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 3i50_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTRTGGI MSASPGEKVT MTcSASSXSV SYMHWYQQKS GTSPKIWIYE DATA SEQUENCE SSKLASGVPV RFSGSGSGTS YSLTISSMEA EDVATYYcQQ WSSHPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 2 I N 2.079 122.635 120.570 -0.023 0.000 2.304 2 I HA 0.332 4.501 4.170 -0.000 0.000 0.291 2 I C -0.922 175.183 176.117 -0.019 0.000 1.018 2 I CA -0.672 60.615 61.300 -0.022 0.000 1.260 2 I CB 0.670 38.650 38.000 -0.033 0.000 1.390 2 I HN 0.351 nan 8.210 nan 0.000 0.475 3 V N 8.416 128.327 119.914 -0.004 0.000 2.465 3 V HA 0.235 4.355 4.120 -0.000 0.000 0.279 3 V C 0.287 176.387 176.094 0.010 0.000 1.045 3 V CA -0.527 61.776 62.300 0.006 0.000 0.938 3 V CB 1.481 33.313 31.823 0.016 0.000 0.986 3 V HN 0.557 nan 8.190 nan 0.000 0.467 4 L N 4.798 126.029 121.223 0.013 0.000 2.353 4 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 4 L C 0.603 177.503 176.870 0.051 0.000 1.085 4 L CA 0.072 54.921 54.840 0.015 0.000 0.938 4 L CB 0.955 43.004 42.059 -0.015 0.000 1.312 4 L HN 0.654 nan 8.230 nan 0.000 0.429 5 T N 2.717 117.305 114.554 0.056 0.000 2.729 5 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 5 T C 0.068 174.823 174.700 0.092 0.000 0.928 5 T CA -0.418 61.724 62.100 0.071 0.000 1.045 5 T CB 0.361 69.264 68.868 0.059 0.000 0.902 5 T HN 0.398 nan 8.240 nan 0.000 0.500 6 R N 3.783 124.350 120.500 0.111 0.000 2.297 6 R HA 0.419 4.759 4.340 -0.000 0.000 0.308 6 R C -0.090 176.284 176.300 0.125 0.000 1.029 6 R CA -0.205 55.981 56.100 0.143 0.000 0.929 6 R CB 0.575 30.978 30.300 0.172 0.000 1.046 6 R HN 0.617 nan 8.270 nan 0.000 0.461 7 T N 2.829 117.464 114.554 0.134 0.000 2.856 7 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 7 T C 0.096 174.855 174.700 0.099 0.000 0.980 7 T CA 0.359 62.521 62.100 0.104 0.000 1.091 7 T CB 1.269 70.196 68.868 0.098 0.000 0.936 7 T HN 0.786 nan 8.240 nan 0.000 0.503 8 G N 2.039 110.884 108.800 0.073 0.000 2.851 8 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.272 8 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.272 8 G C 0.899 175.839 174.900 0.066 0.000 1.100 8 G CA -0.177 44.961 45.100 0.063 0.000 1.197 8 G HN 1.089 nan 8.290 nan 0.000 0.561 9 G N 0.249 109.083 108.800 0.056 0.000 2.459 9 G HA2 0.183 4.143 3.960 -0.000 0.000 0.217 9 G HA3 0.183 4.143 3.960 -0.000 0.000 0.217 9 G C 0.965 175.891 174.900 0.043 0.000 1.183 9 G CA 1.369 46.500 45.100 0.051 0.000 0.776 9 G HN 1.417 nan 8.290 nan 0.000 0.552 10 I N -0.097 120.495 120.570 0.036 0.000 2.865 10 I HA 0.655 4.825 4.170 -0.000 0.000 0.302 10 I C -1.092 175.049 176.117 0.040 0.000 1.140 10 I CA -1.451 59.871 61.300 0.036 0.000 1.021 10 I CB 2.115 40.129 38.000 0.022 0.000 1.233 10 I HN 0.349 nan 8.210 nan 0.000 0.427 11 M N 3.751 123.382 119.600 0.050 0.000 2.562 11 M HA 0.521 5.001 4.480 -0.000 0.000 0.281 11 M C -1.999 174.340 176.300 0.065 0.000 1.195 11 M CA -0.485 54.845 55.300 0.050 0.000 0.888 11 M CB 2.062 34.686 32.600 0.040 0.000 1.731 11 M HN 0.390 nan 8.290 nan 0.000 0.493 12 S N 1.114 116.854 115.700 0.067 0.000 2.621 12 S HA 1.005 5.475 4.470 -0.000 0.000 0.302 12 S C -0.965 173.666 174.600 0.053 0.000 1.093 12 S CA -0.497 57.753 58.200 0.083 0.000 1.017 12 S CB 1.938 65.211 63.200 0.121 0.000 1.077 12 S HN 0.936 nan 8.310 nan 0.000 0.517 13 A N 1.449 124.294 122.820 0.042 0.000 2.488 13 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 13 A C -0.607 176.976 177.584 -0.003 0.000 1.045 13 A CA -0.703 51.342 52.037 0.012 0.000 0.703 13 A CB 1.185 20.182 19.000 -0.004 0.000 1.271 13 A HN 0.598 nan 8.150 nan 0.000 0.400 14 S N 3.542 119.235 115.700 -0.011 0.000 2.545 14 S HA 0.517 4.987 4.470 -0.000 0.000 0.275 14 S C -2.444 172.134 174.600 -0.037 0.000 1.299 14 S CA -0.801 57.382 58.200 -0.027 0.000 1.048 14 S CB 0.494 63.681 63.200 -0.021 0.000 0.938 14 S HN 0.584 nan 8.310 nan 0.000 0.496 15 P HA 0.037 nan 4.420 nan 0.000 0.266 15 P C 1.139 178.413 177.300 -0.044 0.000 1.180 15 P CA 1.230 64.303 63.100 -0.045 0.000 0.765 15 P CB 0.078 31.750 31.700 -0.046 0.000 0.806 16 G N 0.688 109.458 108.800 -0.050 0.000 2.257 16 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 16 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 16 G C 0.245 175.112 174.900 -0.055 0.000 0.984 16 G CA 0.370 45.439 45.100 -0.051 0.000 0.626 16 G HN 0.674 nan 8.290 nan 0.000 0.540 17 E N 0.759 120.927 120.200 -0.053 0.000 2.283 17 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 17 E C 0.503 177.063 176.600 -0.066 0.000 1.027 17 E CA -0.687 55.683 56.400 -0.050 0.000 0.843 17 E CB 0.399 30.077 29.700 -0.036 0.000 1.062 17 E HN 0.343 nan 8.360 nan 0.000 0.401 18 K N 3.232 123.593 120.400 -0.064 0.000 2.322 18 K HA 0.219 4.539 4.320 -0.000 0.000 0.283 18 K C -1.239 175.317 176.600 -0.074 0.000 1.042 18 K CA -0.443 55.797 56.287 -0.079 0.000 0.958 18 K CB 0.773 33.232 32.500 -0.068 0.000 0.984 18 K HN 0.245 nan 8.250 nan 0.000 0.473 19 V N 2.841 122.697 119.914 -0.096 0.000 2.823 19 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 19 V C -0.673 175.359 176.094 -0.103 0.000 1.072 19 V CA -0.867 61.380 62.300 -0.088 0.000 0.937 19 V CB 2.149 33.914 31.823 -0.096 0.000 1.013 19 V HN 0.913 nan 8.190 nan 0.000 0.430 20 T N 5.396 119.901 114.554 -0.081 0.000 3.143 20 T HA 0.520 4.870 4.350 -0.000 0.000 0.312 20 T C -0.544 174.121 174.700 -0.058 0.000 0.986 20 T CA -0.515 61.533 62.100 -0.087 0.000 1.024 20 T CB 1.115 69.947 68.868 -0.061 0.000 1.030 20 T HN 0.741 nan 8.240 nan 0.000 0.448 21 M N 1.437 120.986 119.600 -0.084 0.000 2.537 21 M HA 0.797 5.277 4.480 -0.000 0.000 0.324 21 M C -0.729 175.615 176.300 0.072 0.000 1.187 21 M CA -0.697 54.602 55.300 -0.001 0.000 0.993 21 M CB 1.569 34.177 32.600 0.013 0.000 1.666 21 M HN 0.349 nan 8.290 nan 0.000 0.461 22 T N 0.532 115.189 114.554 0.173 0.000 2.856 22 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 22 T C -1.191 173.720 174.700 0.350 0.000 1.008 22 T CA -0.656 61.592 62.100 0.246 0.000 0.997 22 T CB 1.670 70.631 68.868 0.156 0.000 0.992 22 T HN 0.830 nan 8.240 nan 0.000 0.454 23 c N 3.047 121.898 118.600 0.418 0.000 2.335 23 c HA 0.691 5.261 4.570 -0.000 0.000 0.318 23 c C 0.515 174.736 174.090 0.218 0.000 1.150 23 c CA -0.462 56.037 56.329 0.283 0.000 1.466 23 c CB -0.956 41.644 42.510 0.150 0.000 2.024 23 c HN 0.941 nan 8.230 nan 0.000 0.429 24 S N 3.839 119.631 115.700 0.154 0.000 2.499 24 S HA 0.786 5.256 4.470 -0.000 0.000 0.279 24 S C -0.057 174.598 174.600 0.091 0.000 1.219 24 S CA -0.239 58.038 58.200 0.128 0.000 1.062 24 S CB 0.784 64.043 63.200 0.099 0.000 0.978 24 S HN 1.085 nan 8.310 nan 0.000 0.489 25 A N 3.282 126.159 122.820 0.094 0.000 2.331 25 A HA 0.570 4.890 4.320 -0.000 0.000 0.320 25 A C 0.524 178.137 177.584 0.047 0.000 1.138 25 A CA -0.636 51.433 52.037 0.055 0.000 0.790 25 A CB 0.999 20.026 19.000 0.044 0.000 1.206 25 A HN 1.157 nan 8.150 nan 0.000 0.470 26 S N 1.337 117.055 115.700 0.029 0.000 2.930 26 S HA 0.466 4.936 4.470 -0.000 0.000 0.257 26 S C 0.271 174.881 174.600 0.017 0.000 1.208 26 S CA 0.364 58.578 58.200 0.023 0.000 1.233 26 S CB -0.943 62.267 63.200 0.018 0.000 0.900 26 S HN 1.948 nan 8.310 nan 0.000 0.472 30 V N 1.048 121.000 119.914 0.063 0.000 3.147 30 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 30 V C 0.402 176.524 176.094 0.047 0.000 1.302 30 V CA -0.521 61.802 62.300 0.038 0.000 1.015 30 V CB 2.404 34.223 31.823 -0.006 0.000 1.086 30 V HN 0.941 nan 8.190 nan 0.000 0.437 31 S N 1.218 116.920 115.700 0.002 0.000 2.324 31 S HA 0.247 4.717 4.470 -0.000 0.000 0.210 31 S C -0.294 174.160 174.600 -0.243 0.000 1.027 31 S CA 1.014 59.160 58.200 -0.090 0.000 0.945 31 S CB 0.038 63.257 63.200 0.031 0.000 0.908 31 S HN 0.606 nan 8.310 nan 0.000 0.496 32 Y N -0.387 119.939 120.300 0.043 0.000 2.602 32 Y HA 0.712 5.262 4.550 -0.000 0.000 0.342 32 Y C -0.399 175.311 175.900 -0.317 0.000 1.029 32 Y CA -1.125 56.938 58.100 -0.061 0.000 1.080 32 Y CB 1.446 39.865 38.460 -0.067 0.000 1.284 32 Y HN 0.104 nan 8.280 nan 0.000 0.485 33 M N 0.958 120.400 119.600 -0.263 0.000 2.386 33 M HA 0.470 4.950 4.480 -0.000 0.000 0.293 33 M C -2.009 174.022 176.300 -0.449 0.000 1.120 33 M CA -0.276 54.729 55.300 -0.492 0.000 0.909 33 M CB 1.294 33.428 32.600 -0.777 0.000 1.661 33 M HN 0.705 nan 8.290 nan 0.000 0.452 34 H N 1.892 120.805 119.070 -0.260 0.000 2.567 34 H HA 0.723 5.279 4.556 -0.000 0.000 0.345 34 H C -1.748 173.338 175.328 -0.403 0.000 1.169 34 H CA 0.022 55.951 56.048 -0.200 0.000 1.227 34 H CB 1.240 30.879 29.762 -0.205 0.000 1.607 34 H HN 0.690 nan 8.280 nan 0.000 0.534 35 W N 1.112 122.409 121.300 -0.004 0.000 2.883 35 W HA 0.449 5.109 4.660 -0.000 0.000 0.335 35 W C -1.373 175.111 176.519 -0.057 0.000 1.083 35 W CA -0.634 56.752 57.345 0.068 0.000 1.233 35 W CB 0.974 30.526 29.460 0.154 0.000 1.412 35 W HN 0.444 nan 8.180 nan 0.000 0.490 36 Y N 1.189 121.797 120.300 0.514 0.000 2.485 36 Y HA 0.424 4.974 4.550 -0.000 0.000 0.345 36 Y C 0.030 175.983 175.900 0.087 0.000 0.998 36 Y CA -1.311 56.994 58.100 0.341 0.000 1.059 36 Y CB 2.142 40.804 38.460 0.336 0.000 1.234 36 Y HN 0.273 nan 8.280 nan 0.000 0.461 37 Q N 2.938 122.660 119.800 -0.129 0.000 2.331 37 Q HA 0.322 4.661 4.340 -0.000 0.000 0.267 37 Q C -1.563 174.199 176.000 -0.397 0.000 1.006 37 Q CA -0.789 54.579 55.803 -0.726 0.000 0.818 37 Q CB 1.847 29.634 28.738 -1.585 0.000 1.276 37 Q HN 0.822 nan 8.270 nan 0.000 0.450 38 Q N 3.959 123.520 119.800 -0.398 0.000 2.327 38 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 38 Q C -1.398 174.466 176.000 -0.227 0.000 1.022 38 Q CA -0.476 55.215 55.803 -0.186 0.000 0.773 38 Q CB 1.422 30.161 28.738 0.002 0.000 1.251 38 Q HN 0.472 nan 8.270 nan 0.000 0.457 39 K N 1.740 122.049 120.400 -0.151 0.000 2.201 39 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 39 K C -0.185 176.384 176.600 -0.051 0.000 1.027 39 K CA -0.287 55.938 56.287 -0.104 0.000 0.909 39 K CB 1.470 33.935 32.500 -0.058 0.000 1.062 39 K HN 0.550 nan 8.250 nan 0.000 0.465 40 S N 1.824 117.503 115.700 -0.035 0.000 3.298 40 S HA -0.056 4.414 4.470 -0.000 0.000 0.389 40 S C 1.229 175.827 174.600 -0.003 0.000 1.186 40 S CA 1.452 59.646 58.200 -0.010 0.000 1.034 40 S CB -0.739 62.467 63.200 0.009 0.000 0.735 40 S HN 0.892 nan 8.310 nan 0.000 0.510 41 G N 3.931 112.728 108.800 -0.003 0.000 2.729 41 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 41 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 41 G C 0.372 175.267 174.900 -0.007 0.000 1.252 41 G CA 0.103 45.202 45.100 -0.002 0.000 0.751 41 G HN 1.002 nan 8.290 nan 0.000 0.527 42 T N 2.820 117.370 114.554 -0.007 0.000 2.906 42 T HA 0.455 4.805 4.350 -0.000 0.000 0.320 42 T C 0.984 175.676 174.700 -0.014 0.000 1.088 42 T CA 0.693 62.790 62.100 -0.005 0.000 1.120 42 T CB 1.154 70.023 68.868 0.002 0.000 1.000 42 T HN 1.438 nan 8.240 nan 0.000 0.550 43 S N 2.432 118.124 115.700 -0.013 0.000 2.584 43 S HA 0.390 4.859 4.470 -0.000 0.000 0.273 43 S C -2.487 172.106 174.600 -0.012 0.000 1.311 43 S CA -1.448 56.735 58.200 -0.028 0.000 1.034 43 S CB 0.128 63.307 63.200 -0.035 0.000 0.939 43 S HN 0.374 nan 8.310 nan 0.000 0.513 44 P HA 0.106 nan 4.420 nan 0.000 0.272 44 P C -0.591 176.769 177.300 0.100 0.000 1.225 44 P CA 0.074 63.184 63.100 0.017 0.000 0.800 44 P CB 0.291 31.941 31.700 -0.083 0.000 0.894 45 K N 0.722 121.261 120.400 0.233 0.000 2.501 45 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 45 K C -0.920 176.057 176.600 0.628 0.000 0.934 45 K CA -0.845 55.660 56.287 0.363 0.000 0.797 45 K CB 1.375 34.101 32.500 0.378 0.000 1.270 45 K HN 0.284 nan 8.250 nan 0.000 0.431 46 I N 3.580 124.488 120.570 0.563 0.000 2.634 46 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 46 I C -0.365 176.030 176.117 0.464 0.000 1.124 46 I CA 0.698 62.247 61.300 0.415 0.000 1.417 46 I CB 0.592 38.727 38.000 0.226 0.000 1.396 46 I HN 0.877 nan 8.210 nan 0.000 0.571 47 W N 6.185 127.498 121.300 0.022 0.000 4.634 47 W HA 0.377 5.037 4.660 -0.000 0.000 0.188 47 W C -0.075 176.488 176.519 0.075 0.000 1.087 47 W CA 0.071 57.441 57.345 0.042 0.000 1.788 47 W CB 0.227 29.702 29.460 0.025 0.000 0.651 47 W HN 0.108 nan 8.180 nan 0.000 0.982 48 I N 1.585 122.375 120.570 0.366 0.000 2.466 48 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 48 I C -1.316 174.994 176.117 0.321 0.000 1.026 48 I CA -1.247 60.223 61.300 0.284 0.000 1.078 48 I CB 1.527 39.746 38.000 0.364 0.000 1.249 48 I HN -0.166 nan 8.210 nan 0.000 0.429 49 Y N 2.544 122.943 120.300 0.165 0.000 2.477 49 Y HA 0.525 5.075 4.550 -0.000 0.000 0.347 49 Y C -0.049 175.868 175.900 0.029 0.000 0.981 49 Y CA -1.398 56.825 58.100 0.205 0.000 1.033 49 Y CB 1.141 39.722 38.460 0.203 0.000 1.245 49 Y HN 0.691 nan 8.280 nan 0.000 0.455 50 E N 2.674 122.827 120.200 -0.079 0.000 2.271 50 E HA -0.285 4.065 4.350 -0.000 0.000 0.223 50 E C 0.449 177.154 176.600 0.175 0.000 1.223 50 E CA 0.741 57.061 56.400 -0.133 0.000 0.704 50 E CB -1.497 28.023 29.700 -0.301 0.000 1.194 50 E HN 0.930 nan 8.360 nan 0.000 0.375 51 S N -2.620 113.181 115.700 0.167 0.000 1.616 51 S HA -0.364 4.106 4.470 -0.000 0.000 0.237 51 S C 1.191 175.932 174.600 0.236 0.000 0.811 51 S CA 2.403 60.783 58.200 0.300 0.000 1.381 51 S CB -1.153 62.271 63.200 0.373 0.000 1.728 51 S HN 0.953 nan 8.310 nan 0.000 0.522 52 S N -0.544 115.207 115.700 0.085 0.000 2.661 52 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 52 S C -0.235 174.288 174.600 -0.128 0.000 1.075 52 S CA -0.498 57.709 58.200 0.011 0.000 1.251 52 S CB 0.315 63.535 63.200 0.033 0.000 1.167 52 S HN 0.452 nan 8.310 nan 0.000 0.648 53 K N 1.974 122.178 120.400 -0.328 0.000 2.378 53 K HA 0.333 4.653 4.320 -0.000 0.000 0.288 53 K C -1.103 175.116 176.600 -0.636 0.000 1.057 53 K CA -0.349 55.580 56.287 -0.596 0.000 0.971 53 K CB 0.516 32.390 32.500 -1.044 0.000 0.975 53 K HN 0.158 nan 8.250 nan 0.000 0.475 54 L N 3.057 124.110 121.223 -0.283 0.000 2.367 54 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 54 L C 0.816 177.673 176.870 -0.021 0.000 1.129 54 L CA 0.498 55.255 54.840 -0.139 0.000 0.839 54 L CB 0.669 42.671 42.059 -0.096 0.000 1.133 54 L HN 0.727 nan 8.230 nan 0.000 0.453 55 A N 2.809 125.658 122.820 0.048 0.000 2.433 55 A HA 0.350 4.670 4.320 -0.000 0.000 0.250 55 A C 0.581 178.133 177.584 -0.052 0.000 1.113 55 A CA 0.189 52.288 52.037 0.104 0.000 0.794 55 A CB -0.101 18.891 19.000 -0.015 0.000 1.067 55 A HN 0.795 nan 8.150 nan 0.000 0.510 56 S N -1.119 114.553 115.700 -0.048 0.000 2.601 56 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 56 S C 1.164 175.681 174.600 -0.138 0.000 1.305 56 S CA 0.383 58.540 58.200 -0.072 0.000 1.022 56 S CB 0.909 64.086 63.200 -0.037 0.000 0.940 56 S HN 2.603 nan 8.310 nan 0.000 0.525 57 G N 0.856 109.584 108.800 -0.120 0.000 2.347 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.247 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.247 57 G C 0.196 174.965 174.900 -0.219 0.000 1.037 57 G CA 0.058 45.082 45.100 -0.127 0.000 0.622 57 G HN 1.328 nan 8.290 nan 0.000 0.521 58 V N 3.576 123.250 119.914 -0.398 0.000 2.617 58 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 58 V C -1.127 174.824 176.094 -0.239 0.000 1.040 58 V CA -0.330 61.585 62.300 -0.642 0.000 1.149 58 V CB 0.794 32.114 31.823 -0.838 0.000 0.914 58 V HN 0.291 nan 8.190 nan 0.000 0.487 59 P HA 0.088 nan 4.420 nan 0.000 0.271 59 P C 0.642 178.033 177.300 0.152 0.000 1.216 59 P CA -0.138 63.038 63.100 0.127 0.000 0.776 59 P CB 0.910 32.773 31.700 0.273 0.000 0.881 60 V N 4.058 124.005 119.914 0.055 0.000 3.241 60 V HA -0.189 3.930 4.120 -0.000 0.000 0.269 60 V C 1.901 178.004 176.094 0.015 0.000 1.151 60 V CA 1.402 63.720 62.300 0.029 0.000 1.158 60 V CB -0.856 30.967 31.823 -0.000 0.000 0.764 60 V HN 0.461 nan 8.190 nan 0.000 0.508 61 R N -0.505 119.984 120.500 -0.018 0.000 2.081 61 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 61 R C 0.572 176.751 176.300 -0.202 0.000 1.131 61 R CA 1.074 57.080 56.100 -0.158 0.000 0.960 61 R CB -0.324 29.803 30.300 -0.288 0.000 0.856 61 R HN 0.505 nan 8.270 nan 0.000 0.436 62 F N 0.755 120.704 119.950 -0.002 0.000 2.506 62 F HA 0.036 4.563 4.527 -0.000 0.000 0.351 62 F C 0.926 176.692 175.800 -0.056 0.000 1.136 62 F CA 0.186 58.179 58.000 -0.011 0.000 1.298 62 F CB 0.797 39.856 39.000 0.100 0.000 1.145 62 F HN -0.012 nan 8.300 nan 0.000 0.593 63 S N 0.738 116.490 115.700 0.085 0.000 2.547 63 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 63 S C -0.898 173.662 174.600 -0.067 0.000 1.150 63 S CA -0.616 57.587 58.200 0.005 0.000 0.850 63 S CB 1.604 64.791 63.200 -0.021 0.000 1.118 63 S HN 1.049 nan 8.310 nan 0.000 0.461 64 G N 0.864 109.633 108.800 -0.051 0.000 2.590 64 G HA2 0.633 4.593 3.960 -0.000 0.000 0.310 64 G HA3 0.633 4.593 3.960 -0.000 0.000 0.310 64 G C -0.907 174.016 174.900 0.039 0.000 1.347 64 G CA -0.591 44.478 45.100 -0.052 0.000 0.963 64 G HN 0.796 nan 8.290 nan 0.000 0.494 65 S N -0.971 114.762 115.700 0.054 0.000 2.726 65 S HA 0.984 5.454 4.470 -0.000 0.000 0.308 65 S C 0.136 174.807 174.600 0.119 0.000 1.115 65 S CA -0.025 58.210 58.200 0.059 0.000 0.965 65 S CB 2.016 65.216 63.200 0.001 0.000 1.145 65 S HN 1.821 nan 8.310 nan 0.000 0.532 66 G N 0.167 108.943 108.800 -0.040 0.000 2.322 66 G HA2 0.415 4.375 3.960 -0.000 0.000 0.289 66 G HA3 0.415 4.375 3.960 -0.000 0.000 0.289 66 G C -1.344 173.116 174.900 -0.734 0.000 1.687 66 G CA -0.329 44.506 45.100 -0.442 0.000 0.944 66 G HN 0.800 nan 8.290 nan 0.000 0.718 67 S N 0.168 115.221 115.700 -1.079 0.000 2.548 67 S HA 0.792 5.262 4.470 -0.000 0.000 0.278 67 S C 1.008 175.342 174.600 -0.444 0.000 1.150 67 S CA 1.215 59.067 58.200 -0.581 0.000 0.907 67 S CB 1.035 64.077 63.200 -0.264 0.000 1.108 67 S HN 2.884 nan 8.310 nan 0.000 0.459 68 G N 3.533 112.261 108.800 -0.119 0.000 2.846 68 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.317 68 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.317 68 G C 1.046 176.070 174.900 0.207 0.000 1.210 68 G CA 1.504 46.620 45.100 0.027 0.000 0.972 68 G HN 1.741 nan 8.290 nan 0.000 0.567 69 T N -0.252 114.374 114.554 0.119 0.000 2.985 69 T HA 0.515 4.865 4.350 -0.000 0.000 0.254 69 T C 0.697 175.541 174.700 0.241 0.000 1.021 69 T CA 1.437 63.662 62.100 0.208 0.000 0.957 69 T CB -0.074 68.854 68.868 0.099 0.000 1.047 69 T HN 0.723 nan 8.240 nan 0.000 0.511 70 S N 1.360 117.080 115.700 0.034 0.000 2.456 70 S HA 0.727 5.197 4.470 -0.000 0.000 0.316 70 S C -1.708 172.787 174.600 -0.175 0.000 1.089 70 S CA -0.491 57.726 58.200 0.029 0.000 1.101 70 S CB 0.629 63.816 63.200 -0.023 0.000 0.995 70 S HN 0.419 nan 8.310 nan 0.000 0.468 71 Y N 0.555 120.941 120.300 0.143 0.000 2.588 71 Y HA 0.684 5.234 4.550 -0.000 0.000 0.343 71 Y C 0.193 176.291 175.900 0.331 0.000 1.065 71 Y CA -0.860 57.380 58.100 0.234 0.000 1.038 71 Y CB 2.052 40.680 38.460 0.281 0.000 1.297 71 Y HN 0.677 nan 8.280 nan 0.000 0.467 72 S N 1.649 117.610 115.700 0.435 0.000 2.547 72 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 72 S C -1.971 172.516 174.600 -0.189 0.000 1.150 72 S CA -0.879 57.424 58.200 0.173 0.000 0.850 72 S CB 1.579 64.817 63.200 0.062 0.000 1.118 72 S HN 0.841 nan 8.310 nan 0.000 0.461 73 L N -0.658 120.184 121.223 -0.635 0.000 2.333 73 L HA 1.020 5.360 4.340 -0.000 0.000 0.269 73 L C -0.606 176.056 176.870 -0.347 0.000 1.010 73 L CA -0.368 54.097 54.840 -0.626 0.000 0.818 73 L CB 1.286 42.707 42.059 -1.064 0.000 1.306 73 L HN 0.761 nan 8.230 nan 0.000 0.430 74 T N 3.202 117.623 114.554 -0.222 0.000 2.921 74 T HA 0.624 4.974 4.350 -0.000 0.000 0.297 74 T C -0.283 174.322 174.700 -0.158 0.000 1.013 74 T CA -0.213 61.789 62.100 -0.164 0.000 0.990 74 T CB 1.089 69.885 68.868 -0.120 0.000 1.023 74 T HN 0.599 nan 8.240 nan 0.000 0.447 75 I N 2.599 123.041 120.570 -0.213 0.000 2.371 75 I HA 0.210 4.379 4.170 -0.000 0.000 0.290 75 I C 1.784 177.756 176.117 -0.241 0.000 1.028 75 I CA -0.367 60.725 61.300 -0.346 0.000 1.345 75 I CB 1.551 39.294 38.000 -0.429 0.000 1.407 75 I HN 0.725 nan 8.210 nan 0.000 0.501 76 S N 5.027 120.587 115.700 -0.234 0.000 2.344 76 S HA -0.133 4.337 4.470 -0.000 0.000 0.217 76 S C 0.989 175.504 174.600 -0.142 0.000 1.033 76 S CA 1.474 59.581 58.200 -0.155 0.000 1.017 76 S CB 0.005 63.127 63.200 -0.131 0.000 0.941 76 S HN 0.791 nan 8.310 nan 0.000 0.430 77 S N 1.315 116.917 115.700 -0.163 0.000 2.653 77 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 77 S C -0.364 174.151 174.600 -0.141 0.000 1.221 77 S CA -0.796 57.329 58.200 -0.125 0.000 1.149 77 S CB 0.671 63.815 63.200 -0.092 0.000 1.029 77 S HN 0.526 nan 8.310 nan 0.000 0.481 78 M N 3.166 122.689 119.600 -0.127 0.000 2.199 78 M HA 0.149 4.629 4.480 -0.000 0.000 0.346 78 M C -0.219 176.036 176.300 -0.074 0.000 1.120 78 M CA 1.411 56.647 55.300 -0.106 0.000 0.932 78 M CB -0.765 31.794 32.600 -0.067 0.000 1.724 78 M HN 0.841 nan 8.290 nan 0.000 0.465 79 E N 2.131 122.304 120.200 -0.046 0.000 2.412 79 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 79 E C 0.137 176.756 176.600 0.030 0.000 0.984 79 E CA -0.227 56.166 56.400 -0.011 0.000 0.788 79 E CB 1.312 31.007 29.700 -0.008 0.000 1.277 79 E HN 0.736 nan 8.360 nan 0.000 0.455 80 A N 1.547 124.380 122.820 0.022 0.000 1.948 80 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 80 A C 1.681 179.305 177.584 0.067 0.000 1.177 80 A CA 2.239 54.292 52.037 0.026 0.000 0.636 80 A CB -0.716 18.286 19.000 0.004 0.000 0.815 80 A HN 0.731 nan 8.150 nan 0.000 0.449 81 E N -0.533 119.726 120.200 0.098 0.000 2.478 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 81 E C 0.076 176.808 176.600 0.220 0.000 1.046 81 E CA 1.017 57.504 56.400 0.144 0.000 0.870 81 E CB -0.296 29.501 29.700 0.162 0.000 0.818 81 E HN 0.481 nan 8.360 nan 0.000 0.527 82 D N 1.066 121.608 120.400 0.237 0.000 2.340 82 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 82 D C -0.012 176.452 176.300 0.274 0.000 1.039 82 D CA 0.124 54.340 54.000 0.361 0.000 0.866 82 D CB 0.409 41.393 40.800 0.306 0.000 0.913 82 D HN 0.015 nan 8.370 nan 0.000 0.523 83 V N 1.174 121.181 119.914 0.155 0.000 2.421 83 V HA 0.489 4.609 4.120 -0.000 0.000 0.271 83 V C 0.582 176.698 176.094 0.037 0.000 1.031 83 V CA 0.142 62.505 62.300 0.106 0.000 1.032 83 V CB -0.112 31.752 31.823 0.069 0.000 1.009 83 V HN 0.285 nan 8.190 nan 0.000 0.477 84 A N 4.559 127.380 122.820 0.002 0.000 2.361 84 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 84 A C -0.407 177.012 177.584 -0.274 0.000 1.036 84 A CA -0.636 51.280 52.037 -0.201 0.000 0.589 84 A CB 0.806 19.554 19.000 -0.420 0.000 1.418 84 A HN 0.497 nan 8.150 nan 0.000 0.539 85 T N 0.670 114.969 114.554 -0.424 0.000 2.875 85 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 85 T C -1.374 172.866 174.700 -0.767 0.000 0.995 85 T CA 0.372 62.201 62.100 -0.451 0.000 1.060 85 T CB 0.408 69.014 68.868 -0.437 0.000 0.967 85 T HN 0.374 nan 8.240 nan 0.000 0.476 86 Y N 1.339 121.417 120.300 -0.371 0.000 2.338 86 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 86 Y C -0.731 175.107 175.900 -0.104 0.000 0.968 86 Y CA -1.069 56.919 58.100 -0.185 0.000 1.123 86 Y CB 1.122 39.570 38.460 -0.020 0.000 1.165 86 Y HN 0.578 nan 8.280 nan 0.000 0.452 87 Y N 1.798 122.335 120.300 0.394 0.000 2.420 87 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 87 Y C 0.231 176.336 175.900 0.340 0.000 1.094 87 Y CA -1.581 56.734 58.100 0.358 0.000 1.126 87 Y CB 1.286 39.936 38.460 0.317 0.000 1.217 87 Y HN 0.681 nan 8.280 nan 0.000 0.462 88 c N 1.580 120.302 118.600 0.204 0.000 2.355 88 c HA 0.759 5.329 4.570 -0.000 0.000 0.332 88 c C -0.526 173.485 174.090 -0.133 0.000 1.255 88 c CA -0.827 55.272 56.329 -0.383 0.000 1.792 88 c CB 0.688 42.557 42.510 -1.068 0.000 2.300 88 c HN 0.914 nan 8.230 nan 0.000 0.515 89 Q N 1.903 121.587 119.800 -0.193 0.000 2.342 89 Q HA 0.589 4.929 4.340 -0.000 0.000 0.267 89 Q C -0.800 175.102 176.000 -0.163 0.000 1.038 89 Q CA -0.184 55.479 55.803 -0.234 0.000 0.832 89 Q CB 1.815 30.447 28.738 -0.178 0.000 1.323 89 Q HN 0.918 nan 8.270 nan 0.000 0.448 90 Q N 2.260 121.971 119.800 -0.148 0.000 2.257 90 Q HA 0.277 4.617 4.340 -0.000 0.000 0.262 90 Q C -0.554 175.536 176.000 0.151 0.000 0.997 90 Q CA -0.511 55.257 55.803 -0.058 0.000 0.873 90 Q CB 1.313 29.979 28.738 -0.120 0.000 1.312 90 Q HN 0.908 nan 8.270 nan 0.000 0.450 91 W N 1.451 122.733 121.300 -0.030 0.000 3.231 91 W HA 0.093 4.753 4.660 -0.000 0.000 0.234 91 W C 0.318 176.862 176.519 0.041 0.000 1.099 91 W CA 0.552 57.923 57.345 0.044 0.000 1.467 91 W CB 0.611 30.180 29.460 0.180 0.000 0.800 91 W HN 0.737 nan 8.180 nan 0.000 0.739 92 S N 1.265 116.914 115.700 -0.086 0.000 2.440 92 S HA -0.103 4.367 4.470 -0.000 0.000 0.240 92 S C 0.800 175.242 174.600 -0.263 0.000 1.014 92 S CA 1.210 59.308 58.200 -0.170 0.000 0.980 92 S CB -0.181 62.992 63.200 -0.045 0.000 0.775 92 S HN 0.068 nan 8.310 nan 0.000 0.499 93 S N -0.827 114.722 115.700 -0.251 0.000 2.704 93 S HA 0.469 4.939 4.470 -0.000 0.000 0.296 93 S C -1.063 173.427 174.600 -0.183 0.000 1.138 93 S CA -0.763 57.324 58.200 -0.188 0.000 0.875 93 S CB 1.559 64.700 63.200 -0.098 0.000 1.151 93 S HN 0.402 nan 8.310 nan 0.000 0.500 94 H N 1.390 120.347 119.070 -0.188 0.000 2.529 94 H HA 0.531 5.087 4.556 -0.000 0.000 0.348 94 H C -2.584 172.693 175.328 -0.085 0.000 1.079 94 H CA -1.696 54.264 56.048 -0.147 0.000 1.198 94 H CB 1.433 31.109 29.762 -0.144 0.000 1.521 94 H HN 0.384 nan 8.280 nan 0.000 0.514 95 P HA 0.195 nan 4.420 nan 0.000 0.279 95 P C -0.159 176.917 177.300 -0.374 0.000 1.282 95 P CA -0.715 61.961 63.100 -0.707 0.000 0.788 95 P CB 1.069 32.532 31.700 -0.394 0.000 1.139 96 L N 0.055 121.092 121.223 -0.310 0.000 2.380 96 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 96 L C 0.181 176.953 176.870 -0.163 0.000 1.138 96 L CA 0.071 54.822 54.840 -0.148 0.000 0.832 96 L CB 0.035 42.069 42.059 -0.041 0.000 1.124 96 L HN 0.371 nan 8.230 nan 0.000 0.454 97 T N 1.355 115.789 114.554 -0.200 0.000 2.863 97 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 97 T C -0.566 173.961 174.700 -0.288 0.000 1.009 97 T CA -0.491 61.517 62.100 -0.153 0.000 0.989 97 T CB 1.578 70.395 68.868 -0.086 0.000 1.004 97 T HN 0.110 nan 8.240 nan 0.000 0.455 98 F N 0.448 120.379 119.950 -0.032 0.000 2.541 98 F HA 0.711 5.237 4.527 -0.000 0.000 0.331 98 F C 1.151 176.953 175.800 0.003 0.000 1.057 98 F CA -0.577 57.410 58.000 -0.023 0.000 0.975 98 F CB 1.382 40.320 39.000 -0.103 0.000 1.246 98 F HN 0.779 nan 8.300 nan 0.000 0.484 99 G N -0.200 108.765 108.800 0.276 0.000 2.535 99 G HA2 0.469 4.429 3.960 -0.000 0.000 0.303 99 G HA3 0.469 4.429 3.960 -0.000 0.000 0.303 99 G C 0.481 175.558 174.900 0.294 0.000 1.237 99 G CA -0.191 45.042 45.100 0.222 0.000 0.986 99 G HN 0.836 nan 8.290 nan 0.000 0.494 100 A N -1.419 121.546 122.820 0.241 0.000 1.968 100 A HA 0.519 4.839 4.320 -0.000 0.000 0.217 100 A C 1.463 179.276 177.584 0.383 0.000 1.169 100 A CA 1.725 53.907 52.037 0.241 0.000 0.638 100 A CB -0.790 18.299 19.000 0.149 0.000 0.812 100 A HN 2.529 nan 8.150 nan 0.000 0.446 101 G N -2.788 106.194 108.800 0.305 0.000 2.640 101 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 101 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 101 G C -0.560 174.350 174.900 0.015 0.000 1.229 101 G CA -0.349 44.761 45.100 0.016 0.000 0.796 101 G HN 0.524 nan 8.290 nan 0.000 0.654 102 T N 3.648 118.204 114.554 0.003 0.000 2.772 102 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 102 T C 0.205 174.928 174.700 0.038 0.000 0.994 102 T CA -0.770 61.368 62.100 0.063 0.000 0.951 102 T CB 0.998 69.945 68.868 0.131 0.000 0.933 102 T HN 0.541 nan 8.240 nan 0.000 0.447 103 K N 3.163 123.575 120.400 0.021 0.000 2.339 103 K HA 0.334 4.654 4.320 -0.000 0.000 0.286 103 K C -0.491 176.153 176.600 0.073 0.000 1.050 103 K CA -0.683 55.616 56.287 0.021 0.000 0.956 103 K CB 0.923 33.431 32.500 0.012 0.000 0.990 103 K HN 0.362 nan 8.250 nan 0.000 0.475 104 L N 2.637 123.924 121.223 0.106 0.000 2.298 104 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 104 L C -0.512 176.426 176.870 0.112 0.000 1.013 104 L CA 0.032 54.949 54.840 0.128 0.000 0.824 104 L CB 1.068 43.252 42.059 0.208 0.000 1.221 104 L HN 0.537 nan 8.230 nan 0.000 0.418 105 E N 3.858 124.123 120.200 0.108 0.000 2.195 105 E HA 0.332 4.682 4.350 -0.000 0.000 0.271 105 E C -1.287 175.373 176.600 0.099 0.000 0.923 105 E CA -1.131 55.346 56.400 0.128 0.000 0.790 105 E CB 2.437 32.250 29.700 0.188 0.000 1.155 105 E HN 0.429 nan 8.360 nan 0.000 0.402 106 L N 3.354 124.614 121.223 0.062 0.000 2.369 106 L HA 0.092 4.432 4.340 -0.000 0.000 0.279 106 L C 0.019 176.865 176.870 -0.040 0.000 1.108 106 L CA 0.338 55.174 54.840 -0.006 0.000 0.852 106 L CB 0.148 42.173 42.059 -0.057 0.000 1.169 106 L HN 0.368 nan 8.230 nan 0.000 0.452 107 K N 6.530 126.923 120.400 -0.012 0.000 2.127 107 K HA 0.183 4.503 4.320 -0.000 0.000 0.261 107 K C 0.372 176.839 176.600 -0.221 0.000 1.129 107 K CA -0.382 55.908 56.287 0.004 0.000 0.993 107 K CB 0.062 32.617 32.500 0.093 0.000 1.410 107 K HN 0.794 nan 8.250 nan 0.000 0.380 108 R N 1.908 122.024 120.500 -0.639 0.000 2.596 108 R HA 0.559 4.898 4.340 -0.000 0.000 0.216 108 R C -0.273 175.770 176.300 -0.429 0.000 1.348 108 R CA -0.782 55.011 56.100 -0.512 0.000 1.009 108 R CB 0.135 30.110 30.300 -0.541 0.000 1.947 108 R HN 0.288 nan 8.270 nan 0.000 0.526 109 A N 0.585 123.236 122.820 -0.281 0.000 2.257 109 A HA 0.295 4.615 4.320 -0.000 0.000 0.289 109 A C -0.664 176.899 177.584 -0.035 0.000 1.095 109 A CA -0.738 51.233 52.037 -0.110 0.000 0.836 109 A CB 0.204 19.168 19.000 -0.059 0.000 1.111 109 A HN 0.744 nan 8.150 nan 0.000 0.497 110 D N -0.508 119.954 120.400 0.103 0.000 2.393 110 D HA 0.584 5.224 4.640 -0.000 0.000 0.246 110 D C 0.056 176.456 176.300 0.166 0.000 1.275 110 D CA 1.023 55.150 54.000 0.212 0.000 0.979 110 D CB 0.914 41.801 40.800 0.144 0.000 1.101 110 D HN 0.850 nan 8.370 nan 0.000 0.505 111 A N -0.800 122.161 122.820 0.235 0.000 2.594 111 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 111 A C -1.240 176.503 177.584 0.265 0.000 1.061 111 A CA -0.522 51.638 52.037 0.205 0.000 0.689 111 A CB 1.103 20.215 19.000 0.186 0.000 1.280 111 A HN 0.513 nan 8.150 nan 0.000 0.406 112 A N 3.093 126.026 122.820 0.190 0.000 2.404 112 A HA 0.634 4.954 4.320 -0.000 0.000 0.273 112 A C -2.229 175.470 177.584 0.192 0.000 1.144 112 A CA -1.298 50.843 52.037 0.173 0.000 0.806 112 A CB -0.542 18.520 19.000 0.103 0.000 1.080 112 A HN 0.502 nan 8.150 nan 0.000 0.509 113 P HA 0.014 nan 4.420 nan 0.000 0.257 113 P C -0.214 177.116 177.300 0.051 0.000 1.227 113 P CA 0.449 63.577 63.100 0.047 0.000 0.981 113 P CB -0.407 31.135 31.700 -0.263 0.000 1.044 114 T N 3.551 118.174 114.554 0.114 0.000 3.121 114 T HA 0.117 4.467 4.350 -0.000 0.000 0.256 114 T C 0.863 175.604 174.700 0.068 0.000 0.942 114 T CA -0.136 62.014 62.100 0.083 0.000 1.158 114 T CB -0.534 68.392 68.868 0.098 0.000 0.963 114 T HN 0.101 nan 8.240 nan 0.000 0.660 115 V N 3.567 123.492 119.914 0.019 0.000 2.715 115 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 115 V C 0.570 176.676 176.094 0.020 0.000 1.054 115 V CA 0.085 62.386 62.300 0.002 0.000 1.077 115 V CB 1.239 33.023 31.823 -0.065 0.000 0.972 115 V HN 0.888 nan 8.190 nan 0.000 0.484 116 S N 3.835 119.574 115.700 0.065 0.000 2.685 116 S HA 0.809 5.279 4.470 -0.000 0.000 0.282 116 S C -0.731 173.903 174.600 0.057 0.000 1.159 116 S CA -0.547 57.665 58.200 0.021 0.000 0.833 116 S CB 2.276 65.499 63.200 0.039 0.000 1.151 116 S HN 0.634 nan 8.310 nan 0.000 0.485 117 I N 0.370 120.858 120.570 -0.137 0.000 3.093 117 I HA 0.643 4.813 4.170 -0.000 0.000 0.308 117 I C -2.213 173.708 176.117 -0.326 0.000 1.303 117 I CA -0.884 60.420 61.300 0.007 0.000 0.975 117 I CB 1.803 39.829 38.000 0.044 0.000 1.286 117 I HN 0.652 nan 8.210 nan 0.000 0.459 118 F N 4.274 124.362 119.950 0.230 0.000 2.585 118 F HA 0.514 5.041 4.527 -0.000 0.000 0.319 118 F C -2.330 173.543 175.800 0.123 0.000 1.165 118 F CA -1.648 56.453 58.000 0.169 0.000 0.949 118 F CB 1.292 40.410 39.000 0.196 0.000 1.218 118 F HN 0.144 nan 8.300 nan 0.000 0.453 119 P HA 0.199 nan 4.420 nan 0.000 0.269 119 P C -2.544 174.828 177.300 0.120 0.000 1.215 119 P CA -1.101 62.092 63.100 0.154 0.000 0.780 119 P CB -0.021 31.755 31.700 0.128 0.000 0.898 120 P HA -0.001 nan 4.420 nan 0.000 0.256 120 P C -0.278 177.023 177.300 0.002 0.000 1.189 120 P CA 0.223 63.330 63.100 0.011 0.000 0.808 120 P CB -0.341 31.342 31.700 -0.029 0.000 0.793 121 S N 1.817 117.527 115.700 0.017 0.000 2.546 121 S HA -0.017 4.453 4.470 -0.000 0.000 0.290 121 S C 1.561 176.150 174.600 -0.019 0.000 1.262 121 S CA 0.024 58.227 58.200 0.006 0.000 1.083 121 S CB 0.157 63.361 63.200 0.007 0.000 0.859 121 S HN 0.512 nan 8.310 nan 0.000 0.495 122 S N 2.395 118.078 115.700 -0.028 0.000 2.413 122 S HA -0.314 4.156 4.470 -0.000 0.000 0.237 122 S C 1.425 176.005 174.600 -0.032 0.000 1.044 122 S CA 1.501 59.676 58.200 -0.041 0.000 1.024 122 S CB -0.749 62.428 63.200 -0.038 0.000 0.829 122 S HN 0.768 nan 8.310 nan 0.000 0.475 123 E N 1.281 121.468 120.200 -0.023 0.000 2.113 123 E HA -0.252 4.098 4.350 -0.000 0.000 0.210 123 E C 2.172 178.759 176.600 -0.022 0.000 1.040 123 E CA 2.098 58.486 56.400 -0.020 0.000 0.847 123 E CB -0.363 29.327 29.700 -0.017 0.000 0.755 123 E HN 0.818 nan 8.360 nan 0.000 0.459 124 Q N -0.744 119.041 119.800 -0.024 0.000 2.402 124 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 124 Q C 1.600 177.584 176.000 -0.026 0.000 0.919 124 Q CA -0.051 55.737 55.803 -0.024 0.000 0.923 124 Q CB 0.211 28.934 28.738 -0.025 0.000 1.048 124 Q HN 0.285 nan 8.270 nan 0.000 0.515 125 L N 0.311 121.513 121.223 -0.035 0.000 2.642 125 L HA -0.122 4.218 4.340 -0.000 0.000 0.236 125 L C 1.753 178.606 176.870 -0.029 0.000 1.169 125 L CA 0.690 55.506 54.840 -0.040 0.000 0.851 125 L CB -0.293 41.723 42.059 -0.071 0.000 0.968 125 L HN 0.221 nan 8.230 nan 0.000 0.453 126 T N -1.331 113.209 114.554 -0.023 0.000 2.812 126 T HA -0.086 4.263 4.350 -0.000 0.000 0.264 126 T C 1.611 176.305 174.700 -0.011 0.000 1.042 126 T CA 1.538 63.628 62.100 -0.017 0.000 1.140 126 T CB -0.017 68.842 68.868 -0.016 0.000 0.870 126 T HN 0.495 nan 8.240 nan 0.000 0.445 127 S N -0.025 115.669 115.700 -0.011 0.000 2.741 127 S HA 0.527 4.997 4.470 -0.000 0.000 0.247 127 S C 1.030 175.626 174.600 -0.006 0.000 1.050 127 S CA 0.027 58.222 58.200 -0.007 0.000 1.025 127 S CB 0.321 63.516 63.200 -0.008 0.000 0.897 127 S HN 0.689 nan 8.310 nan 0.000 0.508 128 G N -0.070 108.728 108.800 -0.005 0.000 2.303 128 G HA2 0.112 4.072 3.960 -0.000 0.000 0.260 128 G HA3 0.112 4.072 3.960 -0.000 0.000 0.260 128 G C 0.119 175.015 174.900 -0.007 0.000 1.106 128 G CA -0.456 44.644 45.100 -0.000 0.000 0.900 128 G HN 1.256 nan 8.290 nan 0.000 0.495 129 G N -0.925 107.867 108.800 -0.013 0.000 2.702 129 G HA2 1.060 5.020 3.960 -0.000 0.000 0.295 129 G HA3 1.060 5.020 3.960 -0.000 0.000 0.295 129 G C -0.275 174.608 174.900 -0.028 0.000 1.446 129 G CA 0.526 45.614 45.100 -0.022 0.000 0.983 129 G HN 1.875 nan 8.290 nan 0.000 0.520 130 A N 1.310 124.108 122.820 -0.037 0.000 2.597 130 A HA 0.912 5.232 4.320 -0.000 0.000 0.292 130 A C -0.689 176.845 177.584 -0.085 0.000 1.057 130 A CA -0.616 51.391 52.037 -0.050 0.000 0.674 130 A CB 1.448 20.429 19.000 -0.032 0.000 1.278 130 A HN 1.435 nan 8.150 nan 0.000 0.416 131 S N -0.425 115.205 115.700 -0.116 0.000 2.586 131 S HA 0.429 4.899 4.470 -0.000 0.000 0.296 131 S C -0.908 173.559 174.600 -0.222 0.000 1.120 131 S CA -0.513 57.569 58.200 -0.198 0.000 0.927 131 S CB 1.439 64.525 63.200 -0.190 0.000 1.114 131 S HN 1.197 nan 8.310 nan 0.000 0.453 132 V N 3.085 122.786 119.914 -0.356 0.000 2.686 132 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 132 V C -0.167 175.781 176.094 -0.244 0.000 1.055 132 V CA -0.169 61.964 62.300 -0.279 0.000 1.050 132 V CB 1.298 32.906 31.823 -0.358 0.000 0.984 132 V HN 0.663 nan 8.190 nan 0.000 0.482 133 V N 4.092 124.045 119.914 0.065 0.000 2.482 133 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 133 V C -0.136 176.046 176.094 0.145 0.000 1.026 133 V CA -0.519 61.828 62.300 0.079 0.000 0.856 133 V CB 1.575 33.365 31.823 -0.054 0.000 1.001 133 V HN 1.001 nan 8.190 nan 0.000 0.424 134 c N 4.944 123.634 118.600 0.149 0.000 2.351 134 c HA 0.821 5.391 4.570 -0.000 0.000 0.359 134 c C -0.463 173.370 174.090 -0.429 0.000 1.193 134 c CA -0.315 55.957 56.329 -0.095 0.000 2.270 134 c CB 0.662 42.947 42.510 -0.376 0.000 2.369 134 c HN 0.743 nan 8.230 nan 0.000 0.553 135 F N 2.364 122.361 119.950 0.078 0.000 2.578 135 F HA 0.620 5.147 4.527 -0.000 0.000 0.311 135 F C -0.520 175.300 175.800 0.034 0.000 1.094 135 F CA -0.639 57.416 58.000 0.092 0.000 0.923 135 F CB 1.365 40.494 39.000 0.214 0.000 1.230 135 F HN 0.125 nan 8.300 nan 0.000 0.450 136 L N 3.525 124.883 121.223 0.226 0.000 2.481 136 L HA 0.391 4.731 4.340 -0.000 0.000 0.255 136 L C -0.492 176.590 176.870 0.353 0.000 1.192 136 L CA -0.362 54.555 54.840 0.129 0.000 0.924 136 L CB 0.382 42.368 42.059 -0.120 0.000 1.179 136 L HN 0.449 nan 8.230 nan 0.000 0.491 137 N N 0.508 119.402 118.700 0.322 0.000 2.374 137 N HA 0.227 4.967 4.740 -0.000 0.000 0.284 137 N C -0.210 175.538 175.510 0.396 0.000 1.280 137 N CA -0.625 52.619 53.050 0.323 0.000 0.963 137 N CB 0.067 38.672 38.487 0.197 0.000 1.141 137 N HN 0.380 nan 8.380 nan 0.000 0.565 138 N N -0.043 118.784 118.700 0.211 0.000 1.982 138 N HA -0.143 4.597 4.740 -0.000 0.000 0.354 138 N C -1.377 174.291 175.510 0.264 0.000 1.170 138 N CA 0.792 53.924 53.050 0.137 0.000 0.800 138 N CB -1.191 37.356 38.487 0.100 0.000 1.027 138 N HN 0.470 nan 8.380 nan 0.000 0.549 139 F N -0.453 119.581 119.950 0.140 0.000 2.672 139 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 139 F C -1.578 174.369 175.800 0.245 0.000 1.113 139 F CA -1.454 56.651 58.000 0.174 0.000 0.996 139 F CB 1.086 40.153 39.000 0.112 0.000 1.286 139 F HN 0.199 nan 8.300 nan 0.000 0.441 140 Y N 4.252 124.742 120.300 0.317 0.000 2.534 140 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 140 Y C -2.780 173.376 175.900 0.426 0.000 1.031 140 Y CA -2.182 56.049 58.100 0.218 0.000 1.022 140 Y CB 2.956 41.386 38.460 -0.049 0.000 1.292 140 Y HN 0.528 nan 8.280 nan 0.000 0.459 141 P HA 0.091 nan 4.420 nan 0.000 0.302 141 P C -0.198 177.133 177.300 0.052 0.000 1.301 141 P CA 0.038 62.700 63.100 -0.729 0.000 0.745 141 P CB 1.218 32.686 31.700 -0.387 0.000 1.331 142 K N -0.699 119.755 120.400 0.091 0.000 2.062 142 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 142 K C 0.658 177.408 176.600 0.251 0.000 1.051 142 K CA 0.592 57.025 56.287 0.243 0.000 0.941 142 K CB -0.512 31.953 32.500 -0.060 0.000 0.719 142 K HN 0.326 nan 8.250 nan 0.000 0.440 143 D N 1.445 121.941 120.400 0.159 0.000 2.581 143 D HA -0.066 4.574 4.640 -0.000 0.000 0.238 143 D C -0.700 175.711 176.300 0.184 0.000 1.145 143 D CA 0.902 54.987 54.000 0.141 0.000 0.866 143 D CB 0.170 41.036 40.800 0.110 0.000 1.151 143 D HN 0.303 nan 8.370 nan 0.000 0.500 144 I N 3.204 123.851 120.570 0.129 0.000 2.731 144 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 144 I C -1.610 174.552 176.117 0.075 0.000 1.421 144 I CA -0.727 60.592 61.300 0.031 0.000 1.071 144 I CB 1.217 39.099 38.000 -0.197 0.000 1.375 144 I HN 0.142 nan 8.210 nan 0.000 0.425 145 N N 6.483 125.203 118.700 0.033 0.000 2.434 145 N HA 0.456 5.196 4.740 -0.000 0.000 0.272 145 N C -0.955 174.530 175.510 -0.040 0.000 1.040 145 N CA -0.184 52.885 53.050 0.032 0.000 0.956 145 N CB 2.418 40.920 38.487 0.026 0.000 1.108 145 N HN 0.274 nan 8.380 nan 0.000 0.481 146 V N 2.337 122.225 119.914 -0.043 0.000 2.628 146 V HA 0.490 4.609 4.120 -0.000 0.000 0.306 146 V C 0.124 176.138 176.094 -0.134 0.000 1.045 146 V CA -0.646 61.562 62.300 -0.153 0.000 0.905 146 V CB 2.136 33.833 31.823 -0.210 0.000 0.997 146 V HN 0.549 nan 8.190 nan 0.000 0.436 147 K N 2.450 122.700 120.400 -0.249 0.000 2.527 147 K HA 0.539 4.859 4.320 -0.000 0.000 0.260 147 K C -2.160 174.251 176.600 -0.315 0.000 0.937 147 K CA -0.618 55.577 56.287 -0.154 0.000 0.826 147 K CB 2.239 34.703 32.500 -0.060 0.000 1.359 147 K HN 0.590 nan 8.250 nan 0.000 0.434 148 W N 1.652 122.929 121.300 -0.040 0.000 2.762 148 W HA 0.557 5.217 4.660 -0.000 0.000 0.355 148 W C -0.727 175.779 176.519 -0.023 0.000 1.124 148 W CA -0.631 56.695 57.345 -0.032 0.000 1.141 148 W CB 1.347 30.782 29.460 -0.041 0.000 1.432 148 W HN 0.263 nan 8.180 nan 0.000 0.586 149 K N 1.633 122.173 120.400 0.234 0.000 2.553 149 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 149 K C -1.003 175.631 176.600 0.056 0.000 0.953 149 K CA -0.771 55.580 56.287 0.107 0.000 0.800 149 K CB 2.127 34.658 32.500 0.053 0.000 1.243 149 K HN 0.366 nan 8.250 nan 0.000 0.435 150 I N 3.057 123.621 120.570 -0.010 0.000 2.268 150 I HA 0.007 4.177 4.170 -0.000 0.000 0.298 150 I C -0.742 175.256 176.117 -0.198 0.000 1.185 150 I CA -0.087 61.121 61.300 -0.153 0.000 1.548 150 I CB -0.874 37.046 38.000 -0.134 0.000 1.492 150 I HN 0.634 nan 8.210 nan 0.000 0.711 151 D N 4.414 124.710 120.400 -0.174 0.000 2.737 151 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 151 D C 1.116 177.399 176.300 -0.029 0.000 1.157 151 D CA 1.550 55.494 54.000 -0.092 0.000 0.694 151 D CB -1.222 39.548 40.800 -0.050 0.000 1.021 151 D HN 0.981 nan 8.370 nan 0.000 0.420 152 G N -1.410 107.380 108.800 -0.016 0.000 2.195 152 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 152 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 152 G C 0.368 175.272 174.900 0.007 0.000 0.984 152 G CA 0.166 45.266 45.100 0.000 0.000 0.633 152 G HN 0.683 nan 8.290 nan 0.000 0.525 153 S N 1.963 117.665 115.700 0.003 0.000 2.423 153 S HA 0.465 4.934 4.470 -0.000 0.000 0.317 153 S C 0.230 174.846 174.600 0.027 0.000 1.065 153 S CA -0.283 57.925 58.200 0.014 0.000 1.111 153 S CB 0.978 64.185 63.200 0.011 0.000 0.968 153 S HN 0.609 nan 8.310 nan 0.000 0.474 154 E N 2.648 122.868 120.200 0.033 0.000 2.491 154 E HA -0.009 4.341 4.350 -0.000 0.000 0.250 154 E C -0.077 176.555 176.600 0.053 0.000 1.061 154 E CA 0.047 56.476 56.400 0.049 0.000 0.942 154 E CB 0.331 30.055 29.700 0.040 0.000 0.957 154 E HN 0.374 nan 8.360 nan 0.000 0.480 155 R N 2.929 123.474 120.500 0.076 0.000 2.255 155 R HA 0.049 4.389 4.340 -0.000 0.000 0.326 155 R C 0.356 176.692 176.300 0.061 0.000 0.986 155 R CA -0.149 55.982 56.100 0.052 0.000 0.847 155 R CB 1.015 31.333 30.300 0.031 0.000 1.111 155 R HN 0.764 nan 8.270 nan 0.000 0.452 156 Q N 2.620 122.441 119.800 0.034 0.000 2.288 156 Q HA 0.160 4.500 4.340 -0.000 0.000 0.256 156 Q C -0.498 175.506 176.000 0.007 0.000 0.835 156 Q CA -0.140 55.685 55.803 0.037 0.000 0.958 156 Q CB 0.732 29.496 28.738 0.044 0.000 1.125 156 Q HN 0.520 nan 8.270 nan 0.000 0.513 157 N N 1.192 119.887 118.700 -0.007 0.000 2.421 157 N HA 0.191 4.930 4.740 -0.000 0.000 0.260 157 N C -0.059 175.422 175.510 -0.048 0.000 1.173 157 N CA 1.194 54.233 53.050 -0.019 0.000 0.960 157 N CB 0.790 39.270 38.487 -0.012 0.000 1.273 157 N HN 0.474 nan 8.380 nan 0.000 0.497 158 G N 0.522 109.290 108.800 -0.054 0.000 2.181 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.152 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.152 158 G C -0.632 174.190 174.900 -0.131 0.000 1.026 158 G CA -0.501 44.546 45.100 -0.088 0.000 0.699 158 G HN 0.382 nan 8.290 nan 0.000 0.497 159 V N 1.199 121.061 119.914 -0.088 0.000 2.357 159 V HA 0.656 4.776 4.120 -0.000 0.000 0.281 159 V C 0.284 176.361 176.094 -0.029 0.000 1.015 159 V CA -0.630 61.617 62.300 -0.087 0.000 0.827 159 V CB 1.577 33.387 31.823 -0.021 0.000 1.018 159 V HN 0.330 nan 8.190 nan 0.000 0.432 160 L N 4.822 126.014 121.223 -0.053 0.000 2.362 160 L HA 0.677 5.017 4.340 -0.000 0.000 0.271 160 L C -0.387 176.429 176.870 -0.091 0.000 1.002 160 L CA -0.493 54.326 54.840 -0.036 0.000 0.818 160 L CB 2.365 44.411 42.059 -0.022 0.000 1.298 160 L HN 0.563 nan 8.230 nan 0.000 0.420 161 N N 0.668 119.274 118.700 -0.157 0.000 2.432 161 N HA 0.357 5.097 4.740 -0.000 0.000 0.292 161 N C -0.990 174.321 175.510 -0.332 0.000 1.193 161 N CA -0.516 52.301 53.050 -0.389 0.000 0.878 161 N CB 2.080 40.043 38.487 -0.873 0.000 1.252 161 N HN 0.315 nan 8.380 nan 0.000 0.520 162 S N 0.667 116.140 115.700 -0.379 0.000 2.395 162 S HA 0.274 4.744 4.470 -0.000 0.000 0.207 162 S C -1.200 173.322 174.600 -0.130 0.000 1.454 162 S CA -0.741 57.373 58.200 -0.143 0.000 1.211 162 S CB -0.049 63.118 63.200 -0.055 0.000 1.093 162 S HN 0.355 nan 8.310 nan 0.000 0.472 163 W N 4.453 125.760 121.300 0.011 0.000 2.419 163 W HA 0.200 4.860 4.660 -0.000 0.000 0.312 163 W C 1.209 177.706 176.519 -0.038 0.000 1.323 163 W CA -0.477 56.859 57.345 -0.015 0.000 1.293 163 W CB 0.666 30.094 29.460 -0.054 0.000 1.324 163 W HN 0.630 nan 8.180 nan 0.000 0.512 164 T N 0.083 114.721 114.554 0.140 0.000 2.849 164 T HA 0.297 4.646 4.350 -0.000 0.000 0.276 164 T C 0.071 174.786 174.700 0.026 0.000 0.971 164 T CA -0.560 61.591 62.100 0.084 0.000 0.949 164 T CB 1.810 70.732 68.868 0.089 0.000 1.093 164 T HN 0.143 nan 8.240 nan 0.000 0.545 165 D N -0.061 120.377 120.400 0.063 0.000 2.466 165 D HA 0.253 4.893 4.640 -0.000 0.000 0.262 165 D C -0.166 176.293 176.300 0.264 0.000 1.177 165 D CA -0.484 53.571 54.000 0.091 0.000 1.035 165 D CB 0.461 41.308 40.800 0.077 0.000 1.105 165 D HN 0.704 nan 8.370 nan 0.000 0.551 166 Q N 1.121 121.135 119.800 0.355 0.000 2.300 166 Q HA 0.010 4.350 4.340 -0.000 0.000 0.262 166 Q C -0.293 175.780 176.000 0.121 0.000 1.109 166 Q CA -0.260 55.732 55.803 0.316 0.000 0.905 166 Q CB 0.344 29.237 28.738 0.257 0.000 1.280 166 Q HN 0.285 nan 8.270 nan 0.000 0.426 167 D N 2.152 122.598 120.400 0.076 0.000 2.548 167 D HA -0.119 4.521 4.640 -0.000 0.000 0.231 167 D C 0.039 176.349 176.300 0.017 0.000 1.142 167 D CA 0.534 54.556 54.000 0.037 0.000 0.866 167 D CB 1.317 42.127 40.800 0.017 0.000 1.190 167 D HN 0.610 nan 8.370 nan 0.000 0.469 168 S N 2.384 118.097 115.700 0.021 0.000 2.458 168 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 168 S C 1.574 176.181 174.600 0.011 0.000 1.019 168 S CA 0.447 58.659 58.200 0.019 0.000 0.937 168 S CB 0.185 63.401 63.200 0.027 0.000 0.788 168 S HN 0.446 nan 8.310 nan 0.000 0.511 169 K N 0.817 121.222 120.400 0.008 0.000 2.366 169 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 169 K C 0.467 177.062 176.600 -0.007 0.000 1.044 169 K CA 1.293 57.583 56.287 0.005 0.000 0.973 169 K CB 0.209 32.714 32.500 0.009 0.000 0.767 169 K HN 0.475 nan 8.250 nan 0.000 0.475 170 D N -2.502 117.886 120.400 -0.020 0.000 2.557 170 D HA 0.018 4.658 4.640 -0.000 0.000 0.317 170 D C -0.227 176.026 176.300 -0.079 0.000 1.403 170 D CA -0.004 53.972 54.000 -0.041 0.000 0.886 170 D CB 0.010 40.793 40.800 -0.029 0.000 1.363 170 D HN -0.124 nan 8.370 nan 0.000 0.458 171 S N -0.650 115.002 115.700 -0.080 0.000 3.127 171 S HA -0.194 4.276 4.470 -0.000 0.000 0.281 171 S C 0.746 175.207 174.600 -0.231 0.000 1.293 171 S CA 1.388 59.507 58.200 -0.135 0.000 1.156 171 S CB -2.527 60.570 63.200 -0.171 0.000 1.389 171 S HN 0.920 nan 8.310 nan 0.000 0.672 172 T N -1.024 113.423 114.554 -0.178 0.000 2.824 172 T HA 0.697 5.047 4.350 -0.000 0.000 0.277 172 T C 0.316 174.865 174.700 -0.251 0.000 0.975 172 T CA -0.474 61.485 62.100 -0.235 0.000 0.966 172 T CB 0.743 69.554 68.868 -0.096 0.000 1.054 172 T HN 0.126 nan 8.240 nan 0.000 0.533 173 Y N -0.351 119.789 120.300 -0.265 0.000 3.052 173 Y HA 0.772 5.321 4.550 -0.000 0.000 0.361 173 Y C 0.779 176.478 175.900 -0.334 0.000 1.255 173 Y CA -1.734 56.125 58.100 -0.401 0.000 1.111 173 Y CB 0.503 38.506 38.460 -0.762 0.000 1.361 173 Y HN 0.877 nan 8.280 nan 0.000 0.810 174 S N 0.070 115.714 115.700 -0.093 0.000 2.756 174 S HA 0.384 4.854 4.470 -0.000 0.000 0.295 174 S C -1.426 173.353 174.600 0.299 0.000 0.945 174 S CA -0.804 57.530 58.200 0.223 0.000 0.838 174 S CB 0.722 64.026 63.200 0.173 0.000 1.042 174 S HN 0.533 nan 8.310 nan 0.000 0.467 175 M N 2.036 121.854 119.600 0.363 0.000 2.631 175 M HA 0.791 5.271 4.480 -0.000 0.000 0.288 175 M C -1.614 174.687 176.300 0.002 0.000 1.260 175 M CA -0.385 54.965 55.300 0.084 0.000 0.842 175 M CB 2.230 34.811 32.600 -0.031 0.000 1.743 175 M HN 0.622 nan 8.290 nan 0.000 0.461 176 S N 1.263 116.862 115.700 -0.167 0.000 2.614 176 S HA 0.610 5.080 4.470 -0.000 0.000 0.275 176 S C -1.705 172.729 174.600 -0.276 0.000 1.161 176 S CA -0.444 57.620 58.200 -0.227 0.000 0.969 176 S CB 1.869 65.009 63.200 -0.099 0.000 1.059 176 S HN 0.750 nan 8.310 nan 0.000 0.482 177 S N 2.432 117.997 115.700 -0.225 0.000 2.566 177 S HA 0.881 5.351 4.470 -0.000 0.000 0.298 177 S C -1.266 173.417 174.600 0.139 0.000 1.083 177 S CA -0.246 57.954 58.200 0.001 0.000 0.978 177 S CB 1.700 64.991 63.200 0.152 0.000 1.073 177 S HN 0.743 nan 8.310 nan 0.000 0.491 178 T N 3.723 118.275 114.554 -0.003 0.000 3.293 178 T HA 0.324 4.674 4.350 -0.000 0.000 0.320 178 T C -1.302 173.098 174.700 -0.500 0.000 0.995 178 T CA -0.438 61.495 62.100 -0.278 0.000 1.041 178 T CB 1.076 69.825 68.868 -0.198 0.000 1.058 178 T HN 0.492 nan 8.240 nan 0.000 0.453 179 L N 3.369 124.028 121.223 -0.940 0.000 2.395 179 L HA 0.820 5.160 4.340 -0.000 0.000 0.269 179 L C -0.278 176.322 176.870 -0.450 0.000 1.133 179 L CA 0.732 55.094 54.840 -0.796 0.000 0.812 179 L CB 0.904 42.300 42.059 -1.105 0.000 1.125 179 L HN 0.740 nan 8.230 nan 0.000 0.452 180 T N 5.902 120.277 114.554 -0.297 0.000 3.291 180 T HA 0.411 4.761 4.350 -0.000 0.000 0.344 180 T C -0.001 174.624 174.700 -0.124 0.000 1.293 180 T CA -0.215 61.771 62.100 -0.189 0.000 1.108 180 T CB 1.253 70.029 68.868 -0.152 0.000 1.231 180 T HN 0.714 nan 8.240 nan 0.000 0.474 181 L N 1.856 123.026 121.223 -0.089 0.000 1.998 181 L HA 0.373 4.713 4.340 -0.000 0.000 0.194 181 L C 0.281 177.131 176.870 -0.034 0.000 1.198 181 L CA 0.328 55.137 54.840 -0.052 0.000 1.134 181 L CB 0.594 42.631 42.059 -0.036 0.000 2.366 181 L HN 0.847 nan 8.230 nan 0.000 0.504 182 T N -3.750 110.787 114.554 -0.027 0.000 2.590 182 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 182 T C 0.019 174.714 174.700 -0.008 0.000 0.989 182 T CA -0.327 61.767 62.100 -0.011 0.000 1.091 182 T CB 1.720 70.593 68.868 0.009 0.000 1.460 182 T HN -0.051 nan 8.240 nan 0.000 0.499 183 K N -0.459 119.949 120.400 0.012 0.000 2.548 183 K HA 0.096 4.416 4.320 -0.000 0.000 0.209 183 K C 1.006 177.646 176.600 0.067 0.000 1.420 183 K CA 0.321 56.625 56.287 0.029 0.000 0.985 183 K CB 0.136 32.641 32.500 0.008 0.000 1.249 183 K HN 0.612 nan 8.250 nan 0.000 0.557 184 D N 2.120 122.552 120.400 0.053 0.000 2.411 184 D HA -0.167 4.473 4.640 -0.000 0.000 0.226 184 D C -0.176 176.181 176.300 0.094 0.000 0.988 184 D CA 0.737 54.776 54.000 0.065 0.000 0.938 184 D CB 0.252 41.077 40.800 0.041 0.000 0.883 184 D HN 0.357 nan 8.370 nan 0.000 0.525 185 E N -0.457 119.808 120.200 0.109 0.000 2.427 185 E HA 0.010 4.360 4.350 -0.000 0.000 0.259 185 E C 0.101 176.839 176.600 0.229 0.000 1.267 185 E CA -0.406 56.076 56.400 0.138 0.000 1.425 185 E CB 0.020 29.788 29.700 0.113 0.000 1.482 185 E HN 0.242 nan 8.360 nan 0.000 0.460 186 Y N 1.288 121.661 120.300 0.121 0.000 2.506 186 Y HA 0.235 4.785 4.550 -0.000 0.000 0.287 186 Y C 1.335 177.316 175.900 0.134 0.000 1.147 186 Y CA 0.630 58.836 58.100 0.177 0.000 1.241 186 Y CB 0.651 39.188 38.460 0.128 0.000 1.279 186 Y HN 0.167 nan 8.280 nan 0.000 0.527 187 E N 0.446 120.703 120.200 0.094 0.000 2.435 187 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 187 E C 1.756 178.327 176.600 -0.049 0.000 1.029 187 E CA 0.060 56.439 56.400 -0.034 0.000 0.865 187 E CB 0.033 29.789 29.700 0.094 0.000 0.833 187 E HN 0.361 nan 8.360 nan 0.000 0.510 188 R N 0.404 120.908 120.500 0.007 0.000 2.280 188 R HA -0.016 4.324 4.340 -0.000 0.000 0.207 188 R C -0.043 176.230 176.300 -0.046 0.000 1.043 188 R CA 0.822 56.916 56.100 -0.011 0.000 1.006 188 R CB 0.185 30.511 30.300 0.043 0.000 0.885 188 R HN 0.153 nan 8.270 nan 0.000 0.467 189 H N -3.279 115.728 119.070 -0.105 0.000 3.024 189 H HA 0.098 4.653 4.556 -0.000 0.000 0.324 189 H C -0.717 174.395 175.328 -0.360 0.000 1.347 189 H CA -0.711 55.238 56.048 -0.165 0.000 1.182 189 H CB 1.350 31.060 29.762 -0.088 0.000 1.889 189 H HN -0.099 nan 8.280 nan 0.000 0.528 190 N N -0.520 118.096 118.700 -0.140 0.000 2.360 190 N HA 0.108 4.848 4.740 -0.000 0.000 0.211 190 N C -0.884 174.285 175.510 -0.568 0.000 1.147 190 N CA 0.254 53.060 53.050 -0.407 0.000 0.866 190 N CB 1.094 39.445 38.487 -0.226 0.000 1.206 190 N HN 0.276 nan 8.380 nan 0.000 0.478 191 S N 1.139 116.592 115.700 -0.412 0.000 2.411 191 S HA 0.346 4.816 4.470 -0.000 0.000 0.294 191 S C -1.231 173.165 174.600 -0.340 0.000 1.115 191 S CA -0.344 57.661 58.200 -0.325 0.000 1.071 191 S CB 0.009 63.121 63.200 -0.147 0.000 0.967 191 S HN 0.166 nan 8.310 nan 0.000 0.488 192 Y N 1.361 121.665 120.300 0.007 0.000 2.496 192 Y HA 0.685 5.235 4.550 -0.000 0.000 0.331 192 Y C 0.945 176.895 175.900 0.083 0.000 1.140 192 Y CA -1.217 56.922 58.100 0.065 0.000 1.166 192 Y CB 1.425 39.953 38.460 0.115 0.000 1.249 192 Y HN 0.563 nan 8.280 nan 0.000 0.479 193 T N -2.041 112.712 114.554 0.332 0.000 2.889 193 T HA 0.555 4.905 4.350 -0.000 0.000 0.315 193 T C -1.555 173.118 174.700 -0.044 0.000 1.291 193 T CA -0.826 61.352 62.100 0.130 0.000 1.028 193 T CB 0.860 69.764 68.868 0.060 0.000 1.235 193 T HN 0.610 nan 8.240 nan 0.000 0.491 194 c N 2.015 120.470 118.600 -0.241 0.000 2.437 194 c HA 0.522 5.092 4.570 -0.000 0.000 0.307 194 c C 0.413 174.301 174.090 -0.336 0.000 1.093 194 c CA -0.685 55.319 56.329 -0.543 0.000 1.463 194 c CB -0.397 41.779 42.510 -0.557 0.000 1.926 194 c HN 1.015 nan 8.230 nan 0.000 0.420 195 E N 2.307 122.325 120.200 -0.304 0.000 2.026 195 E HA 0.448 4.798 4.350 -0.000 0.000 0.253 195 E C 0.000 176.482 176.600 -0.198 0.000 1.056 195 E CA -0.063 56.224 56.400 -0.188 0.000 0.927 195 E CB 0.532 30.162 29.700 -0.117 0.000 1.172 195 E HN 0.837 nan 8.360 nan 0.000 0.445 196 A N 3.255 125.952 122.820 -0.206 0.000 2.320 196 A HA 0.302 4.622 4.320 -0.000 0.000 0.287 196 A C 0.067 177.577 177.584 -0.123 0.000 1.181 196 A CA -0.321 51.597 52.037 -0.199 0.000 0.831 196 A CB 1.263 20.115 19.000 -0.246 0.000 1.102 196 A HN 0.399 nan 8.150 nan 0.000 0.513 197 T N 1.822 116.323 114.554 -0.089 0.000 2.824 197 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 197 T C -0.439 174.290 174.700 0.049 0.000 0.993 197 T CA -0.337 61.751 62.100 -0.020 0.000 0.967 197 T CB 0.406 69.267 68.868 -0.012 0.000 0.960 197 T HN 0.852 nan 8.240 nan 0.000 0.441 198 H N 2.518 121.555 119.070 -0.055 0.000 4.010 198 H HA 0.513 5.068 4.556 -0.000 0.000 0.378 198 H C 0.314 175.638 175.328 -0.005 0.000 1.639 198 H CA -0.817 55.211 56.048 -0.034 0.000 1.137 198 H CB 1.460 31.192 29.762 -0.051 0.000 1.373 198 H HN 0.572 nan 8.280 nan 0.000 0.737 199 K N -0.543 119.646 120.400 -0.352 0.000 2.447 199 K HA 0.127 4.446 4.320 -0.000 0.000 0.205 199 K C 0.438 176.897 176.600 -0.235 0.000 1.059 199 K CA 0.506 56.635 56.287 -0.264 0.000 1.065 199 K CB 0.655 33.001 32.500 -0.257 0.000 0.885 199 K HN 0.356 nan 8.250 nan 0.000 0.545 200 T N -2.315 112.101 114.554 -0.229 0.000 3.176 200 T HA 0.203 4.553 4.350 -0.000 0.000 0.263 200 T C -0.044 174.652 174.700 -0.008 0.000 1.021 200 T CA -0.435 61.619 62.100 -0.076 0.000 0.905 200 T CB 0.310 69.184 68.868 0.011 0.000 1.057 200 T HN 0.073 nan 8.240 nan 0.000 0.558 201 S N 0.209 115.902 115.700 -0.012 0.000 2.543 201 S HA 0.458 4.928 4.470 -0.000 0.000 0.273 201 S C 1.018 175.615 174.600 -0.005 0.000 1.152 201 S CA 0.045 58.246 58.200 0.002 0.000 0.910 201 S CB 1.620 64.829 63.200 0.016 0.000 1.105 201 S HN 0.425 nan 8.310 nan 0.000 0.465 202 T N 1.316 115.867 114.554 -0.005 0.000 2.732 202 T HA 0.104 4.454 4.350 -0.000 0.000 0.261 202 T C 0.687 175.384 174.700 -0.005 0.000 1.040 202 T CA 0.880 62.977 62.100 -0.006 0.000 1.145 202 T CB -0.432 68.433 68.868 -0.005 0.000 0.866 202 T HN 0.460 nan 8.240 nan 0.000 0.427 203 S N 4.042 119.738 115.700 -0.005 0.000 2.430 203 S HA 0.425 4.895 4.470 -0.000 0.000 0.289 203 S C -2.605 171.988 174.600 -0.012 0.000 1.143 203 S CA -1.206 56.989 58.200 -0.008 0.000 1.067 203 S CB 1.015 64.210 63.200 -0.009 0.000 0.964 203 S HN 0.427 nan 8.310 nan 0.000 0.485 204 P HA -0.032 nan 4.420 nan 0.000 0.253 204 P C -0.071 177.204 177.300 -0.041 0.000 1.170 204 P CA -0.138 62.947 63.100 -0.025 0.000 0.806 204 P CB -0.139 31.543 31.700 -0.030 0.000 0.775 205 I N 4.169 124.713 120.570 -0.043 0.000 2.906 205 I HA -0.117 4.053 4.170 -0.000 0.000 0.301 205 I C 0.774 176.841 176.117 -0.083 0.000 1.221 205 I CA 0.724 61.991 61.300 -0.056 0.000 1.435 205 I CB -0.450 37.514 38.000 -0.061 0.000 1.345 205 I HN 0.122 nan 8.210 nan 0.000 0.558 206 V N 7.486 127.357 119.914 -0.071 0.000 2.439 206 V HA 0.227 4.346 4.120 -0.000 0.000 0.277 206 V C 0.252 176.306 176.094 -0.066 0.000 1.008 206 V CA -0.826 61.423 62.300 -0.085 0.000 0.846 206 V CB 1.402 33.183 31.823 -0.070 0.000 1.031 206 V HN 0.674 nan 8.190 nan 0.000 0.441 207 K N 3.410 123.763 120.400 -0.078 0.000 2.598 207 K HA 0.512 4.832 4.320 -0.000 0.000 0.226 207 K C 0.224 176.796 176.600 -0.047 0.000 1.156 207 K CA -0.037 56.218 56.287 -0.054 0.000 1.122 207 K CB 0.426 32.895 32.500 -0.052 0.000 1.739 207 K HN 0.836 nan 8.250 nan 0.000 0.472 208 S N 0.000 115.684 115.700 -0.027 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 208 S CA 0.000 58.208 58.200 0.013 0.000 1.107 208 S CB 0.000 63.209 63.200 0.015 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517