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 1rte_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.932 174.900 0.054 0.000 0.946 2 G CA 0.000 45.131 45.100 0.052 0.000 0.502 3 L N 0.347 121.611 121.223 0.068 0.000 2.043 3 L HA 0.037 4.376 4.340 -0.000 0.000 0.212 3 L C 2.497 179.388 176.870 0.035 0.000 1.075 3 L CA 2.087 56.961 54.840 0.058 0.000 0.752 3 L CB -0.639 41.453 42.059 0.055 0.000 0.891 3 L HN 0.577 nan 8.230 nan 0.000 0.432 4 L N -1.449 119.792 121.223 0.029 0.000 2.027 4 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 4 L C 2.684 179.564 176.870 0.017 0.000 1.074 4 L CA 1.510 56.361 54.840 0.020 0.000 0.745 4 L CB -0.869 41.200 42.059 0.017 0.000 0.898 4 L HN 0.368 nan 8.230 nan 0.000 0.433 5 S N -0.166 115.545 115.700 0.018 0.000 2.368 5 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 5 S C 2.123 176.732 174.600 0.013 0.000 1.030 5 S CA 1.248 59.457 58.200 0.014 0.000 0.999 5 S CB -0.059 63.149 63.200 0.014 0.000 0.844 5 S HN 0.305 nan 8.310 nan 0.000 0.459 6 R N 0.236 120.747 120.500 0.018 0.000 2.096 6 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 6 R C 2.336 178.645 176.300 0.014 0.000 1.127 6 R CA 1.389 57.498 56.100 0.016 0.000 0.968 6 R CB -0.475 29.838 30.300 0.022 0.000 0.861 6 R HN 0.416 nan 8.270 nan 0.000 0.440 7 L N 0.162 121.394 121.223 0.015 0.000 2.141 7 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 7 L C 2.389 179.264 176.870 0.009 0.000 1.094 7 L CA 1.238 56.085 54.840 0.012 0.000 0.763 7 L CB -0.291 41.775 42.059 0.012 0.000 0.908 7 L HN 0.143 nan 8.230 nan 0.000 0.437 8 R N 0.195 120.701 120.500 0.009 0.000 2.237 8 R HA -0.105 4.234 4.340 -0.000 0.000 0.219 8 R C 1.294 177.597 176.300 0.005 0.000 1.080 8 R CA 0.807 56.911 56.100 0.007 0.000 0.995 8 R CB -0.010 30.293 30.300 0.007 0.000 0.875 8 R HN 0.288 nan 8.270 nan 0.000 0.462 9 K N -0.031 120.372 120.400 0.006 0.000 2.440 9 K HA 0.186 4.506 4.320 -0.000 0.000 0.206 9 K C -0.244 176.359 176.600 0.004 0.000 1.025 9 K CA -0.137 56.152 56.287 0.004 0.000 1.135 9 K CB 0.610 33.112 32.500 0.004 0.000 0.856 9 K HN -0.013 nan 8.250 nan 0.000 0.502 10 R N 1.083 121.585 120.500 0.005 0.000 3.525 10 R HA -0.147 4.193 4.340 -0.000 0.000 0.276 10 R C -0.909 175.393 176.300 0.004 0.000 1.116 10 R CA 0.595 56.697 56.100 0.004 0.000 0.745 10 R CB -1.443 28.859 30.300 0.003 0.000 1.185 10 R HN 0.211 nan 8.270 nan 0.000 0.454 11 E N 1.472 121.676 120.200 0.006 0.000 2.249 11 E HA 0.240 4.590 4.350 -0.000 0.000 0.280 11 E C -1.760 174.844 176.600 0.008 0.000 1.016 11 E CA -2.010 54.394 56.400 0.006 0.000 0.830 11 E CB 0.707 30.411 29.700 0.007 0.000 1.081 11 E HN 0.071 nan 8.360 nan 0.000 0.395 12 P HA 0.150 nan 4.420 nan 0.000 0.272 12 P C 0.111 177.419 177.300 0.015 0.000 1.223 12 P CA -0.106 62.999 63.100 0.008 0.000 0.784 12 P CB 0.744 32.447 31.700 0.005 0.000 0.923 13 I N 1.635 122.215 120.570 0.016 0.000 2.517 13 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 13 I C 1.528 177.663 176.117 0.029 0.000 1.106 13 I CA 0.091 61.407 61.300 0.025 0.000 1.402 13 I CB 0.270 38.281 38.000 0.017 0.000 1.399 13 I HN 0.417 nan 8.210 nan 0.000 0.535 14 S N 6.004 121.734 115.700 0.050 0.000 2.614 14 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 14 S C 1.175 175.812 174.600 0.063 0.000 1.303 14 S CA -0.715 57.520 58.200 0.057 0.000 1.000 14 S CB 1.283 64.534 63.200 0.085 0.000 0.935 14 S HN 0.537 nan 8.310 nan 0.000 0.551 15 I N 0.467 121.066 120.570 0.049 0.000 2.151 15 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 15 I C 2.311 178.464 176.117 0.059 0.000 1.080 15 I CA 2.017 63.336 61.300 0.030 0.000 1.339 15 I CB -0.624 37.378 38.000 0.004 0.000 1.039 15 I HN 0.850 nan 8.210 nan 0.000 0.409 16 Y N 1.987 122.268 120.300 -0.032 0.000 2.069 16 Y HA -0.393 4.157 4.550 -0.000 0.000 0.278 16 Y C 2.285 178.180 175.900 -0.008 0.000 1.175 16 Y CA 2.198 60.286 58.100 -0.019 0.000 1.134 16 Y CB -0.373 38.084 38.460 -0.005 0.000 0.965 16 Y HN 0.192 nan 8.280 nan 0.000 0.498 17 D N -0.016 120.458 120.400 0.125 0.000 2.144 17 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 17 D C 2.072 178.341 176.300 -0.052 0.000 0.978 17 D CA 1.826 55.829 54.000 0.004 0.000 0.833 17 D CB -0.315 40.551 40.800 0.110 0.000 0.961 17 D HN 0.654 nan 8.370 nan 0.000 0.470 18 K N 1.231 121.617 120.400 -0.023 0.000 2.365 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 18 K C 1.971 178.537 176.600 -0.057 0.000 1.045 18 K CA 0.767 57.034 56.287 -0.033 0.000 0.962 18 K CB -0.298 32.192 32.500 -0.018 0.000 0.759 18 K HN 0.293 nan 8.250 nan 0.000 0.469 19 I N -3.442 117.077 120.570 -0.084 0.000 3.883 19 I HA 0.413 4.583 4.170 -0.000 0.000 0.326 19 I C 0.647 176.690 176.117 -0.125 0.000 1.283 19 I CA 0.166 61.409 61.300 -0.096 0.000 1.161 19 I CB 0.512 38.452 38.000 -0.099 0.000 1.012 19 I HN 0.263 nan 8.210 nan 0.000 0.421 20 G N 0.790 109.496 108.800 -0.157 0.000 2.154 20 G HA2 0.047 4.007 3.960 -0.000 0.000 0.186 20 G HA3 0.047 4.007 3.960 -0.000 0.000 0.186 20 G C 0.730 175.477 174.900 -0.255 0.000 1.000 20 G CA -0.257 44.749 45.100 -0.157 0.000 0.664 20 G HN 1.311 nan 8.290 nan 0.000 0.513 21 G N -0.429 108.068 108.800 -0.505 0.000 2.575 21 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.267 21 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.267 21 G C 0.542 175.098 174.900 -0.573 0.000 1.264 21 G CA 1.210 45.721 45.100 -0.982 0.000 0.935 21 G HN 1.712 nan 8.290 nan 0.000 0.568 22 H N 0.576 119.454 119.070 -0.320 0.000 2.319 22 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 22 H C 2.626 177.953 175.328 -0.002 0.000 1.097 22 H CA 2.805 58.864 56.048 0.019 0.000 1.285 22 H CB -0.045 29.800 29.762 0.137 0.000 1.368 22 H HN 0.658 nan 8.280 nan 0.000 0.495 23 E N -0.440 119.805 120.200 0.075 0.000 2.106 23 E HA -0.136 4.213 4.350 -0.000 0.000 0.192 23 E C 2.391 178.973 176.600 -0.030 0.000 0.984 23 E CA 0.624 57.050 56.400 0.042 0.000 0.806 23 E CB -0.107 29.621 29.700 0.047 0.000 0.750 23 E HN 0.607 nan 8.360 nan 0.000 0.458 24 A N 1.655 124.429 122.820 -0.076 0.000 1.877 24 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 24 A C 2.178 179.717 177.584 -0.075 0.000 1.186 24 A CA 1.031 53.019 52.037 -0.082 0.000 0.620 24 A CB -0.475 18.454 19.000 -0.117 0.000 0.822 24 A HN 0.120 nan 8.150 nan 0.000 0.443 25 I N -0.150 120.359 120.570 -0.102 0.000 2.264 25 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 25 I C 2.388 178.494 176.117 -0.018 0.000 1.111 25 I CA 1.588 62.859 61.300 -0.048 0.000 1.382 25 I CB -1.324 36.657 38.000 -0.032 0.000 1.060 25 I HN 0.494 nan 8.210 nan 0.000 0.418 26 E N 0.617 120.771 120.200 -0.077 0.000 2.072 26 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 26 E C 2.417 179.038 176.600 0.037 0.000 0.985 26 E CA 1.122 57.510 56.400 -0.020 0.000 0.801 26 E CB 0.104 29.793 29.700 -0.017 0.000 0.750 26 E HN 0.249 nan 8.360 nan 0.000 0.452 27 V N 0.746 120.672 119.914 0.020 0.000 2.295 27 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 27 V C 2.358 178.479 176.094 0.046 0.000 1.049 27 V CA 1.293 63.610 62.300 0.030 0.000 1.024 27 V CB -0.296 31.533 31.823 0.010 0.000 0.648 27 V HN 0.136 nan 8.190 nan 0.000 0.447 28 V N -0.433 119.500 119.914 0.033 0.000 2.343 28 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 28 V C 2.401 178.567 176.094 0.121 0.000 1.051 28 V CA 1.886 64.209 62.300 0.038 0.000 1.036 28 V CB -0.319 31.488 31.823 -0.027 0.000 0.654 28 V HN 0.404 nan 8.190 nan 0.000 0.451 29 V N -0.131 119.887 119.914 0.173 0.000 2.358 29 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 29 V C 2.548 178.843 176.094 0.335 0.000 1.047 29 V CA 2.147 64.638 62.300 0.317 0.000 1.035 29 V CB -0.566 31.452 31.823 0.325 0.000 0.658 29 V HN 0.597 nan 8.190 nan 0.000 0.452 30 E N 0.829 121.157 120.200 0.213 0.000 2.038 30 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 30 E C 1.868 178.547 176.600 0.131 0.000 1.000 30 E CA 2.012 58.510 56.400 0.163 0.000 0.803 30 E CB -0.520 29.238 29.700 0.096 0.000 0.750 30 E HN 0.618 nan 8.360 nan 0.000 0.448 31 D N -1.118 119.348 120.400 0.109 0.000 2.117 31 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 31 D C 1.802 178.149 176.300 0.078 0.000 0.987 31 D CA 1.201 55.246 54.000 0.074 0.000 0.829 31 D CB -0.458 40.380 40.800 0.064 0.000 0.961 31 D HN 0.280 nan 8.370 nan 0.000 0.460 32 F N 0.117 120.027 119.950 -0.067 0.000 2.091 32 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 32 F C 1.872 177.512 175.800 -0.267 0.000 1.103 32 F CA 1.612 59.511 58.000 -0.168 0.000 1.228 32 F CB -0.934 37.949 39.000 -0.196 0.000 0.984 32 F HN 0.068 nan 8.300 nan 0.000 0.477 33 Y N -0.724 119.405 120.300 -0.285 0.000 2.373 33 Y HA -0.117 4.433 4.550 -0.000 0.000 0.293 33 Y C 2.456 178.144 175.900 -0.354 0.000 1.129 33 Y CA 1.008 58.812 58.100 -0.494 0.000 1.226 33 Y CB -0.475 37.778 38.460 -0.344 0.000 1.000 33 Y HN -0.084 nan 8.280 nan 0.000 0.549 34 V N 0.330 120.195 119.914 -0.083 0.000 2.282 34 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 34 V C 2.216 178.195 176.094 -0.192 0.000 1.057 34 V CA 2.101 64.340 62.300 -0.101 0.000 1.032 34 V CB -0.494 31.299 31.823 -0.050 0.000 0.645 34 V HN 0.373 nan 8.190 nan 0.000 0.447 35 R N -0.714 119.629 120.500 -0.262 0.000 2.081 35 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 35 R C 2.234 178.098 176.300 -0.727 0.000 1.131 35 R CA 1.428 57.262 56.100 -0.444 0.000 0.960 35 R CB -0.612 29.459 30.300 -0.382 0.000 0.856 35 R HN 0.390 nan 8.270 nan 0.000 0.436 36 V N 1.471 120.979 119.914 -0.676 0.000 2.295 36 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 36 V C 2.171 178.091 176.094 -0.289 0.000 1.049 36 V CA 1.611 63.587 62.300 -0.539 0.000 1.024 36 V CB -0.325 31.113 31.823 -0.641 0.000 0.648 36 V HN 0.304 nan 8.190 nan 0.000 0.447 37 L N -0.108 120.958 121.223 -0.260 0.000 2.376 37 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 37 L C 2.250 179.072 176.870 -0.080 0.000 1.133 37 L CA 1.021 55.782 54.840 -0.131 0.000 0.816 37 L CB -0.516 41.465 42.059 -0.130 0.000 0.933 37 L HN 0.357 nan 8.230 nan 0.000 0.449 38 A N -1.737 121.009 122.820 -0.122 0.000 2.308 38 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 38 A C 0.580 178.138 177.584 -0.044 0.000 1.216 38 A CA -0.059 51.933 52.037 -0.074 0.000 0.864 38 A CB -0.107 18.842 19.000 -0.085 0.000 0.902 38 A HN 0.174 nan 8.150 nan 0.000 0.499 39 D N 0.958 121.329 120.400 -0.049 0.000 2.347 39 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 39 D C 0.541 176.898 176.300 0.096 0.000 1.149 39 D CA -0.156 53.875 54.000 0.052 0.000 0.850 39 D CB 0.747 41.629 40.800 0.136 0.000 1.061 39 D HN 0.441 nan 8.370 nan 0.000 0.487 40 D N 2.837 123.294 120.400 0.095 0.000 2.265 40 D HA -0.217 4.422 4.640 -0.000 0.000 0.208 40 D C 0.744 177.126 176.300 0.137 0.000 0.977 40 D CA 0.794 54.852 54.000 0.097 0.000 0.871 40 D CB 0.321 41.169 40.800 0.079 0.000 0.925 40 D HN 0.414 nan 8.370 nan 0.000 0.485 41 Q N -0.301 119.610 119.800 0.184 0.000 2.432 41 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 41 Q C 2.103 178.298 176.000 0.325 0.000 0.945 41 Q CA 0.281 56.239 55.803 0.258 0.000 0.924 41 Q CB 0.764 29.676 28.738 0.290 0.000 1.016 41 Q HN 0.491 nan 8.270 nan 0.000 0.503 42 L N -0.842 120.558 121.223 0.295 0.000 2.730 42 L HA 0.051 4.391 4.340 -0.000 0.000 0.236 42 L C 2.208 179.349 176.870 0.451 0.000 1.061 42 L CA 0.511 55.596 54.840 0.408 0.000 0.898 42 L CB -0.108 42.136 42.059 0.308 0.000 1.270 42 L HN 0.030 nan 8.230 nan 0.000 0.500 43 S N 1.302 117.166 115.700 0.273 0.000 2.387 43 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 43 S C 2.129 176.881 174.600 0.254 0.000 1.035 43 S CA 1.157 59.508 58.200 0.251 0.000 1.014 43 S CB -0.566 62.703 63.200 0.116 0.000 0.836 43 S HN 0.347 nan 8.310 nan 0.000 0.466 44 A N 1.169 124.056 122.820 0.111 0.000 1.978 44 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 44 A C 1.870 179.380 177.584 -0.124 0.000 1.170 44 A CA 1.360 53.368 52.037 -0.047 0.000 0.636 44 A CB -1.180 17.716 19.000 -0.173 0.000 0.810 44 A HN 0.529 nan 8.150 nan 0.000 0.448 45 F N -1.493 118.385 119.950 -0.119 0.000 2.236 45 F HA -0.162 4.365 4.527 -0.000 0.000 0.302 45 F C 1.417 176.931 175.800 -0.476 0.000 1.073 45 F CA 1.364 59.144 58.000 -0.367 0.000 1.336 45 F CB -0.325 38.315 39.000 -0.600 0.000 1.040 45 F HN 0.260 nan 8.300 nan 0.000 0.507 46 F N -2.157 117.870 119.950 0.129 0.000 2.653 46 F HA 0.165 4.692 4.527 -0.000 0.000 0.304 46 F C 2.030 177.833 175.800 0.005 0.000 1.092 46 F CA 0.015 58.048 58.000 0.056 0.000 1.279 46 F CB -0.427 38.596 39.000 0.039 0.000 1.044 46 F HN -0.232 nan 8.300 nan 0.000 0.564 47 S N 0.338 116.104 115.700 0.109 0.000 2.440 47 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 47 S C 2.130 176.748 174.600 0.031 0.000 1.010 47 S CA 1.508 59.741 58.200 0.054 0.000 0.972 47 S CB -0.431 62.774 63.200 0.009 0.000 0.774 47 S HN 0.436 nan 8.310 nan 0.000 0.501 48 G N 0.098 108.910 108.800 0.020 0.000 3.337 48 G HA2 0.296 4.256 3.960 -0.000 0.000 0.246 48 G HA3 0.296 4.256 3.960 -0.000 0.000 0.246 48 G C -0.031 174.877 174.900 0.014 0.000 1.131 48 G CA -0.175 44.928 45.100 0.005 0.000 0.773 48 G HN 0.440 nan 8.290 nan 0.000 0.544 49 T N 0.871 115.451 114.554 0.044 0.000 2.824 49 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 49 T C -0.256 174.450 174.700 0.011 0.000 0.995 49 T CA -0.647 61.480 62.100 0.046 0.000 1.009 49 T CB 1.672 70.623 68.868 0.138 0.000 0.955 49 T HN 0.097 nan 8.240 nan 0.000 0.452 50 N N 3.685 122.378 118.700 -0.011 0.000 2.402 50 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 50 N C 1.048 176.519 175.510 -0.065 0.000 1.167 50 N CA -0.282 52.749 53.050 -0.031 0.000 0.949 50 N CB 0.417 38.887 38.487 -0.028 0.000 1.212 50 N HN 0.462 nan 8.380 nan 0.000 0.493 51 M N 1.466 121.010 119.600 -0.093 0.000 2.254 51 M HA -0.072 4.407 4.480 -0.000 0.000 0.265 51 M C 1.693 177.891 176.300 -0.171 0.000 1.066 51 M CA 0.812 56.001 55.300 -0.185 0.000 1.123 51 M CB -1.020 31.461 32.600 -0.198 0.000 1.388 51 M HN 0.387 nan 8.290 nan 0.000 0.425 52 S N 0.172 115.814 115.700 -0.097 0.000 2.368 52 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 52 S C 2.005 176.573 174.600 -0.054 0.000 1.030 52 S CA 1.246 59.407 58.200 -0.063 0.000 0.999 52 S CB -0.310 62.868 63.200 -0.036 0.000 0.844 52 S HN 0.444 nan 8.310 nan 0.000 0.459 53 R N 0.552 121.021 120.500 -0.052 0.000 2.066 53 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 53 R C 2.356 178.631 176.300 -0.041 0.000 1.131 53 R CA 1.116 57.194 56.100 -0.036 0.000 0.955 53 R CB -0.455 29.827 30.300 -0.031 0.000 0.851 53 R HN 0.338 nan 8.270 nan 0.000 0.432 54 L N 1.805 122.978 121.223 -0.084 0.000 2.012 54 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 54 L C 1.805 178.620 176.870 -0.091 0.000 1.073 54 L CA 1.924 56.705 54.840 -0.098 0.000 0.748 54 L CB -0.432 41.506 42.059 -0.201 0.000 0.891 54 L HN 0.079 nan 8.230 nan 0.000 0.431 55 K N -0.638 119.667 120.400 -0.159 0.000 2.103 55 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 55 K C 1.996 178.632 176.600 0.061 0.000 1.048 55 K CA 1.205 57.472 56.287 -0.033 0.000 0.930 55 K CB -0.689 31.790 32.500 -0.036 0.000 0.716 55 K HN 0.591 nan 8.250 nan 0.000 0.444 56 G N 2.006 110.829 108.800 0.038 0.000 2.404 56 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 56 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 56 G C 1.454 176.417 174.900 0.106 0.000 1.174 56 G CA 0.542 45.685 45.100 0.072 0.000 0.780 56 G HN 0.094 nan 8.290 nan 0.000 0.537 57 K N 0.230 120.690 120.400 0.100 0.000 2.097 57 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 57 K C 2.432 179.184 176.600 0.253 0.000 1.049 57 K CA 1.275 57.675 56.287 0.187 0.000 0.933 57 K CB -0.446 32.154 32.500 0.166 0.000 0.717 57 K HN 0.389 nan 8.250 nan 0.000 0.442 58 Q N 0.861 120.736 119.800 0.124 0.000 2.123 58 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 58 Q C 1.960 177.921 176.000 -0.064 0.000 0.966 58 Q CA 0.949 56.722 55.803 -0.050 0.000 0.845 58 Q CB -0.104 28.636 28.738 0.004 0.000 0.907 58 Q HN 0.013 nan 8.270 nan 0.000 0.439 59 V N 0.856 120.822 119.914 0.085 0.000 2.287 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 59 V C 1.992 178.181 176.094 0.157 0.000 1.053 59 V CA 2.349 64.716 62.300 0.112 0.000 1.027 59 V CB -0.543 31.322 31.823 0.071 0.000 0.646 59 V HN 0.454 nan 8.190 nan 0.000 0.447 60 E N -0.724 119.602 120.200 0.211 0.000 2.051 60 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 60 E C 2.020 178.774 176.600 0.256 0.000 0.991 60 E CA 1.697 58.257 56.400 0.267 0.000 0.799 60 E CB -0.280 29.614 29.700 0.323 0.000 0.748 60 E HN 0.609 nan 8.360 nan 0.000 0.449 61 F N 0.504 120.517 119.950 0.106 0.000 2.102 61 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 61 F C 1.840 177.643 175.800 0.004 0.000 1.105 61 F CA 1.235 59.133 58.000 -0.170 0.000 1.239 61 F CB -0.066 38.655 39.000 -0.465 0.000 0.991 61 F HN -0.066 nan 8.300 nan 0.000 0.474 62 F N 0.736 120.747 119.950 0.102 0.000 2.102 62 F HA -0.108 4.418 4.527 -0.000 0.000 0.298 62 F C 2.675 178.445 175.800 -0.049 0.000 1.105 62 F CA 0.871 58.870 58.000 -0.002 0.000 1.239 62 F CB -1.773 37.244 39.000 0.029 0.000 0.991 62 F HN 0.073 nan 8.300 nan 0.000 0.474 63 A N 0.193 123.151 122.820 0.231 0.000 1.873 63 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 63 A C 2.497 180.065 177.584 -0.027 0.000 1.193 63 A CA 2.519 54.673 52.037 0.196 0.000 0.629 63 A CB -1.404 17.738 19.000 0.237 0.000 0.826 63 A HN 0.322 nan 8.150 nan 0.000 0.447 64 A N -0.425 122.340 122.820 -0.091 0.000 1.908 64 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 64 A C 2.475 179.929 177.584 -0.216 0.000 1.181 64 A CA 2.203 54.136 52.037 -0.174 0.000 0.627 64 A CB -0.983 17.917 19.000 -0.166 0.000 0.818 64 A HN 1.191 nan 8.150 nan 0.000 0.445 65 A N -0.839 121.809 122.820 -0.287 0.000 2.015 65 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 65 A C 1.851 179.365 177.584 -0.116 0.000 1.163 65 A CA 1.260 53.143 52.037 -0.256 0.000 0.646 65 A CB -0.353 18.467 19.000 -0.301 0.000 0.806 65 A HN 0.465 nan 8.150 nan 0.000 0.448 66 L N -1.935 119.253 121.223 -0.059 0.000 2.640 66 L HA 0.305 4.645 4.340 -0.000 0.000 0.230 66 L C 1.390 178.273 176.870 0.022 0.000 1.123 66 L CA 0.528 55.368 54.840 -0.000 0.000 0.900 66 L CB 0.285 42.376 42.059 0.052 0.000 1.146 66 L HN 0.538 nan 8.230 nan 0.000 0.484 67 G N -0.073 108.690 108.800 -0.063 0.000 2.154 67 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.186 67 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.186 67 G C 0.486 175.218 174.900 -0.280 0.000 1.000 67 G CA -0.358 44.682 45.100 -0.101 0.000 0.664 67 G HN 0.445 nan 8.290 nan 0.000 0.513 68 G N 0.170 108.600 108.800 -0.617 0.000 2.572 68 G HA2 0.573 4.533 3.960 -0.000 0.000 0.261 68 G HA3 0.573 4.533 3.960 -0.000 0.000 0.261 68 G C -0.361 174.214 174.900 -0.543 0.000 1.197 68 G CA -0.299 44.020 45.100 -1.301 0.000 0.870 68 G HN 0.107 nan 8.290 nan 0.000 0.548 69 P HA 0.027 nan 4.420 nan 0.000 0.242 69 P C 0.056 177.292 177.300 -0.105 0.000 1.197 69 P CA 0.316 63.307 63.100 -0.182 0.000 0.765 69 P CB 0.220 31.857 31.700 -0.106 0.000 0.936 70 E N 1.821 121.956 120.200 -0.108 0.000 2.344 70 E HA 0.191 4.541 4.350 -0.000 0.000 0.270 70 E C -2.160 174.464 176.600 0.040 0.000 1.021 70 E CA -2.091 54.320 56.400 0.018 0.000 0.887 70 E CB -0.427 29.347 29.700 0.123 0.000 0.997 70 E HN 0.215 nan 8.360 nan 0.000 0.429 71 P HA -0.066 nan 4.420 nan 0.000 0.266 71 P C -0.838 176.541 177.300 0.133 0.000 1.215 71 P CA 0.140 63.280 63.100 0.066 0.000 0.763 71 P CB -0.089 31.632 31.700 0.036 0.000 0.806 72 Y N 3.356 123.678 120.300 0.037 0.000 2.393 72 Y HA 0.220 4.769 4.550 -0.000 0.000 0.338 72 Y C 1.285 177.232 175.900 0.079 0.000 1.029 72 Y CA -0.086 58.064 58.100 0.082 0.000 1.239 72 Y CB 0.563 39.100 38.460 0.128 0.000 1.170 72 Y HN 0.411 nan 8.280 nan 0.000 0.515 73 T N 1.761 116.073 114.554 -0.402 0.000 3.105 73 T HA 0.408 4.757 4.350 -0.000 0.000 0.253 73 T C 0.756 175.116 174.700 -0.566 0.000 1.047 73 T CA 0.150 62.026 62.100 -0.372 0.000 0.944 73 T CB -0.443 68.330 68.868 -0.159 0.000 1.016 73 T HN 0.714 nan 8.240 nan 0.000 0.544 74 G N 0.898 108.951 108.800 -1.245 0.000 2.531 74 G HA2 0.681 4.641 3.960 -0.000 0.000 0.281 74 G HA3 0.681 4.641 3.960 -0.000 0.000 0.281 74 G C -0.158 174.520 174.900 -0.371 0.000 1.382 74 G CA -0.577 44.102 45.100 -0.703 0.000 1.045 74 G HN 0.603 nan 8.290 nan 0.000 0.533 75 A N -0.486 122.322 122.820 -0.021 0.000 2.252 75 A HA 0.781 5.101 4.320 -0.000 0.000 0.305 75 A C -2.352 175.369 177.584 0.227 0.000 1.097 75 A CA -1.173 50.907 52.037 0.072 0.000 0.849 75 A CB 0.441 19.452 19.000 0.019 0.000 1.142 75 A HN 0.444 nan 8.150 nan 0.000 0.499 76 P HA 0.093 nan 4.420 nan 0.000 0.271 76 P C 0.957 178.334 177.300 0.129 0.000 1.218 76 P CA -0.279 62.931 63.100 0.184 0.000 0.780 76 P CB 0.331 32.108 31.700 0.128 0.000 0.901 77 M N 2.004 121.681 119.600 0.128 0.000 2.108 77 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 77 M C 1.834 178.270 176.300 0.228 0.000 1.066 77 M CA 2.051 57.452 55.300 0.168 0.000 1.107 77 M CB -1.276 31.388 32.600 0.106 0.000 1.356 77 M HN 0.444 nan 8.290 nan 0.000 0.406 78 K N 0.305 120.788 120.400 0.137 0.000 2.026 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 78 K C 2.142 178.796 176.600 0.090 0.000 1.048 78 K CA 1.612 57.965 56.287 0.110 0.000 0.929 78 K CB -0.145 32.399 32.500 0.073 0.000 0.713 78 K HN 0.415 nan 8.250 nan 0.000 0.439 79 Q N 0.230 120.069 119.800 0.064 0.000 2.119 79 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 79 Q C 1.874 177.872 176.000 -0.005 0.000 0.972 79 Q CA 1.403 57.225 55.803 0.032 0.000 0.847 79 Q CB 0.113 28.868 28.738 0.029 0.000 0.903 79 Q HN 0.203 nan 8.270 nan 0.000 0.433 80 V N 0.635 120.520 119.914 -0.049 0.000 2.343 80 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 80 V C 1.497 177.437 176.094 -0.256 0.000 1.051 80 V CA 2.315 64.498 62.300 -0.194 0.000 1.036 80 V CB -0.521 31.086 31.823 -0.359 0.000 0.654 80 V HN 0.496 nan 8.190 nan 0.000 0.451 81 H N -0.662 118.411 119.070 0.005 0.000 2.547 81 H HA 0.124 4.680 4.556 -0.000 0.000 0.272 81 H C 1.360 176.697 175.328 0.015 0.000 0.971 81 H CA -0.013 56.037 56.048 0.003 0.000 1.245 81 H CB 0.057 29.823 29.762 0.007 0.000 1.440 81 H HN 0.598 nan 8.280 nan 0.000 0.540 82 Q N 0.795 120.664 119.800 0.115 0.000 2.361 82 Q HA 0.145 4.485 4.340 -0.000 0.000 0.276 82 Q C 0.802 176.840 176.000 0.063 0.000 1.022 82 Q CA 0.529 56.382 55.803 0.083 0.000 0.898 82 Q CB 0.778 29.552 28.738 0.060 0.000 1.246 82 Q HN 0.425 nan 8.270 nan 0.000 0.410 83 G N 2.507 111.345 108.800 0.065 0.000 2.179 83 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 83 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 83 G C 0.757 175.697 174.900 0.066 0.000 0.977 83 G CA 0.374 45.507 45.100 0.054 0.000 0.641 83 G HN 0.688 nan 8.290 nan 0.000 0.533 84 R N 0.390 120.948 120.500 0.097 0.000 2.310 84 R HA 0.375 4.715 4.340 -0.000 0.000 0.202 84 R C 1.895 178.327 176.300 0.220 0.000 0.933 84 R CA 0.643 56.824 56.100 0.135 0.000 1.054 84 R CB -0.014 30.377 30.300 0.151 0.000 0.985 84 R HN 1.249 nan 8.270 nan 0.000 0.489 85 G N 1.991 110.899 108.800 0.180 0.000 2.221 85 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 85 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 85 G C 0.050 175.157 174.900 0.345 0.000 1.041 85 G CA -0.057 45.173 45.100 0.216 0.000 0.807 85 G HN 0.266 nan 8.290 nan 0.000 0.502 86 I N 1.772 122.498 120.570 0.259 0.000 2.352 86 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 86 I C 1.272 177.553 176.117 0.274 0.000 1.036 86 I CA 0.153 61.576 61.300 0.204 0.000 1.336 86 I CB 1.082 39.066 38.000 -0.025 0.000 1.407 86 I HN 0.334 nan 8.210 nan 0.000 0.497 87 T N 2.048 116.866 114.554 0.439 0.000 2.923 87 T HA 0.292 4.642 4.350 -0.000 0.000 0.281 87 T C 0.719 175.498 174.700 0.131 0.000 0.995 87 T CA -0.833 61.380 62.100 0.189 0.000 0.985 87 T CB 1.401 70.326 68.868 0.096 0.000 1.114 87 T HN 0.530 nan 8.240 nan 0.000 0.548 88 M N 0.456 120.102 119.600 0.076 0.000 2.213 88 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 88 M C 1.988 178.362 176.300 0.124 0.000 1.062 88 M CA 1.863 57.214 55.300 0.086 0.000 1.105 88 M CB -1.408 31.206 32.600 0.024 0.000 1.385 88 M HN 0.956 nan 8.290 nan 0.000 0.417 89 H N -1.114 117.928 119.070 -0.047 0.000 2.321 89 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 89 H C 1.727 177.020 175.328 -0.059 0.000 1.087 89 H CA 2.773 58.764 56.048 -0.095 0.000 1.319 89 H CB -0.457 29.186 29.762 -0.198 0.000 1.379 89 H HN 0.645 nan 8.280 nan 0.000 0.501 90 H N -1.600 117.390 119.070 -0.134 0.000 2.321 90 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 90 H C 1.977 177.225 175.328 -0.134 0.000 1.087 90 H CA 1.204 57.124 56.048 -0.213 0.000 1.319 90 H CB -0.375 29.277 29.762 -0.182 0.000 1.379 90 H HN 0.364 nan 8.280 nan 0.000 0.501 91 F N 1.467 121.400 119.950 -0.027 0.000 2.120 91 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 91 F C 2.324 178.099 175.800 -0.042 0.000 1.095 91 F CA 1.498 59.472 58.000 -0.043 0.000 1.249 91 F CB -0.186 38.787 39.000 -0.044 0.000 0.995 91 F HN -0.011 nan 8.300 nan 0.000 0.480 92 S N 0.669 116.438 115.700 0.116 0.000 2.383 92 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 92 S C 2.080 176.610 174.600 -0.117 0.000 1.026 92 S CA 1.248 59.471 58.200 0.039 0.000 0.981 92 S CB -0.446 62.800 63.200 0.077 0.000 0.818 92 S HN 0.366 nan 8.310 nan 0.000 0.472 93 L N 0.905 122.027 121.223 -0.168 0.000 2.046 93 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 93 L C 2.324 179.050 176.870 -0.241 0.000 1.077 93 L CA 0.894 55.592 54.840 -0.236 0.000 0.747 93 L CB -0.652 41.288 42.059 -0.198 0.000 0.896 93 L HN 0.207 nan 8.230 nan 0.000 0.432 94 V N 0.086 119.919 119.914 -0.135 0.000 2.358 94 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 94 V C 2.742 178.819 176.094 -0.028 0.000 1.047 94 V CA 1.757 64.052 62.300 -0.008 0.000 1.035 94 V CB -0.731 31.064 31.823 -0.047 0.000 0.658 94 V HN 0.473 nan 8.190 nan 0.000 0.452 95 A N 0.420 123.087 122.820 -0.254 0.000 1.933 95 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 95 A C 2.400 179.904 177.584 -0.133 0.000 1.175 95 A CA 1.881 53.783 52.037 -0.226 0.000 0.628 95 A CB -1.141 17.714 19.000 -0.242 0.000 0.814 95 A HN 0.534 nan 8.150 nan 0.000 0.444 96 G N -1.276 107.426 108.800 -0.164 0.000 2.418 96 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 96 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 96 G C 1.490 176.311 174.900 -0.133 0.000 1.158 96 G CA 1.126 46.117 45.100 -0.182 0.000 0.771 96 G HN 0.651 nan 8.290 nan 0.000 0.545 97 H N -0.399 118.692 119.070 0.036 0.000 2.389 97 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 97 H C 2.479 177.905 175.328 0.163 0.000 1.081 97 H CA 1.071 57.173 56.048 0.090 0.000 1.345 97 H CB -0.420 29.380 29.762 0.062 0.000 1.393 97 H HN 0.303 nan 8.280 nan 0.000 0.520 98 L N 1.055 122.410 121.223 0.220 0.000 2.017 98 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 98 L C 2.535 179.336 176.870 -0.116 0.000 1.073 98 L CA 1.914 56.679 54.840 -0.125 0.000 0.745 98 L CB -0.962 40.826 42.059 -0.452 0.000 0.894 98 L HN 0.167 nan 8.230 nan 0.000 0.432 99 A N -0.738 122.026 122.820 -0.093 0.000 1.908 99 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 99 A C 2.011 179.573 177.584 -0.037 0.000 1.181 99 A CA 2.053 54.043 52.037 -0.079 0.000 0.627 99 A CB -0.942 18.016 19.000 -0.069 0.000 0.818 99 A HN 0.576 nan 8.150 nan 0.000 0.445 100 D N -0.091 120.314 120.400 0.008 0.000 2.144 100 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 100 D C 2.196 178.515 176.300 0.031 0.000 0.984 100 D CA 1.470 55.490 54.000 0.033 0.000 0.834 100 D CB -0.398 40.455 40.800 0.089 0.000 0.955 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 A N 0.489 123.335 122.820 0.043 0.000 1.930 101 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 101 A C 2.374 179.948 177.584 -0.017 0.000 1.175 101 A CA 0.670 52.725 52.037 0.031 0.000 0.627 101 A CB -0.643 18.399 19.000 0.070 0.000 0.815 101 A HN 0.173 nan 8.150 nan 0.000 0.443 102 L N -0.748 120.442 121.223 -0.055 0.000 2.017 102 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 102 L C 2.821 179.662 176.870 -0.048 0.000 1.073 102 L CA 1.830 56.625 54.840 -0.074 0.000 0.745 102 L CB -0.941 41.050 42.059 -0.113 0.000 0.894 102 L HN 0.324 nan 8.230 nan 0.000 0.432 103 T N -0.100 114.432 114.554 -0.036 0.000 2.684 103 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 103 T C 1.960 176.650 174.700 -0.017 0.000 1.036 103 T CA 1.452 63.537 62.100 -0.025 0.000 1.148 103 T CB -0.309 68.549 68.868 -0.017 0.000 0.863 103 T HN 0.458 nan 8.240 nan 0.000 0.436 104 A N 1.133 123.948 122.820 -0.009 0.000 2.019 104 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 104 A C 2.436 180.015 177.584 -0.008 0.000 1.164 104 A CA 1.578 53.613 52.037 -0.003 0.000 0.644 104 A CB -0.736 18.269 19.000 0.007 0.000 0.805 104 A HN 0.511 nan 8.150 nan 0.000 0.449 105 A N -1.989 120.822 122.820 -0.015 0.000 2.208 105 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 105 A C 1.763 179.332 177.584 -0.025 0.000 1.161 105 A CA 1.217 53.242 52.037 -0.020 0.000 0.782 105 A CB -0.752 18.231 19.000 -0.028 0.000 0.816 105 A HN 1.840 nan 8.150 nan 0.000 0.477 106 G N -1.503 107.282 108.800 -0.025 0.000 2.141 106 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 106 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 106 G C 0.139 175.020 174.900 -0.032 0.000 0.984 106 G CA -0.005 45.080 45.100 -0.025 0.000 0.660 106 G HN 0.786 nan 8.290 nan 0.000 0.525 107 V N 2.051 121.941 119.914 -0.040 0.000 2.529 107 V HA 0.295 4.415 4.120 -0.000 0.000 0.292 107 V C -1.096 174.974 176.094 -0.041 0.000 1.028 107 V CA -0.846 61.426 62.300 -0.047 0.000 1.074 107 V CB 0.734 32.518 31.823 -0.064 0.000 0.958 107 V HN 0.192 nan 8.190 nan 0.000 0.481 108 P HA 0.042 nan 4.420 nan 0.000 0.265 108 P C 0.978 178.258 177.300 -0.034 0.000 1.187 108 P CA 0.198 63.280 63.100 -0.031 0.000 0.766 108 P CB 0.538 32.222 31.700 -0.028 0.000 0.820 109 S N 1.803 117.486 115.700 -0.029 0.000 2.383 109 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 109 S C 1.385 175.966 174.600 -0.032 0.000 1.030 109 S CA 1.377 59.558 58.200 -0.031 0.000 1.002 109 S CB -0.861 62.325 63.200 -0.024 0.000 0.829 109 S HN 0.401 nan 8.310 nan 0.000 0.467 110 E N 1.312 121.495 120.200 -0.028 0.000 2.110 110 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 110 E C 2.170 178.751 176.600 -0.032 0.000 0.988 110 E CA 1.739 58.123 56.400 -0.027 0.000 0.804 110 E CB -0.787 28.900 29.700 -0.022 0.000 0.745 110 E HN 0.620 nan 8.360 nan 0.000 0.458 111 T N 0.436 114.968 114.554 -0.037 0.000 2.942 111 T HA 0.039 4.389 4.350 -0.000 0.000 0.265 111 T C 1.836 176.500 174.700 -0.060 0.000 1.062 111 T CA 0.537 62.610 62.100 -0.045 0.000 1.139 111 T CB -0.099 68.742 68.868 -0.046 0.000 0.883 111 T HN 0.095 nan 8.240 nan 0.000 0.468 112 I N 1.291 121.823 120.570 -0.063 0.000 2.226 112 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 112 I C 2.680 178.754 176.117 -0.071 0.000 1.100 112 I CA 1.093 62.345 61.300 -0.080 0.000 1.374 112 I CB -0.767 37.189 38.000 -0.073 0.000 1.057 112 I HN 0.207 nan 8.210 nan 0.000 0.413 113 T N -0.015 114.508 114.554 -0.051 0.000 2.759 113 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 113 T C 1.818 176.494 174.700 -0.040 0.000 1.042 113 T CA 1.563 63.639 62.100 -0.040 0.000 1.140 113 T CB -0.252 68.598 68.868 -0.029 0.000 0.864 113 T HN 0.414 nan 8.240 nan 0.000 0.455 114 E N 0.286 120.460 120.200 -0.042 0.000 2.077 114 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 114 E C 2.135 178.705 176.600 -0.050 0.000 0.989 114 E CA 0.843 57.220 56.400 -0.039 0.000 0.800 114 E CB -0.149 29.529 29.700 -0.036 0.000 0.746 114 E HN 0.492 nan 8.360 nan 0.000 0.452 115 I N 0.733 121.259 120.570 -0.074 0.000 2.252 115 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 115 I C 2.279 178.339 176.117 -0.096 0.000 1.102 115 I CA 0.750 61.986 61.300 -0.106 0.000 1.385 115 I CB -0.111 37.791 38.000 -0.162 0.000 1.064 115 I HN 0.181 nan 8.210 nan 0.000 0.414 116 L N 0.348 121.523 121.223 -0.080 0.000 2.131 116 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 116 L C 2.590 179.456 176.870 -0.005 0.000 1.092 116 L CA 1.302 56.115 54.840 -0.046 0.000 0.759 116 L CB -0.957 41.079 42.059 -0.038 0.000 0.903 116 L HN 0.308 nan 8.230 nan 0.000 0.435 117 G N -0.736 108.056 108.800 -0.014 0.000 2.443 117 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 117 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 117 G C 1.517 176.418 174.900 0.003 0.000 1.131 117 G CA 0.707 45.806 45.100 -0.003 0.000 0.775 117 G HN 0.226 nan 8.290 nan 0.000 0.547 118 V N 0.812 120.722 119.914 -0.007 0.000 2.649 118 V HA 0.046 4.166 4.120 -0.000 0.000 0.248 118 V C 2.486 178.606 176.094 0.043 0.000 1.054 118 V CA 0.624 62.926 62.300 0.003 0.000 1.073 118 V CB 0.013 31.823 31.823 -0.023 0.000 0.699 118 V HN 0.236 nan 8.190 nan 0.000 0.463 119 I N 0.482 121.084 120.570 0.052 0.000 2.703 119 I HA 0.038 4.208 4.170 -0.000 0.000 0.259 119 I C 2.626 178.884 176.117 0.236 0.000 1.151 119 I CA 1.401 62.781 61.300 0.134 0.000 1.470 119 I CB -1.350 36.681 38.000 0.051 0.000 1.112 119 I HN 0.257 nan 8.210 nan 0.000 0.437 120 A N 1.949 124.875 122.820 0.177 0.000 1.908 120 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 120 A C 0.023 177.625 177.584 0.029 0.000 1.181 120 A CA 1.574 53.730 52.037 0.198 0.000 0.627 120 A CB -1.974 17.091 19.000 0.108 0.000 0.818 120 A HN 0.273 nan 8.150 nan 0.000 0.445 121 P HA -0.101 nan 4.420 nan 0.000 0.221 121 P C 1.155 178.432 177.300 -0.039 0.000 1.145 121 P CA 0.683 63.769 63.100 -0.025 0.000 0.795 121 P CB -0.145 31.560 31.700 0.007 0.000 0.775 122 L N -1.369 119.877 121.223 0.038 0.000 2.362 122 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 122 L C 2.292 179.103 176.870 -0.098 0.000 1.134 122 L CA 0.787 55.663 54.840 0.060 0.000 0.807 122 L CB -0.885 41.301 42.059 0.212 0.000 0.927 122 L HN -0.016 nan 8.230 nan 0.000 0.447 123 A N -0.181 122.372 122.820 -0.444 0.000 2.019 123 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 123 A C 2.316 179.660 177.584 -0.401 0.000 1.164 123 A CA 1.465 52.942 52.037 -0.934 0.000 0.644 123 A CB -0.604 17.458 19.000 -1.562 0.000 0.805 123 A HN 0.215 nan 8.150 nan 0.000 0.449 124 V N 0.418 120.188 119.914 -0.240 0.000 2.407 124 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 124 V C 1.985 178.034 176.094 -0.075 0.000 1.055 124 V CA 2.337 64.561 62.300 -0.128 0.000 1.049 124 V CB -0.624 31.152 31.823 -0.080 0.000 0.662 124 V HN 0.504 nan 8.190 nan 0.000 0.455 125 D N -0.627 119.741 120.400 -0.054 0.000 2.213 125 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 125 D C 2.083 178.386 176.300 0.004 0.000 0.961 125 D CA 0.805 54.805 54.000 0.000 0.000 0.853 125 D CB 0.140 40.964 40.800 0.038 0.000 0.967 125 D HN 0.317 nan 8.370 nan 0.000 0.496 126 V N 0.872 120.745 119.914 -0.068 0.000 2.535 126 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 126 V C 1.382 177.462 176.094 -0.023 0.000 1.045 126 V CA 1.315 63.539 62.300 -0.126 0.000 1.058 126 V CB -0.299 31.415 31.823 -0.181 0.000 0.689 126 V HN 0.277 nan 8.190 nan 0.000 0.461 127 T N -3.000 111.529 114.554 -0.043 0.000 2.874 127 T HA 0.368 4.717 4.350 -0.000 0.000 0.281 127 T C 0.748 175.462 174.700 0.022 0.000 0.994 127 T CA 0.125 62.226 62.100 0.003 0.000 1.015 127 T CB 1.835 70.680 68.868 -0.037 0.000 1.028 127 T HN 0.078 nan 8.240 nan 0.000 0.523 128 S N 0.019 115.750 115.700 0.052 0.000 2.741 128 S HA 0.393 4.862 4.470 -0.000 0.000 0.245 128 S C 1.208 175.835 174.600 0.045 0.000 1.083 128 S CA -0.061 58.168 58.200 0.050 0.000 0.873 128 S CB 0.079 63.320 63.200 0.068 0.000 0.814 128 S HN 1.081 nan 8.310 nan 0.000 0.476 129 G N 0.000 108.838 108.800 0.063 0.000 5.446 129 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 129 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 129 G CA 0.000 45.130 45.100 0.050 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925