810 54.000 -0.006 0.000 0.833 136 D CB -0.307 40.490 40.800 -0.006 0.000 0.961 136 D HN 0.370 nan 8.370 nan 0.000 0.470 137 I N 1.166 121.731 120.570 -0.007 0.000 2.286 137 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 137 I C 2.560 178.672 176.117 -0.008 0.000 1.115 137 I CA 1.015 62.310 61.300 -0.008 0.000 1.392 137 I CB -0.203 37.792 38.000 -0.008 0.000 1.065 137 I HN 0.004 nan 8.210 nan 0.000 0.418 138 E N 1.722 121.918 120.200 -0.007 0.000 2.072 138 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 138 E C 2.340 178.936 176.600 -0.007 0.000 0.985 138 E CA 1.093 57.489 56.400 -0.007 0.000 0.801 138 E CB -0.011 29.685 29.700 -0.006 0.000 0.750 138 E HN 0.449 nan 8.360 nan 0.000 0.452 139 I N 0.946 121.512 120.570 -0.007 0.000 2.286 139 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 139 I C 2.257 178.369 176.117 -0.008 0.000 1.115 139 I CA 1.020 62.316 61.300 -0.007 0.000 1.392 139 I CB -0.113 37.883 38.000 -0.006 0.000 1.065 139 I HN 0.249 nan 8.210 nan 0.000 0.418 140 I N -0.756 119.808 120.570 -0.009 0.000 2.500 140 I HA -0.214 3.956 4.170 -0.000 0.000 0.252 140 I C 2.676 178.785 176.117 -0.013 0.000 1.142 140 I CA 0.807 62.100 61.300 -0.011 0.000 1.451 140 I CB -0.266 37.727 38.000 -0.012 0.000 1.093 140 I HN 0.158 nan 8.210 nan 0.000 0.430 141 S N 1.298 116.991 115.700 -0.012 0.000 2.355 141 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 141 S C 1.885 176.477 174.600 -0.013 0.000 1.031 141 S CA 1.612 59.804 58.200 -0.014 0.000 0.993 141 S CB -0.228 62.965 63.200 -0.012 0.000 0.859 141 S HN 0.403 nan 8.310 nan 0.000 0.453 142 N N 1.227 119.921 118.700 -0.010 0.000 2.120 142 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 142 N C 1.757 177.261 175.510 -0.010 0.000 1.024 142 N CA 1.375 54.419 53.050 -0.009 0.000 0.852 142 N CB -0.677 37.806 38.487 -0.007 0.000 1.003 142 N HN 0.518 nan 8.380 nan 0.000 0.424 143 E N 1.485 121.678 120.200 -0.011 0.000 2.077 143 E HA -0.051 4.298 4.350 -0.000 0.000 0.193 143 E C 1.924 178.514 176.600 -0.016 0.000 0.989 143 E CA 0.614 57.007 56.400 -0.012 0.000 0.800 143 E CB -0.423 29.270 29.700 -0.012 0.000 0.746 143 E HN 0.417 nan 8.360 nan 0.000 0.452 144 I N -0.252 120.306 120.570 -0.019 0.000 2.394 144 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 144 I C 1.868 177.971 176.117 -0.024 0.000 1.136 144 I CA 0.884 62.170 61.300 -0.025 0.000 1.425 144 I CB 0.038 38.022 38.000 -0.027 0.000 1.079 144 I HN 0.176 nan 8.210 nan 0.000 0.425 145 L N 0.481 121.693 121.223 -0.018 0.000 2.093 145 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 145 L C 2.777 179.641 176.870 -0.011 0.000 1.085 145 L CA 1.212 56.043 54.840 -0.014 0.000 0.755 145 L CB -0.655 41.398 42.059 -0.011 0.000 0.904 145 L HN 0.262 nan 8.230 nan 0.000 0.435 146 R N 0.696 121.190 120.500 -0.010 0.000 2.081 146 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 146 R C 2.279 178.574 176.300 -0.009 0.000 1.131 146 R CA 1.385 57.482 56.100 -0.006 0.000 0.960 146 R CB -0.209 30.089 30.300 -0.004 0.000 0.856 146 R HN 0.320 nan 8.270 nan 0.000 0.436 147 L N 0.713 121.924 121.223 -0.020 0.000 2.201 147 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 147 L C 2.652 179.497 176.870 -0.041 0.000 1.105 147 L CA 1.232 56.051 54.840 -0.036 0.000 0.775 147 L CB -0.340 41.690 42.059 -0.048 0.000 0.913 147 L HN 0.274 nan 8.230 nan 0.000 0.440 148 K N 0.375 120.759 120.400 -0.027 0.000 2.044 148 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 148 K C 2.081 178.680 176.600 -0.002 0.000 1.049 148 K CA 1.210 57.486 56.287 -0.019 0.000 0.945 148 K CB -0.211 32.280 32.500 -0.015 0.000 0.724 148 K HN 0.241 nan 8.250 nan 0.000 0.440 149 G N 1.860 110.662 108.800 0.003 0.000 2.422 149 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 149 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 149 G C 1.484 176.399 174.900 0.025 0.000 1.146 149 G CA 0.746 45.855 45.100 0.015 0.000 0.769 149 G HN 0.336 nan 8.290 nan 0.000 0.547 150 L N -0.393 120.842 121.223 0.020 0.000 2.046 150 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 150 L C 2.872 179.778 176.870 0.060 0.000 1.077 150 L CA 1.334 56.198 54.840 0.039 0.000 0.747 150 L CB -0.092 41.984 42.059 0.029 0.000 0.896 150 L HN 0.227 nan 8.230 nan 0.000 0.432 151 M N -0.678 118.932 119.600 0.017 0.000 2.200 151 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 151 M C 1.880 178.258 176.300 0.130 0.000 1.066 151 M CA 1.081 56.406 55.300 0.041 0.000 1.127 151 M CB -0.303 32.214 32.600 -0.138 0.000 1.379 151 M HN 0.300 nan 8.290 nan 0.000 0.420 152 N N 0.385 119.132 118.700 0.078 0.000 2.084 152 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 152 N C 1.883 177.441 175.510 0.079 0.000 1.030 152 N CA 2.034 55.134 53.050 0.084 0.000 0.849 152 N CB -0.563 37.959 38.487 0.058 0.000 1.012 152 N HN 0.377 nan 8.380 nan 0.000 0.423 153 S N 0.957 116.698 115.700 0.067 0.000 2.368 153 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 153 S C 2.159 176.795 174.600 0.060 0.000 1.030 153 S CA 0.748 58.981 58.200 0.055 0.000 0.999 153 S CB -0.712 62.518 63.200 0.051 0.000 0.844 153 S HN 0.263 nan 8.310 nan 0.000 0.459 154 I N 0.695 121.322 120.570 0.094 0.000 2.315 154 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 154 I C 2.447 178.564 176.117 0.000 0.000 1.117 154 I CA 0.768 62.110 61.300 0.070 0.000 1.404 154 I CB -0.386 37.700 38.000 0.143 0.000 1.071 154 I HN 0.265 nan 8.210 nan 0.000 0.419 155 L N 0.988 122.254 121.223 0.071 0.000 2.083 155 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 155 L C 2.615 179.494 176.870 0.016 0.000 1.083 155 L CA 2.029 56.897 54.840 0.045 0.000 0.752 155 L CB -1.006 41.140 42.059 0.145 0.000 0.899 155 L HN 0.186 nan 8.230 nan 0.000 0.433 156 A N -1.671 121.163 122.820 0.025 0.000 1.898 156 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 156 A C 2.135 179.702 177.584 -0.029 0.000 1.181 156 A CA 1.201 53.235 52.037 -0.005 0.000 0.620 156 A CB -0.402 18.601 19.000 0.006 0.000 0.819 156 A HN 0.490 nan 8.150 nan 0.000 0.442 157 Q N 0.040 119.829 119.800 -0.018 0.000 2.124 157 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 157 Q C 1.497 177.469 176.000 -0.047 0.000 0.977 157 Q CA 1.451 57.239 55.803 -0.024 0.000 0.850 157 Q CB -0.388 28.348 28.738 -0.004 0.000 0.901 157 Q HN 0.665 nan 8.270 nan 0.000 0.429 158 N N -0.032 118.626 118.700 -0.070 0.000 2.354 158 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 158 N C 1.737 177.197 175.510 -0.084 0.000 1.021 158 N CA 1.366 54.358 53.050 -0.096 0.000 0.887 158 N CB -0.020 38.371 38.487 -0.160 0.000 0.974 158 N HN 0.247 nan 8.380 nan 0.000 0.437 159 S N -1.853 113.800 115.700 -0.079 0.000 2.497 159 S HA 0.332 4.802 4.470 -0.000 0.000 0.221 159 S C 1.514 176.038 174.600 -0.127 0.000 1.037 159 S CA 0.625 58.765 58.200 -0.100 0.000 0.920 159 S CB 0.632 63.756 63.200 -0.127 0.000 0.800 159 S HN 0.336 nan 8.310 nan 0.000 0.505 160 G N 0.699 109.433 108.800 -0.109 0.000 2.179 160 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 160 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 160 G C -0.106 174.722 174.900 -0.119 0.000 0.990 160 G CA -0.145 44.895 45.100 -0.098 0.000 0.646 160 G HN 0.478 nan 8.290 nan 0.000 0.517 161 Q N 1.258 120.959 119.800 -0.166 0.000 2.354 161 Q HA 0.531 4.871 4.340 -0.000 0.000 0.244 161 Q C 0.968 176.918 176.000 -0.085 0.000 0.969 161 Q CA 0.462 56.162 55.803 -0.172 0.000 0.885 161 Q CB 1.392 29.959 28.738 -0.285 0.000 1.241 161 Q HN 0.807 nan 8.270 nan 0.000 0.461 162 S N 0.378 116.042 115.700 -0.060 0.000 2.593 162 S HA 0.070 4.540 4.470 -0.000 0.000 0.269 162 S C 1.020 175.614 174.600 -0.011 0.000 1.334 162 S CA -0.673 57.510 58.200 -0.029 0.000 1.015 162 S CB 0.567 63.753 63.200 -0.022 0.000 0.912 162 S HN 0.595 nan 8.310 nan 0.000 0.541 163 L N 0.819 122.043 121.223 0.000 0.000 2.191 163 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 163 L C 2.008 178.888 176.870 0.017 0.000 1.103 163 L CA 1.838 56.687 54.840 0.014 0.000 0.769 163 L CB -1.281 40.786 42.059 0.014 0.000 0.908 163 L HN 0.805 nan 8.230 nan 0.000 0.438 164 E N -0.945 119.261 120.200 0.009 0.000 2.107 164 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 164 E C 2.138 178.746 176.600 0.013 0.000 0.982 164 E CA 0.932 57.337 56.400 0.008 0.000 0.809 164 E CB -0.267 29.434 29.700 0.001 0.000 0.756 164 E HN 0.436 nan 8.360 nan 0.000 0.459 165 Q N 0.241 120.049 119.800 0.014 0.000 2.046 165 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 165 Q C 1.889 177.934 176.000 0.075 0.000 0.975 165 Q CA 1.156 56.976 55.803 0.029 0.000 0.836 165 Q CB -0.145 28.596 28.738 0.006 0.000 0.896 165 Q HN 0.218 nan 8.270 nan 0.000 0.428 166 I N 0.273 120.895 120.570 0.087 0.000 2.226 166 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 166 I C 2.128 178.302 176.117 0.096 0.000 1.100 166 I CA 1.387 62.771 61.300 0.141 0.000 1.374 166 I CB -1.783 36.288 38.000 0.118 0.000 1.057 166 I HN 0.229 nan 8.210 nan 0.000 0.413 167 A N 1.080 123.934 122.820 0.056 0.000 1.883 167 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 167 A C 2.390 179.987 177.584 0.022 0.000 1.186 167 A CA 1.815 53.874 52.037 0.036 0.000 0.624 167 A CB -0.511 18.502 19.000 0.022 0.000 0.822 167 A HN 0.379 nan 8.150 nan 0.000 0.444 168 K N -0.423 119.983 120.400 0.010 0.000 2.025 168 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 168 K C 1.452 178.020 176.600 -0.053 0.000 1.049 168 K CA 1.421 57.697 56.287 -0.020 0.000 0.933 168 K CB -0.251 32.233 32.500 -0.027 0.000 0.714 168 K HN 0.382 nan 8.250 nan 0.000 0.438 169 D N 0.111 120.476 120.400 -0.058 0.000 2.264 169 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 169 D C 1.611 177.882 176.300 -0.049 0.000 0.966 169 D CA 1.389 55.276 54.000 -0.188 0.000 0.864 169 D CB -0.153 40.526 40.800 -0.202 0.000 0.933 169 D HN 0.362 nan 8.370 nan 0.000 0.499 170 T N -2.594 111.993 114.554 0.055 0.000 3.122 170 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 170 T C 1.252 175.990 174.700 0.063 0.000 1.067 170 T CA -0.081 62.080 62.100 0.102 0.000 0.966 170 T CB 0.416 69.359 68.868 0.125 0.000 1.002 170 T HN -0.173 nan 8.240 nan 0.000 0.542 171 D N 1.613 122.025 120.400 0.020 0.000 2.123 171 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 171 D C 1.112 177.416 176.300 0.007 0.000 0.992 171 D CA 1.157 55.159 54.000 0.003 0.000 0.833 171 D CB 0.309 41.102 40.800 -0.012 0.000 0.954 171 D HN 0.440 nan 8.370 nan 0.000 0.455 172 R N -0.626 119.889 120.500 0.024 0.000 2.922 172 R HA 0.309 4.649 4.340 -0.000 0.000 0.256 172 R C -1.157 175.203 176.300 0.100 0.000 1.138 172 R CA -0.935 55.192 56.100 0.044 0.000 0.995 172 R CB 0.836 31.158 30.300 0.037 0.000 1.226 172 R HN -0.070 nan 8.270 nan 0.000 0.481 173 D N 1.236 121.711 120.400 0.125 0.000 2.531 173 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 173 D C -1.000 175.374 176.300 0.124 0.000 1.144 173 D CA 1.017 55.078 54.000 0.102 0.000 0.869 173 D CB 0.202 41.086 40.800 0.140 0.000 1.160 173 D HN 0.122 nan 8.370 nan 0.000 0.484 174 F N 4.684 124.505 119.950 -0.215 0.000 2.532 174 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 174 F C -1.504 174.122 175.800 -0.291 0.000 1.112 174 F CA -1.230 56.667 58.000 -0.171 0.000 1.082 174 F CB -0.233 38.676 39.000 -0.152 0.000 1.319 174 F HN 0.185 nan 8.300 nan 0.000 0.457 175 Y N 5.374 125.658 120.300 -0.028 0.000 2.301 175 Y HA 0.631 5.181 4.550 -0.000 0.000 0.328 175 Y C 0.378 176.064 175.900 -0.356 0.000 1.242 175 Y CA -0.181 57.804 58.100 -0.192 0.000 1.323 175 Y CB 1.218 39.642 38.460 -0.060 0.000 1.266 175 Y HN 0.454 nan 8.280 nan 0.000 0.527 176 M N 1.248 120.740 119.600 -0.180 0.000 2.465 176 M HA 0.308 4.788 4.480 -0.000 0.000 0.284 176 M C -0.750 175.497 176.300 -0.089 0.000 1.212 176 M CA -0.845 54.323 55.300 -0.220 0.000 0.910 176 M CB 2.531 34.869 32.600 -0.435 0.000 1.725 176 M HN 0.683 nan 8.290 nan 0.000 0.477 177 S N 0.741 116.410 115.700 -0.052 0.000 2.645 177 S HA 0.621 5.091 4.470 -0.000 0.000 0.266 177 S C 1.038 175.616 174.600 -0.037 0.000 1.258 177 S CA -0.137 58.052 58.200 -0.018 0.000 0.990 177 S CB 1.334 64.535 63.200 0.002 0.000 0.967 177 S HN 0.804 nan 8.310 nan 0.000 0.556 178 A N 1.459 124.264 122.820 -0.026 0.000 1.908 178 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 178 A C 2.167 179.738 177.584 -0.022 0.000 1.181 178 A CA 1.798 53.818 52.037 -0.028 0.000 0.627 178 A CB -0.961 18.020 19.000 -0.031 0.000 0.818 178 A HN 0.839 nan 8.150 nan 0.000 0.445 179 K N 0.366 120.755 120.400 -0.018 0.000 2.032 179 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 179 K C 1.757 178.362 176.600 0.009 0.000 1.048 179 K CA 2.208 58.492 56.287 -0.004 0.000 0.927 179 K CB -0.409 32.090 32.500 -0.002 0.000 0.712 179 K HN 0.686 nan 8.250 nan 0.000 0.441 180 E N 0.018 120.219 120.200 0.001 0.000 2.072 180 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 180 E C 2.022 178.632 176.600 0.017 0.000 0.985 180 E CA 1.064 57.472 56.400 0.014 0.000 0.801 180 E CB -0.184 29.507 29.700 -0.015 0.000 0.750 180 E HN 0.438 nan 8.360 nan 0.000 0.452 181 A N 1.816 124.613 122.820 -0.038 0.000 2.019 181 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 181 A C 2.095 179.708 177.584 0.047 0.000 1.164 181 A CA 1.207 53.226 52.037 -0.030 0.000 0.644 181 A CB -0.285 18.666 19.000 -0.082 0.000 0.805 181 A HN -0.032 nan 8.150 nan 0.000 0.449 182 K N 0.169 120.587 120.400 0.030 0.000 2.001 182 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 182 K C 1.884 178.513 176.600 0.049 0.000 1.048 182 K CA 1.878 58.182 56.287 0.028 0.000 0.932 182 K CB -0.299 32.212 32.500 0.019 0.000 0.715 182 K HN 0.394 nan 8.250 nan 0.000 0.437 183 E N -0.339 119.901 120.200 0.066 0.000 2.265 183 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 183 E C 1.742 178.411 176.600 0.115 0.000 0.996 183 E CA 1.014 57.460 56.400 0.076 0.000 0.832 183 E CB -0.337 29.412 29.700 0.082 0.000 0.756 183 E HN 0.357 nan 8.360 nan 0.000 0.491 184 Y N -0.952 119.351 120.300 0.005 0.000 2.475 184 Y HA 0.140 4.690 4.550 -0.000 0.000 0.289 184 Y C 1.545 177.445 175.900 0.000 0.000 1.121 184 Y CA 1.454 59.566 58.100 0.020 0.000 1.257 184 Y CB 0.472 38.944 38.460 0.020 0.000 1.026 184 Y HN 0.146 nan 8.280 nan 0.000 0.555 185 G N -0.599 108.237 108.800 0.060 0.000 2.179 185 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 185 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 185 G C 0.941 175.840 174.900 -0.001 0.000 0.990 185 G CA 0.335 45.424 45.100 -0.018 0.000 0.646 185 G HN 0.375 nan 8.290 nan 0.000 0.517 186 L N 0.331 121.593 121.223 0.066 0.000 2.217 186 L HA 0.324 4.664 4.340 -0.000 0.000 0.211 186 L C 1.674 178.514 176.870 -0.051 0.000 1.107 186 L CA 1.474 56.325 54.840 0.018 0.000 0.783 186 L CB -0.256 41.830 42.059 0.044 0.000 0.919 186 L HN 0.638 nan 8.230 nan 0.000 0.442 187 I N -6.111 114.431 120.570 -0.047 0.000 3.145 187 I HA 0.369 4.539 4.170 -0.000 0.000 0.313 187 I C -0.262 175.806 176.117 -0.082 0.000 1.122 187 I CA -0.832 60.415 61.300 -0.088 0.000 0.987 187 I CB 1.792 39.753 38.000 -0.065 0.000 1.236 187 I HN -0.251 nan 8.210 nan 0.000 0.453 188 D N 0.771 121.093 120.400 -0.129 0.000 2.338 188 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 188 D C 0.142 176.441 176.300 -0.002 0.000 0.967 188 D CA 0.996 54.942 54.000 -0.090 0.000 0.896 188 D CB 0.703 41.404 40.800 -0.165 0.000 1.028 188 D HN 0.508 nan 8.370 nan 0.000 0.493 189 K N 0.560 120.997 120.400 0.063 0.000 2.527 189 K HA 0.392 4.712 4.320 -0.000 0.000 0.260 189 K C -1.786 174.923 176.600 0.182 0.000 0.937 189 K CA -0.534 55.850 56.287 0.162 0.000 0.826 189 K CB 2.813 35.479 32.500 0.276 0.000 1.359 189 K HN -0.311 nan 8.250 nan 0.000 0.434 190 V N 5.056 125.027 119.914 0.094 0.000 2.350 190 V HA 0.259 4.379 4.120 -0.000 0.000 0.276 190 V C 0.278 176.387 176.094 0.024 0.000 1.028 190 V CA -0.720 61.611 62.300 0.052 0.000 0.860 190 V CB 1.074 32.900 31.823 0.005 0.000 0.990 190 V HN 0.681 nan 8.190 nan 0.000 0.453 191 L N 6.797 128.025 121.223 0.009 0.000 2.436 191 L HA 0.131 4.471 4.340 -0.000 0.000 0.244 191 L C 1.193 178.040 176.870 -0.038 0.000 1.396 191 L CA 0.209 55.022 54.840 -0.045 0.000 1.217 191 L CB -0.751 41.257 42.059 -0.085 0.000 1.420 191 L HN 0.771 nan 8.230 nan 0.000 0.434 192 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.773 55.803 -0.049 0.000 1.022 192 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481