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 2zz8_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLPSLKSSFV LSEDTIPGTN ETVKTLLPYG SVINYYGYVK PGQAPDGLVD DATA SEQUENCE GNKKAYYLYV WIPAVIAEMG VRMISPTGEI GEPGDGDLVS DAFKAATPEE DATA SEQUENCE KSMPHWFDTW IRVERMSAIM PDQIAKAAKA KPVQXXXXXX XGDDTYKEER DATA SEQUENCE HNKYNSLTRI KIPNPPKSFD DLKNIDTKKL LVRGLYRISF TTYKPGEVKG DATA SEQUENCE SFVASVGLLF PPGIPGVSPL IHSNPEELQK QAIAAEE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.939 174.900 0.065 0.000 0.946 6 G CA 0.000 45.135 45.100 0.059 0.000 0.502 7 L N 1.913 123.180 121.223 0.072 0.000 2.421 7 L HA 0.586 4.926 4.340 -0.000 0.000 0.263 7 L C -1.568 175.328 176.870 0.043 0.000 1.122 7 L CA -1.577 53.297 54.840 0.057 0.000 0.804 7 L CB 0.145 42.231 42.059 0.045 0.000 1.150 7 L HN 0.363 nan 8.230 nan 0.000 0.457 8 P HA 0.128 nan 4.420 nan 0.000 0.272 8 P C -0.611 176.711 177.300 0.037 0.000 1.223 8 P CA -0.435 62.685 63.100 0.034 0.000 0.784 8 P CB 0.408 32.129 31.700 0.034 0.000 0.923 9 S N 1.147 116.867 115.700 0.034 0.000 2.546 9 S HA 0.021 4.490 4.470 -0.000 0.000 0.290 9 S C -0.044 174.588 174.600 0.054 0.000 1.290 9 S CA -0.475 57.748 58.200 0.038 0.000 1.069 9 S CB -0.496 62.716 63.200 0.021 0.000 0.846 9 S HN 0.369 nan 8.310 nan 0.000 0.495 10 L N 6.849 128.125 121.223 0.088 0.000 2.283 10 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 10 L C -0.371 176.602 176.870 0.172 0.000 1.073 10 L CA 0.146 55.081 54.840 0.158 0.000 0.822 10 L CB 0.444 42.621 42.059 0.198 0.000 1.186 10 L HN 0.526 nan 8.230 nan 0.000 0.436 11 K N 3.150 123.596 120.400 0.076 0.000 2.159 11 K HA 0.422 4.742 4.320 -0.000 0.000 0.266 11 K C 0.155 176.550 176.600 -0.341 0.000 0.975 11 K CA -0.323 55.892 56.287 -0.120 0.000 0.865 11 K CB 1.551 34.010 32.500 -0.068 0.000 1.087 11 K HN 0.717 nan 8.250 nan 0.000 0.446 12 S N 0.211 115.455 115.700 -0.760 0.000 2.641 12 S HA 0.039 4.508 4.470 -0.000 0.000 0.261 12 S C 1.220 175.685 174.600 -0.226 0.000 1.257 12 S CA 0.112 57.879 58.200 -0.722 0.000 0.983 12 S CB 0.747 63.542 63.200 -0.675 0.000 0.990 12 S HN 0.559 nan 8.310 nan 0.000 0.572 13 S N -0.707 114.910 115.700 -0.140 0.000 2.562 13 S HA 0.188 4.657 4.470 -0.000 0.000 0.221 13 S C -0.038 174.396 174.600 -0.277 0.000 0.975 13 S CA -0.422 57.657 58.200 -0.202 0.000 0.918 13 S CB -0.827 62.209 63.200 -0.273 0.000 0.772 13 S HN 0.549 nan 8.310 nan 0.000 0.531 14 F N 2.180 122.074 119.950 -0.093 0.000 2.438 14 F HA 0.380 4.906 4.527 -0.001 0.000 0.356 14 F C 0.244 176.008 175.800 -0.060 0.000 1.099 14 F CA -0.858 57.117 58.000 -0.041 0.000 1.185 14 F CB 1.017 40.022 39.000 0.008 0.000 1.115 14 F HN -0.148 nan 8.300 nan 0.000 0.526 15 V N 6.427 126.409 119.914 0.113 0.000 2.370 15 V HA -0.063 4.057 4.120 -0.000 0.000 0.257 15 V C 0.993 177.136 176.094 0.082 0.000 1.064 15 V CA -0.128 62.206 62.300 0.058 0.000 0.975 15 V CB 0.516 32.358 31.823 0.031 0.000 1.067 15 V HN 0.739 nan 8.190 nan 0.000 0.485 16 L N 4.816 126.062 121.223 0.039 0.000 2.093 16 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 16 L C 1.038 177.928 176.870 0.033 0.000 1.085 16 L CA 1.673 56.530 54.840 0.028 0.000 0.755 16 L CB 0.169 42.212 42.059 -0.026 0.000 0.904 16 L HN 0.672 nan 8.230 nan 0.000 0.435 17 S N -1.534 114.178 115.700 0.021 0.000 2.547 17 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 17 S C -1.228 173.380 174.600 0.013 0.000 1.150 17 S CA -0.824 57.388 58.200 0.020 0.000 0.850 17 S CB 1.019 64.227 63.200 0.013 0.000 1.118 17 S HN 0.249 nan 8.310 nan 0.000 0.461 18 E N 1.453 121.661 120.200 0.014 0.000 2.187 18 E HA 0.463 4.812 4.350 -0.000 0.000 0.268 18 E C -1.701 174.903 176.600 0.007 0.000 0.896 18 E CA -0.557 55.847 56.400 0.008 0.000 0.766 18 E CB 1.474 31.179 29.700 0.009 0.000 1.142 18 E HN 0.565 nan 8.360 nan 0.000 0.408 19 D N 1.275 121.677 120.400 0.003 0.000 2.787 19 D HA 0.151 4.790 4.640 -0.000 0.000 0.246 19 D C -0.820 175.481 176.300 0.001 0.000 1.150 19 D CA -0.519 53.483 54.000 0.003 0.000 0.864 19 D CB 1.641 42.442 40.800 0.002 0.000 1.481 19 D HN 0.260 nan 8.370 nan 0.000 0.509 20 T N -0.487 114.067 114.554 0.001 0.000 2.901 20 T HA 0.351 4.701 4.350 -0.000 0.000 0.301 20 T C 0.673 175.373 174.700 -0.000 0.000 1.012 20 T CA -0.654 61.446 62.100 0.000 0.000 1.135 20 T CB 0.310 69.178 68.868 0.001 0.000 0.936 20 T HN 0.286 nan 8.240 nan 0.000 0.539 21 I N 4.638 125.207 120.570 -0.001 0.000 2.581 21 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 21 I C -1.858 174.258 176.117 -0.002 0.000 1.129 21 I CA -1.957 59.342 61.300 -0.002 0.000 1.397 21 I CB -0.045 37.953 38.000 -0.003 0.000 1.399 21 I HN 0.429 nan 8.210 nan 0.000 0.537 22 P HA -0.052 nan 4.420 nan 0.000 0.263 22 P C 0.957 178.256 177.300 -0.002 0.000 1.175 22 P CA 0.940 64.039 63.100 -0.001 0.000 0.761 22 P CB 0.556 32.256 31.700 -0.001 0.000 0.794 23 G N 1.617 110.417 108.800 -0.001 0.000 2.363 23 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.238 23 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.238 23 G C 0.647 175.546 174.900 -0.002 0.000 1.062 23 G CA 0.628 45.727 45.100 -0.002 0.000 0.629 23 G HN 0.604 nan 8.290 nan 0.000 0.514 24 T N -0.627 113.926 114.554 -0.002 0.000 2.994 24 T HA 0.485 4.835 4.350 -0.000 0.000 0.322 24 T C 1.182 175.881 174.700 -0.002 0.000 1.199 24 T CA 0.651 62.749 62.100 -0.002 0.000 0.945 24 T CB 0.715 69.581 68.868 -0.003 0.000 1.754 24 T HN 0.269 nan 8.240 nan 0.000 0.571 25 N N -0.769 117.930 118.700 -0.002 0.000 2.193 25 N HA 0.100 4.839 4.740 -0.000 0.000 0.210 25 N C -0.467 175.042 175.510 -0.002 0.000 1.215 25 N CA -0.058 52.991 53.050 -0.002 0.000 0.901 25 N CB 0.621 39.107 38.487 -0.002 0.000 1.060 25 N HN 0.462 nan 8.380 nan 0.000 0.508 26 E N 0.263 120.462 120.200 -0.002 0.000 2.354 26 E HA 0.129 4.478 4.350 -0.000 0.000 0.269 26 E C -0.403 176.196 176.600 -0.002 0.000 1.036 26 E CA -0.013 56.386 56.400 -0.003 0.000 0.876 26 E CB 1.377 31.075 29.700 -0.003 0.000 1.009 26 E HN 0.000 nan 8.360 nan 0.000 0.416 27 T N 0.883 115.436 114.554 -0.002 0.000 2.945 27 T HA 0.413 4.763 4.350 -0.000 0.000 0.286 27 T C -1.146 173.552 174.700 -0.002 0.000 1.025 27 T CA -0.769 61.331 62.100 -0.001 0.000 1.039 27 T CB 1.438 70.306 68.868 -0.000 0.000 1.068 27 T HN 0.217 nan 8.240 nan 0.000 0.497 28 V N 4.569 124.482 119.914 -0.002 0.000 2.487 28 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 28 V C -0.762 175.330 176.094 -0.003 0.000 1.028 28 V CA -0.807 61.491 62.300 -0.003 0.000 0.860 28 V CB 1.388 33.209 31.823 -0.004 0.000 0.991 28 V HN 0.972 nan 8.190 nan 0.000 0.427 29 K N 4.334 124.731 120.400 -0.005 0.000 2.297 29 K HA 0.430 4.749 4.320 -0.000 0.000 0.286 29 K C -0.204 176.391 176.600 -0.008 0.000 1.053 29 K CA -0.194 56.090 56.287 -0.005 0.000 0.940 29 K CB 1.078 33.574 32.500 -0.008 0.000 1.019 29 K HN 0.717 nan 8.250 nan 0.000 0.475 30 T N 4.180 118.730 114.554 -0.006 0.000 2.743 30 T HA 0.244 4.593 4.350 -0.000 0.000 0.293 30 T C 0.262 174.950 174.700 -0.020 0.000 0.945 30 T CA -0.569 61.523 62.100 -0.013 0.000 1.030 30 T CB 0.226 69.087 68.868 -0.012 0.000 0.912 30 T HN 0.265 nan 8.240 nan 0.000 0.483 31 L N 3.358 124.561 121.223 -0.034 0.000 2.375 31 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 31 L C 0.189 177.008 176.870 -0.086 0.000 1.107 31 L CA -1.089 53.719 54.840 -0.053 0.000 0.806 31 L CB 0.736 42.755 42.059 -0.066 0.000 1.146 31 L HN 0.432 nan 8.230 nan 0.000 0.447 32 L N 6.059 127.212 121.223 -0.117 0.000 2.360 32 L HA 0.380 4.719 4.340 -0.000 0.000 0.276 32 L C -2.187 174.526 176.870 -0.262 0.000 1.121 32 L CA -1.293 53.424 54.840 -0.205 0.000 0.845 32 L CB 0.326 42.190 42.059 -0.325 0.000 1.143 32 L HN 0.270 nan 8.230 nan 0.000 0.452 33 P HA 0.046 nan 4.420 nan 0.000 0.272 33 P C -1.182 175.976 177.300 -0.236 0.000 1.223 33 P CA -0.037 62.949 63.100 -0.189 0.000 0.784 33 P CB 0.174 31.830 31.700 -0.072 0.000 0.923 34 Y N 0.039 120.319 120.300 -0.035 0.000 2.712 34 Y HA 0.130 4.680 4.550 -0.001 0.000 0.333 34 Y C 2.176 178.074 175.900 -0.004 0.000 1.225 34 Y CA 1.090 59.177 58.100 -0.022 0.000 1.499 34 Y CB -0.370 38.085 38.460 -0.009 0.000 1.288 34 Y HN 0.496 nan 8.280 nan 0.000 0.575 35 G N 0.851 109.760 108.800 0.181 0.000 2.464 35 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 35 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 35 G C -0.040 174.959 174.900 0.166 0.000 1.138 35 G CA 0.139 45.323 45.100 0.140 0.000 0.793 35 G HN 0.466 nan 8.290 nan 0.000 0.539 36 S N 0.037 115.872 115.700 0.225 0.000 2.667 36 S HA 0.581 5.051 4.470 -0.000 0.000 0.304 36 S C -0.852 173.821 174.600 0.123 0.000 1.135 36 S CA -0.459 57.850 58.200 0.183 0.000 1.125 36 S CB 2.109 65.476 63.200 0.278 0.000 0.996 36 S HN 0.023 nan 8.310 nan 0.000 0.474 37 V N 4.850 124.819 119.914 0.092 0.000 2.540 37 V HA 0.567 4.686 4.120 -0.000 0.000 0.302 37 V C -0.641 175.482 176.094 0.049 0.000 1.035 37 V CA -0.692 61.640 62.300 0.054 0.000 0.873 37 V CB 1.711 33.575 31.823 0.069 0.000 0.992 37 V HN 0.706 nan 8.190 nan 0.000 0.428 38 I N 4.170 124.760 120.570 0.033 0.000 2.465 38 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 38 I C -0.590 175.547 176.117 0.033 0.000 1.014 38 I CA -0.592 60.739 61.300 0.052 0.000 1.093 38 I CB 2.304 40.351 38.000 0.079 0.000 1.267 38 I HN 0.587 nan 8.210 nan 0.000 0.431 39 N N 5.932 124.649 118.700 0.029 0.000 2.444 39 N HA 0.207 4.947 4.740 -0.000 0.000 0.262 39 N C -1.099 174.381 175.510 -0.051 0.000 0.974 39 N CA -0.368 52.647 53.050 -0.058 0.000 0.933 39 N CB 1.999 40.429 38.487 -0.094 0.000 1.137 39 N HN 0.486 nan 8.380 nan 0.000 0.498 40 Y N 2.856 123.034 120.300 -0.203 0.000 2.385 40 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 40 Y C -0.962 174.724 175.900 -0.356 0.000 0.965 40 Y CA -0.757 57.247 58.100 -0.160 0.000 1.180 40 Y CB 0.250 38.683 38.460 -0.044 0.000 1.139 40 Y HN 0.394 nan 8.280 nan 0.000 0.502 41 Y N 4.771 124.687 120.300 -0.641 0.000 2.383 41 Y HA 0.554 5.103 4.550 -0.000 0.000 0.344 41 Y C 0.740 176.082 175.900 -0.931 0.000 0.986 41 Y CA 0.008 57.612 58.100 -0.827 0.000 1.175 41 Y CB 1.233 38.967 38.460 -1.210 0.000 1.152 41 Y HN 0.752 nan 8.280 nan 0.000 0.511 42 G N 1.759 110.055 108.800 -0.840 0.000 3.015 42 G HA2 0.525 4.484 3.960 -0.000 0.000 0.281 42 G HA3 0.525 4.484 3.960 -0.000 0.000 0.281 42 G C -2.462 172.339 174.900 -0.165 0.000 1.386 42 G CA -0.812 43.930 45.100 -0.597 0.000 0.959 42 G HN 0.387 nan 8.290 nan 0.000 0.522 43 Y N 0.014 120.382 120.300 0.115 0.000 2.323 43 Y HA 0.462 5.012 4.550 -0.000 0.000 0.322 43 Y C -0.982 175.098 175.900 0.301 0.000 1.133 43 Y CA -0.788 57.458 58.100 0.244 0.000 1.093 43 Y CB 1.809 40.343 38.460 0.125 0.000 1.203 43 Y HN 0.411 nan 8.280 nan 0.000 0.427 44 V N 7.164 127.007 119.914 -0.117 0.000 2.385 44 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 44 V C 0.005 175.805 176.094 -0.491 0.000 1.043 44 V CA -0.658 61.493 62.300 -0.249 0.000 0.906 44 V CB 0.707 32.285 31.823 -0.410 0.000 0.995 44 V HN 0.653 nan 8.190 nan 0.000 0.467 45 K N 5.546 125.823 120.400 -0.204 0.000 2.202 45 K HA 0.331 4.650 4.320 -0.000 0.000 0.264 45 K C -2.418 174.116 176.600 -0.109 0.000 1.010 45 K CA -1.498 54.743 56.287 -0.077 0.000 0.940 45 K CB 0.435 33.003 32.500 0.113 0.000 0.983 45 K HN 0.374 nan 8.250 nan 0.000 0.475 46 P HA -0.045 nan 4.420 nan 0.000 0.265 46 P C 0.497 177.793 177.300 -0.007 0.000 1.193 46 P CA 0.717 63.793 63.100 -0.039 0.000 0.765 46 P CB 0.497 32.201 31.700 0.008 0.000 0.823 47 G N 1.671 110.466 108.800 -0.010 0.000 2.179 47 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.260 47 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.260 47 G C 0.298 175.209 174.900 0.018 0.000 0.977 47 G CA -0.052 45.052 45.100 0.007 0.000 0.641 47 G HN 0.665 nan 8.290 nan 0.000 0.533 48 Q N 1.055 120.869 119.800 0.023 0.000 2.286 48 Q HA 0.585 4.924 4.340 -0.000 0.000 0.265 48 Q C 0.888 176.951 176.000 0.105 0.000 1.080 48 Q CA 0.209 56.052 55.803 0.068 0.000 0.906 48 Q CB 0.313 29.091 28.738 0.067 0.000 1.227 48 Q HN 0.953 nan 8.270 nan 0.000 0.409 49 A N 6.667 129.508 122.820 0.034 0.000 2.531 49 A HA 0.265 4.585 4.320 -0.000 0.000 0.236 49 A C -2.086 175.402 177.584 -0.160 0.000 1.062 49 A CA -1.026 50.981 52.037 -0.049 0.000 0.760 49 A CB -0.221 18.736 19.000 -0.072 0.000 0.995 49 A HN 0.682 nan 8.150 nan 0.000 0.501 50 P HA 0.101 nan 4.420 nan 0.000 0.272 50 P C -0.293 176.561 177.300 -0.743 0.000 1.223 50 P CA -0.210 62.334 63.100 -0.927 0.000 0.784 50 P CB 0.664 31.901 31.700 -0.772 0.000 0.923 51 D N 0.053 119.842 120.400 -1.019 0.000 2.224 51 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 51 D C 1.226 177.027 176.300 -0.832 0.000 0.965 51 D CA 1.305 54.749 54.000 -0.927 0.000 0.852 51 D CB 0.126 40.049 40.800 -1.462 0.000 0.947 51 D HN 0.617 nan 8.370 nan 0.000 0.494 52 G N -0.857 107.459 108.800 -0.807 0.000 2.548 52 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 52 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 52 G C -1.721 172.953 174.900 -0.377 0.000 1.349 52 G CA -0.796 44.070 45.100 -0.389 0.000 0.792 52 G HN 0.015 nan 8.290 nan 0.000 0.481 53 L N -0.160 120.912 121.223 -0.251 0.000 2.331 53 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 53 L C -0.389 176.312 176.870 -0.281 0.000 1.022 53 L CA -1.164 53.513 54.840 -0.272 0.000 0.812 53 L CB 2.048 43.984 42.059 -0.205 0.000 1.257 53 L HN 0.269 nan 8.230 nan 0.000 0.435 54 V N 0.869 120.552 119.914 -0.385 0.000 2.656 54 V HA 0.286 4.405 4.120 -0.000 0.000 0.307 54 V C -0.062 175.750 176.094 -0.470 0.000 1.051 54 V CA -0.210 61.786 62.300 -0.506 0.000 0.893 54 V CB 1.641 32.948 31.823 -0.860 0.000 0.999 54 V HN 0.922 nan 8.190 nan 0.000 0.426 55 D N 3.274 123.475 120.400 -0.333 0.000 3.076 55 D HA -0.177 4.462 4.640 -0.000 0.000 0.218 55 D C 1.276 177.512 176.300 -0.105 0.000 1.156 55 D CA 2.216 56.117 54.000 -0.166 0.000 0.921 55 D CB -1.131 39.548 40.800 -0.201 0.000 1.113 55 D HN 1.594 nan 8.370 nan 0.000 0.418 56 G N 0.400 109.125 108.800 -0.126 0.000 2.184 56 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.264 56 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.264 56 G C 0.554 175.395 174.900 -0.098 0.000 0.975 56 G CA 1.040 46.086 45.100 -0.091 0.000 0.642 56 G HN 1.182 nan 8.290 nan 0.000 0.536 57 N N -1.174 117.447 118.700 -0.132 0.000 2.036 57 N HA 0.129 4.868 4.740 -0.000 0.000 0.224 57 N C -0.180 175.234 175.510 -0.160 0.000 1.381 57 N CA 0.033 53.013 53.050 -0.116 0.000 0.746 57 N CB 0.114 38.565 38.487 -0.060 0.000 1.213 57 N HN 0.407 nan 8.380 nan 0.000 0.524 58 K N 0.887 121.139 120.400 -0.248 0.000 2.324 58 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 58 K C -0.726 175.665 176.600 -0.349 0.000 0.932 58 K CA -0.620 55.483 56.287 -0.306 0.000 0.799 58 K CB 2.385 34.623 32.500 -0.438 0.000 1.154 58 K HN -0.024 nan 8.250 nan 0.000 0.425 59 K N 1.698 121.903 120.400 -0.325 0.000 2.297 59 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 59 K C -0.538 175.736 176.600 -0.543 0.000 1.053 59 K CA -0.426 55.615 56.287 -0.410 0.000 0.940 59 K CB 1.329 33.647 32.500 -0.302 0.000 1.019 59 K HN 0.602 nan 8.250 nan 0.000 0.475 60 A N 3.670 126.062 122.820 -0.715 0.000 2.340 60 A HA 0.622 4.941 4.320 -0.000 0.000 0.331 60 A C -1.386 175.496 177.584 -1.169 0.000 1.140 60 A CA -0.638 50.958 52.037 -0.735 0.000 0.801 60 A CB 0.528 19.234 19.000 -0.490 0.000 1.234 60 A HN 0.645 nan 8.150 nan 0.000 0.469 61 Y N 0.080 119.791 120.300 -0.982 0.000 2.485 61 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 61 Y C -0.891 174.586 175.900 -0.705 0.000 0.998 61 Y CA -0.366 57.133 58.100 -1.001 0.000 1.059 61 Y CB 1.801 39.576 38.460 -1.142 0.000 1.234 61 Y HN 0.589 nan 8.280 nan 0.000 0.461 62 Y N 2.394 122.528 120.300 -0.276 0.000 2.409 62 Y HA 0.581 5.130 4.550 -0.000 0.000 0.339 62 Y C -0.766 175.041 175.900 -0.154 0.000 1.033 62 Y CA -1.819 56.117 58.100 -0.273 0.000 1.094 62 Y CB 1.523 39.737 38.460 -0.411 0.000 1.210 62 Y HN 0.379 nan 8.280 nan 0.000 0.456 63 L N 3.745 124.956 121.223 -0.021 0.000 2.362 63 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 63 L C -1.760 174.960 176.870 -0.251 0.000 0.998 63 L CA -1.166 53.633 54.840 -0.068 0.000 0.820 63 L CB 0.909 42.970 42.059 0.002 0.000 1.270 63 L HN 0.444 nan 8.230 nan 0.000 0.415 64 Y N 3.844 124.202 120.300 0.097 0.000 2.342 64 Y HA 0.669 5.219 4.550 -0.001 0.000 0.334 64 Y C -0.099 175.879 175.900 0.129 0.000 1.067 64 Y CA -0.691 57.479 58.100 0.118 0.000 1.128 64 Y CB 1.792 40.333 38.460 0.135 0.000 1.200 64 Y HN 0.274 nan 8.280 nan 0.000 0.464 65 V N 3.145 123.247 119.914 0.314 0.000 2.531 65 V HA 0.177 4.297 4.120 -0.000 0.000 0.301 65 V C -1.028 175.302 176.094 0.393 0.000 1.034 65 V CA -1.279 61.182 62.300 0.269 0.000 0.865 65 V CB 1.751 33.656 31.823 0.137 0.000 0.995 65 V HN 0.851 nan 8.190 nan 0.000 0.424 66 W N 6.840 128.238 121.300 0.164 0.000 2.314 66 W HA 0.595 5.255 4.660 -0.001 0.000 0.310 66 W C -1.276 175.330 176.519 0.146 0.000 1.075 66 W CA -0.769 56.672 57.345 0.159 0.000 1.253 66 W CB 1.218 30.751 29.460 0.121 0.000 1.238 66 W HN 0.472 nan 8.180 nan 0.000 0.440 67 I N 9.664 130.021 120.570 -0.355 0.000 2.306 67 I HA 0.138 4.307 4.170 -0.000 0.000 0.288 67 I C -1.537 174.207 176.117 -0.622 0.000 1.036 67 I CA -1.972 59.124 61.300 -0.339 0.000 1.221 67 I CB 1.493 39.359 38.000 -0.223 0.000 1.385 67 I HN 0.222 nan 8.210 nan 0.000 0.472 68 P HA 0.101 nan 4.420 nan 0.000 0.241 68 P C 0.006 177.249 177.300 -0.095 0.000 1.191 68 P CA 0.426 63.363 63.100 -0.272 0.000 0.771 68 P CB 0.517 32.257 31.700 0.067 0.000 0.929 69 A N -1.285 121.517 122.820 -0.030 0.000 2.599 69 A HA 0.530 4.849 4.320 -0.000 0.000 0.290 69 A C -0.680 176.938 177.584 0.056 0.000 1.101 69 A CA -0.669 51.407 52.037 0.065 0.000 0.674 69 A CB 0.724 19.831 19.000 0.179 0.000 1.277 69 A HN -0.122 nan 8.150 nan 0.000 0.419 70 V N 0.017 119.968 119.914 0.063 0.000 2.872 70 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 70 V C 0.218 176.289 176.094 -0.039 0.000 1.072 70 V CA 0.377 62.685 62.300 0.014 0.000 1.148 70 V CB -0.267 31.574 31.823 0.030 0.000 0.954 70 V HN 1.216 nan 8.190 nan 0.000 0.490 71 I N 0.992 121.467 120.570 -0.159 0.000 3.074 71 I HA 0.864 5.034 4.170 -0.000 0.000 0.310 71 I C 0.752 176.769 176.117 -0.167 0.000 1.153 71 I CA -0.772 60.321 61.300 -0.345 0.000 0.993 71 I CB 1.980 39.660 38.000 -0.534 0.000 1.237 71 I HN 0.650 nan 8.210 nan 0.000 0.443 72 A N 2.009 124.745 122.820 -0.140 0.000 2.081 72 A HA 0.281 4.600 4.320 -0.000 0.000 0.214 72 A C 0.625 178.251 177.584 0.071 0.000 1.158 72 A CA 0.850 52.886 52.037 -0.002 0.000 0.724 72 A CB -0.081 18.928 19.000 0.016 0.000 0.826 72 A HN 0.876 nan 8.150 nan 0.000 0.463 73 E N -1.594 118.618 120.200 0.019 0.000 2.401 73 E HA 0.437 4.787 4.350 -0.000 0.000 0.283 73 E C -1.665 174.932 176.600 -0.004 0.000 1.053 73 E CA -0.472 55.984 56.400 0.093 0.000 0.842 73 E CB 0.932 30.815 29.700 0.305 0.000 1.222 73 E HN 0.274 nan 8.360 nan 0.000 0.429 74 M N 2.912 122.453 119.600 -0.097 0.000 2.393 74 M HA 0.701 5.181 4.480 -0.000 0.000 0.316 74 M C -1.028 175.098 176.300 -0.290 0.000 1.087 74 M CA -0.423 54.702 55.300 -0.291 0.000 0.937 74 M CB 1.765 34.145 32.600 -0.367 0.000 1.668 74 M HN 0.560 nan 8.290 nan 0.000 0.438 75 G N 2.931 111.334 108.800 -0.661 0.000 2.448 75 G HA2 0.685 4.645 3.960 -0.000 0.000 0.324 75 G HA3 0.685 4.645 3.960 -0.000 0.000 0.324 75 G C -1.775 172.935 174.900 -0.318 0.000 1.203 75 G CA -0.531 44.346 45.100 -0.372 0.000 0.954 75 G HN 0.616 nan 8.290 nan 0.000 0.480 76 V N 1.488 121.313 119.914 -0.150 0.000 2.577 76 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 76 V C -0.065 175.993 176.094 -0.060 0.000 1.042 76 V CA -0.921 61.309 62.300 -0.117 0.000 0.872 76 V CB 1.731 33.495 31.823 -0.099 0.000 0.998 76 V HN 0.868 nan 8.190 nan 0.000 0.423 77 R N 4.092 124.561 120.500 -0.052 0.000 2.621 77 R HA 0.803 5.143 4.340 -0.000 0.000 0.292 77 R C -1.278 175.002 176.300 -0.033 0.000 0.969 77 R CA -0.826 55.261 56.100 -0.022 0.000 0.887 77 R CB 1.942 32.240 30.300 -0.002 0.000 1.180 77 R HN 0.701 nan 8.270 nan 0.000 0.450 78 M N 5.641 125.231 119.600 -0.016 0.000 2.181 78 M HA 0.468 4.947 4.480 -0.000 0.000 0.323 78 M C -1.802 174.495 176.300 -0.006 0.000 1.004 78 M CA -0.318 54.972 55.300 -0.016 0.000 0.941 78 M CB 1.242 33.838 32.600 -0.006 0.000 1.579 78 M HN 0.594 nan 8.290 nan 0.000 0.427 79 I N 3.901 124.463 120.570 -0.014 0.000 2.509 79 I HA 0.740 4.910 4.170 -0.000 0.000 0.293 79 I C -0.751 175.312 176.117 -0.091 0.000 1.020 79 I CA -0.385 60.886 61.300 -0.048 0.000 1.088 79 I CB 2.190 40.176 38.000 -0.022 0.000 1.267 79 I HN 0.900 nan 8.210 nan 0.000 0.430 80 S N 6.528 122.091 115.700 -0.227 0.000 2.543 80 S HA 0.646 5.115 4.470 -0.000 0.000 0.274 80 S C -2.939 171.509 174.600 -0.253 0.000 1.149 80 S CA -0.986 57.029 58.200 -0.308 0.000 0.866 80 S CB 2.029 64.684 63.200 -0.907 0.000 1.111 80 S HN 0.366 nan 8.310 nan 0.000 0.457 81 P HA 0.384 nan 4.420 nan 0.000 0.289 81 P C 0.742 178.092 177.300 0.083 0.000 1.299 81 P CA -0.039 63.078 63.100 0.027 0.000 0.766 81 P CB 0.476 32.220 31.700 0.074 0.000 1.226 82 T N -5.640 109.021 114.554 0.180 0.000 3.000 82 T HA 0.396 4.746 4.350 -0.000 0.000 0.248 82 T C 1.039 175.853 174.700 0.189 0.000 1.034 82 T CA 0.657 62.897 62.100 0.234 0.000 1.060 82 T CB -0.925 68.212 68.868 0.449 0.000 0.983 82 T HN 0.836 nan 8.240 nan 0.000 0.482 83 G N 1.611 110.496 108.800 0.142 0.000 2.697 83 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.240 83 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.240 83 G C -0.702 174.257 174.900 0.099 0.000 1.346 83 G CA -0.359 44.792 45.100 0.084 0.000 0.887 83 G HN 0.699 nan 8.290 nan 0.000 0.569 84 E N -0.350 119.878 120.200 0.046 0.000 2.390 84 E HA 0.431 4.780 4.350 -0.000 0.000 0.261 84 E C 1.472 178.112 176.600 0.067 0.000 1.076 84 E CA 0.368 56.795 56.400 0.045 0.000 0.905 84 E CB 0.852 30.552 29.700 0.000 0.000 0.984 84 E HN 0.713 nan 8.360 nan 0.000 0.427 85 I N -1.619 118.979 120.570 0.047 0.000 4.227 85 I HA 0.363 4.533 4.170 -0.000 0.000 0.334 85 I C 0.856 176.925 176.117 -0.080 0.000 1.341 85 I CA -0.092 61.178 61.300 -0.050 0.000 1.123 85 I CB 0.298 38.135 38.000 -0.272 0.000 1.097 85 I HN 0.675 nan 8.210 nan 0.000 0.399 86 G N 2.498 111.267 108.800 -0.052 0.000 2.645 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.239 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.239 86 G C -0.451 174.400 174.900 -0.082 0.000 1.331 86 G CA 0.168 45.236 45.100 -0.054 0.000 0.890 86 G HN 0.569 nan 8.290 nan 0.000 0.572 87 E N 1.606 121.766 120.200 -0.066 0.000 2.328 87 E HA 0.499 4.849 4.350 -0.000 0.000 0.265 87 E C -1.609 174.934 176.600 -0.095 0.000 1.057 87 E CA -0.867 55.492 56.400 -0.069 0.000 0.916 87 E CB 0.259 29.933 29.700 -0.043 0.000 0.993 87 E HN 0.439 nan 8.360 nan 0.000 0.446 88 P HA 0.141 nan 4.420 nan 0.000 0.266 88 P C -0.147 177.110 177.300 -0.072 0.000 1.195 88 P CA -0.032 62.981 63.100 -0.144 0.000 0.768 88 P CB 0.973 32.581 31.700 -0.154 0.000 0.838 89 G N 1.208 109.982 108.800 -0.043 0.000 2.535 89 G HA2 0.204 4.164 3.960 -0.000 0.000 0.303 89 G HA3 0.204 4.164 3.960 -0.000 0.000 0.303 89 G C 0.494 175.396 174.900 0.003 0.000 1.237 89 G CA -0.469 44.626 45.100 -0.010 0.000 0.986 89 G HN 0.531 nan 8.290 nan 0.000 0.494 90 D N -1.710 118.697 120.400 0.012 0.000 2.350 90 D HA 0.027 4.667 4.640 -0.000 0.000 0.216 90 D C 1.554 177.871 176.300 0.029 0.000 0.968 90 D CA 0.921 54.932 54.000 0.017 0.000 0.894 90 D CB -0.194 40.616 40.800 0.017 0.000 0.909 90 D HN 0.463 nan 8.370 nan 0.000 0.520 91 G N -0.501 108.322 108.800 0.038 0.000 3.774 91 G HA2 0.120 4.080 3.960 -0.000 0.000 0.287 91 G HA3 0.120 4.080 3.960 -0.000 0.000 0.287 91 G C -0.580 174.356 174.900 0.061 0.000 1.030 91 G CA -0.506 44.624 45.100 0.051 0.000 0.824 91 G HN -0.011 nan 8.290 nan 0.000 0.518 92 D N 0.906 121.338 120.400 0.053 0.000 2.233 92 D HA 0.444 5.083 4.640 -0.000 0.000 0.240 92 D C -0.128 176.186 176.300 0.023 0.000 1.074 92 D CA -0.062 53.984 54.000 0.077 0.000 0.838 92 D CB 2.448 43.287 40.800 0.064 0.000 1.124 92 D HN 0.011 nan 8.370 nan 0.000 0.475 93 L N 1.504 122.737 121.223 0.017 0.000 2.322 93 L HA 0.555 4.895 4.340 -0.000 0.000 0.279 93 L C -0.448 176.275 176.870 -0.245 0.000 1.036 93 L CA -0.959 53.834 54.840 -0.078 0.000 0.807 93 L CB 1.816 43.867 42.059 -0.013 0.000 1.226 93 L HN -0.002 nan 8.230 nan 0.000 0.433 94 V N 1.515 121.253 119.914 -0.293 0.000 2.482 94 V HA 0.259 4.379 4.120 -0.000 0.000 0.295 94 V C 0.153 176.061 176.094 -0.309 0.000 1.026 94 V CA -0.678 61.381 62.300 -0.402 0.000 0.856 94 V CB 1.776 33.379 31.823 -0.368 0.000 1.001 94 V HN 0.908 nan 8.190 nan 0.000 0.424 95 S N 2.264 117.738 115.700 -0.377 0.000 2.600 95 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 95 S C 0.762 175.363 174.600 0.002 0.000 1.325 95 S CA -0.219 57.867 58.200 -0.189 0.000 1.002 95 S CB 0.941 64.056 63.200 -0.142 0.000 0.921 95 S HN 0.651 nan 8.310 nan 0.000 0.554 96 D N 1.483 121.917 120.400 0.058 0.000 2.117 96 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 96 D C 2.243 178.596 176.300 0.088 0.000 0.987 96 D CA 1.836 55.881 54.000 0.076 0.000 0.829 96 D CB -0.941 39.915 40.800 0.093 0.000 0.961 96 D HN 0.710 nan 8.370 nan 0.000 0.460 97 A N 0.282 123.182 122.820 0.135 0.000 1.908 97 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 97 A C 2.166 179.804 177.584 0.090 0.000 1.181 97 A CA 1.128 53.260 52.037 0.159 0.000 0.627 97 A CB -1.089 18.081 19.000 0.283 0.000 0.818 97 A HN 0.282 nan 8.150 nan 0.000 0.445 98 F N 0.668 120.610 119.950 -0.014 0.000 2.095 98 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 98 F C 2.252 177.956 175.800 -0.160 0.000 1.104 98 F CA 2.236 60.178 58.000 -0.096 0.000 1.232 98 F CB -0.098 38.844 39.000 -0.096 0.000 0.987 98 F HN 0.112 nan 8.300 nan 0.000 0.475 99 K N 0.028 120.534 120.400 0.177 0.000 2.152 99 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 99 K C 2.087 178.638 176.600 -0.081 0.000 1.048 99 K CA 1.150 57.472 56.287 0.058 0.000 0.933 99 K CB -0.439 32.092 32.500 0.052 0.000 0.721 99 K HN 0.374 nan 8.250 nan 0.000 0.447 100 A N 1.242 124.000 122.820 -0.102 0.000 2.119 100 A HA 0.171 4.490 4.320 -0.000 0.000 0.216 100 A C 1.068 178.504 177.584 -0.246 0.000 1.152 100 A CA 0.497 52.457 52.037 -0.128 0.000 0.708 100 A CB -0.129 18.830 19.000 -0.069 0.000 0.805 100 A HN 0.279 nan 8.150 nan 0.000 0.460 101 A N 0.526 123.077 122.820 -0.449 0.000 2.371 101 A HA 0.500 4.820 4.320 -0.000 0.000 0.257 101 A C 0.897 178.230 177.584 -0.419 0.000 1.089 101 A CA 0.328 51.985 52.037 -0.634 0.000 0.794 101 A CB -0.255 17.964 19.000 -1.301 0.000 1.029 101 A HN 0.693 nan 8.150 nan 0.000 0.488 102 T N -0.159 114.218 114.554 -0.295 0.000 2.828 102 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 102 T C -1.947 172.638 174.700 -0.192 0.000 1.019 102 T CA -1.144 60.842 62.100 -0.191 0.000 1.031 102 T CB 0.580 69.383 68.868 -0.109 0.000 1.001 102 T HN 0.325 nan 8.240 nan 0.000 0.531 103 P HA -0.071 nan 4.420 nan 0.000 0.217 103 P C 1.488 178.747 177.300 -0.068 0.000 1.150 103 P CA 1.099 64.134 63.100 -0.108 0.000 0.832 103 P CB 0.058 31.717 31.700 -0.069 0.000 0.787 104 E N 0.482 120.653 120.200 -0.047 0.000 2.051 104 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 104 E C 1.809 178.418 176.600 0.014 0.000 0.991 104 E CA 1.222 57.614 56.400 -0.013 0.000 0.799 104 E CB -0.402 29.295 29.700 -0.005 0.000 0.748 104 E HN 0.220 nan 8.360 nan 0.000 0.449 105 E N 0.355 120.558 120.200 0.005 0.000 2.118 105 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 105 E C 2.011 178.701 176.600 0.149 0.000 0.992 105 E CA 1.350 57.804 56.400 0.090 0.000 0.804 105 E CB 0.018 29.729 29.700 0.020 0.000 0.741 105 E HN 0.221 nan 8.360 nan 0.000 0.458 106 K N -0.035 120.362 120.400 -0.005 0.000 2.432 106 K HA 0.061 4.380 4.320 -0.000 0.000 0.196 106 K C 1.504 178.143 176.600 0.066 0.000 1.038 106 K CA 0.510 56.799 56.287 0.004 0.000 0.986 106 K CB 0.380 32.742 32.500 -0.229 0.000 0.782 106 K HN -0.095 nan 8.250 nan 0.000 0.485 107 S N 0.454 116.180 115.700 0.044 0.000 2.540 107 S HA 0.126 4.596 4.470 -0.000 0.000 0.218 107 S C 0.095 174.708 174.600 0.021 0.000 0.977 107 S CA -0.316 57.904 58.200 0.033 0.000 0.918 107 S CB 0.119 63.326 63.200 0.011 0.000 0.806 107 S HN 0.155 nan 8.310 nan 0.000 0.496 108 M N 3.994 123.615 119.600 0.035 0.000 2.108 108 M HA 0.390 4.870 4.480 -0.000 0.000 0.354 108 M C -2.861 173.330 176.300 -0.182 0.000 1.229 108 M CA -2.471 52.787 55.300 -0.069 0.000 1.081 108 M CB 0.575 33.149 32.600 -0.043 0.000 1.606 108 M HN -0.195 nan 8.290 nan 0.000 0.467 109 P HA 0.255 nan 4.420 nan 0.000 0.277 109 P C -0.714 176.377 177.300 -0.348 0.000 1.240 109 P CA 0.037 63.036 63.100 -0.168 0.000 0.798 109 P CB 0.805 32.460 31.700 -0.075 0.000 0.979 110 H N -0.352 118.816 119.070 0.163 0.000 3.207 110 H HA 0.160 4.716 4.556 -0.000 0.000 0.237 110 H C -0.069 175.510 175.328 0.419 0.000 0.959 110 H CA 0.403 56.615 56.048 0.274 0.000 1.091 110 H CB 0.595 30.555 29.762 0.330 0.000 1.447 110 H HN 0.586 nan 8.280 nan 0.000 0.477 111 W N 0.441 121.898 121.300 0.261 0.000 3.075 111 W HA 0.396 5.056 4.660 -0.000 0.000 0.334 111 W C -0.735 175.977 176.519 0.321 0.000 1.243 111 W CA -1.212 56.292 57.345 0.264 0.000 1.170 111 W CB 0.118 29.694 29.460 0.193 0.000 1.452 111 W HN -0.086 nan 8.180 nan 0.000 0.572 112 F N -0.827 119.246 119.950 0.205 0.000 2.815 112 F HA 0.365 4.891 4.527 -0.000 0.000 0.328 112 F C -0.146 175.724 175.800 0.118 0.000 0.982 112 F CA -0.089 57.918 58.000 0.011 0.000 1.154 112 F CB 0.317 39.340 39.000 0.039 0.000 0.980 112 F HN 0.185 nan 8.300 nan 0.000 0.603 113 D N 2.048 122.015 120.400 -0.721 0.000 2.349 113 D HA 0.294 4.934 4.640 -0.000 0.000 0.232 113 D C -0.954 175.459 176.300 0.188 0.000 1.071 113 D CA 0.020 53.742 54.000 -0.463 0.000 0.832 113 D CB 1.776 42.149 40.800 -0.712 0.000 1.086 113 D HN 0.084 nan 8.370 nan 0.000 0.504 114 T N 4.469 119.165 114.554 0.237 0.000 2.767 114 T HA 0.160 4.509 4.350 -0.000 0.000 0.284 114 T C -0.492 174.369 174.700 0.268 0.000 0.973 114 T CA -0.719 61.588 62.100 0.345 0.000 0.996 114 T CB 0.699 69.814 68.868 0.411 0.000 0.927 114 T HN 0.315 nan 8.240 nan 0.000 0.456 115 W N 6.090 127.391 121.300 0.002 0.000 2.331 115 W HA 0.551 5.211 4.660 -0.001 0.000 0.306 115 W C -1.545 174.949 176.519 -0.041 0.000 1.162 115 W CA -1.813 55.487 57.345 -0.075 0.000 1.232 115 W CB -0.256 29.054 29.460 -0.250 0.000 1.235 115 W HN 0.525 nan 8.180 nan 0.000 0.479 116 I N 7.053 127.837 120.570 0.357 0.000 2.474 116 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 116 I C 0.126 176.353 176.117 0.184 0.000 1.005 116 I CA -1.080 60.356 61.300 0.227 0.000 1.113 116 I CB 2.140 40.202 38.000 0.103 0.000 1.289 116 I HN 0.230 nan 8.210 nan 0.000 0.436 117 R N 4.134 124.687 120.500 0.089 0.000 2.621 117 R HA 0.743 5.083 4.340 -0.000 0.000 0.292 117 R C -1.641 174.591 176.300 -0.113 0.000 0.969 117 R CA -0.695 55.372 56.100 -0.054 0.000 0.887 117 R CB 2.569 32.843 30.300 -0.044 0.000 1.180 117 R HN 0.359 nan 8.270 nan 0.000 0.450 118 V N 3.045 122.846 119.914 -0.189 0.000 2.444 118 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 118 V C -0.640 175.394 176.094 -0.099 0.000 1.022 118 V CA -0.727 61.512 62.300 -0.103 0.000 0.850 118 V CB 1.689 33.479 31.823 -0.056 0.000 0.992 118 V HN 0.774 nan 8.190 nan 0.000 0.426 119 E N 3.173 123.352 120.200 -0.035 0.000 2.234 119 E HA 0.497 4.846 4.350 -0.000 0.000 0.266 119 E C -0.653 175.932 176.600 -0.025 0.000 0.877 119 E CA -0.905 55.495 56.400 -0.000 0.000 0.758 119 E CB 2.768 32.467 29.700 -0.002 0.000 1.170 119 E HN 0.563 nan 8.360 nan 0.000 0.415 120 R N 3.338 123.781 120.500 -0.096 0.000 2.438 120 R HA 0.226 4.566 4.340 -0.000 0.000 0.287 120 R C -0.240 175.945 176.300 -0.192 0.000 1.077 120 R CA -0.125 55.754 56.100 -0.369 0.000 1.034 120 R CB 0.482 30.492 30.300 -0.484 0.000 0.993 120 R HN 0.417 nan 8.270 nan 0.000 0.459 121 M N 1.355 120.851 119.600 -0.174 0.000 2.649 121 M HA 0.220 4.700 4.480 -0.000 0.000 0.294 121 M C 0.365 176.636 176.300 -0.049 0.000 1.206 121 M CA -0.555 54.710 55.300 -0.058 0.000 0.928 121 M CB 1.528 34.140 32.600 0.021 0.000 1.571 121 M HN 0.468 nan 8.290 nan 0.000 0.501 122 S N 0.890 116.582 115.700 -0.013 0.000 3.149 122 S HA 0.495 4.965 4.470 -0.000 0.000 0.228 122 S C -0.206 174.409 174.600 0.024 0.000 1.393 122 S CA -0.446 57.752 58.200 -0.003 0.000 1.224 122 S CB -0.769 62.428 63.200 -0.005 0.000 1.112 122 S HN 0.595 nan 8.310 nan 0.000 0.502 123 A N 0.787 123.646 122.820 0.065 0.000 2.331 123 A HA 0.705 5.025 4.320 -0.000 0.000 0.320 123 A C 0.588 178.296 177.584 0.207 0.000 1.138 123 A CA -0.614 51.495 52.037 0.119 0.000 0.790 123 A CB 0.659 19.740 19.000 0.135 0.000 1.206 123 A HN 0.548 nan 8.150 nan 0.000 0.470 124 I N 1.222 121.897 120.570 0.174 0.000 3.339 124 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 124 I C 0.266 176.580 176.117 0.328 0.000 1.201 124 I CA 0.616 62.038 61.300 0.203 0.000 1.434 124 I CB 0.025 38.090 38.000 0.109 0.000 1.152 124 I HN 0.458 nan 8.210 nan 0.000 0.443 125 M N 0.025 119.754 119.600 0.216 0.000 2.644 125 M HA 0.356 4.836 4.480 -0.000 0.000 0.304 125 M C -2.033 174.153 176.300 -0.190 0.000 1.215 125 M CA -2.026 53.352 55.300 0.130 0.000 0.871 125 M CB 1.291 33.927 32.600 0.059 0.000 1.740 125 M HN -0.371 nan 8.290 nan 0.000 0.464 126 P HA -0.188 nan 4.420 nan 0.000 0.216 126 P C 0.588 177.662 177.300 -0.377 0.000 1.150 126 P CA 1.582 64.278 63.100 -0.673 0.000 0.843 126 P CB -0.021 31.392 31.700 -0.478 0.000 0.787 127 D N -0.991 119.282 120.400 -0.212 0.000 2.363 127 D HA -0.130 4.510 4.640 -0.000 0.000 0.226 127 D C 1.153 177.378 176.300 -0.125 0.000 1.020 127 D CA 0.673 54.585 54.000 -0.147 0.000 0.892 127 D CB -0.702 40.043 40.800 -0.093 0.000 0.900 127 D HN 0.306 nan 8.370 nan 0.000 0.531 128 Q N -0.256 119.465 119.800 -0.131 0.000 2.282 128 Q HA 0.294 4.633 4.340 -0.000 0.000 0.206 128 Q C 1.992 177.930 176.000 -0.104 0.000 0.878 128 Q CA -0.256 55.495 55.803 -0.087 0.000 0.944 128 Q CB 0.634 29.349 28.738 -0.038 0.000 1.100 128 Q HN 0.283 nan 8.270 nan 0.000 0.509 129 I N 0.818 121.285 120.570 -0.171 0.000 2.142 129 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 129 I C 2.375 178.393 176.117 -0.164 0.000 1.078 129 I CA 1.329 62.527 61.300 -0.170 0.000 1.343 129 I CB -0.300 37.548 38.000 -0.253 0.000 1.046 129 I HN 0.237 nan 8.210 nan 0.000 0.405 130 A N 0.998 123.719 122.820 -0.166 0.000 1.902 130 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 130 A C 2.612 180.123 177.584 -0.122 0.000 1.181 130 A CA 2.589 54.528 52.037 -0.163 0.000 0.623 130 A CB -0.990 17.930 19.000 -0.132 0.000 0.818 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 K N -0.422 119.924 120.400 -0.091 0.000 2.009 131 K HA 0.043 4.362 4.320 -0.000 0.000 0.210 131 K C 2.439 179.008 176.600 -0.052 0.000 1.049 131 K CA 2.253 58.503 56.287 -0.061 0.000 0.929 131 K CB -1.579 30.891 32.500 -0.049 0.000 0.714 131 K HN 1.011 nan 8.250 nan 0.000 0.440 132 A N 0.933 123.722 122.820 -0.052 0.000 1.940 132 A HA 0.231 4.551 4.320 -0.000 0.000 0.219 132 A C 2.746 180.316 177.584 -0.023 0.000 1.176 132 A CA 2.148 54.168 52.037 -0.027 0.000 0.631 132 A CB -0.837 18.157 19.000 -0.009 0.000 0.814 132 A HN 1.062 nan 8.150 nan 0.000 0.446 133 A N -0.670 122.107 122.820 -0.072 0.000 2.125 133 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 133 A C 1.985 179.576 177.584 0.012 0.000 1.156 133 A CA 1.585 53.582 52.037 -0.066 0.000 0.671 133 A CB -0.302 18.454 19.000 -0.405 0.000 0.794 133 A HN 0.550 nan 8.150 nan 0.000 0.459 134 K N -0.719 119.674 120.400 -0.013 0.000 2.379 134 K HA 0.308 4.628 4.320 -0.000 0.000 0.194 134 K C 0.860 177.468 176.600 0.014 0.000 1.031 134 K CA 0.364 56.657 56.287 0.011 0.000 1.037 134 K CB 0.124 32.618 32.500 -0.009 0.000 0.824 134 K HN 0.468 nan 8.250 nan 0.000 0.516 135 A N 1.176 124.000 122.820 0.006 0.000 2.239 135 A HA 0.246 4.566 4.320 -0.000 0.000 0.303 135 A C -0.120 177.466 177.584 0.004 0.000 1.114 135 A CA -0.561 51.477 52.037 0.002 0.000 0.871 135 A CB 0.555 19.552 19.000 -0.005 0.000 1.201 135 A HN -0.053 nan 8.150 nan 0.000 0.506 136 K N 0.886 121.284 120.400 -0.003 0.000 2.319 136 K HA 0.333 4.653 4.320 -0.000 0.000 0.265 136 K C -2.516 174.077 176.600 -0.012 0.000 1.000 136 K CA -0.828 55.454 56.287 -0.008 0.000 0.943 136 K CB -0.148 32.345 32.500 -0.012 0.000 0.950 136 K HN 0.668 nan 8.250 nan 0.000 0.485 137 P HA 0.090 nan 4.420 nan 0.000 0.270 137 P C -0.301 176.991 177.300 -0.014 0.000 1.223 137 P CA -0.488 62.602 63.100 -0.018 0.000 0.785 137 P CB 0.279 31.975 31.700 -0.007 0.000 0.923 138 V N 1.895 121.796 119.914 -0.022 0.000 2.901 138 V HA -0.062 4.058 4.120 -0.000 0.000 0.307 138 V C 0.776 176.866 176.094 -0.007 0.000 1.084 138 V CA 0.827 63.115 62.300 -0.019 0.000 1.184 138 V CB -0.324 31.479 31.823 -0.032 0.000 0.941 138 V HN 0.563 nan 8.190 nan 0.000 0.493 148 D N 0.352 120.793 120.400 0.067 0.000 2.218 148 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 148 D C 1.857 178.210 176.300 0.089 0.000 0.976 148 D CA 1.600 55.636 54.000 0.059 0.000 0.853 148 D CB 0.265 41.081 40.800 0.026 0.000 0.939 148 D HN 0.589 nan 8.370 nan 0.000 0.481 149 D N -1.126 119.345 120.400 0.117 0.000 2.328 149 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 149 D C 1.051 177.475 176.300 0.207 0.000 1.066 149 D CA 0.367 54.506 54.000 0.233 0.000 0.861 149 D CB 0.005 40.934 40.800 0.214 0.000 0.912 149 D HN 0.008 nan 8.370 nan 0.000 0.521 150 T N -1.263 113.373 114.554 0.136 0.000 3.071 150 T HA 0.090 4.440 4.350 -0.000 0.000 0.239 150 T C -0.506 174.301 174.700 0.177 0.000 0.997 150 T CA 0.195 62.360 62.100 0.108 0.000 1.134 150 T CB 0.388 69.308 68.868 0.087 0.000 0.928 150 T HN 0.234 nan 8.240 nan 0.000 0.453 151 Y N 1.303 121.627 120.300 0.040 0.000 2.401 151 Y HA 0.587 5.136 4.550 -0.000 0.000 0.330 151 Y C -1.535 174.389 175.900 0.040 0.000 1.071 151 Y CA -1.333 56.788 58.100 0.034 0.000 1.049 151 Y CB 1.369 39.840 38.460 0.018 0.000 1.239 151 Y HN -0.171 nan 8.280 nan 0.000 0.437 152 K N 4.235 124.334 120.400 -0.501 0.000 2.501 152 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 152 K C -1.984 174.327 176.600 -0.482 0.000 0.934 152 K CA -0.490 55.599 56.287 -0.330 0.000 0.797 152 K CB 1.919 34.337 32.500 -0.138 0.000 1.270 152 K HN 0.753 nan 8.250 nan 0.000 0.431 153 E N 2.476 122.519 120.200 -0.262 0.000 2.292 153 E HA 0.356 4.706 4.350 -0.000 0.000 0.272 153 E C -1.203 175.342 176.600 -0.092 0.000 0.881 153 E CA -0.584 55.728 56.400 -0.147 0.000 0.754 153 E CB 1.299 30.994 29.700 -0.008 0.000 1.201 153 E HN 0.480 nan 8.360 nan 0.000 0.425 154 E N 3.629 123.770 120.200 -0.098 0.000 2.255 154 E HA 0.235 4.584 4.350 -0.000 0.000 0.256 154 E C -0.050 176.387 176.600 -0.271 0.000 0.887 154 E CA -0.386 55.933 56.400 -0.136 0.000 0.782 154 E CB 1.569 31.230 29.700 -0.065 0.000 1.214 154 E HN 0.556 nan 8.360 nan 0.000 0.417 155 R N 0.838 121.026 120.500 -0.520 0.000 2.236 155 R HA 0.047 4.386 4.340 -0.000 0.000 0.208 155 R C 0.226 176.099 176.300 -0.713 0.000 1.036 155 R CA 0.713 56.194 56.100 -1.032 0.000 1.001 155 R CB 0.298 29.812 30.300 -1.310 0.000 0.896 155 R HN 0.371 nan 8.270 nan 0.000 0.464 156 H N 0.091 119.071 119.070 -0.149 0.000 2.744 156 H HA 0.313 4.869 4.556 -0.001 0.000 0.339 156 H C -1.017 174.261 175.328 -0.084 0.000 1.004 156 H CA -0.801 55.191 56.048 -0.094 0.000 1.257 156 H CB 1.611 31.274 29.762 -0.165 0.000 1.552 156 H HN -0.018 nan 8.280 nan 0.000 0.522 157 N N 2.880 121.603 118.700 0.037 0.000 2.577 157 N HA 0.201 4.941 4.740 -0.000 0.000 0.275 157 N C -0.999 174.467 175.510 -0.074 0.000 1.091 157 N CA -0.671 52.377 53.050 -0.004 0.000 0.843 157 N CB 1.914 40.422 38.487 0.035 0.000 1.295 157 N HN 0.521 nan 8.380 nan 0.000 0.530 158 K N 0.179 120.471 120.400 -0.180 0.000 2.480 158 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 158 K C -1.021 175.434 176.600 -0.242 0.000 0.990 158 K CA -0.874 55.221 56.287 -0.321 0.000 0.857 158 K CB 1.601 33.702 32.500 -0.664 0.000 1.384 158 K HN 0.231 nan 8.250 nan 0.000 0.446 159 Y N -0.067 120.303 120.300 0.116 0.000 3.389 159 Y HA -0.264 4.286 4.550 -0.000 0.000 0.213 159 Y C -0.449 175.482 175.900 0.050 0.000 1.272 159 Y CA 0.558 58.706 58.100 0.081 0.000 1.444 159 Y CB -3.183 35.319 38.460 0.070 0.000 1.445 159 Y HN 0.977 nan 8.280 nan 0.000 0.583 160 N N -2.857 115.924 118.700 0.136 0.000 2.850 160 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 160 N C 0.383 175.936 175.510 0.072 0.000 1.060 160 N CA 1.091 54.193 53.050 0.086 0.000 0.825 160 N CB -1.323 37.216 38.487 0.086 0.000 1.132 160 N HN 0.859 nan 8.380 nan 0.000 0.564 161 S N -0.523 115.215 115.700 0.065 0.000 2.614 161 S HA 0.600 5.070 4.470 -0.000 0.000 0.265 161 S C 0.288 174.910 174.600 0.036 0.000 1.303 161 S CA -0.549 57.682 58.200 0.051 0.000 1.000 161 S CB 1.431 64.655 63.200 0.040 0.000 0.935 161 S HN 0.179 nan 8.310 nan 0.000 0.551 162 L N 0.993 122.238 121.223 0.037 0.000 2.322 162 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 162 L C 0.389 177.269 176.870 0.017 0.000 1.012 162 L CA -0.195 54.665 54.840 0.033 0.000 0.815 162 L CB 2.000 44.098 42.059 0.066 0.000 1.295 162 L HN 0.818 nan 8.230 nan 0.000 0.438 163 T N 2.235 116.790 114.554 0.001 0.000 2.767 163 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 163 T C -0.186 174.503 174.700 -0.019 0.000 0.973 163 T CA -0.550 61.541 62.100 -0.014 0.000 0.996 163 T CB 0.574 69.428 68.868 -0.024 0.000 0.927 163 T HN 0.348 nan 8.240 nan 0.000 0.456 164 R N 2.398 122.892 120.500 -0.009 0.000 2.562 164 R HA 0.539 4.878 4.340 -0.000 0.000 0.298 164 R C -0.695 175.591 176.300 -0.022 0.000 0.961 164 R CA -0.985 55.117 56.100 0.003 0.000 0.881 164 R CB 1.611 31.944 30.300 0.053 0.000 1.159 164 R HN 0.429 nan 8.270 nan 0.000 0.450 165 I N 3.515 124.059 120.570 -0.042 0.000 2.312 165 I HA 0.296 4.465 4.170 -0.000 0.000 0.290 165 I C 0.087 176.197 176.117 -0.013 0.000 1.008 165 I CA -0.307 60.965 61.300 -0.047 0.000 1.226 165 I CB 1.078 39.011 38.000 -0.113 0.000 1.371 165 I HN 0.475 nan 8.210 nan 0.000 0.468 166 K N 5.964 126.368 120.400 0.006 0.000 2.350 166 K HA 0.641 4.961 4.320 -0.000 0.000 0.241 166 K C -0.198 176.424 176.600 0.036 0.000 0.994 166 K CA -0.890 55.415 56.287 0.030 0.000 0.839 166 K CB 2.858 35.361 32.500 0.006 0.000 1.244 166 K HN 0.517 nan 8.250 nan 0.000 0.443 167 I N -1.696 118.911 120.570 0.062 0.000 2.823 167 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 167 I C -1.801 174.342 176.117 0.044 0.000 1.091 167 I CA -1.682 59.653 61.300 0.058 0.000 1.365 167 I CB 0.421 38.469 38.000 0.081 0.000 1.427 167 I HN 0.355 nan 8.210 nan 0.000 0.583 168 P HA -0.127 nan 4.420 nan 0.000 0.214 168 P C -0.244 177.068 177.300 0.021 0.000 1.163 168 P CA 1.663 64.779 63.100 0.027 0.000 0.889 168 P CB -0.032 31.684 31.700 0.027 0.000 0.790 169 N N -1.508 117.208 118.700 0.028 0.000 2.791 169 N HA 0.226 4.965 4.740 -0.000 0.000 0.265 169 N C -2.760 172.771 175.510 0.036 0.000 1.580 169 N CA -1.121 51.942 53.050 0.021 0.000 0.809 169 N CB 0.514 39.012 38.487 0.019 0.000 1.178 169 N HN 0.058 nan 8.380 nan 0.000 0.499 170 P HA 0.139 nan 4.420 nan 0.000 0.268 170 P C -2.338 175.010 177.300 0.080 0.000 1.205 170 P CA -0.765 62.383 63.100 0.080 0.000 0.771 170 P CB 0.039 31.704 31.700 -0.059 0.000 0.858 171 P HA 0.131 nan 4.420 nan 0.000 0.274 171 P C 0.782 178.185 177.300 0.172 0.000 1.237 171 P CA -0.253 62.936 63.100 0.148 0.000 0.793 171 P CB 0.731 32.521 31.700 0.149 0.000 0.977 172 K N 1.429 121.891 120.400 0.103 0.000 1.978 172 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 172 K C 1.474 178.198 176.600 0.207 0.000 1.049 172 K CA 1.988 58.330 56.287 0.093 0.000 0.939 172 K CB -1.322 31.212 32.500 0.057 0.000 0.721 172 K HN 0.643 nan 8.250 nan 0.000 0.441 173 S N -0.378 115.433 115.700 0.186 0.000 2.505 173 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 173 S C 0.883 175.634 174.600 0.251 0.000 1.274 173 S CA -0.239 58.082 58.200 0.202 0.000 1.053 173 S CB -0.163 63.098 63.200 0.101 0.000 0.919 173 S HN 0.389 nan 8.310 nan 0.000 0.490 174 F N 4.766 124.778 119.950 0.103 0.000 2.091 174 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 174 F C 1.818 177.516 175.800 -0.170 0.000 1.103 174 F CA 2.475 60.341 58.000 -0.223 0.000 1.228 174 F CB -0.685 38.181 39.000 -0.224 0.000 0.984 174 F HN 0.779 nan 8.300 nan 0.000 0.477 175 D N -0.069 120.213 120.400 -0.196 0.000 2.265 175 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 175 D C 1.576 177.724 176.300 -0.253 0.000 0.977 175 D CA 1.418 55.242 54.000 -0.292 0.000 0.871 175 D CB -0.359 40.397 40.800 -0.073 0.000 0.925 175 D HN 0.314 nan 8.370 nan 0.000 0.485 176 D N -0.483 119.826 120.400 -0.151 0.000 2.371 176 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 176 D C 1.697 177.918 176.300 -0.133 0.000 0.986 176 D CA 0.159 54.102 54.000 -0.094 0.000 0.899 176 D CB 0.037 40.831 40.800 -0.009 0.000 0.902 176 D HN 0.379 nan 8.370 nan 0.000 0.530 177 L N 0.255 121.320 121.223 -0.264 0.000 2.551 177 L HA -0.036 4.304 4.340 -0.000 0.000 0.228 177 L C 0.956 177.695 176.870 -0.219 0.000 1.153 177 L CA 0.515 55.201 54.840 -0.256 0.000 0.851 177 L CB -0.133 41.675 42.059 -0.419 0.000 0.959 177 L HN -0.234 nan 8.230 nan 0.000 0.451 178 K N 1.161 121.430 120.400 -0.220 0.000 2.412 178 K HA 0.021 4.341 4.320 -0.000 0.000 0.281 178 K C 0.394 176.940 176.600 -0.091 0.000 1.027 178 K CA 0.163 56.360 56.287 -0.151 0.000 0.989 178 K CB 0.176 32.595 32.500 -0.135 0.000 0.935 178 K HN 0.193 nan 8.250 nan 0.000 0.475 179 N N 0.824 119.484 118.700 -0.067 0.000 2.753 179 N HA -0.236 4.503 4.740 -0.000 0.000 0.251 179 N C -0.080 175.410 175.510 -0.033 0.000 1.097 179 N CA 0.099 53.125 53.050 -0.041 0.000 0.786 179 N CB -1.033 37.434 38.487 -0.034 0.000 1.137 179 N HN 0.577 nan 8.380 nan 0.000 0.566 180 I N 1.775 122.320 120.570 -0.041 0.000 2.683 180 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 180 I C 0.642 176.752 176.117 -0.011 0.000 1.175 180 I CA 0.074 61.360 61.300 -0.024 0.000 1.429 180 I CB 0.355 38.340 38.000 -0.025 0.000 1.371 180 I HN 0.066 nan 8.210 nan 0.000 0.569 181 D N 5.695 126.093 120.400 -0.003 0.000 2.554 181 D HA -0.123 4.517 4.640 -0.000 0.000 0.251 181 D C 1.398 177.702 176.300 0.006 0.000 1.213 181 D CA 0.640 54.641 54.000 0.002 0.000 0.900 181 D CB 0.985 41.788 40.800 0.006 0.000 1.135 181 D HN 0.690 nan 8.370 nan 0.000 0.522 182 T N 1.605 116.163 114.554 0.007 0.000 3.007 182 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 182 T C 1.679 176.388 174.700 0.015 0.000 1.107 182 T CA 0.992 63.099 62.100 0.011 0.000 1.118 182 T CB -0.049 68.827 68.868 0.013 0.000 0.889 182 T HN 0.300 nan 8.240 nan 0.000 0.506 183 K N 1.209 121.618 120.400 0.014 0.000 2.280 183 K HA 0.060 4.379 4.320 -0.000 0.000 0.202 183 K C 2.170 178.781 176.600 0.018 0.000 1.047 183 K CA 0.975 57.271 56.287 0.016 0.000 0.942 183 K CB -0.135 32.373 32.500 0.014 0.000 0.739 183 K HN 0.396 nan 8.250 nan 0.000 0.457 184 K N -0.215 120.196 120.400 0.019 0.000 2.228 184 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 184 K C 0.144 176.760 176.600 0.026 0.000 1.051 184 K CA 0.186 56.487 56.287 0.023 0.000 0.960 184 K CB 0.006 32.521 32.500 0.025 0.000 0.743 184 K HN 0.075 nan 8.250 nan 0.000 0.458 185 L N 1.807 123.042 121.223 0.020 0.000 2.482 185 L HA 0.030 4.370 4.340 -0.000 0.000 0.273 185 L C 0.338 177.217 176.870 0.015 0.000 1.228 185 L CA -0.276 54.572 54.840 0.015 0.000 0.827 185 L CB 0.149 42.214 42.059 0.009 0.000 1.099 185 L HN 0.047 nan 8.230 nan 0.000 0.494 186 L N 2.169 123.392 121.223 0.001 0.000 2.371 186 L HA 0.290 4.629 4.340 -0.000 0.000 0.272 186 L C 0.112 176.997 176.870 0.024 0.000 1.124 186 L CA -0.776 54.073 54.840 0.015 0.000 0.816 186 L CB 1.018 43.060 42.059 -0.028 0.000 1.129 186 L HN 0.383 nan 8.230 nan 0.000 0.448 187 V N 0.370 120.336 119.914 0.086 0.000 2.732 187 V HA 0.352 4.471 4.120 -0.000 0.000 0.297 187 V C 0.435 176.567 176.094 0.064 0.000 1.060 187 V CA -0.975 61.360 62.300 0.060 0.000 1.038 187 V CB 1.097 32.945 31.823 0.043 0.000 1.003 187 V HN 0.895 nan 8.190 nan 0.000 0.481 188 R N 2.278 122.764 120.500 -0.024 0.000 2.640 188 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 188 R C 0.323 176.501 176.300 -0.203 0.000 1.024 188 R CA 1.008 57.022 56.100 -0.143 0.000 1.085 188 R CB -0.014 30.202 30.300 -0.140 0.000 0.963 188 R HN 1.564 nan 8.270 nan 0.000 0.426 189 G N 2.262 110.793 108.800 -0.447 0.000 2.345 189 G HA2 0.160 4.120 3.960 -0.000 0.000 0.285 189 G HA3 0.160 4.120 3.960 -0.000 0.000 0.285 189 G C -2.127 172.631 174.900 -0.238 0.000 1.297 189 G CA -0.615 44.219 45.100 -0.443 0.000 0.875 189 G HN 0.605 nan 8.290 nan 0.000 0.506 190 L N 0.473 121.741 121.223 0.076 0.000 2.282 190 L HA 0.842 5.181 4.340 -0.000 0.000 0.288 190 L C -1.329 175.523 176.870 -0.030 0.000 1.033 190 L CA -1.037 53.981 54.840 0.297 0.000 0.807 190 L CB 0.639 42.922 42.059 0.373 0.000 1.209 190 L HN 0.524 nan 8.230 nan 0.000 0.423 191 Y N 4.335 124.716 120.300 0.134 0.000 2.376 191 Y HA 0.562 5.111 4.550 -0.000 0.000 0.340 191 Y C -0.058 175.871 175.900 0.048 0.000 0.965 191 Y CA -0.660 57.472 58.100 0.053 0.000 1.078 191 Y CB 1.687 40.141 38.460 -0.010 0.000 1.193 191 Y HN 0.516 nan 8.280 nan 0.000 0.452 192 R N 4.156 124.701 120.500 0.076 0.000 2.295 192 R HA 0.590 4.930 4.340 -0.000 0.000 0.324 192 R C -1.514 174.688 176.300 -0.164 0.000 0.968 192 R CA -0.461 55.551 56.100 -0.148 0.000 0.837 192 R CB 0.587 30.715 30.300 -0.285 0.000 1.133 192 R HN 0.767 nan 8.270 nan 0.000 0.450 193 I N 3.170 123.645 120.570 -0.159 0.000 2.321 193 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 193 I C -0.184 175.931 176.117 -0.005 0.000 0.998 193 I CA -0.256 61.008 61.300 -0.059 0.000 1.227 193 I CB 1.951 39.944 38.000 -0.011 0.000 1.368 193 I HN 0.541 nan 8.210 nan 0.000 0.466 194 S N 6.958 122.656 115.700 -0.003 0.000 2.480 194 S HA 0.622 5.092 4.470 -0.000 0.000 0.286 194 S C -0.529 174.155 174.600 0.139 0.000 1.180 194 S CA -0.535 57.711 58.200 0.077 0.000 1.075 194 S CB 0.599 63.789 63.200 -0.016 0.000 0.996 194 S HN 0.439 nan 8.310 nan 0.000 0.487 195 F N 0.340 120.242 119.950 -0.079 0.000 2.551 195 F HA 0.904 5.431 4.527 -0.001 0.000 0.316 195 F C -0.065 175.590 175.800 -0.243 0.000 1.089 195 F CA -0.629 57.289 58.000 -0.136 0.000 0.915 195 F CB 1.630 40.548 39.000 -0.137 0.000 1.186 195 F HN 0.469 nan 8.300 nan 0.000 0.456 196 T N 0.512 114.955 114.554 -0.185 0.000 2.645 196 T HA 0.673 5.023 4.350 -0.000 0.000 0.300 196 T C -1.316 173.196 174.700 -0.313 0.000 1.210 196 T CA -0.128 61.738 62.100 -0.391 0.000 1.034 196 T CB 1.983 70.535 68.868 -0.527 0.000 1.537 196 T HN 1.098 nan 8.240 nan 0.000 0.492 197 T N -0.556 113.779 114.554 -0.365 0.000 2.671 197 T HA 0.694 5.044 4.350 -0.000 0.000 0.300 197 T C -1.941 172.603 174.700 -0.261 0.000 1.238 197 T CA -0.439 61.538 62.100 -0.204 0.000 1.020 197 T CB 0.732 69.534 68.868 -0.110 0.000 1.503 197 T HN 0.474 nan 8.240 nan 0.000 0.497 198 Y N 1.526 121.879 120.300 0.088 0.000 2.360 198 Y HA 0.540 5.089 4.550 -0.001 0.000 0.337 198 Y C 0.904 176.875 175.900 0.118 0.000 1.039 198 Y CA -1.124 57.044 58.100 0.113 0.000 1.109 198 Y CB 1.028 39.577 38.460 0.148 0.000 1.201 198 Y HN 0.277 nan 8.280 nan 0.000 0.458 199 K N 3.830 124.366 120.400 0.226 0.000 2.518 199 K HA 0.006 4.326 4.320 -0.000 0.000 0.276 199 K C -1.561 175.169 176.600 0.217 0.000 0.974 199 K CA -0.678 55.715 56.287 0.177 0.000 0.986 199 K CB 0.401 32.977 32.500 0.126 0.000 0.901 199 K HN 0.544 nan 8.250 nan 0.000 0.497 200 P HA 0.067 nan 4.420 nan 0.000 0.257 200 P C 0.445 177.859 177.300 0.190 0.000 1.281 200 P CA -0.085 63.111 63.100 0.160 0.000 0.826 200 P CB 0.373 32.155 31.700 0.136 0.000 1.237 201 G N 1.250 110.202 108.800 0.254 0.000 2.634 201 G HA2 0.372 4.331 3.960 -0.000 0.000 0.255 201 G HA3 0.372 4.331 3.960 -0.000 0.000 0.255 201 G C -0.471 174.558 174.900 0.214 0.000 1.205 201 G CA -0.325 44.959 45.100 0.306 0.000 0.884 201 G HN 0.357 nan 8.290 nan 0.000 0.549 202 E N -1.703 118.637 120.200 0.234 0.000 2.392 202 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 202 E C -1.494 175.090 176.600 -0.026 0.000 0.964 202 E CA -1.016 55.417 56.400 0.055 0.000 0.777 202 E CB 1.733 31.456 29.700 0.038 0.000 1.249 202 E HN 0.219 nan 8.360 nan 0.000 0.449 203 V N 2.259 121.943 119.914 -0.382 0.000 2.397 203 V HA 0.262 4.382 4.120 -0.000 0.000 0.262 203 V C 0.046 175.862 176.094 -0.464 0.000 1.047 203 V CA 0.453 62.282 62.300 -0.785 0.000 1.003 203 V CB -0.405 30.861 31.823 -0.928 0.000 1.037 203 V HN 0.648 nan 8.190 nan 0.000 0.480 204 K N 3.834 124.132 120.400 -0.170 0.000 2.587 204 K HA 0.616 4.936 4.320 -0.000 0.000 0.276 204 K C 0.034 176.527 176.600 -0.178 0.000 0.956 204 K CA 0.195 56.288 56.287 -0.324 0.000 0.857 204 K CB 2.106 34.295 32.500 -0.518 0.000 1.431 204 K HN 0.923 nan 8.250 nan 0.000 0.420 205 G N 1.079 109.610 108.800 -0.447 0.000 2.584 205 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.229 205 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.229 205 G C -0.607 174.322 174.900 0.049 0.000 1.320 205 G CA -0.198 44.739 45.100 -0.271 0.000 0.891 205 G HN 1.185 nan 8.290 nan 0.000 0.573 206 S N -0.260 115.668 115.700 0.381 0.000 2.601 206 S HA 0.853 5.323 4.470 -0.000 0.000 0.271 206 S C -0.212 174.675 174.600 0.479 0.000 1.305 206 S CA 0.747 59.232 58.200 0.476 0.000 1.022 206 S CB 1.269 64.712 63.200 0.406 0.000 0.940 206 S HN 2.115 nan 8.310 nan 0.000 0.525 207 F N -1.486 118.665 119.950 0.336 0.000 2.713 207 F HA 0.741 5.268 4.527 -0.000 0.000 0.311 207 F C -1.819 174.021 175.800 0.067 0.000 1.141 207 F CA -1.481 56.611 58.000 0.152 0.000 0.939 207 F CB 1.004 40.136 39.000 0.220 0.000 1.325 207 F HN 0.470 nan 8.300 nan 0.000 0.453 208 V N 0.894 120.843 119.914 0.058 0.000 2.531 208 V HA 0.874 4.993 4.120 -0.000 0.000 0.301 208 V C -0.370 175.721 176.094 -0.006 0.000 1.034 208 V CA -0.858 61.279 62.300 -0.271 0.000 0.865 208 V CB 0.955 32.402 31.823 -0.625 0.000 0.995 208 V HN 1.255 nan 8.190 nan 0.000 0.424 209 A N 2.924 125.794 122.820 0.083 0.000 2.249 209 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 209 A C 0.209 177.774 177.584 -0.032 0.000 1.290 209 A CA -0.320 51.741 52.037 0.040 0.000 0.893 209 A CB 0.636 19.677 19.000 0.069 0.000 1.165 209 A HN 0.784 nan 8.150 nan 0.000 0.530 210 S N 1.397 117.057 115.700 -0.065 0.000 2.457 210 S HA 0.485 4.955 4.470 -0.000 0.000 0.289 210 S C -0.218 174.332 174.600 -0.083 0.000 1.163 210 S CA -0.433 57.727 58.200 -0.067 0.000 1.078 210 S CB 1.156 64.323 63.200 -0.056 0.000 0.987 210 S HN 0.537 nan 8.310 nan 0.000 0.482 211 V N 3.094 122.956 119.914 -0.087 0.000 2.409 211 V HA 0.719 4.839 4.120 -0.000 0.000 0.291 211 V C 0.588 176.558 176.094 -0.206 0.000 1.020 211 V CA -0.510 61.698 62.300 -0.154 0.000 0.848 211 V CB 1.572 33.331 31.823 -0.106 0.000 0.990 211 V HN 0.937 nan 8.190 nan 0.000 0.430 212 G N 4.546 113.082 108.800 -0.440 0.000 2.452 212 G HA2 0.685 4.645 3.960 -0.000 0.000 0.324 212 G HA3 0.685 4.645 3.960 -0.000 0.000 0.324 212 G C -1.552 172.947 174.900 -0.668 0.000 1.214 212 G CA -0.519 44.252 45.100 -0.548 0.000 0.947 212 G HN 0.394 nan 8.290 nan 0.000 0.478 213 L N 1.399 122.491 121.223 -0.218 0.000 2.322 213 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 213 L C -0.407 176.502 176.870 0.065 0.000 1.014 213 L CA -1.078 53.657 54.840 -0.176 0.000 0.815 213 L CB 1.652 43.611 42.059 -0.167 0.000 1.247 213 L HN 0.443 nan 8.230 nan 0.000 0.421 214 L N 3.669 124.914 121.223 0.036 0.000 2.313 214 L HA 0.623 4.963 4.340 -0.000 0.000 0.283 214 L C -1.042 175.724 176.870 -0.174 0.000 1.013 214 L CA 0.145 55.037 54.840 0.087 0.000 0.816 214 L CB 0.865 43.028 42.059 0.174 0.000 1.236 214 L HN 0.295 nan 8.230 nan 0.000 0.419 215 F N 5.095 125.115 119.950 0.116 0.000 2.432 215 F HA 0.639 5.165 4.527 -0.001 0.000 0.329 215 F C -1.744 174.134 175.800 0.129 0.000 1.076 215 F CA -1.988 56.067 58.000 0.091 0.000 1.018 215 F CB 0.638 39.676 39.000 0.063 0.000 1.201 215 F HN 0.426 nan 8.300 nan 0.000 0.489 216 P HA 0.064 nan 4.420 nan 0.000 0.270 216 P C -2.585 174.717 177.300 0.004 0.000 1.227 216 P CA -0.837 62.260 63.100 -0.004 0.000 0.788 216 P CB -0.225 31.450 31.700 -0.042 0.000 0.926 217 P HA 0.009 nan 4.420 nan 0.000 0.262 217 P C 0.962 178.242 177.300 -0.033 0.000 1.182 217 P CA 1.456 64.459 63.100 -0.163 0.000 0.761 217 P CB -0.103 31.367 31.700 -0.383 0.000 0.795 218 G N 2.478 111.298 108.800 0.035 0.000 2.176 218 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 218 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 218 G C 0.026 174.933 174.900 0.011 0.000 0.979 218 G CA -0.320 44.788 45.100 0.013 0.000 0.641 218 G HN 0.495 nan 8.290 nan 0.000 0.530 219 I N 2.342 122.933 120.570 0.034 0.000 2.339 219 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 219 I C -1.958 174.110 176.117 -0.080 0.000 0.994 219 I CA -2.359 58.942 61.300 0.001 0.000 1.191 219 I CB 1.763 39.808 38.000 0.075 0.000 1.343 219 I HN -0.131 nan 8.210 nan 0.000 0.458 220 P HA 0.154 nan 4.420 nan 0.000 0.271 220 P C 0.246 177.252 177.300 -0.490 0.000 1.216 220 P CA -0.273 62.704 63.100 -0.205 0.000 0.776 220 P CB 0.565 32.177 31.700 -0.146 0.000 0.881 221 G N 1.073 109.605 108.800 -0.446 0.000 2.614 221 G HA2 0.407 4.367 3.960 -0.000 0.000 0.239 221 G HA3 0.407 4.367 3.960 -0.000 0.000 0.239 221 G C -0.793 173.766 174.900 -0.568 0.000 1.240 221 G CA -0.176 44.479 45.100 -0.742 0.000 0.842 221 G HN 0.412 nan 8.290 nan 0.000 0.584 222 V N -0.038 119.580 119.914 -0.493 0.000 2.876 222 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 222 V C 0.147 176.319 176.094 0.130 0.000 1.085 222 V CA -0.751 61.497 62.300 -0.086 0.000 0.945 222 V CB 2.313 34.109 31.823 -0.044 0.000 1.017 222 V HN 0.815 nan 8.190 nan 0.000 0.428 223 S N 4.484 120.253 115.700 0.114 0.000 2.586 223 S HA 0.514 4.983 4.470 -0.000 0.000 0.274 223 S C -2.434 172.253 174.600 0.145 0.000 1.281 223 S CA -0.798 57.481 58.200 0.131 0.000 1.035 223 S CB 1.393 64.655 63.200 0.104 0.000 0.962 223 S HN 0.665 nan 8.310 nan 0.000 0.512 224 P HA 0.255 nan 4.420 nan 0.000 0.274 224 P C -1.087 176.315 177.300 0.170 0.000 1.231 224 P CA -0.377 62.795 63.100 0.120 0.000 0.790 224 P CB 0.459 32.192 31.700 0.055 0.000 0.951 225 L N 2.985 124.354 121.223 0.244 0.000 2.325 225 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 225 L C 0.452 177.477 176.870 0.258 0.000 1.054 225 L CA -0.675 54.322 54.840 0.261 0.000 0.804 225 L CB 0.647 42.887 42.059 0.302 0.000 1.200 225 L HN 0.256 nan 8.230 nan 0.000 0.436 226 I N 1.594 122.311 120.570 0.246 0.000 2.569 226 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 226 I C -1.013 175.247 176.117 0.239 0.000 1.088 226 I CA -0.518 60.895 61.300 0.188 0.000 1.047 226 I CB 2.326 40.386 38.000 0.099 0.000 1.237 226 I HN 0.622 nan 8.210 nan 0.000 0.421 227 H N 1.677 120.796 119.070 0.082 0.000 3.068 227 H HA 0.194 4.750 4.556 -0.000 0.000 0.342 227 H C 0.315 175.734 175.328 0.153 0.000 1.284 227 H CA -0.236 55.895 56.048 0.139 0.000 1.181 227 H CB 1.926 31.823 29.762 0.225 0.000 1.898 227 H HN 0.563 nan 8.280 nan 0.000 0.540 228 S N 1.978 117.898 115.700 0.366 0.000 2.436 228 S HA -0.040 4.429 4.470 -0.000 0.000 0.228 228 S C 0.761 175.721 174.600 0.601 0.000 1.014 228 S CA 0.333 58.810 58.200 0.462 0.000 0.950 228 S CB 0.010 63.458 63.200 0.414 0.000 0.784 228 S HN 0.515 nan 8.310 nan 0.000 0.504 229 N N 2.617 121.730 118.700 0.688 0.000 2.439 229 N HA 0.362 5.101 4.740 -0.000 0.000 0.249 229 N C -2.357 173.145 175.510 -0.013 0.000 1.003 229 N CA -2.277 50.916 53.050 0.239 0.000 0.942 229 N CB 1.684 40.223 38.487 0.088 0.000 1.115 229 N HN -0.038 nan 8.380 nan 0.000 0.505 230 P HA -0.077 nan 4.420 nan 0.000 0.218 230 P C 0.562 177.726 177.300 -0.227 0.000 1.149 230 P CA 1.247 64.135 63.100 -0.353 0.000 0.817 230 P CB 0.487 31.832 31.700 -0.591 0.000 0.785 231 E N -0.388 119.707 120.200 -0.176 0.000 2.106 231 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 231 E C 1.927 178.426 176.600 -0.168 0.000 0.984 231 E CA 0.776 57.087 56.400 -0.148 0.000 0.806 231 E CB -0.315 29.322 29.700 -0.104 0.000 0.750 231 E HN 0.280 nan 8.360 nan 0.000 0.458 232 E N 0.810 120.863 120.200 -0.246 0.000 2.047 232 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 232 E C 2.181 178.643 176.600 -0.230 0.000 0.987 232 E CA 0.472 56.679 56.400 -0.322 0.000 0.799 232 E CB -0.303 28.950 29.700 -0.745 0.000 0.752 232 E HN 0.138 nan 8.360 nan 0.000 0.449 233 L N 1.708 122.815 121.223 -0.193 0.000 2.012 233 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 233 L C 2.585 179.387 176.870 -0.114 0.000 1.073 233 L CA 2.117 56.935 54.840 -0.037 0.000 0.748 233 L CB -0.728 41.365 42.059 0.057 0.000 0.891 233 L HN 0.149 nan 8.230 nan 0.000 0.431 234 Q N -0.599 119.100 119.800 -0.168 0.000 2.061 234 Q HA -0.289 4.050 4.340 -0.000 0.000 0.204 234 Q C 2.242 178.139 176.000 -0.171 0.000 0.984 234 Q CA 2.195 57.873 55.803 -0.209 0.000 0.846 234 Q CB -0.130 28.494 28.738 -0.190 0.000 0.902 234 Q HN 0.521 nan 8.270 nan 0.000 0.421 235 K N -0.128 120.196 120.400 -0.126 0.000 2.063 235 K HA -0.201 4.118 4.320 -0.000 0.000 0.208 235 K C 2.299 178.857 176.600 -0.069 0.000 1.048 235 K CA 1.940 58.174 56.287 -0.089 0.000 0.928 235 K CB -0.042 32.416 32.500 -0.069 0.000 0.713 235 K HN 0.370 nan 8.250 nan 0.000 0.442 236 Q N -0.327 119.441 119.800 -0.053 0.000 2.119 236 Q HA -0.092 4.247 4.340 -0.000 0.000 0.201 236 Q C 2.139 178.120 176.000 -0.032 0.000 0.972 236 Q CA 1.320 57.118 55.803 -0.007 0.000 0.847 236 Q CB -0.060 28.710 28.738 0.052 0.000 0.903 236 Q HN 0.334 nan 8.270 nan 0.000 0.433 237 A N 0.733 123.479 122.820 -0.123 0.000 1.968 237 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 237 A C 1.987 179.464 177.584 -0.177 0.000 1.169 237 A CA 0.776 52.679 52.037 -0.224 0.000 0.638 237 A CB -0.435 18.158 19.000 -0.678 0.000 0.812 237 A HN 0.267 nan 8.150 nan 0.000 0.446 238 I N -0.307 120.163 120.570 -0.167 0.000 2.252 238 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 238 I C 2.944 179.031 176.117 -0.050 0.000 1.102 238 I CA 1.027 62.261 61.300 -0.110 0.000 1.385 238 I CB -0.309 37.629 38.000 -0.103 0.000 1.064 238 I HN 0.369 nan 8.210 nan 0.000 0.414 239 A N 0.735 123.534 122.820 -0.036 0.000 1.898 239 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 239 A C 2.464 180.056 177.584 0.013 0.000 1.181 239 A CA 1.615 53.647 52.037 -0.007 0.000 0.620 239 A CB -0.699 18.301 19.000 0.000 0.000 0.819 239 A HN 0.419 nan 8.150 nan 0.000 0.442 240 A N -0.880 121.954 122.820 0.024 0.000 2.172 240 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 240 A C 1.372 178.996 177.584 0.066 0.000 1.154 240 A CA 1.333 53.405 52.037 0.058 0.000 0.701 240 A CB -0.236 18.822 19.000 0.098 0.000 0.789 240 A HN 0.595 nan 8.150 nan 0.000 0.465 241 E N -0.368 119.860 120.200 0.047 0.000 2.887 241 E HA 0.126 4.476 4.350 -0.000 0.000 0.206 241 E C -0.361 176.260 176.600 0.035 0.000 0.983 241 E CA -0.286 56.149 56.400 0.059 0.000 1.141 241 E CB 0.454 30.207 29.700 0.088 0.000 1.061 241 E HN 0.649 nan 8.360 nan 0.000 0.468 242 E N 0.000 120.213 120.200 0.022 0.000 2.725 242 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 242 E CA 0.000 56.408 56.400 0.014 0.000 0.976 242 E CB 0.000 29.706 29.700 0.009 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440