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 1ryp_1_P DATA FIRST_RESID 1 DATA SEQUENCE MTDRYSFSLT TFSPSGKLGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRI DATA SEQUENCE YGEYPPTKLL VSEVAKIMQE ATQSGGVRPF GVSLLIAGHD EFNGFSLYQV DATA SEQUENCE DPSGSYFPWK ATAIGKGSVA AKTFLEKRWN DELELEDAIH IALLTLKESV DATA SEQUENCE EGEFNGDTIE LAIIGDENPD LLGYTGIPTD KGPRFRKLTS QEINDRLEAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 T N 1.705 116.275 114.554 0.028 0.000 0.541 2 T HA -0.085 4.265 4.350 -0.000 0.000 0.774 2 T C -1.027 173.702 174.700 0.048 0.000 0.992 2 T CA 0.023 62.139 62.100 0.027 0.000 4.077 2 T CB -0.590 68.289 68.868 0.019 0.000 2.303 2 T HN 0.812 nan 8.240 nan 0.000 0.398 3 D N 1.617 122.041 120.400 0.041 0.000 2.429 3 D HA 0.099 4.739 4.640 -0.000 0.000 0.253 3 D C 1.340 177.677 176.300 0.061 0.000 1.294 3 D CA -0.089 53.951 54.000 0.068 0.000 1.063 3 D CB 0.242 41.053 40.800 0.018 0.000 1.096 3 D HN 0.387 nan 8.370 nan 0.000 0.516 4 R N 2.465 123.008 120.500 0.073 0.000 2.313 4 R HA -0.036 4.304 4.340 -0.000 0.000 0.199 4 R C 0.095 176.328 176.300 -0.112 0.000 0.958 4 R CA 0.073 56.165 56.100 -0.012 0.000 1.047 4 R CB 0.180 30.460 30.300 -0.033 0.000 0.955 4 R HN 0.414 nan 8.270 nan 0.000 0.481 5 Y N 1.282 121.444 120.300 -0.230 0.000 2.570 5 Y HA 0.011 4.561 4.550 -0.000 0.000 0.336 5 Y C 1.042 176.633 175.900 -0.516 0.000 1.284 5 Y CA -0.344 57.404 58.100 -0.586 0.000 1.761 5 Y CB 0.284 38.445 38.460 -0.500 0.000 1.724 5 Y HN 0.018 nan 8.280 nan 0.000 0.455 6 S N 0.214 115.742 115.700 -0.287 0.000 2.572 6 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 6 S C -0.143 174.440 174.600 -0.028 0.000 0.963 6 S CA -0.540 57.596 58.200 -0.106 0.000 0.939 6 S CB -0.796 62.400 63.200 -0.008 0.000 0.804 6 S HN 0.339 nan 8.310 nan 0.000 0.480 7 F N 0.321 120.302 119.950 0.053 0.000 2.483 7 F HA 0.839 5.366 4.527 -0.000 0.000 0.329 7 F C 0.050 175.882 175.800 0.053 0.000 1.064 7 F CA -1.658 56.366 58.000 0.040 0.000 0.986 7 F CB 0.253 39.266 39.000 0.021 0.000 1.218 7 F HN -0.203 nan 8.300 nan 0.000 0.484 8 S N 1.465 117.359 115.700 0.323 0.000 2.562 8 S HA 0.270 4.740 4.470 -0.000 0.000 0.281 8 S C 0.894 175.663 174.600 0.281 0.000 1.333 8 S CA -0.563 57.758 58.200 0.201 0.000 1.052 8 S CB 0.602 63.872 63.200 0.118 0.000 0.884 8 S HN 0.677 nan 8.310 nan 0.000 0.506 9 L N 1.884 123.204 121.223 0.163 0.000 2.616 9 L HA 0.143 4.483 4.340 -0.000 0.000 0.229 9 L C 0.419 177.326 176.870 0.062 0.000 1.110 9 L CA 0.450 55.385 54.840 0.159 0.000 0.884 9 L CB 0.212 42.333 42.059 0.104 0.000 1.115 9 L HN 0.521 nan 8.230 nan 0.000 0.481 10 T N 0.718 115.279 114.554 0.010 0.000 2.786 10 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 10 T C 0.022 174.656 174.700 -0.109 0.000 0.992 10 T CA -0.353 61.702 62.100 -0.075 0.000 0.954 10 T CB 1.723 70.525 68.868 -0.110 0.000 0.934 10 T HN 0.150 nan 8.240 nan 0.000 0.440 11 T N 0.021 114.493 114.554 -0.136 0.000 2.883 11 T HA 0.729 5.079 4.350 -0.000 0.000 0.296 11 T C -0.674 173.912 174.700 -0.191 0.000 1.117 11 T CA -0.901 61.122 62.100 -0.127 0.000 1.006 11 T CB 0.828 69.701 68.868 0.009 0.000 1.191 11 T HN 0.241 nan 8.240 nan 0.000 0.508 12 F N 2.529 122.479 119.950 -0.000 0.000 2.456 12 F HA 0.453 4.980 4.527 -0.000 0.000 0.358 12 F C 1.576 177.373 175.800 -0.005 0.000 1.095 12 F CA -0.314 57.683 58.000 -0.005 0.000 1.216 12 F CB 0.786 39.786 39.000 0.001 0.000 1.125 12 F HN 0.789 nan 8.300 nan 0.000 0.549 13 S N 2.962 118.750 115.700 0.146 0.000 2.672 13 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 13 S C -1.944 172.717 174.600 0.101 0.000 1.207 13 S CA -1.329 56.926 58.200 0.091 0.000 1.002 13 S CB 1.439 64.670 63.200 0.052 0.000 0.998 13 S HN 0.366 nan 8.310 nan 0.000 0.542 14 P HA -0.143 nan 4.420 nan 0.000 0.218 14 P C 1.245 178.574 177.300 0.049 0.000 1.146 14 P CA 1.595 64.726 63.100 0.052 0.000 0.820 14 P CB -0.154 31.569 31.700 0.039 0.000 0.778 15 S N -2.799 112.935 115.700 0.057 0.000 2.593 15 S HA 0.283 4.753 4.470 -0.000 0.000 0.217 15 S C 1.573 176.212 174.600 0.066 0.000 0.966 15 S CA 0.356 58.587 58.200 0.052 0.000 0.914 15 S CB -0.830 62.399 63.200 0.049 0.000 0.776 15 S HN 0.291 nan 8.310 nan 0.000 0.523 16 G N 0.932 109.792 108.800 0.101 0.000 2.132 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.234 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.234 16 G C -0.101 174.921 174.900 0.204 0.000 0.989 16 G CA -0.103 45.089 45.100 0.154 0.000 0.676 16 G HN 0.401 nan 8.290 nan 0.000 0.522 17 K N -0.102 120.378 120.400 0.134 0.000 2.110 17 K HA 0.604 4.924 4.320 -0.000 0.000 0.263 17 K C 0.445 177.042 176.600 -0.005 0.000 0.975 17 K CA -0.716 55.610 56.287 0.066 0.000 0.895 17 K CB 1.288 33.804 32.500 0.026 0.000 1.060 17 K HN 0.208 nan 8.250 nan 0.000 0.448 18 L N 2.847 124.008 121.223 -0.103 0.000 2.287 18 L HA 0.183 4.523 4.340 -0.000 0.000 0.280 18 L C 1.655 178.363 176.870 -0.269 0.000 1.055 18 L CA -0.339 54.349 54.840 -0.252 0.000 0.863 18 L CB 1.009 42.875 42.059 -0.321 0.000 1.245 18 L HN 0.880 nan 8.230 nan 0.000 0.432 19 G N 1.718 110.327 108.800 -0.317 0.000 2.719 19 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 19 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 19 G C 1.231 175.586 174.900 -0.909 0.000 1.234 19 G CA 0.571 45.291 45.100 -0.633 0.000 0.788 19 G HN 0.601 nan 8.290 nan 0.000 0.619 20 Q N 0.168 119.658 119.800 -0.517 0.000 2.173 20 Q HA -0.097 4.243 4.340 -0.000 0.000 0.208 20 Q C 2.748 178.645 176.000 -0.172 0.000 0.989 20 Q CA 1.140 56.773 55.803 -0.283 0.000 0.872 20 Q CB -0.327 28.344 28.738 -0.112 0.000 0.909 20 Q HN 0.674 nan 8.270 nan 0.000 0.420 21 I N 0.745 121.214 120.570 -0.167 0.000 2.286 21 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 21 I C 1.656 177.756 176.117 -0.028 0.000 1.104 21 I CA 0.924 62.188 61.300 -0.061 0.000 1.397 21 I CB -0.259 37.711 38.000 -0.050 0.000 1.072 21 I HN 0.060 nan 8.210 nan 0.000 0.417 22 D N 0.432 120.775 120.400 -0.096 0.000 2.117 22 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 22 D C 2.134 178.530 176.300 0.160 0.000 0.987 22 D CA 1.511 55.517 54.000 0.011 0.000 0.829 22 D CB -0.305 40.486 40.800 -0.015 0.000 0.961 22 D HN 0.294 nan 8.370 nan 0.000 0.460 23 Y N 1.156 121.473 120.300 0.029 0.000 2.224 23 Y HA 0.015 4.565 4.550 -0.000 0.000 0.289 23 Y C 2.494 178.415 175.900 0.035 0.000 1.146 23 Y CA 0.113 58.230 58.100 0.028 0.000 1.182 23 Y CB -1.232 37.240 38.460 0.020 0.000 0.983 23 Y HN -0.083 nan 8.280 nan 0.000 0.524 24 A N -0.107 122.821 122.820 0.180 0.000 1.969 24 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 24 A C 2.348 180.009 177.584 0.127 0.000 1.169 24 A CA 1.030 53.148 52.037 0.134 0.000 0.635 24 A CB -1.032 18.033 19.000 0.108 0.000 0.810 24 A HN 0.440 nan 8.150 nan 0.000 0.445 25 L N -0.613 120.683 121.223 0.122 0.000 2.141 25 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 25 L C 2.646 179.578 176.870 0.102 0.000 1.094 25 L CA 1.583 56.490 54.840 0.112 0.000 0.763 25 L CB -0.431 41.692 42.059 0.106 0.000 0.908 25 L HN 0.359 nan 8.230 nan 0.000 0.437 26 T N -0.502 114.121 114.554 0.113 0.000 2.857 26 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 26 T C 2.002 176.744 174.700 0.070 0.000 1.048 26 T CA 1.097 63.249 62.100 0.087 0.000 1.139 26 T CB -0.164 68.759 68.868 0.091 0.000 0.874 26 T HN 0.431 nan 8.240 nan 0.000 0.455 27 A N 1.188 124.058 122.820 0.084 0.000 1.902 27 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 27 A C 2.561 180.188 177.584 0.072 0.000 1.181 27 A CA 1.363 53.445 52.037 0.074 0.000 0.623 27 A CB -1.037 18.016 19.000 0.089 0.000 0.818 27 A HN 0.360 nan 8.150 nan 0.000 0.443 28 V N 0.377 120.341 119.914 0.083 0.000 2.343 28 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 28 V C 2.461 178.579 176.094 0.039 0.000 1.051 28 V CA 2.093 64.438 62.300 0.074 0.000 1.036 28 V CB -0.624 31.253 31.823 0.091 0.000 0.654 28 V HN 0.447 nan 8.190 nan 0.000 0.451 29 K N 0.181 120.604 120.400 0.040 0.000 2.211 29 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 29 K C 1.989 178.593 176.600 0.007 0.000 1.047 29 K CA 1.138 57.438 56.287 0.021 0.000 0.935 29 K CB -0.177 32.339 32.500 0.028 0.000 0.728 29 K HN 0.577 nan 8.250 nan 0.000 0.452 30 Q N -0.294 119.514 119.800 0.013 0.000 2.403 30 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 30 Q C 0.963 176.961 176.000 -0.003 0.000 0.932 30 Q CA 0.126 55.932 55.803 0.006 0.000 0.945 30 Q CB 0.271 29.016 28.738 0.013 0.000 1.045 30 Q HN 0.121 nan 8.270 nan 0.000 0.511 31 G N 0.825 109.619 108.800 -0.011 0.000 2.572 31 G HA2 0.343 4.303 3.960 -0.000 0.000 0.261 31 G HA3 0.343 4.303 3.960 -0.000 0.000 0.261 31 G C -0.003 174.852 174.900 -0.074 0.000 1.197 31 G CA -0.522 44.553 45.100 -0.041 0.000 0.870 31 G HN 0.013 nan 8.290 nan 0.000 0.548 32 V N 0.305 120.153 119.914 -0.110 0.000 2.843 32 V HA 0.106 4.226 4.120 -0.000 0.000 0.305 32 V C 1.093 177.105 176.094 -0.137 0.000 1.065 32 V CA -0.147 62.088 62.300 -0.109 0.000 1.116 32 V CB 1.015 32.770 31.823 -0.115 0.000 0.968 32 V HN 0.753 nan 8.190 nan 0.000 0.487 33 T N 4.249 118.747 114.554 -0.094 0.000 2.916 33 T HA 0.341 4.691 4.350 -0.000 0.000 0.303 33 T C 0.226 174.863 174.700 -0.105 0.000 1.025 33 T CA -0.065 61.981 62.100 -0.089 0.000 1.142 33 T CB 0.417 69.252 68.868 -0.055 0.000 0.947 33 T HN 1.006 nan 8.240 nan 0.000 0.544 34 S N 2.767 118.397 115.700 -0.118 0.000 2.541 34 S HA 0.822 5.292 4.470 -0.000 0.000 0.280 34 S C -0.953 173.596 174.600 -0.085 0.000 1.112 34 S CA -1.112 57.022 58.200 -0.111 0.000 0.925 34 S CB 1.237 64.337 63.200 -0.167 0.000 1.067 34 S HN 0.644 nan 8.310 nan 0.000 0.479 35 L N -0.967 120.220 121.223 -0.060 0.000 2.403 35 L HA 1.102 5.442 4.340 -0.000 0.000 0.253 35 L C -0.203 176.642 176.870 -0.041 0.000 1.045 35 L CA -0.786 54.014 54.840 -0.067 0.000 0.845 35 L CB 1.261 43.285 42.059 -0.059 0.000 1.447 35 L HN 1.011 nan 8.230 nan 0.000 0.411 36 G N 0.381 109.151 108.800 -0.051 0.000 2.719 36 G HA2 0.773 4.733 3.960 -0.000 0.000 0.298 36 G HA3 0.773 4.733 3.960 -0.000 0.000 0.298 36 G C -1.586 173.303 174.900 -0.018 0.000 1.411 36 G CA -0.609 44.483 45.100 -0.012 0.000 0.991 36 G HN 0.659 nan 8.290 nan 0.000 0.509 37 I N 0.772 121.351 120.570 0.014 0.000 2.533 37 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 37 I C -0.321 175.850 176.117 0.090 0.000 1.056 37 I CA -0.859 60.474 61.300 0.054 0.000 1.057 37 I CB 2.746 40.791 38.000 0.075 0.000 1.240 37 I HN 0.293 nan 8.210 nan 0.000 0.423 38 K N 4.890 125.384 120.400 0.156 0.000 2.234 38 K HA 0.766 5.086 4.320 -0.000 0.000 0.277 38 K C -0.500 176.259 176.600 0.265 0.000 1.038 38 K CA -0.217 56.171 56.287 0.169 0.000 0.888 38 K CB 1.458 34.055 32.500 0.162 0.000 1.091 38 K HN 0.795 nan 8.250 nan 0.000 0.467 39 A N 1.952 124.813 122.820 0.067 0.000 2.420 39 A HA 0.293 4.613 4.320 -0.000 0.000 0.291 39 A C 1.103 178.684 177.584 -0.005 0.000 1.228 39 A CA -0.132 51.911 52.037 0.010 0.000 0.933 39 A CB 0.342 19.291 19.000 -0.084 0.000 1.428 39 A HN 0.840 nan 8.150 nan 0.000 0.493 40 T N -1.654 112.886 114.554 -0.024 0.000 2.942 40 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 40 T C 0.643 175.381 174.700 0.063 0.000 1.062 40 T CA 1.285 63.410 62.100 0.041 0.000 1.139 40 T CB -0.332 68.547 68.868 0.019 0.000 0.883 40 T HN 0.738 nan 8.240 nan 0.000 0.468 41 N N 1.274 119.925 118.700 -0.081 0.000 2.416 41 N HA 0.460 5.200 4.740 -0.000 0.000 0.267 41 N C 0.261 175.434 175.510 -0.562 0.000 1.294 41 N CA -0.130 52.870 53.050 -0.083 0.000 0.891 41 N CB 0.781 39.274 38.487 0.008 0.000 1.238 41 N HN 0.651 nan 8.380 nan 0.000 0.508 42 G N -1.004 107.121 108.800 -1.124 0.000 2.313 42 G HA2 0.418 4.378 3.960 -0.000 0.000 0.296 42 G HA3 0.418 4.378 3.960 -0.000 0.000 0.296 42 G C -2.332 172.159 174.900 -0.682 0.000 1.356 42 G CA -0.497 43.905 45.100 -1.163 0.000 0.833 42 G HN 0.084 nan 8.290 nan 0.000 0.552 43 V N -0.707 118.994 119.914 -0.356 0.000 2.888 43 V HA 0.788 4.908 4.120 -0.000 0.000 0.309 43 V C -0.732 175.322 176.094 -0.067 0.000 1.114 43 V CA -0.821 61.413 62.300 -0.111 0.000 0.940 43 V CB 1.725 33.564 31.823 0.027 0.000 1.021 43 V HN 1.356 nan 8.190 nan 0.000 0.426 44 V N 6.069 125.965 119.914 -0.030 0.000 2.588 44 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 44 V C -0.808 175.285 176.094 -0.002 0.000 1.042 44 V CA -0.461 61.821 62.300 -0.031 0.000 0.877 44 V CB 1.688 33.490 31.823 -0.035 0.000 0.996 44 V HN 0.792 nan 8.190 nan 0.000 0.425 45 I N 4.725 125.295 120.570 0.000 0.000 2.509 45 I HA 1.016 5.186 4.170 -0.000 0.000 0.293 45 I C -0.297 175.823 176.117 0.006 0.000 1.020 45 I CA -0.729 60.585 61.300 0.022 0.000 1.088 45 I CB 1.834 39.876 38.000 0.071 0.000 1.267 45 I HN 0.767 nan 8.210 nan 0.000 0.430 46 A N 3.512 126.332 122.820 -0.000 0.000 2.556 46 A HA 0.926 5.246 4.320 -0.000 0.000 0.294 46 A C -0.673 176.900 177.584 -0.018 0.000 1.091 46 A CA -0.579 51.455 52.037 -0.006 0.000 0.704 46 A CB 2.261 21.262 19.000 0.001 0.000 1.300 46 A HN 0.817 nan 8.150 nan 0.000 0.406 47 T N -0.533 114.008 114.554 -0.021 0.000 2.769 47 T HA 0.486 4.836 4.350 -0.000 0.000 0.306 47 T C -1.733 172.952 174.700 -0.024 0.000 1.400 47 T CA -0.393 61.679 62.100 -0.048 0.000 1.007 47 T CB 1.565 70.372 68.868 -0.101 0.000 1.392 47 T HN 0.824 nan 8.240 nan 0.000 0.500 48 E N 1.435 121.619 120.200 -0.027 0.000 2.191 48 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 48 E C -0.749 175.842 176.600 -0.014 0.000 0.972 48 E CA -0.630 55.771 56.400 0.002 0.000 0.804 48 E CB 0.897 30.616 29.700 0.032 0.000 1.110 48 E HN 0.427 nan 8.360 nan 0.000 0.394 49 K N 3.890 124.288 120.400 -0.003 0.000 2.222 49 K HA 0.073 4.393 4.320 -0.000 0.000 0.243 49 K C -0.359 176.248 176.600 0.012 0.000 1.160 49 K CA -0.352 55.939 56.287 0.006 0.000 1.090 49 K CB 0.223 32.728 32.500 0.008 0.000 1.694 49 K HN 0.130 nan 8.250 nan 0.000 0.361 50 K N 1.786 122.190 120.400 0.008 0.000 1.985 50 K HA -0.025 4.295 4.320 -0.000 0.000 0.234 50 K C -0.225 176.387 176.600 0.020 0.000 1.140 50 K CA 0.210 56.505 56.287 0.012 0.000 1.141 50 K CB -0.496 32.006 32.500 0.003 0.000 1.165 50 K HN 0.103 nan 8.250 nan 0.000 0.301 51 S N 2.193 117.905 115.700 0.020 0.000 2.481 51 S HA 0.026 4.496 4.470 -0.000 0.000 0.282 51 S C 0.511 175.123 174.600 0.020 0.000 1.243 51 S CA -0.326 57.887 58.200 0.022 0.000 1.078 51 S CB 0.271 63.482 63.200 0.018 0.000 0.916 51 S HN 0.606 nan 8.310 nan 0.000 0.495 52 S N 3.385 119.099 115.700 0.023 0.000 2.727 52 S HA 0.149 4.619 4.470 -0.000 0.000 0.226 52 S C 0.368 174.977 174.600 0.017 0.000 0.963 52 S CA 0.147 58.359 58.200 0.020 0.000 0.950 52 S CB -0.391 62.823 63.200 0.023 0.000 0.779 52 S HN 0.720 nan 8.310 nan 0.000 0.532 53 S N 0.257 115.966 115.700 0.016 0.000 2.714 53 S HA 0.216 4.686 4.470 -0.000 0.000 0.284 53 S C -2.775 171.833 174.600 0.013 0.000 1.019 53 S CA -0.784 57.424 58.200 0.013 0.000 0.856 53 S CB 0.729 63.936 63.200 0.013 0.000 1.075 53 S HN -0.024 nan 8.310 nan 0.000 0.455 54 P HA 0.236 nan 4.420 nan 0.000 0.245 54 P C 1.275 178.581 177.300 0.010 0.000 1.206 54 P CA 0.184 63.290 63.100 0.010 0.000 0.781 54 P CB 0.066 31.771 31.700 0.009 0.000 0.994 55 L N -0.664 120.565 121.223 0.010 0.000 2.341 55 L HA 0.129 4.469 4.340 -0.000 0.000 0.214 55 L C 1.409 178.286 176.870 0.011 0.000 1.115 55 L CA -0.032 54.814 54.840 0.010 0.000 0.820 55 L CB -0.538 41.526 42.059 0.009 0.000 0.944 55 L HN -0.090 nan 8.230 nan 0.000 0.452 56 A N 0.652 123.480 122.820 0.014 0.000 2.407 56 A HA 0.366 4.686 4.320 -0.000 0.000 0.248 56 A C 0.102 177.696 177.584 0.016 0.000 1.082 56 A CA -0.160 51.887 52.037 0.016 0.000 0.785 56 A CB 0.148 19.160 19.000 0.020 0.000 1.020 56 A HN 0.187 nan 8.150 nan 0.000 0.489 57 M N 3.385 122.996 119.600 0.018 0.000 2.111 57 M HA 0.118 4.598 4.480 -0.000 0.000 0.351 57 M C 1.324 177.637 176.300 0.022 0.000 1.214 57 M CA -0.197 55.114 55.300 0.017 0.000 1.120 57 M CB 1.033 33.642 32.600 0.016 0.000 1.443 57 M HN 0.939 nan 8.290 nan 0.000 0.429 58 S N 1.725 117.437 115.700 0.020 0.000 2.383 58 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 58 S C 1.272 175.889 174.600 0.030 0.000 1.030 58 S CA 1.633 59.848 58.200 0.024 0.000 1.002 58 S CB -0.386 62.824 63.200 0.017 0.000 0.829 58 S HN 0.742 nan 8.310 nan 0.000 0.467 59 E N 2.087 122.301 120.200 0.025 0.000 2.153 59 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 59 E C 2.126 178.748 176.600 0.036 0.000 0.988 59 E CA 1.421 57.838 56.400 0.028 0.000 0.811 59 E CB -1.136 28.576 29.700 0.022 0.000 0.746 59 E HN 0.860 nan 8.360 nan 0.000 0.466 60 T N -1.281 113.293 114.554 0.033 0.000 3.215 60 T HA 0.065 4.415 4.350 -0.000 0.000 0.254 60 T C 0.471 175.198 174.700 0.045 0.000 1.149 60 T CA 0.057 62.178 62.100 0.035 0.000 1.042 60 T CB -0.205 68.679 68.868 0.027 0.000 0.966 60 T HN 0.046 nan 8.240 nan 0.000 0.534 61 L N 1.507 122.764 121.223 0.056 0.000 2.401 61 L HA 0.456 4.796 4.340 -0.000 0.000 0.263 61 L C -0.809 176.120 176.870 0.098 0.000 1.004 61 L CA -0.515 54.371 54.840 0.076 0.000 0.881 61 L CB 1.608 43.713 42.059 0.076 0.000 1.219 61 L HN 0.084 nan 8.230 nan 0.000 0.441 62 S N 3.252 119.021 115.700 0.115 0.000 2.411 62 S HA 0.263 4.733 4.470 -0.000 0.000 0.294 62 S C 0.861 175.600 174.600 0.231 0.000 1.115 62 S CA -0.520 57.767 58.200 0.146 0.000 1.071 62 S CB 1.203 64.480 63.200 0.128 0.000 0.967 62 S HN 0.569 nan 8.310 nan 0.000 0.488 63 K N 1.643 122.181 120.400 0.230 0.000 2.314 63 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 63 K C -0.021 176.765 176.600 0.310 0.000 1.045 63 K CA 0.541 57.010 56.287 0.302 0.000 0.988 63 K CB 0.316 32.929 32.500 0.188 0.000 0.783 63 K HN 0.335 nan 8.250 nan 0.000 0.484 64 V N 1.965 122.038 119.914 0.265 0.000 2.350 64 V HA 0.174 4.294 4.120 -0.000 0.000 0.276 64 V C -0.480 175.814 176.094 0.334 0.000 1.028 64 V CA -0.463 62.015 62.300 0.297 0.000 0.860 64 V CB 1.423 33.381 31.823 0.225 0.000 0.990 64 V HN 0.028 nan 8.190 nan 0.000 0.453 65 S N 5.055 120.947 115.700 0.319 0.000 2.513 65 S HA 0.627 5.097 4.470 -0.000 0.000 0.299 65 S C -0.521 173.991 174.600 -0.147 0.000 1.087 65 S CA -0.549 57.715 58.200 0.107 0.000 1.012 65 S CB 1.950 65.164 63.200 0.024 0.000 1.044 65 S HN 0.702 nan 8.310 nan 0.000 0.485 66 L N 4.229 125.147 121.223 -0.508 0.000 2.319 66 L HA 0.377 4.717 4.340 -0.000 0.000 0.280 66 L C 0.108 176.708 176.870 -0.450 0.000 1.099 66 L CA -0.253 53.992 54.840 -0.992 0.000 0.828 66 L CB 0.145 41.524 42.059 -1.133 0.000 1.150 66 L HN 0.769 nan 8.230 nan 0.000 0.442 67 L N 3.453 124.471 121.223 -0.342 0.000 2.286 67 L HA 0.208 4.548 4.340 -0.000 0.000 0.203 67 L C 0.899 177.663 176.870 -0.176 0.000 1.068 67 L CA 0.677 55.401 54.840 -0.194 0.000 0.811 67 L CB -0.099 41.886 42.059 -0.124 0.000 0.989 67 L HN 0.793 nan 8.230 nan 0.000 0.467 68 T N -4.874 109.536 114.554 -0.240 0.000 2.841 68 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 68 T C -2.417 172.057 174.700 -0.377 0.000 1.166 68 T CA -1.664 60.223 62.100 -0.355 0.000 1.007 68 T CB 1.781 70.434 68.868 -0.358 0.000 1.253 68 T HN -0.255 nan 8.240 nan 0.000 0.511 69 P HA 0.103 nan 4.420 nan 0.000 0.231 69 P C -0.042 177.227 177.300 -0.052 0.000 1.158 69 P CA 0.922 63.882 63.100 -0.232 0.000 0.763 69 P CB 0.035 31.596 31.700 -0.232 0.000 0.805 70 D N -0.902 119.465 120.400 -0.055 0.000 2.540 70 D HA 0.290 4.930 4.640 -0.000 0.000 0.229 70 D C 0.460 176.844 176.300 0.140 0.000 1.250 70 D CA 0.035 54.093 54.000 0.097 0.000 0.817 70 D CB 0.967 41.834 40.800 0.110 0.000 1.060 70 D HN 0.249 nan 8.370 nan 0.000 0.508 71 I N 0.273 120.885 120.570 0.071 0.000 2.619 71 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 71 I C 0.034 176.194 176.117 0.072 0.000 1.100 71 I CA -0.943 60.414 61.300 0.096 0.000 1.043 71 I CB 2.651 40.656 38.000 0.008 0.000 1.239 71 I HN -0.171 nan 8.210 nan 0.000 0.420 72 G N 3.331 112.274 108.800 0.239 0.000 2.574 72 G HA2 0.873 4.833 3.960 -0.000 0.000 0.299 72 G HA3 0.873 4.833 3.960 -0.000 0.000 0.299 72 G C -1.788 173.255 174.900 0.240 0.000 1.298 72 G CA -0.655 44.616 45.100 0.286 0.000 0.952 72 G HN 0.790 nan 8.290 nan 0.000 0.477 73 A N -0.388 122.577 122.820 0.240 0.000 2.454 73 A HA 0.903 5.223 4.320 -0.000 0.000 0.302 73 A C -1.230 176.559 177.584 0.341 0.000 1.079 73 A CA -0.783 51.413 52.037 0.265 0.000 0.731 73 A CB 2.151 21.297 19.000 0.244 0.000 1.299 73 A HN 1.767 nan 8.150 nan 0.000 0.413 74 V N 1.074 121.148 119.914 0.267 0.000 3.181 74 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 74 V C -1.657 174.495 176.094 0.097 0.000 1.214 74 V CA -0.416 61.976 62.300 0.153 0.000 1.053 74 V CB 2.427 34.294 31.823 0.074 0.000 1.069 74 V HN 1.640 nan 8.190 nan 0.000 0.441 75 Y N 0.380 120.490 120.300 -0.316 0.000 2.840 75 Y HA 0.882 5.432 4.550 -0.000 0.000 0.324 75 Y C -1.008 174.780 175.900 -0.186 0.000 1.378 75 Y CA -1.316 56.632 58.100 -0.254 0.000 1.077 75 Y CB 1.342 39.532 38.460 -0.451 0.000 1.361 75 Y HN 0.444 nan 8.280 nan 0.000 0.459 76 S N 0.089 115.591 115.700 -0.330 0.000 2.572 76 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 76 S C -0.196 174.404 174.600 0.000 0.000 1.150 76 S CA -0.103 57.891 58.200 -0.344 0.000 0.944 76 S CB 1.254 64.347 63.200 -0.178 0.000 1.071 76 S HN 1.785 nan 8.310 nan 0.000 0.479 77 G N 2.535 111.362 108.800 0.046 0.000 2.217 77 G HA2 0.017 3.977 3.960 -0.000 0.000 0.173 77 G HA3 0.017 3.977 3.960 -0.000 0.000 0.173 77 G C -1.387 173.667 174.900 0.257 0.000 1.324 77 G CA -0.926 44.277 45.100 0.173 0.000 1.225 77 G HN 0.597 nan 8.290 nan 0.000 0.494 78 M N 2.626 122.375 119.600 0.248 0.000 2.135 78 M HA 0.396 4.876 4.480 -0.000 0.000 0.345 78 M C 1.720 178.138 176.300 0.197 0.000 1.340 78 M CA 0.501 55.921 55.300 0.200 0.000 1.162 78 M CB 1.112 33.795 32.600 0.138 0.000 1.570 78 M HN 0.857 nan 8.290 nan 0.000 0.454 79 G N 3.975 112.909 108.800 0.222 0.000 2.556 79 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 79 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 79 G C -1.068 173.846 174.900 0.024 0.000 1.156 79 G CA 0.960 46.112 45.100 0.085 0.000 0.766 79 G HN 0.512 nan 8.290 nan 0.000 0.583 80 P HA 0.003 nan 4.420 nan 0.000 0.217 80 P C 1.114 178.449 177.300 0.057 0.000 1.150 80 P CA 1.348 64.473 63.100 0.042 0.000 0.832 80 P CB 0.033 31.757 31.700 0.040 0.000 0.787 81 D N -2.167 118.297 120.400 0.106 0.000 2.144 81 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 81 D C 1.766 178.171 176.300 0.175 0.000 0.984 81 D CA 1.028 55.161 54.000 0.221 0.000 0.834 81 D CB -0.865 40.123 40.800 0.314 0.000 0.955 81 D HN 0.204 nan 8.370 nan 0.000 0.465 82 Y N 1.420 121.642 120.300 -0.131 0.000 2.163 82 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 82 Y C 2.350 178.118 175.900 -0.221 0.000 1.136 82 Y CA 1.616 59.536 58.100 -0.301 0.000 1.147 82 Y CB -0.198 37.751 38.460 -0.852 0.000 0.987 82 Y HN -0.218 nan 8.280 nan 0.000 0.509 83 R N 0.233 120.598 120.500 -0.226 0.000 2.103 83 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 83 R C 2.203 178.371 176.300 -0.220 0.000 1.142 83 R CA 2.444 58.383 56.100 -0.268 0.000 0.960 83 R CB -0.655 29.589 30.300 -0.094 0.000 0.858 83 R HN 0.484 nan 8.270 nan 0.000 0.439 84 V N -1.664 118.189 119.914 -0.101 0.000 2.667 84 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 84 V C 2.079 178.113 176.094 -0.100 0.000 1.065 84 V CA 1.303 63.572 62.300 -0.052 0.000 1.083 84 V CB -0.470 31.385 31.823 0.053 0.000 0.692 84 V HN 0.243 nan 8.190 nan 0.000 0.468 85 L N -0.237 120.880 121.223 -0.176 0.000 2.156 85 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 85 L C 2.657 179.357 176.870 -0.284 0.000 1.095 85 L CA 1.119 55.792 54.840 -0.278 0.000 0.770 85 L CB -0.296 41.545 42.059 -0.363 0.000 0.914 85 L HN 0.252 nan 8.230 nan 0.000 0.439 86 V N -0.335 119.347 119.914 -0.387 0.000 2.358 86 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 86 V C 2.089 178.042 176.094 -0.235 0.000 1.047 86 V CA 1.755 63.831 62.300 -0.374 0.000 1.035 86 V CB -0.458 31.033 31.823 -0.554 0.000 0.658 86 V HN 0.419 nan 8.190 nan 0.000 0.452 87 D N 0.320 120.599 120.400 -0.202 0.000 2.092 87 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 87 D C 2.249 178.482 176.300 -0.112 0.000 0.994 87 D CA 1.430 55.348 54.000 -0.138 0.000 0.828 87 D CB -0.251 40.484 40.800 -0.107 0.000 0.963 87 D HN 0.407 nan 8.370 nan 0.000 0.450 88 K N 0.406 120.742 120.400 -0.107 0.000 2.097 88 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 88 K C 2.322 178.872 176.600 -0.084 0.000 1.049 88 K CA 0.976 57.214 56.287 -0.082 0.000 0.933 88 K CB -0.002 32.452 32.500 -0.077 0.000 0.717 88 K HN -0.044 nan 8.250 nan 0.000 0.442 89 S N 0.742 116.374 115.700 -0.114 0.000 2.371 89 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 89 S C 1.829 176.395 174.600 -0.057 0.000 1.029 89 S CA 0.946 59.088 58.200 -0.097 0.000 0.978 89 S CB -0.083 63.040 63.200 -0.128 0.000 0.833 89 S HN 0.259 nan 8.310 nan 0.000 0.466 90 R N 1.199 121.655 120.500 -0.073 0.000 2.096 90 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 90 R C 2.407 178.710 176.300 0.005 0.000 1.127 90 R CA 1.298 57.376 56.100 -0.037 0.000 0.968 90 R CB -0.153 30.093 30.300 -0.091 0.000 0.861 90 R HN 0.301 nan 8.270 nan 0.000 0.440 91 K N 0.392 120.770 120.400 -0.037 0.000 2.031 91 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 91 K C 1.948 178.579 176.600 0.053 0.000 1.049 91 K CA 1.000 57.271 56.287 -0.026 0.000 0.939 91 K CB -0.094 32.379 32.500 -0.046 0.000 0.717 91 K HN 0.015 nan 8.250 nan 0.000 0.438 92 V N 1.137 121.072 119.914 0.036 0.000 2.626 92 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 92 V C 2.076 178.232 176.094 0.104 0.000 1.067 92 V CA 1.883 64.214 62.300 0.052 0.000 1.081 92 V CB -0.331 31.499 31.823 0.011 0.000 0.686 92 V HN 0.480 nan 8.190 nan 0.000 0.468 93 A N -1.359 121.537 122.820 0.127 0.000 2.019 93 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 93 A C 1.889 179.602 177.584 0.216 0.000 1.164 93 A CA 2.225 54.361 52.037 0.164 0.000 0.644 93 A CB -0.645 18.470 19.000 0.192 0.000 0.805 93 A HN 0.750 nan 8.150 nan 0.000 0.449 94 H N -0.839 118.283 119.070 0.087 0.000 2.361 94 H HA -0.001 4.555 4.556 -0.000 0.000 0.308 94 H C 2.664 178.015 175.328 0.039 0.000 1.053 94 H CA 2.023 58.107 56.048 0.060 0.000 1.377 94 H CB -0.409 29.377 29.762 0.039 0.000 1.434 94 H HN 0.597 nan 8.280 nan 0.000 0.548 95 T N -2.491 112.160 114.554 0.162 0.000 2.821 95 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 95 T C 1.880 176.612 174.700 0.053 0.000 1.046 95 T CA 1.434 63.580 62.100 0.078 0.000 1.139 95 T CB -0.330 68.568 68.868 0.050 0.000 0.871 95 T HN 0.066 nan 8.240 nan 0.000 0.454 96 S N -0.556 115.201 115.700 0.095 0.000 2.577 96 S HA 0.397 4.867 4.470 -0.000 0.000 0.219 96 S C 0.206 174.929 174.600 0.204 0.000 0.962 96 S CA -0.578 57.686 58.200 0.107 0.000 0.921 96 S CB -0.036 63.231 63.200 0.112 0.000 0.789 96 S HN 0.639 nan 8.310 nan 0.000 0.497 97 Y N 0.350 120.675 120.300 0.040 0.000 3.299 97 Y HA 0.314 4.864 4.550 -0.000 0.000 0.195 97 Y C 1.696 177.607 175.900 0.018 0.000 0.972 97 Y CA 0.035 58.200 58.100 0.109 0.000 1.633 97 Y CB -0.023 38.497 38.460 0.101 0.000 1.465 97 Y HN -0.103 nan 8.280 nan 0.000 0.367 98 K N 0.800 121.262 120.400 0.103 0.000 2.147 98 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 98 K C 1.480 177.990 176.600 -0.150 0.000 1.049 98 K CA 1.552 57.756 56.287 -0.138 0.000 0.936 98 K CB -0.024 32.175 32.500 -0.501 0.000 0.722 98 K HN 0.259 nan 8.250 nan 0.000 0.446 99 R N -0.161 120.274 120.500 -0.109 0.000 2.313 99 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 99 R C 1.725 177.919 176.300 -0.177 0.000 0.958 99 R CA 0.366 56.401 56.100 -0.109 0.000 1.047 99 R CB 0.190 30.458 30.300 -0.053 0.000 0.955 99 R HN 0.266 nan 8.270 nan 0.000 0.481 100 I N -1.824 118.580 120.570 -0.278 0.000 3.136 100 I HA -0.046 4.124 4.170 -0.000 0.000 0.262 100 I C 0.837 176.575 176.117 -0.633 0.000 1.132 100 I CA 0.639 61.628 61.300 -0.519 0.000 1.450 100 I CB 0.222 37.754 38.000 -0.781 0.000 1.315 100 I HN 0.040 nan 8.210 nan 0.000 0.460 101 Y N 0.834 120.965 120.300 -0.282 0.000 2.458 101 Y HA 0.383 4.933 4.550 -0.000 0.000 0.256 101 Y C 1.725 177.527 175.900 -0.163 0.000 1.159 101 Y CA 0.181 58.123 58.100 -0.265 0.000 1.261 101 Y CB 0.201 38.390 38.460 -0.451 0.000 1.119 101 Y HN 0.271 nan 8.280 nan 0.000 0.524 102 G N 1.019 109.787 108.800 -0.054 0.000 2.153 102 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 102 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 102 G C -0.062 174.798 174.900 -0.066 0.000 0.994 102 G CA 0.569 45.628 45.100 -0.068 0.000 0.698 102 G HN 0.502 nan 8.290 nan 0.000 0.521 103 E N -1.164 119.029 120.200 -0.013 0.000 2.390 103 E HA 0.602 4.952 4.350 -0.000 0.000 0.277 103 E C -0.820 175.814 176.600 0.058 0.000 0.939 103 E CA -1.443 54.957 56.400 -0.000 0.000 0.769 103 E CB 1.048 30.830 29.700 0.137 0.000 1.251 103 E HN 0.113 nan 8.360 nan 0.000 0.450 104 Y N 1.159 121.520 120.300 0.101 0.000 2.457 104 Y HA 0.174 4.724 4.550 -0.000 0.000 0.341 104 Y C -1.637 174.154 175.900 -0.182 0.000 1.240 104 Y CA -1.242 56.856 58.100 -0.004 0.000 1.437 104 Y CB 0.091 38.527 38.460 -0.040 0.000 1.328 104 Y HN 0.371 nan 8.280 nan 0.000 0.588 105 P HA 0.105 nan 4.420 nan 0.000 0.274 105 P C -2.652 174.369 177.300 -0.465 0.000 1.246 105 P CA -1.482 60.990 63.100 -1.047 0.000 0.795 105 P CB 0.493 31.652 31.700 -0.902 0.000 1.006 106 P HA 0.083 nan 4.420 nan 0.000 0.277 106 P C 0.822 178.002 177.300 -0.200 0.000 1.240 106 P CA -0.055 62.918 63.100 -0.212 0.000 0.798 106 P CB 0.377 31.980 31.700 -0.161 0.000 0.979 107 T N 2.029 116.513 114.554 -0.117 0.000 2.624 107 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 107 T C 1.641 176.165 174.700 -0.293 0.000 1.041 107 T CA 2.431 64.463 62.100 -0.114 0.000 1.159 107 T CB -0.694 68.205 68.868 0.050 0.000 0.863 107 T HN 0.616 nan 8.240 nan 0.000 0.434 108 K N 1.397 121.609 120.400 -0.314 0.000 2.152 108 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 108 K C 2.223 178.551 176.600 -0.453 0.000 1.048 108 K CA 1.334 57.298 56.287 -0.538 0.000 0.933 108 K CB -0.533 31.833 32.500 -0.223 0.000 0.721 108 K HN 0.308 nan 8.250 nan 0.000 0.447 109 L N 0.378 121.418 121.223 -0.305 0.000 2.162 109 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 109 L C 2.409 179.118 176.870 -0.268 0.000 1.086 109 L CA 0.054 54.744 54.840 -0.251 0.000 0.778 109 L CB -0.278 41.671 42.059 -0.183 0.000 0.928 109 L HN 0.161 nan 8.230 nan 0.000 0.446 110 L N -0.349 120.706 121.223 -0.280 0.000 2.046 110 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 110 L C 2.369 179.073 176.870 -0.277 0.000 1.077 110 L CA 1.690 56.394 54.840 -0.228 0.000 0.747 110 L CB -0.502 41.447 42.059 -0.184 0.000 0.896 110 L HN -0.077 nan 8.230 nan 0.000 0.432 111 V N -1.054 118.620 119.914 -0.400 0.000 2.287 111 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 111 V C 2.766 178.472 176.094 -0.646 0.000 1.053 111 V CA 1.928 63.908 62.300 -0.533 0.000 1.027 111 V CB -0.870 30.462 31.823 -0.818 0.000 0.646 111 V HN 0.609 nan 8.190 nan 0.000 0.447 112 S N -1.094 114.184 115.700 -0.704 0.000 2.400 112 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 112 S C 1.982 176.426 174.600 -0.260 0.000 1.025 112 S CA 1.432 59.300 58.200 -0.554 0.000 0.993 112 S CB -0.237 62.767 63.200 -0.325 0.000 0.808 112 S HN 0.629 nan 8.310 nan 0.000 0.478 113 E N 0.565 120.635 120.200 -0.217 0.000 2.072 113 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 113 E C 2.301 178.825 176.600 -0.128 0.000 0.982 113 E CA 1.043 57.368 56.400 -0.125 0.000 0.803 113 E CB -0.575 29.070 29.700 -0.091 0.000 0.755 113 E HN 0.451 nan 8.360 nan 0.000 0.453 114 V N 1.918 121.729 119.914 -0.171 0.000 2.295 114 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 114 V C 2.537 178.541 176.094 -0.149 0.000 1.049 114 V CA 1.821 64.020 62.300 -0.169 0.000 1.024 114 V CB -1.054 30.664 31.823 -0.176 0.000 0.648 114 V HN 0.215 nan 8.190 nan 0.000 0.447 115 A N -0.167 122.565 122.820 -0.148 0.000 1.940 115 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 115 A C 2.380 179.960 177.584 -0.006 0.000 1.176 115 A CA 2.313 54.320 52.037 -0.051 0.000 0.631 115 A CB -0.533 18.480 19.000 0.022 0.000 0.814 115 A HN 0.536 nan 8.150 nan 0.000 0.446 116 K N -0.368 120.019 120.400 -0.022 0.000 2.097 116 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 116 K C 1.814 178.421 176.600 0.013 0.000 1.050 116 K CA 1.412 57.704 56.287 0.009 0.000 0.938 116 K CB -0.282 32.219 32.500 0.002 0.000 0.718 116 K HN 0.528 nan 8.250 nan 0.000 0.442 117 I N 0.836 121.394 120.570 -0.021 0.000 2.226 117 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 117 I C 2.420 178.574 176.117 0.061 0.000 1.100 117 I CA 1.224 62.524 61.300 -0.001 0.000 1.374 117 I CB -0.126 37.826 38.000 -0.079 0.000 1.057 117 I HN 0.240 nan 8.210 nan 0.000 0.413 118 M N -0.415 119.181 119.600 -0.007 0.000 2.132 118 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 118 M C 2.404 178.792 176.300 0.147 0.000 1.065 118 M CA 1.520 56.877 55.300 0.096 0.000 1.122 118 M CB -0.474 32.126 32.600 0.000 0.000 1.365 118 M HN 0.255 nan 8.290 nan 0.000 0.411 119 Q N 1.241 121.094 119.800 0.089 0.000 2.084 119 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 119 Q C 1.499 177.546 176.000 0.078 0.000 0.978 119 Q CA 1.770 57.621 55.803 0.079 0.000 0.844 119 Q CB -0.141 28.637 28.738 0.066 0.000 0.898 119 Q HN 0.593 nan 8.270 nan 0.000 0.426 120 E N -0.061 120.189 120.200 0.082 0.000 2.153 120 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 120 E C 1.694 178.337 176.600 0.071 0.000 0.988 120 E CA 0.927 57.370 56.400 0.071 0.000 0.811 120 E CB -0.096 29.644 29.700 0.066 0.000 0.746 120 E HN 0.421 nan 8.360 nan 0.000 0.466 121 A N 0.413 123.302 122.820 0.115 0.000 2.168 121 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 121 A C 2.043 179.643 177.584 0.027 0.000 1.152 121 A CA 0.990 53.068 52.037 0.068 0.000 0.716 121 A CB -0.130 18.944 19.000 0.122 0.000 0.794 121 A HN 0.083 nan 8.150 nan 0.000 0.465 122 T N -1.546 113.033 114.554 0.043 0.000 3.060 122 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 122 T C 1.564 176.256 174.700 -0.014 0.000 1.079 122 T CA 1.136 63.240 62.100 0.006 0.000 1.013 122 T CB 0.139 69.018 68.868 0.017 0.000 0.975 122 T HN 0.681 nan 8.240 nan 0.000 0.518 123 Q N -0.566 119.239 119.800 0.010 0.000 2.237 123 Q HA 0.270 4.610 4.340 -0.000 0.000 0.254 123 Q C 0.186 176.202 176.000 0.027 0.000 0.771 123 Q CA -0.040 55.773 55.803 0.016 0.000 0.958 123 Q CB 0.750 29.507 28.738 0.032 0.000 1.202 123 Q HN 0.183 nan 8.270 nan 0.000 0.492 124 S N 0.722 116.435 115.700 0.022 0.000 2.569 124 S HA 0.303 4.773 4.470 -0.000 0.000 0.274 124 S C 0.361 174.961 174.600 -0.000 0.000 1.353 124 S CA 0.222 58.430 58.200 0.014 0.000 1.023 124 S CB 0.796 64.001 63.200 0.009 0.000 0.876 124 S HN 0.431 nan 8.310 nan 0.000 0.540 125 G N -0.028 108.766 108.800 -0.009 0.000 2.441 125 G HA2 0.432 4.392 3.960 -0.000 0.000 0.243 125 G HA3 0.432 4.392 3.960 -0.000 0.000 0.243 125 G C 1.013 175.854 174.900 -0.098 0.000 1.281 125 G CA -0.113 44.958 45.100 -0.048 0.000 0.854 125 G HN 1.457 nan 8.290 nan 0.000 0.560 126 G N -0.672 108.032 108.800 -0.161 0.000 2.225 126 G HA2 0.047 4.007 3.960 -0.000 0.000 0.267 126 G HA3 0.047 4.007 3.960 -0.000 0.000 0.267 126 G C 0.280 175.081 174.900 -0.166 0.000 1.024 126 G CA 0.978 45.971 45.100 -0.177 0.000 0.784 126 G HN 1.962 nan 8.290 nan 0.000 0.507 127 V N -3.599 116.246 119.914 -0.115 0.000 3.102 127 V HA 0.977 5.097 4.120 -0.000 0.000 0.312 127 V C -0.005 176.025 176.094 -0.105 0.000 1.135 127 V CA -1.076 61.145 62.300 -0.131 0.000 1.022 127 V CB 1.827 33.572 31.823 -0.131 0.000 1.056 127 V HN 0.859 nan 8.190 nan 0.000 0.436 128 R N 0.889 121.306 120.500 -0.138 0.000 2.732 128 R HA 0.817 5.157 4.340 -0.000 0.000 0.278 128 R C -2.913 173.295 176.300 -0.153 0.000 0.976 128 R CA -1.793 54.244 56.100 -0.105 0.000 0.963 128 R CB 1.240 31.488 30.300 -0.086 0.000 1.150 128 R HN 0.483 nan 8.270 nan 0.000 0.478 129 P HA -0.014 nan 4.420 nan 0.000 0.271 129 P C -0.978 176.269 177.300 -0.087 0.000 1.238 129 P CA -0.041 63.039 63.100 -0.033 0.000 0.794 129 P CB 0.292 32.013 31.700 0.035 0.000 0.959 130 F N -0.337 119.629 119.950 0.027 0.000 2.412 130 F HA 0.358 4.885 4.527 -0.000 0.000 0.348 130 F C 1.632 177.467 175.800 0.058 0.000 1.102 130 F CA 0.363 58.385 58.000 0.038 0.000 1.196 130 F CB 0.320 39.344 39.000 0.040 0.000 1.144 130 F HN 0.225 nan 8.300 nan 0.000 0.541 131 G N 2.871 111.800 108.800 0.214 0.000 3.717 131 G HA2 0.473 4.433 3.960 -0.000 0.000 0.258 131 G HA3 0.473 4.433 3.960 -0.000 0.000 0.258 131 G C -0.922 174.102 174.900 0.207 0.000 1.088 131 G CA -0.139 45.066 45.100 0.175 0.000 1.737 131 G HN 0.618 nan 8.290 nan 0.000 0.648 132 V N -3.074 116.978 119.914 0.231 0.000 3.178 132 V HA 0.895 5.015 4.120 -0.000 0.000 0.302 132 V C -0.676 175.532 176.094 0.189 0.000 1.262 132 V CA -1.019 61.421 62.300 0.232 0.000 1.030 132 V CB 1.898 33.885 31.823 0.273 0.000 1.074 132 V HN 0.067 nan 8.190 nan 0.000 0.438 133 S N 2.263 118.070 115.700 0.178 0.000 2.538 133 S HA 0.874 5.344 4.470 -0.000 0.000 0.288 133 S C -0.786 173.909 174.600 0.157 0.000 1.108 133 S CA -0.631 57.658 58.200 0.148 0.000 0.971 133 S CB 1.389 64.666 63.200 0.129 0.000 1.041 133 S HN 0.782 nan 8.310 nan 0.000 0.483 134 L N 2.624 123.937 121.223 0.150 0.000 2.333 134 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 134 L C -1.033 175.927 176.870 0.151 0.000 1.010 134 L CA -0.877 54.064 54.840 0.168 0.000 0.818 134 L CB 1.190 43.352 42.059 0.172 0.000 1.306 134 L HN 0.356 nan 8.230 nan 0.000 0.430 135 L N 3.274 124.586 121.223 0.149 0.000 2.343 135 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 135 L C -0.853 176.123 176.870 0.177 0.000 0.996 135 L CA -0.308 54.623 54.840 0.151 0.000 0.831 135 L CB 1.931 44.044 42.059 0.090 0.000 1.232 135 L HN 0.475 nan 8.230 nan 0.000 0.413 136 I N 3.067 123.760 120.570 0.205 0.000 2.362 136 I HA 0.587 4.757 4.170 -0.000 0.000 0.289 136 I C 0.089 176.349 176.117 0.238 0.000 0.994 136 I CA -0.300 61.116 61.300 0.193 0.000 1.158 136 I CB 1.955 40.032 38.000 0.127 0.000 1.315 136 I HN 0.611 nan 8.210 nan 0.000 0.451 137 A N 4.690 127.643 122.820 0.221 0.000 2.342 137 A HA 0.973 5.293 4.320 -0.000 0.000 0.323 137 A C -0.168 177.568 177.584 0.254 0.000 1.125 137 A CA -0.391 51.788 52.037 0.237 0.000 0.785 137 A CB 1.529 20.647 19.000 0.196 0.000 1.221 137 A HN 0.854 nan 8.150 nan 0.000 0.463 138 G N 0.331 109.303 108.800 0.287 0.000 2.548 138 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 138 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 138 G C -1.734 173.374 174.900 0.346 0.000 1.349 138 G CA -0.392 44.877 45.100 0.283 0.000 0.792 138 G HN 1.081 nan 8.290 nan 0.000 0.481 139 H N -0.105 119.042 119.070 0.128 0.000 2.961 139 H HA 0.623 5.179 4.556 -0.000 0.000 0.371 139 H C -1.789 173.506 175.328 -0.055 0.000 1.190 139 H CA -0.130 55.895 56.048 -0.038 0.000 1.138 139 H CB 2.699 32.341 29.762 -0.200 0.000 1.816 139 H HN 0.797 nan 8.280 nan 0.000 0.551 140 D N 1.312 121.236 120.400 -0.792 0.000 2.717 140 D HA 0.085 4.725 4.640 -0.000 0.000 0.223 140 D C 0.607 176.594 176.300 -0.523 0.000 1.240 140 D CA -0.753 53.012 54.000 -0.392 0.000 0.801 140 D CB 1.618 42.335 40.800 -0.139 0.000 1.556 140 D HN 0.517 nan 8.370 nan 0.000 0.462 141 E N 0.488 120.587 120.200 -0.168 0.000 2.108 141 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 141 E C 0.588 176.998 176.600 -0.318 0.000 1.022 141 E CA 1.633 57.925 56.400 -0.180 0.000 0.823 141 E CB -0.072 29.576 29.700 -0.086 0.000 0.744 141 E HN 0.581 nan 8.360 nan 0.000 0.456 142 F N -0.394 119.477 119.950 -0.131 0.000 2.789 142 F HA 0.144 4.671 4.527 -0.000 0.000 0.300 142 F C 1.720 177.462 175.800 -0.097 0.000 1.132 142 F CA 0.323 58.268 58.000 -0.092 0.000 1.404 142 F CB 0.331 39.296 39.000 -0.058 0.000 1.114 142 F HN 0.027 nan 8.300 nan 0.000 0.584 143 N N -1.021 117.662 118.700 -0.027 0.000 2.193 143 N HA 0.226 4.966 4.740 -0.000 0.000 0.210 143 N C 1.263 176.714 175.510 -0.099 0.000 1.215 143 N CA 0.856 53.891 53.050 -0.026 0.000 0.901 143 N CB 1.316 39.813 38.487 0.017 0.000 1.060 143 N HN 0.294 nan 8.380 nan 0.000 0.508 144 G N 1.693 110.312 108.800 -0.302 0.000 2.509 144 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.259 144 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.259 144 G C -0.759 173.935 174.900 -0.344 0.000 1.169 144 G CA -0.386 44.497 45.100 -0.362 0.000 0.953 144 G HN 0.125 nan 8.290 nan 0.000 0.563 145 F N 2.173 122.204 119.950 0.134 0.000 2.397 145 F HA 0.703 5.230 4.527 -0.000 0.000 0.331 145 F C 1.045 176.915 175.800 0.117 0.000 1.090 145 F CA 0.286 58.385 58.000 0.166 0.000 1.065 145 F CB 2.186 41.295 39.000 0.182 0.000 1.184 145 F HN 0.933 nan 8.300 nan 0.000 0.499 146 S N 2.249 118.154 115.700 0.340 0.000 2.638 146 S HA 0.859 5.329 4.470 -0.000 0.000 0.274 146 S C -1.807 172.911 174.600 0.198 0.000 1.157 146 S CA -0.850 57.474 58.200 0.205 0.000 0.826 146 S CB 2.125 65.471 63.200 0.243 0.000 1.139 146 S HN 0.642 nan 8.310 nan 0.000 0.474 147 L N 0.946 122.193 121.223 0.039 0.000 2.505 147 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 147 L C -2.343 174.526 176.870 -0.002 0.000 0.954 147 L CA -0.221 54.691 54.840 0.120 0.000 0.852 147 L CB 1.476 43.603 42.059 0.113 0.000 1.282 147 L HN 0.887 nan 8.230 nan 0.000 0.403 148 Y N 2.241 122.672 120.300 0.219 0.000 2.576 148 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 148 Y C -0.523 175.550 175.900 0.288 0.000 1.018 148 Y CA -0.498 57.757 58.100 0.258 0.000 1.050 148 Y CB 2.134 40.677 38.460 0.138 0.000 1.280 148 Y HN 0.612 nan 8.280 nan 0.000 0.474 149 Q N 1.707 121.825 119.800 0.529 0.000 2.340 149 Q HA 0.754 5.094 4.340 -0.000 0.000 0.268 149 Q C -2.118 173.976 176.000 0.156 0.000 1.031 149 Q CA -0.845 55.195 55.803 0.396 0.000 0.804 149 Q CB 1.908 31.043 28.738 0.662 0.000 1.286 149 Q HN 0.596 nan 8.270 nan 0.000 0.448 150 V N 3.292 123.271 119.914 0.107 0.000 2.487 150 V HA 0.381 4.501 4.120 -0.000 0.000 0.298 150 V C -0.701 175.430 176.094 0.061 0.000 1.028 150 V CA -0.873 61.438 62.300 0.019 0.000 0.860 150 V CB 1.701 33.536 31.823 0.019 0.000 0.991 150 V HN 0.801 nan 8.190 nan 0.000 0.427 151 D N 4.920 125.347 120.400 0.046 0.000 2.385 151 D HA 0.424 5.064 4.640 -0.000 0.000 0.254 151 D C -1.699 174.667 176.300 0.110 0.000 1.053 151 D CA -1.976 52.099 54.000 0.125 0.000 0.992 151 D CB 1.796 42.716 40.800 0.199 0.000 1.145 151 D HN 0.171 nan 8.370 nan 0.000 0.523 152 P HA -0.151 nan 4.420 nan 0.000 0.218 152 P C 1.046 178.417 177.300 0.117 0.000 1.146 152 P CA 1.453 64.638 63.100 0.141 0.000 0.813 152 P CB 0.176 31.958 31.700 0.137 0.000 0.778 153 S N -2.426 113.334 115.700 0.099 0.000 2.453 153 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 153 S C 1.770 176.416 174.600 0.077 0.000 1.005 153 S CA 0.892 59.139 58.200 0.078 0.000 0.949 153 S CB -1.052 62.197 63.200 0.082 0.000 0.774 153 S HN 0.285 nan 8.310 nan 0.000 0.510 154 G N 0.364 109.210 108.800 0.077 0.000 2.179 154 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 154 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 154 G C 0.076 175.021 174.900 0.075 0.000 0.990 154 G CA -0.039 45.105 45.100 0.073 0.000 0.646 154 G HN 0.620 nan 8.290 nan 0.000 0.517 155 S N 0.487 116.201 115.700 0.023 0.000 2.565 155 S HA 0.639 5.109 4.470 -0.000 0.000 0.276 155 S C -0.199 174.192 174.600 -0.348 0.000 1.326 155 S CA 0.326 58.468 58.200 -0.097 0.000 1.045 155 S CB 0.585 63.819 63.200 0.057 0.000 0.918 155 S HN 1.008 nan 8.310 nan 0.000 0.505 156 Y N -0.141 119.837 120.300 -0.537 0.000 2.576 156 Y HA 0.872 5.422 4.550 -0.000 0.000 0.346 156 Y C -1.219 174.244 175.900 -0.729 0.000 1.018 156 Y CA -2.027 55.636 58.100 -0.728 0.000 1.050 156 Y CB 0.887 39.192 38.460 -0.258 0.000 1.280 156 Y HN 0.513 nan 8.280 nan 0.000 0.474 157 F N -0.169 119.940 119.950 0.265 0.000 2.665 157 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 157 F C -3.157 172.573 175.800 -0.116 0.000 1.112 157 F CA -2.764 55.216 58.000 -0.033 0.000 0.972 157 F CB 1.737 40.543 39.000 -0.322 0.000 1.295 157 F HN 0.292 nan 8.300 nan 0.000 0.440 158 P HA 0.340 nan 4.420 nan 0.000 0.288 158 P C -1.670 175.324 177.300 -0.510 0.000 1.267 158 P CA -0.157 62.604 63.100 -0.564 0.000 0.815 158 P CB 1.368 32.718 31.700 -0.583 0.000 0.989 159 W N 1.315 122.487 121.300 -0.214 0.000 2.962 159 W HA 0.429 5.089 4.660 -0.000 0.000 0.341 159 W C 1.359 177.724 176.519 -0.257 0.000 1.155 159 W CA -0.528 56.704 57.345 -0.188 0.000 1.165 159 W CB 1.802 31.190 29.460 -0.119 0.000 1.435 159 W HN 0.253 nan 8.180 nan 0.000 0.546 160 K N 1.261 121.586 120.400 -0.125 0.000 2.166 160 K HA 0.453 4.773 4.320 -0.000 0.000 0.201 160 K C 0.325 176.669 176.600 -0.426 0.000 1.052 160 K CA 0.817 56.817 56.287 -0.478 0.000 0.969 160 K CB 0.365 32.085 32.500 -1.299 0.000 0.761 160 K HN 0.337 nan 8.250 nan 0.000 0.459 161 A N 0.283 122.904 122.820 -0.332 0.000 2.594 161 A HA 0.570 4.890 4.320 -0.000 0.000 0.296 161 A C -0.947 176.486 177.584 -0.252 0.000 1.061 161 A CA -0.530 51.370 52.037 -0.229 0.000 0.689 161 A CB 1.969 20.819 19.000 -0.250 0.000 1.280 161 A HN -0.044 nan 8.150 nan 0.000 0.406 162 T N -0.839 113.531 114.554 -0.307 0.000 2.700 162 T HA 0.829 5.179 4.350 -0.000 0.000 0.307 162 T C -1.585 172.910 174.700 -0.341 0.000 1.580 162 T CA 0.446 62.228 62.100 -0.528 0.000 0.992 162 T CB 1.401 69.562 68.868 -1.178 0.000 1.577 162 T HN 2.488 nan 8.240 nan 0.000 0.496 163 A N 1.348 123.964 122.820 -0.340 0.000 2.572 163 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 163 A C -1.270 176.197 177.584 -0.195 0.000 1.072 163 A CA -0.759 51.156 52.037 -0.203 0.000 0.691 163 A CB 1.035 19.953 19.000 -0.136 0.000 1.291 163 A HN 1.176 nan 8.150 nan 0.000 0.404 164 I N -1.480 119.011 120.570 -0.132 0.000 3.074 164 I HA 0.958 5.128 4.170 -0.000 0.000 0.310 164 I C 0.440 176.509 176.117 -0.080 0.000 1.153 164 I CA -0.415 60.829 61.300 -0.093 0.000 0.993 164 I CB 1.985 39.950 38.000 -0.058 0.000 1.237 164 I HN 2.037 nan 8.210 nan 0.000 0.443 165 G N 2.142 110.910 108.800 -0.054 0.000 2.627 165 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 165 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 165 G C 0.178 175.053 174.900 -0.042 0.000 1.331 165 G CA 0.165 45.233 45.100 -0.054 0.000 0.891 165 G HN 1.027 nan 8.290 nan 0.000 0.539 166 K N -0.337 120.038 120.400 -0.041 0.000 2.005 166 K HA -0.212 4.108 4.320 -0.000 0.000 0.229 166 K C 2.191 178.772 176.600 -0.032 0.000 1.050 166 K CA 2.511 58.780 56.287 -0.032 0.000 0.994 166 K CB -0.775 31.705 32.500 -0.033 0.000 0.736 166 K HN 1.082 nan 8.250 nan 0.000 0.448 167 G N -0.261 108.516 108.800 -0.038 0.000 3.782 167 G HA2 0.061 4.021 3.960 -0.000 0.000 0.288 167 G HA3 0.061 4.021 3.960 -0.000 0.000 0.288 167 G C 0.903 175.779 174.900 -0.040 0.000 1.300 167 G CA 0.350 45.428 45.100 -0.036 0.000 1.261 167 G HN 0.400 nan 8.290 nan 0.000 0.591 168 S N -0.450 115.222 115.700 -0.047 0.000 2.355 168 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 168 S C 2.295 176.859 174.600 -0.059 0.000 1.031 168 S CA 1.380 59.541 58.200 -0.065 0.000 0.993 168 S CB -0.418 62.738 63.200 -0.073 0.000 0.859 168 S HN 0.104 nan 8.310 nan 0.000 0.453 169 V N 3.145 123.034 119.914 -0.042 0.000 2.255 169 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 169 V C 3.237 179.319 176.094 -0.021 0.000 1.051 169 V CA 1.915 64.196 62.300 -0.032 0.000 1.018 169 V CB -1.770 30.041 31.823 -0.021 0.000 0.641 169 V HN 0.691 nan 8.190 nan 0.000 0.445 170 A N -0.007 122.803 122.820 -0.017 0.000 1.902 170 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 170 A C 2.422 180.021 177.584 0.024 0.000 1.181 170 A CA 2.237 54.271 52.037 -0.006 0.000 0.623 170 A CB -0.847 18.139 19.000 -0.024 0.000 0.818 170 A HN 0.611 nan 8.150 nan 0.000 0.443 171 A N -0.194 122.634 122.820 0.013 0.000 1.877 171 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 171 A C 2.112 179.710 177.584 0.023 0.000 1.186 171 A CA 1.713 53.776 52.037 0.042 0.000 0.620 171 A CB -0.445 18.554 19.000 -0.001 0.000 0.822 171 A HN 0.504 nan 8.150 nan 0.000 0.443 172 K N -0.802 119.574 120.400 -0.040 0.000 2.103 172 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 172 K C 2.095 178.688 176.600 -0.011 0.000 1.048 172 K CA 1.760 58.001 56.287 -0.078 0.000 0.930 172 K CB -0.462 31.964 32.500 -0.122 0.000 0.716 172 K HN 0.505 nan 8.250 nan 0.000 0.444 173 T N 1.243 115.815 114.554 0.030 0.000 2.708 173 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 173 T C 1.437 176.230 174.700 0.155 0.000 1.037 173 T CA 1.097 63.239 62.100 0.069 0.000 1.146 173 T CB -0.318 68.583 68.868 0.055 0.000 0.865 173 T HN 0.150 nan 8.240 nan 0.000 0.435 174 F N 1.806 121.742 119.950 -0.024 0.000 2.171 174 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 174 F C 1.859 177.665 175.800 0.010 0.000 1.090 174 F CA 0.591 58.583 58.000 -0.014 0.000 1.293 174 F CB -0.834 38.147 39.000 -0.032 0.000 1.013 174 F HN 0.099 nan 8.300 nan 0.000 0.486 175 L N -0.232 120.954 121.223 -0.061 0.000 2.027 175 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 175 L C 2.394 179.253 176.870 -0.018 0.000 1.074 175 L CA 1.578 56.334 54.840 -0.139 0.000 0.745 175 L CB -0.808 41.187 42.059 -0.106 0.000 0.898 175 L HN 0.071 nan 8.230 nan 0.000 0.433 176 E N 0.088 120.302 120.200 0.025 0.000 2.171 176 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 176 E C 2.188 178.851 176.600 0.105 0.000 0.997 176 E CA 1.215 57.659 56.400 0.073 0.000 0.810 176 E CB 0.065 29.800 29.700 0.058 0.000 0.738 176 E HN 0.404 nan 8.360 nan 0.000 0.467 177 K N 0.058 120.511 120.400 0.089 0.000 2.044 177 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 177 K C 2.154 178.788 176.600 0.057 0.000 1.049 177 K CA 0.543 56.888 56.287 0.097 0.000 0.945 177 K CB 0.108 32.704 32.500 0.161 0.000 0.724 177 K HN -0.059 nan 8.250 nan 0.000 0.440 178 R N -0.268 120.210 120.500 -0.036 0.000 2.153 178 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 178 R C 0.543 176.822 176.300 -0.036 0.000 1.072 178 R CA 0.280 56.323 56.100 -0.095 0.000 0.990 178 R CB -0.260 29.832 30.300 -0.347 0.000 0.889 178 R HN 0.196 nan 8.270 nan 0.000 0.452 179 W N 3.157 124.388 121.300 -0.114 0.000 2.238 179 W HA 0.040 4.700 4.660 -0.000 0.000 0.321 179 W C -0.230 176.267 176.519 -0.035 0.000 1.293 179 W CA 0.246 57.547 57.345 -0.072 0.000 1.204 179 W CB 0.446 29.869 29.460 -0.061 0.000 1.167 179 W HN 0.162 nan 8.180 nan 0.000 0.553 180 N N 1.729 119.758 118.700 -1.117 0.000 2.598 180 N HA 0.166 4.906 4.740 -0.000 0.000 0.263 180 N C -1.125 173.516 175.510 -1.448 0.000 1.254 180 N CA -0.879 51.589 53.050 -0.971 0.000 0.863 180 N CB 1.165 39.403 38.487 -0.414 0.000 1.586 180 N HN 0.290 nan 8.380 nan 0.000 0.491 181 D N -0.799 119.042 120.400 -0.931 0.000 2.652 181 D HA 0.037 4.677 4.640 -0.000 0.000 0.247 181 D C -0.350 175.778 176.300 -0.287 0.000 1.232 181 D CA 0.158 53.836 54.000 -0.537 0.000 0.863 181 D CB -0.137 40.596 40.800 -0.111 0.000 1.023 181 D HN 0.718 nan 8.370 nan 0.000 0.474 182 E N -0.245 119.760 120.200 -0.324 0.000 2.921 182 E HA 0.170 4.520 4.350 -0.000 0.000 0.203 182 E C -0.154 176.335 176.600 -0.184 0.000 0.975 182 E CA -0.344 55.942 56.400 -0.189 0.000 1.225 182 E CB 0.814 30.427 29.700 -0.146 0.000 1.048 182 E HN 0.307 nan 8.360 nan 0.000 0.477 183 L N 2.043 123.119 121.223 -0.245 0.000 2.319 183 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 183 L C 0.798 177.596 176.870 -0.121 0.000 1.099 183 L CA 0.090 54.815 54.840 -0.191 0.000 0.828 183 L CB 0.661 42.572 42.059 -0.245 0.000 1.150 183 L HN 0.093 nan 8.230 nan 0.000 0.442 184 E N 1.952 122.096 120.200 -0.093 0.000 2.345 184 E HA 0.006 4.356 4.350 -0.000 0.000 0.259 184 E C 0.701 177.253 176.600 -0.079 0.000 1.117 184 E CA -0.526 55.828 56.400 -0.076 0.000 0.913 184 E CB 1.392 31.055 29.700 -0.062 0.000 1.057 184 E HN 0.472 nan 8.360 nan 0.000 0.432 185 L N 2.927 124.097 121.223 -0.089 0.000 2.013 185 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 185 L C 2.015 178.850 176.870 -0.059 0.000 1.073 185 L CA 1.901 56.684 54.840 -0.095 0.000 0.753 185 L CB -0.459 41.527 42.059 -0.121 0.000 0.890 185 L HN 0.558 nan 8.230 nan 0.000 0.432 186 E N -0.104 120.066 120.200 -0.049 0.000 2.130 186 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 186 E C 1.895 178.496 176.600 0.001 0.000 0.998 186 E CA 1.595 57.978 56.400 -0.029 0.000 0.806 186 E CB -0.435 29.242 29.700 -0.040 0.000 0.738 186 E HN 0.639 nan 8.360 nan 0.000 0.459 187 D N 0.191 120.583 120.400 -0.014 0.000 2.178 187 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 187 D C 1.801 178.129 176.300 0.047 0.000 0.974 187 D CA 1.120 55.132 54.000 0.019 0.000 0.841 187 D CB -0.065 40.716 40.800 -0.032 0.000 0.953 187 D HN 0.145 nan 8.370 nan 0.000 0.478 188 A N 0.764 123.586 122.820 0.003 0.000 1.929 188 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 188 A C 2.329 179.922 177.584 0.015 0.000 1.176 188 A CA 0.532 52.572 52.037 0.005 0.000 0.628 188 A CB -0.527 18.471 19.000 -0.005 0.000 0.816 188 A HN 0.137 nan 8.150 nan 0.000 0.444 189 I N -1.195 119.386 120.570 0.019 0.000 2.179 189 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 189 I C 2.522 178.678 176.117 0.066 0.000 1.088 189 I CA 1.825 63.139 61.300 0.023 0.000 1.357 189 I CB -0.500 37.507 38.000 0.012 0.000 1.051 189 I HN 0.543 nan 8.210 nan 0.000 0.409 190 H N 1.448 120.515 119.070 -0.005 0.000 2.290 190 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 190 H C 2.132 177.479 175.328 0.032 0.000 1.087 190 H CA 2.048 58.106 56.048 0.018 0.000 1.291 190 H CB -0.221 29.544 29.762 0.005 0.000 1.369 190 H HN 0.215 nan 8.280 nan 0.000 0.492 191 I N 0.158 120.689 120.570 -0.065 0.000 2.286 191 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 191 I C 2.700 178.751 176.117 -0.109 0.000 1.115 191 I CA 0.982 62.186 61.300 -0.161 0.000 1.392 191 I CB -0.504 37.405 38.000 -0.151 0.000 1.065 191 I HN 0.446 nan 8.210 nan 0.000 0.418 192 A N 0.987 123.782 122.820 -0.041 0.000 1.902 192 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 192 A C 2.295 179.910 177.584 0.052 0.000 1.181 192 A CA 1.369 53.405 52.037 -0.002 0.000 0.623 192 A CB -0.774 18.229 19.000 0.005 0.000 0.818 192 A HN 0.380 nan 8.150 nan 0.000 0.443 193 L N -0.681 120.576 121.223 0.057 0.000 2.046 193 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 193 L C 2.575 179.548 176.870 0.172 0.000 1.077 193 L CA 0.965 55.907 54.840 0.168 0.000 0.747 193 L CB -0.552 41.584 42.059 0.130 0.000 0.896 193 L HN 0.387 nan 8.230 nan 0.000 0.432 194 L N -0.919 120.322 121.223 0.030 0.000 2.005 194 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 194 L C 2.661 179.639 176.870 0.180 0.000 1.072 194 L CA 1.616 56.505 54.840 0.082 0.000 0.744 194 L CB -1.059 41.110 42.059 0.184 0.000 0.895 194 L HN 0.232 nan 8.230 nan 0.000 0.433 195 T N 0.407 115.120 114.554 0.266 0.000 2.699 195 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 195 T C 1.842 176.603 174.700 0.101 0.000 1.036 195 T CA 1.431 63.701 62.100 0.284 0.000 1.147 195 T CB -0.301 68.642 68.868 0.125 0.000 0.862 195 T HN 0.060 nan 8.240 nan 0.000 0.446 196 L N 1.023 122.298 121.223 0.088 0.000 2.141 196 L HA 0.115 4.455 4.340 -0.000 0.000 0.209 196 L C 2.345 179.142 176.870 -0.122 0.000 1.094 196 L CA 1.576 56.469 54.840 0.089 0.000 0.763 196 L CB -0.525 41.695 42.059 0.268 0.000 0.908 196 L HN 0.113 nan 8.230 nan 0.000 0.437 197 K N -0.665 119.495 120.400 -0.400 0.000 2.103 197 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 197 K C 1.669 177.981 176.600 -0.481 0.000 1.048 197 K CA 1.392 57.129 56.287 -0.917 0.000 0.930 197 K CB 0.134 32.171 32.500 -0.772 0.000 0.716 197 K HN 0.314 nan 8.250 nan 0.000 0.444 198 E N -0.128 119.910 120.200 -0.271 0.000 2.285 198 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 198 E C 1.855 178.373 176.600 -0.137 0.000 0.997 198 E CA 0.633 56.915 56.400 -0.197 0.000 0.845 198 E CB 0.218 29.811 29.700 -0.179 0.000 0.782 198 E HN 0.218 nan 8.360 nan 0.000 0.491 199 S N 0.423 116.058 115.700 -0.108 0.000 2.425 199 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 199 S C 1.149 175.716 174.600 -0.056 0.000 1.024 199 S CA 0.006 58.168 58.200 -0.063 0.000 0.951 199 S CB 0.294 63.474 63.200 -0.034 0.000 0.796 199 S HN -0.027 nan 8.310 nan 0.000 0.498 200 V N 3.093 122.963 119.914 -0.073 0.000 2.572 200 V HA 0.120 4.240 4.120 -0.000 0.000 0.291 200 V C 0.981 177.046 176.094 -0.047 0.000 1.039 200 V CA 0.086 62.372 62.300 -0.024 0.000 1.055 200 V CB 1.057 32.919 31.823 0.065 0.000 0.969 200 V HN 0.267 nan 8.190 nan 0.000 0.482 201 E N 3.127 123.321 120.200 -0.011 0.000 2.030 201 E HA 0.124 4.474 4.350 -0.000 0.000 0.189 201 E C 1.574 178.171 176.600 -0.004 0.000 0.974 201 E CA 1.169 57.559 56.400 -0.016 0.000 0.807 201 E CB -0.233 29.462 29.700 -0.008 0.000 0.771 201 E HN 0.826 nan 8.360 nan 0.000 0.451 202 G N 0.103 108.917 108.800 0.023 0.000 3.374 202 G HA2 0.102 4.062 3.960 -0.000 0.000 0.200 202 G HA3 0.102 4.062 3.960 -0.000 0.000 0.200 202 G C -0.257 174.682 174.900 0.065 0.000 1.801 202 G CA -0.501 44.618 45.100 0.031 0.000 0.842 202 G HN -0.068 nan 8.290 nan 0.000 0.688 203 E N 0.329 120.571 120.200 0.071 0.000 2.376 203 E HA 0.165 4.515 4.350 -0.000 0.000 0.266 203 E C -1.571 175.130 176.600 0.168 0.000 1.009 203 E CA 0.026 56.482 56.400 0.093 0.000 0.902 203 E CB 1.299 31.031 29.700 0.053 0.000 0.972 203 E HN 0.143 nan 8.360 nan 0.000 0.439 204 F N 5.399 125.345 119.950 -0.008 0.000 2.430 204 F HA 0.235 4.762 4.527 -0.000 0.000 0.362 204 F C -0.464 175.333 175.800 -0.005 0.000 1.103 204 F CA -0.700 57.295 58.000 -0.009 0.000 1.045 204 F CB 0.306 39.299 39.000 -0.011 0.000 1.276 204 F HN 0.403 nan 8.300 nan 0.000 0.444 205 N N 1.650 120.191 118.700 -0.264 0.000 3.106 205 N HA 0.339 5.079 4.740 -0.000 0.000 0.253 205 N C 0.617 175.973 175.510 -0.257 0.000 1.506 205 N CA -0.466 52.442 53.050 -0.237 0.000 0.876 205 N CB 0.426 38.861 38.487 -0.086 0.000 1.452 205 N HN 0.323 nan 8.380 nan 0.000 0.542 206 G N -1.041 107.654 108.800 -0.174 0.000 2.479 206 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 206 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 206 G C 0.275 175.115 174.900 -0.100 0.000 1.115 206 G CA 0.943 45.961 45.100 -0.137 0.000 0.757 206 G HN 0.701 nan 8.290 nan 0.000 0.560 207 D N -0.410 119.942 120.400 -0.080 0.000 2.349 207 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 207 D C 2.252 178.525 176.300 -0.045 0.000 1.016 207 D CA 1.333 55.304 54.000 -0.048 0.000 0.870 207 D CB 0.276 41.058 40.800 -0.029 0.000 0.917 207 D HN 0.520 nan 8.370 nan 0.000 0.524 208 T N -2.219 112.292 114.554 -0.071 0.000 3.040 208 T HA 0.229 4.579 4.350 -0.000 0.000 0.266 208 T C 0.514 175.172 174.700 -0.070 0.000 1.005 208 T CA -0.304 61.767 62.100 -0.048 0.000 0.906 208 T CB 0.680 69.536 68.868 -0.020 0.000 1.082 208 T HN -0.196 nan 8.240 nan 0.000 0.531 209 I N 1.345 121.842 120.570 -0.123 0.000 2.646 209 I HA 0.567 4.737 4.170 -0.000 0.000 0.299 209 I C -0.537 175.531 176.117 -0.082 0.000 1.036 209 I CA -1.313 59.907 61.300 -0.134 0.000 1.074 209 I CB 2.064 39.890 38.000 -0.290 0.000 1.258 209 I HN 0.225 nan 8.210 nan 0.000 0.430 210 E N 4.613 124.784 120.200 -0.049 0.000 2.216 210 E HA 0.630 4.980 4.350 -0.000 0.000 0.260 210 E C -1.771 174.814 176.600 -0.024 0.000 0.880 210 E CA -0.492 55.895 56.400 -0.021 0.000 0.765 210 E CB 2.092 31.800 29.700 0.014 0.000 1.174 210 E HN 0.371 nan 8.360 nan 0.000 0.417 211 L N 2.906 124.106 121.223 -0.038 0.000 2.408 211 L HA 0.817 5.157 4.340 -0.000 0.000 0.268 211 L C -1.307 175.513 176.870 -0.084 0.000 0.986 211 L CA -0.377 54.434 54.840 -0.050 0.000 0.820 211 L CB 2.047 44.071 42.059 -0.059 0.000 1.303 211 L HN 0.636 nan 8.230 nan 0.000 0.411 212 A N 4.318 127.072 122.820 -0.111 0.000 2.475 212 A HA 0.908 5.228 4.320 -0.000 0.000 0.301 212 A C -1.109 176.331 177.584 -0.240 0.000 1.059 212 A CA -0.546 51.333 52.037 -0.262 0.000 0.710 212 A CB 1.445 20.241 19.000 -0.340 0.000 1.288 212 A HN 0.696 nan 8.150 nan 0.000 0.408 213 I N -1.220 119.156 120.570 -0.325 0.000 2.957 213 I HA 0.745 4.915 4.170 -0.000 0.000 0.310 213 I C -1.247 174.752 176.117 -0.198 0.000 1.063 213 I CA -1.110 60.067 61.300 -0.205 0.000 1.033 213 I CB 1.935 39.839 38.000 -0.160 0.000 1.230 213 I HN 0.313 nan 8.210 nan 0.000 0.447 214 I N 3.135 123.669 120.570 -0.060 0.000 2.420 214 I HA 0.616 4.786 4.170 -0.000 0.000 0.282 214 I C 0.381 176.539 176.117 0.070 0.000 1.019 214 I CA 0.015 61.373 61.300 0.096 0.000 1.130 214 I CB 0.366 38.519 38.000 0.255 0.000 1.262 214 I HN 1.033 nan 8.210 nan 0.000 0.454 215 G N 5.279 114.130 108.800 0.085 0.000 3.310 215 G HA2 0.295 4.255 3.960 -0.000 0.000 0.174 215 G HA3 0.295 4.255 3.960 -0.000 0.000 0.174 215 G C -0.731 174.247 174.900 0.129 0.000 1.097 215 G CA -0.178 44.960 45.100 0.064 0.000 0.795 215 G HN 0.340 nan 8.290 nan 0.000 0.670 216 D N 1.337 121.767 120.400 0.050 0.000 2.368 216 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 216 D C 0.243 176.541 176.300 -0.002 0.000 1.169 216 D CA 0.294 54.305 54.000 0.019 0.000 0.906 216 D CB 0.743 41.545 40.800 0.004 0.000 1.187 216 D HN 0.282 nan 8.370 nan 0.000 0.435 217 E N 0.735 120.922 120.200 -0.021 0.000 2.344 217 E HA 0.083 4.433 4.350 -0.000 0.000 0.270 217 E C -0.172 176.420 176.600 -0.014 0.000 1.021 217 E CA 0.072 56.462 56.400 -0.017 0.000 0.887 217 E CB 0.449 30.134 29.700 -0.025 0.000 0.997 217 E HN 0.185 nan 8.360 nan 0.000 0.429 218 N N 5.147 123.842 118.700 -0.008 0.000 2.817 218 N HA 0.080 4.820 4.740 -0.000 0.000 0.234 218 N C -1.893 173.602 175.510 -0.025 0.000 1.066 218 N CA -1.234 51.809 53.050 -0.012 0.000 0.926 218 N CB 1.142 39.629 38.487 -0.001 0.000 1.176 218 N HN 0.394 nan 8.380 nan 0.000 0.506 219 P HA -0.177 nan 4.420 nan 0.000 0.216 219 P C 0.775 178.041 177.300 -0.057 0.000 1.150 219 P CA 1.313 64.378 63.100 -0.059 0.000 0.837 219 P CB 0.235 31.904 31.700 -0.051 0.000 0.786 220 D N -0.090 120.290 120.400 -0.033 0.000 2.384 220 D HA -0.127 4.513 4.640 -0.000 0.000 0.222 220 D C 1.557 177.848 176.300 -0.014 0.000 0.976 220 D CA 0.654 54.641 54.000 -0.022 0.000 0.915 220 D CB -0.668 40.125 40.800 -0.012 0.000 0.896 220 D HN 0.298 nan 8.370 nan 0.000 0.523 221 L N -0.274 120.940 121.223 -0.016 0.000 2.808 221 L HA 0.141 4.481 4.340 -0.000 0.000 0.246 221 L C 1.738 178.605 176.870 -0.005 0.000 1.153 221 L CA -0.288 54.554 54.840 0.004 0.000 0.956 221 L CB 0.414 42.488 42.059 0.024 0.000 1.270 221 L HN -0.042 nan 8.230 nan 0.000 0.528 222 L N 0.513 121.699 121.223 -0.061 0.000 2.068 222 L HA 0.164 4.504 4.340 -0.000 0.000 0.204 222 L C 1.631 178.479 176.870 -0.037 0.000 1.076 222 L CA 2.262 57.023 54.840 -0.133 0.000 0.753 222 L CB -0.400 41.440 42.059 -0.365 0.000 0.910 222 L HN 0.310 nan 8.230 nan 0.000 0.439 223 G N -2.704 106.089 108.800 -0.011 0.000 2.218 223 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 223 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 223 G C 0.079 175.111 174.900 0.220 0.000 0.994 223 G CA 0.158 45.333 45.100 0.125 0.000 0.637 223 G HN 0.643 nan 8.290 nan 0.000 0.505 224 Y N -0.687 119.629 120.300 0.028 0.000 2.638 224 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 224 Y C -0.228 175.686 175.900 0.024 0.000 1.155 224 Y CA -0.733 57.382 58.100 0.025 0.000 1.046 224 Y CB 0.830 39.306 38.460 0.027 0.000 1.303 224 Y HN 0.728 nan 8.280 nan 0.000 0.460 225 T N -1.950 112.697 114.554 0.155 0.000 2.906 225 T HA 0.733 5.083 4.350 -0.000 0.000 0.295 225 T C 0.372 175.160 174.700 0.147 0.000 1.075 225 T CA -0.314 61.823 62.100 0.062 0.000 1.005 225 T CB 1.377 70.266 68.868 0.035 0.000 1.136 225 T HN 2.179 nan 8.240 nan 0.000 0.498 226 G N 1.025 109.886 108.800 0.101 0.000 2.699 226 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.198 226 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.198 226 G C -0.108 174.856 174.900 0.107 0.000 1.033 226 G CA -0.322 44.841 45.100 0.105 0.000 0.728 226 G HN 0.899 nan 8.290 nan 0.000 0.484 227 I N 2.657 123.322 120.570 0.157 0.000 2.297 227 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 227 I C -1.529 174.642 176.117 0.089 0.000 1.033 227 I CA -1.766 59.617 61.300 0.138 0.000 1.253 227 I CB 2.072 40.203 38.000 0.218 0.000 1.396 227 I HN -0.046 nan 8.210 nan 0.000 0.476 228 P HA -0.022 nan 4.420 nan 0.000 0.245 228 P C 1.489 178.811 177.300 0.038 0.000 1.206 228 P CA 0.499 63.621 63.100 0.036 0.000 0.781 228 P CB 0.192 31.910 31.700 0.028 0.000 0.994 229 T N -4.086 110.501 114.554 0.054 0.000 2.904 229 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 229 T C 0.629 175.367 174.700 0.063 0.000 1.059 229 T CA 0.807 62.941 62.100 0.056 0.000 1.137 229 T CB -0.493 68.413 68.868 0.063 0.000 0.879 229 T HN -0.062 nan 8.240 nan 0.000 0.467 230 D N 1.414 121.860 120.400 0.076 0.000 2.412 230 D HA 0.339 4.979 4.640 -0.000 0.000 0.224 230 D C 0.262 176.572 176.300 0.015 0.000 1.093 230 D CA -0.241 53.806 54.000 0.078 0.000 0.850 230 D CB 1.805 42.690 40.800 0.142 0.000 1.046 230 D HN 0.331 nan 8.370 nan 0.000 0.507 231 K N 0.706 121.109 120.400 0.005 0.000 2.404 231 K HA 0.302 4.622 4.320 -0.000 0.000 0.194 231 K C 0.838 177.409 176.600 -0.048 0.000 1.023 231 K CA -0.208 56.062 56.287 -0.028 0.000 1.094 231 K CB 0.758 33.249 32.500 -0.014 0.000 0.841 231 K HN 0.626 nan 8.250 nan 0.000 0.523 232 G N 1.684 110.462 108.800 -0.036 0.000 2.340 232 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.527 232 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.527 232 G C -3.234 171.669 174.900 0.005 0.000 1.381 232 G CA -1.257 43.821 45.100 -0.035 0.000 1.001 232 G HN -0.165 nan 8.290 nan 0.000 0.626 233 P HA 0.388 nan 4.420 nan 0.000 0.282 233 P C 0.284 177.623 177.300 0.065 0.000 1.249 233 P CA -0.447 62.679 63.100 0.043 0.000 0.806 233 P CB 1.689 33.425 31.700 0.060 0.000 0.984 234 R N 0.933 121.487 120.500 0.089 0.000 2.210 234 R HA 0.132 4.472 4.340 -0.000 0.000 0.203 234 R C 0.755 177.140 176.300 0.142 0.000 1.010 234 R CA 0.120 56.278 56.100 0.095 0.000 1.008 234 R CB -0.157 30.196 30.300 0.088 0.000 0.923 234 R HN 0.430 nan 8.270 nan 0.000 0.469 235 F N 2.126 122.091 119.950 0.025 0.000 2.443 235 F HA 0.190 4.717 4.527 -0.000 0.000 0.353 235 F C 0.125 175.934 175.800 0.014 0.000 1.101 235 F CA -0.088 57.928 58.000 0.026 0.000 1.226 235 F CB 0.496 39.505 39.000 0.014 0.000 1.140 235 F HN -0.255 nan 8.300 nan 0.000 0.557 236 R N 5.936 126.106 120.500 -0.549 0.000 2.548 236 R HA 0.272 4.612 4.340 -0.000 0.000 0.280 236 R C -1.643 174.330 176.300 -0.545 0.000 1.061 236 R CA -0.893 55.006 56.100 -0.335 0.000 0.915 236 R CB 1.303 31.515 30.300 -0.148 0.000 1.210 236 R HN 0.739 nan 8.270 nan 0.000 0.442 237 K N 5.323 125.539 120.400 -0.305 0.000 2.201 237 K HA 0.312 4.632 4.320 -0.000 0.000 0.278 237 K C -0.433 176.099 176.600 -0.113 0.000 1.027 237 K CA -0.502 55.663 56.287 -0.204 0.000 0.909 237 K CB 0.832 33.337 32.500 0.008 0.000 1.062 237 K HN 0.553 nan 8.250 nan 0.000 0.465 238 L N 3.703 124.861 121.223 -0.108 0.000 2.397 238 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 238 L C 1.090 177.931 176.870 -0.047 0.000 1.148 238 L CA -0.314 54.482 54.840 -0.074 0.000 0.825 238 L CB 0.926 42.940 42.059 -0.075 0.000 1.117 238 L HN 0.819 nan 8.230 nan 0.000 0.456 239 T N -1.310 113.222 114.554 -0.037 0.000 2.788 239 T HA 0.030 4.380 4.350 -0.000 0.000 0.287 239 T C 1.238 175.918 174.700 -0.034 0.000 1.007 239 T CA -0.185 61.899 62.100 -0.026 0.000 1.005 239 T CB 1.496 70.353 68.868 -0.018 0.000 1.012 239 T HN 0.613 nan 8.240 nan 0.000 0.530 240 S N 0.003 115.685 115.700 -0.030 0.000 2.365 240 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 240 S C 2.099 176.674 174.600 -0.041 0.000 1.039 240 S CA 1.948 60.124 58.200 -0.039 0.000 1.033 240 S CB -0.746 62.436 63.200 -0.029 0.000 0.887 240 S HN 0.824 nan 8.310 nan 0.000 0.447 241 Q N 0.951 120.733 119.800 -0.030 0.000 2.084 241 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 241 Q C 1.966 177.948 176.000 -0.030 0.000 0.978 241 Q CA 2.003 57.790 55.803 -0.027 0.000 0.844 241 Q CB -0.399 28.328 28.738 -0.019 0.000 0.898 241 Q HN 0.687 nan 8.270 nan 0.000 0.426 242 E N -0.367 119.815 120.200 -0.032 0.000 2.118 242 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 242 E C 1.932 178.509 176.600 -0.038 0.000 0.992 242 E CA 1.299 57.679 56.400 -0.033 0.000 0.804 242 E CB -0.176 29.502 29.700 -0.036 0.000 0.741 242 E HN 0.457 nan 8.360 nan 0.000 0.458 243 I N 1.395 121.934 120.570 -0.052 0.000 2.233 243 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 243 I C 1.989 178.069 176.117 -0.062 0.000 1.093 243 I CA 0.648 61.906 61.300 -0.069 0.000 1.380 243 I CB -0.269 37.666 38.000 -0.109 0.000 1.067 243 I HN 0.067 nan 8.210 nan 0.000 0.413 244 N N 0.975 119.641 118.700 -0.058 0.000 2.166 244 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 244 N C 1.398 176.899 175.510 -0.015 0.000 1.019 244 N CA 1.390 54.416 53.050 -0.040 0.000 0.856 244 N CB -0.485 37.981 38.487 -0.035 0.000 0.993 244 N HN 0.323 nan 8.380 nan 0.000 0.426 245 D N 0.651 121.043 120.400 -0.014 0.000 2.149 245 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 245 D C 1.845 178.148 176.300 0.006 0.000 0.990 245 D CA 0.872 54.869 54.000 -0.005 0.000 0.839 245 D CB -0.082 40.712 40.800 -0.011 0.000 0.948 245 D HN 0.320 nan 8.370 nan 0.000 0.460 246 R N -0.223 120.283 120.500 0.009 0.000 2.200 246 R HA 0.163 4.503 4.340 -0.000 0.000 0.208 246 R C 2.305 178.649 176.300 0.073 0.000 1.033 246 R CA 0.043 56.165 56.100 0.037 0.000 1.000 246 R CB 0.068 30.389 30.300 0.035 0.000 0.906 246 R HN 0.192 nan 8.270 nan 0.000 0.462 247 L N 0.586 121.840 121.223 0.051 0.000 2.217 247 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 247 L C 1.606 178.528 176.870 0.087 0.000 1.107 247 L CA 1.201 56.091 54.840 0.083 0.000 0.783 247 L CB -0.087 41.999 42.059 0.046 0.000 0.919 247 L HN 0.209 nan 8.230 nan 0.000 0.442 248 E N 0.162 120.395 120.200 0.056 0.000 2.274 248 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 248 E C 1.151 177.781 176.600 0.050 0.000 0.996 248 E CA 0.639 57.067 56.400 0.046 0.000 0.840 248 E CB 0.065 29.781 29.700 0.026 0.000 0.772 248 E HN 0.370 nan 8.360 nan 0.000 0.491 249 A N 1.722 124.577 122.820 0.058 0.000 3.282 249 A HA 0.169 4.489 4.320 -0.000 0.000 0.287 249 A C 0.156 177.806 177.584 0.110 0.000 1.366 249 A CA -0.289 51.774 52.037 0.042 0.000 1.069 249 A CB -0.074 18.923 19.000 -0.004 0.000 1.109 249 A HN 0.078 nan 8.150 nan 0.000 0.638 250 L N 0.000 121.311 121.223 0.147 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 250 L CA 0.000 54.974 54.840 0.224 0.000 0.813 250 L CB 0.000 42.144 42.059 0.142 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502