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 2g1o_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.001 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.207 63.200 0.012 0.000 0.593 4 S N 0.578 116.271 115.700 -0.011 0.000 2.566 4 S HA 0.916 5.386 4.470 -0.000 0.000 0.298 4 S C -1.033 173.527 174.600 -0.068 0.000 1.083 4 S CA -0.756 57.422 58.200 -0.038 0.000 0.978 4 S CB 1.614 64.822 63.200 0.014 0.000 1.073 4 S HN 0.590 nan 8.310 nan 0.000 0.491 5 V N 3.070 122.904 119.914 -0.134 0.000 2.531 5 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 5 V C -0.477 175.570 176.094 -0.078 0.000 1.034 5 V CA -0.938 61.288 62.300 -0.124 0.000 0.865 5 V CB 1.580 33.252 31.823 -0.252 0.000 0.995 5 V HN 0.852 nan 8.190 nan 0.000 0.424 6 I N 5.507 126.070 120.570 -0.011 0.000 2.588 6 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 6 I C 0.052 176.180 176.117 0.019 0.000 1.119 6 I CA 0.309 61.619 61.300 0.017 0.000 1.419 6 I CB 0.474 38.493 38.000 0.032 0.000 1.394 6 I HN 0.402 nan 8.210 nan 0.000 0.562 7 L N 5.236 126.471 121.223 0.020 0.000 2.342 7 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 7 L C 0.240 177.054 176.870 -0.092 0.000 1.008 7 L CA -0.621 54.224 54.840 0.008 0.000 0.818 7 L CB 1.994 44.112 42.059 0.097 0.000 1.296 7 L HN 0.507 nan 8.230 nan 0.000 0.427 8 T N 1.190 115.556 114.554 -0.314 0.000 2.795 8 T HA 0.189 4.539 4.350 -0.000 0.000 0.282 8 T C -0.260 174.080 174.700 -0.601 0.000 0.980 8 T CA -0.404 61.417 62.100 -0.465 0.000 1.012 8 T CB 0.858 69.320 68.868 -0.676 0.000 0.936 8 T HN 0.548 nan 8.240 nan 0.000 0.457 9 N N 2.200 120.647 118.700 -0.422 0.000 2.469 9 N HA 0.257 4.997 4.740 -0.000 0.000 0.253 9 N C -1.486 173.827 175.510 -0.328 0.000 0.970 9 N CA -0.546 52.145 53.050 -0.598 0.000 0.940 9 N CB 0.555 38.771 38.487 -0.451 0.000 1.128 9 N HN 0.549 nan 8.380 nan 0.000 0.503 10 Y N 5.949 125.997 120.300 -0.420 0.000 2.369 10 Y HA 0.255 4.805 4.550 -0.000 0.000 0.337 10 Y C 0.455 176.267 175.900 -0.147 0.000 0.961 10 Y CA -0.573 57.433 58.100 -0.157 0.000 1.186 10 Y CB 0.393 38.884 38.460 0.052 0.000 1.139 10 Y HN 0.664 nan 8.280 nan 0.000 0.494 11 M N 4.798 124.079 119.600 -0.530 0.000 2.436 11 M HA -0.386 4.094 4.480 -0.000 0.000 0.197 11 M C 0.006 176.201 176.300 -0.174 0.000 0.442 11 M CA 1.522 56.570 55.300 -0.419 0.000 0.473 11 M CB -1.205 30.988 32.600 -0.677 0.000 1.685 11 M HN 0.777 nan 8.290 nan 0.000 0.835 12 D N -1.546 118.735 120.400 -0.198 0.000 3.077 12 D HA -0.166 4.474 4.640 -0.000 0.000 0.217 12 D C 1.033 177.328 176.300 -0.008 0.000 1.162 12 D CA 2.018 55.978 54.000 -0.065 0.000 0.943 12 D CB -0.991 39.885 40.800 0.127 0.000 1.122 12 D HN 0.853 nan 8.370 nan 0.000 0.413 13 T N -4.172 110.301 114.554 -0.135 0.000 3.043 13 T HA 0.296 4.646 4.350 -0.000 0.000 0.272 13 T C 0.472 175.128 174.700 -0.074 0.000 0.990 13 T CA -0.245 61.788 62.100 -0.112 0.000 0.897 13 T CB 0.790 69.594 68.868 -0.107 0.000 1.111 13 T HN 0.104 nan 8.240 nan 0.000 0.529 14 Q N 0.372 120.092 119.800 -0.133 0.000 2.263 14 Q HA 0.458 4.798 4.340 -0.000 0.000 0.262 14 Q C -2.112 173.742 176.000 -0.243 0.000 0.984 14 Q CA -0.657 55.161 55.803 0.025 0.000 0.813 14 Q CB 2.271 31.239 28.738 0.383 0.000 1.299 14 Q HN 0.422 nan 8.270 nan 0.000 0.428 15 Y N 2.318 122.532 120.300 -0.143 0.000 2.326 15 Y HA 0.474 5.024 4.550 0.000 0.000 0.331 15 Y C -0.738 175.155 175.900 -0.012 0.000 0.962 15 Y CA -0.799 57.139 58.100 -0.270 0.000 1.167 15 Y CB 1.060 39.088 38.460 -0.721 0.000 1.148 15 Y HN 0.491 nan 8.280 nan 0.000 0.463 16 Y N 0.118 120.475 120.300 0.096 0.000 2.609 16 Y HA 1.017 5.567 4.550 -0.000 0.000 0.342 16 Y C -0.300 175.704 175.900 0.172 0.000 1.058 16 Y CA -1.911 56.254 58.100 0.108 0.000 1.055 16 Y CB 1.531 40.027 38.460 0.061 0.000 1.292 16 Y HN 0.644 nan 8.280 nan 0.000 0.476 17 G N 0.095 109.149 108.800 0.424 0.000 2.725 17 G HA2 0.530 4.490 3.960 -0.000 0.000 0.288 17 G HA3 0.530 4.490 3.960 -0.000 0.000 0.288 17 G C -1.830 173.265 174.900 0.325 0.000 1.399 17 G CA -1.147 44.171 45.100 0.364 0.000 0.859 17 G HN 0.654 nan 8.290 nan 0.000 0.479 18 E N -0.732 119.610 120.200 0.237 0.000 2.283 18 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 18 E C -0.500 176.200 176.600 0.167 0.000 1.031 18 E CA -0.370 56.131 56.400 0.169 0.000 0.868 18 E CB 2.050 31.817 29.700 0.111 0.000 1.094 18 E HN 0.522 nan 8.360 nan 0.000 0.401 19 I N -2.150 118.491 120.570 0.119 0.000 2.827 19 I HA 0.622 4.792 4.170 -0.000 0.000 0.298 19 I C -0.472 175.694 176.117 0.081 0.000 1.235 19 I CA -0.983 60.374 61.300 0.096 0.000 1.021 19 I CB 2.205 40.235 38.000 0.049 0.000 1.259 19 I HN 0.476 nan 8.210 nan 0.000 0.427 20 G N 5.686 114.521 108.800 0.058 0.000 2.379 20 G HA2 0.764 4.724 3.960 -0.000 0.000 0.327 20 G HA3 0.764 4.724 3.960 -0.000 0.000 0.327 20 G C -0.978 173.950 174.900 0.047 0.000 1.145 20 G CA -0.763 44.373 45.100 0.059 0.000 0.905 20 G HN 0.629 nan 8.290 nan 0.000 0.466 21 I N 1.566 122.191 120.570 0.091 0.000 2.498 21 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 21 I C 0.672 176.911 176.117 0.203 0.000 1.032 21 I CA -0.310 60.992 61.300 0.002 0.000 1.073 21 I CB 1.828 39.636 38.000 -0.319 0.000 1.251 21 I HN 0.999 nan 8.210 nan 0.000 0.426 22 G N 4.091 113.015 108.800 0.208 0.000 2.757 22 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.638 22 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.638 22 G C -0.628 174.397 174.900 0.208 0.000 1.344 22 G CA -0.832 44.462 45.100 0.323 0.000 0.855 22 G HN 0.598 nan 8.290 nan 0.000 0.537 23 T N 3.089 117.759 114.554 0.193 0.000 2.847 23 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 23 T C -2.429 172.332 174.700 0.102 0.000 0.998 23 T CA -0.569 61.607 62.100 0.126 0.000 0.967 23 T CB 2.261 71.196 68.868 0.111 0.000 0.954 23 T HN 0.537 nan 8.240 nan 0.000 0.441 24 P HA 0.294 nan 4.420 nan 0.000 0.273 24 P C -2.673 174.675 177.300 0.080 0.000 1.250 24 P CA -1.548 61.589 63.100 0.061 0.000 0.793 24 P CB -0.390 31.331 31.700 0.035 0.000 1.011 25 P HA 0.141 nan 4.420 nan 0.000 0.271 25 P C -0.762 176.566 177.300 0.047 0.000 1.220 25 P CA 0.376 63.518 63.100 0.070 0.000 0.768 25 P CB 0.262 31.988 31.700 0.044 0.000 0.848 26 Q N 1.328 121.179 119.800 0.085 0.000 2.325 26 Q HA 0.372 4.712 4.340 -0.000 0.000 0.262 26 Q C 0.154 176.064 176.000 -0.149 0.000 0.968 26 Q CA -0.571 55.225 55.803 -0.011 0.000 0.877 26 Q CB 1.294 30.143 28.738 0.186 0.000 1.253 26 Q HN 0.451 nan 8.270 nan 0.000 0.448 27 T N -0.435 113.924 114.554 -0.324 0.000 2.909 27 T HA 0.679 5.029 4.350 -0.000 0.000 0.286 27 T C -0.510 173.785 174.700 -0.676 0.000 1.002 27 T CA -0.318 61.599 62.100 -0.305 0.000 1.074 27 T CB 0.520 69.295 68.868 -0.154 0.000 0.984 27 T HN 0.292 nan 8.240 nan 0.000 0.495 28 F N 0.189 120.117 119.950 -0.036 0.000 2.591 28 F HA 0.481 5.008 4.527 -0.000 0.000 0.309 28 F C 0.180 175.947 175.800 -0.054 0.000 1.098 28 F CA -1.201 56.761 58.000 -0.063 0.000 0.937 28 F CB 2.428 41.350 39.000 -0.131 0.000 1.250 28 F HN 0.490 nan 8.300 nan 0.000 0.447 29 K N 2.784 123.260 120.400 0.125 0.000 2.227 29 K HA 0.684 5.004 4.320 -0.000 0.000 0.280 29 K C -0.912 175.702 176.600 0.023 0.000 1.041 29 K CA -0.691 55.648 56.287 0.087 0.000 0.905 29 K CB 1.644 34.103 32.500 -0.068 0.000 1.068 29 K HN 0.472 nan 8.250 nan 0.000 0.470 30 V N -0.617 119.285 119.914 -0.019 0.000 3.007 30 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 30 V C -0.463 175.439 176.094 -0.319 0.000 1.120 30 V CA -1.113 61.025 62.300 -0.270 0.000 0.980 30 V CB 1.883 33.398 31.823 -0.513 0.000 1.033 30 V HN 0.371 nan 8.190 nan 0.000 0.429 31 V N 3.295 122.913 119.914 -0.494 0.000 2.465 31 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 31 V C -0.407 175.452 176.094 -0.392 0.000 1.045 31 V CA -0.048 62.026 62.300 -0.376 0.000 0.938 31 V CB 1.012 32.467 31.823 -0.613 0.000 0.986 31 V HN 0.732 nan 8.190 nan 0.000 0.467 32 F N 3.179 123.141 119.950 0.019 0.000 2.375 32 F HA 0.330 4.857 4.527 0.000 0.000 0.362 32 F C 0.435 176.237 175.800 0.003 0.000 1.129 32 F CA -0.411 57.617 58.000 0.046 0.000 1.154 32 F CB 0.680 39.777 39.000 0.162 0.000 1.205 32 F HN 0.438 nan 8.300 nan 0.000 0.513 33 D N 2.131 122.514 120.400 -0.027 0.000 2.392 33 D HA 0.120 4.760 4.640 -0.000 0.000 0.228 33 D C 1.012 177.250 176.300 -0.104 0.000 1.074 33 D CA -0.344 53.606 54.000 -0.084 0.000 0.838 33 D CB 1.167 41.935 40.800 -0.053 0.000 1.067 33 D HN 0.551 nan 8.370 nan 0.000 0.511 34 T N -0.005 114.401 114.554 -0.246 0.000 3.160 34 T HA 0.112 4.462 4.350 -0.000 0.000 0.257 34 T C 1.600 176.375 174.700 0.124 0.000 1.147 34 T CA 0.300 62.276 62.100 -0.206 0.000 1.064 34 T CB 0.168 68.611 68.868 -0.708 0.000 0.949 34 T HN 0.316 nan 8.240 nan 0.000 0.526 35 G N 1.001 109.850 108.800 0.083 0.000 2.939 35 G HA2 0.375 4.335 3.960 -0.000 0.000 0.210 35 G HA3 0.375 4.335 3.960 -0.000 0.000 0.210 35 G C 0.489 175.509 174.900 0.199 0.000 1.160 35 G CA 0.205 45.401 45.100 0.159 0.000 0.770 35 G HN 0.734 nan 8.290 nan 0.000 0.543 36 S N -1.866 113.953 115.700 0.198 0.000 2.732 36 S HA 0.675 5.145 4.470 -0.000 0.000 0.293 36 S C -0.004 174.699 174.600 0.172 0.000 1.159 36 S CA -0.314 58.016 58.200 0.216 0.000 0.847 36 S CB 1.954 65.375 63.200 0.368 0.000 1.169 36 S HN -0.084 nan 8.310 nan 0.000 0.501 37 S N 0.078 115.867 115.700 0.149 0.000 2.847 37 S HA 0.386 4.856 4.470 -0.000 0.000 0.254 37 S C -0.510 174.155 174.600 0.108 0.000 1.039 37 S CA -0.411 57.864 58.200 0.124 0.000 1.113 37 S CB -0.260 63.012 63.200 0.121 0.000 1.092 37 S HN 0.664 nan 8.310 nan 0.000 0.620 38 N N 0.678 119.457 118.700 0.132 0.000 2.432 38 N HA 0.629 5.369 4.740 -0.000 0.000 0.292 38 N C -1.052 174.548 175.510 0.149 0.000 1.193 38 N CA -0.478 52.652 53.050 0.133 0.000 0.878 38 N CB 1.312 39.882 38.487 0.138 0.000 1.252 38 N HN -0.112 nan 8.380 nan 0.000 0.520 39 V N 1.852 121.843 119.914 0.129 0.000 2.459 39 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 39 V C -0.898 175.299 176.094 0.172 0.000 1.029 39 V CA -0.612 61.721 62.300 0.056 0.000 0.874 39 V CB 0.870 32.696 31.823 0.004 0.000 0.985 39 V HN 0.685 nan 8.190 nan 0.000 0.438 40 W N 5.155 126.396 121.300 -0.098 0.000 3.296 40 W HA 0.820 5.480 4.660 -0.000 0.000 0.314 40 W C -1.878 174.486 176.519 -0.257 0.000 1.238 40 W CA -1.133 56.137 57.345 -0.125 0.000 1.193 40 W CB 1.224 30.630 29.460 -0.091 0.000 1.383 40 W HN 0.584 nan 8.180 nan 0.000 0.545 41 V N -0.977 118.885 119.914 -0.086 0.000 3.049 41 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 41 V C -2.908 173.166 176.094 -0.034 0.000 1.148 41 V CA -3.006 59.031 62.300 -0.437 0.000 0.990 41 V CB 1.864 32.919 31.823 -1.279 0.000 1.039 41 V HN 0.318 nan 8.190 nan 0.000 0.430 42 P HA 0.225 nan 4.420 nan 0.000 0.266 42 P C -0.364 177.011 177.300 0.124 0.000 1.195 42 P CA 0.592 63.763 63.100 0.118 0.000 0.768 42 P CB 0.699 32.489 31.700 0.151 0.000 0.838 43 S N 1.198 116.960 115.700 0.105 0.000 2.617 43 S HA 0.266 4.736 4.470 -0.000 0.000 0.283 43 S C 1.379 176.074 174.600 0.158 0.000 1.189 43 S CA -0.152 58.141 58.200 0.154 0.000 1.036 43 S CB 0.431 63.690 63.200 0.097 0.000 1.014 43 S HN 0.435 nan 8.310 nan 0.000 0.522 44 S N 2.983 118.777 115.700 0.157 0.000 2.481 44 S HA 0.067 4.537 4.470 -0.000 0.000 0.231 44 S C 1.132 175.800 174.600 0.113 0.000 0.996 44 S CA 0.427 58.691 58.200 0.107 0.000 0.942 44 S CB -0.328 62.899 63.200 0.044 0.000 0.768 44 S HN 0.752 nan 8.310 nan 0.000 0.520 45 K N 0.456 120.953 120.400 0.161 0.000 2.487 45 K HA 0.168 4.488 4.320 -0.000 0.000 0.192 45 K C 0.347 177.045 176.600 0.164 0.000 1.027 45 K CA -0.103 56.285 56.287 0.168 0.000 1.054 45 K CB -0.212 32.441 32.500 0.255 0.000 0.824 45 K HN 0.459 nan 8.250 nan 0.000 0.510 46 c N 2.244 120.933 118.600 0.149 0.000 2.555 46 c HA 0.169 4.739 4.570 -0.000 0.000 0.385 46 c C 0.974 175.175 174.090 0.186 0.000 1.296 46 c CA -0.679 55.738 56.329 0.148 0.000 1.757 46 c CB -0.757 41.807 42.510 0.090 0.000 2.445 46 c HN 0.390 nan 8.230 nan 0.000 0.571 47 S N 5.097 120.939 115.700 0.237 0.000 2.558 47 S HA 0.067 4.537 4.470 -0.000 0.000 0.293 47 S C 1.324 176.033 174.600 0.182 0.000 1.292 47 S CA -0.026 58.282 58.200 0.180 0.000 1.063 47 S CB 0.401 63.684 63.200 0.140 0.000 0.831 47 S HN 0.851 nan 8.310 nan 0.000 0.499 48 R N 3.414 123.980 120.500 0.109 0.000 2.346 48 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 48 R C 1.169 177.514 176.300 0.076 0.000 1.015 48 R CA 0.083 56.244 56.100 0.102 0.000 1.058 48 R CB -0.989 29.351 30.300 0.066 0.000 0.921 48 R HN 0.528 nan 8.270 nan 0.000 0.475 49 L N -0.539 120.696 121.223 0.021 0.000 2.395 49 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 49 L C 0.015 176.815 176.870 -0.116 0.000 1.130 49 L CA 0.746 55.542 54.840 -0.074 0.000 0.826 49 L CB -0.441 41.521 42.059 -0.162 0.000 0.941 49 L HN 0.023 nan 8.230 nan 0.000 0.451 50 Y N -0.160 120.176 120.300 0.060 0.000 2.650 50 Y HA 0.129 4.679 4.550 0.000 0.000 0.343 50 Y C 1.925 177.886 175.900 0.102 0.000 1.078 50 Y CA -0.339 57.801 58.100 0.068 0.000 1.356 50 Y CB 0.048 38.539 38.460 0.053 0.000 1.204 50 Y HN -0.005 nan 8.280 nan 0.000 0.508 51 T N 1.072 115.761 114.554 0.225 0.000 2.721 51 T HA -0.333 4.017 4.350 -0.000 0.000 0.268 51 T C 2.194 177.090 174.700 0.327 0.000 1.038 51 T CA 1.736 63.984 62.100 0.247 0.000 1.145 51 T CB -0.102 68.871 68.868 0.175 0.000 0.858 51 T HN 0.739 nan 8.240 nan 0.000 0.459 52 A N 0.350 123.340 122.820 0.282 0.000 2.032 52 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 52 A C 2.629 180.437 177.584 0.373 0.000 1.165 52 A CA 1.528 53.755 52.037 0.316 0.000 0.645 52 A CB -1.262 17.870 19.000 0.221 0.000 0.807 52 A HN 0.657 nan 8.150 nan 0.000 0.453 53 c N -1.547 117.218 118.600 0.275 0.000 2.468 53 c HA 0.048 4.617 4.570 -0.000 0.000 0.277 53 c C 2.616 176.835 174.090 0.214 0.000 1.400 53 c CA 0.748 57.213 56.329 0.226 0.000 1.770 53 c CB -0.996 41.623 42.510 0.182 0.000 1.905 53 c HN 0.477 nan 8.230 nan 0.000 0.519 54 V N -1.045 119.006 119.914 0.229 0.000 2.667 54 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 54 V C 1.335 177.417 176.094 -0.020 0.000 1.065 54 V CA 1.621 63.982 62.300 0.102 0.000 1.083 54 V CB -0.635 31.256 31.823 0.112 0.000 0.692 54 V HN 0.563 nan 8.190 nan 0.000 0.468 55 Y N -1.067 119.261 120.300 0.047 0.000 2.571 55 Y HA 0.384 4.934 4.550 -0.000 0.000 0.275 55 Y C 0.571 176.252 175.900 -0.364 0.000 1.179 55 Y CA -0.517 57.514 58.100 -0.115 0.000 1.242 55 Y CB -0.195 38.178 38.460 -0.144 0.000 1.126 55 Y HN 0.390 nan 8.280 nan 0.000 0.524 56 H N -1.961 117.167 119.070 0.096 0.000 2.985 56 H HA 0.387 4.943 4.556 -0.000 0.000 0.360 56 H C -0.735 174.636 175.328 0.073 0.000 1.221 56 H CA -1.563 54.523 56.048 0.062 0.000 1.121 56 H CB 1.080 30.882 29.762 0.066 0.000 1.854 56 H HN -0.266 nan 8.280 nan 0.000 0.551 57 K N 1.408 121.937 120.400 0.215 0.000 2.401 57 K HA 0.266 4.586 4.320 -0.000 0.000 0.278 57 K C -1.297 175.555 176.600 0.419 0.000 1.018 57 K CA 0.056 56.439 56.287 0.160 0.000 0.981 57 K CB 0.084 32.537 32.500 -0.079 0.000 0.933 57 K HN 0.455 nan 8.250 nan 0.000 0.477 58 L N 5.375 126.793 121.223 0.326 0.000 2.341 58 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 58 L C -0.276 176.882 176.870 0.481 0.000 1.005 58 L CA -1.194 53.873 54.840 0.379 0.000 0.818 58 L CB 1.194 43.373 42.059 0.201 0.000 1.259 58 L HN 0.599 nan 8.230 nan 0.000 0.418 59 F N 2.893 123.105 119.950 0.437 0.000 2.456 59 F HA 0.217 4.744 4.527 -0.000 0.000 0.358 59 F C 0.174 176.091 175.800 0.195 0.000 1.095 59 F CA 0.000 58.249 58.000 0.415 0.000 1.216 59 F CB 0.723 39.873 39.000 0.250 0.000 1.125 59 F HN 0.424 nan 8.300 nan 0.000 0.549 60 D N 5.114 125.142 120.400 -0.621 0.000 2.414 60 D HA 0.332 4.972 4.640 -0.000 0.000 0.232 60 D C 0.582 176.298 176.300 -0.973 0.000 1.070 60 D CA 0.002 53.670 54.000 -0.553 0.000 0.839 60 D CB 1.881 42.518 40.800 -0.272 0.000 1.079 60 D HN 0.741 nan 8.370 nan 0.000 0.521 61 A N 2.690 125.014 122.820 -0.827 0.000 1.902 61 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 61 A C 1.908 179.190 177.584 -0.503 0.000 1.181 61 A CA 1.808 53.354 52.037 -0.818 0.000 0.623 61 A CB -0.480 17.935 19.000 -0.976 0.000 0.818 61 A HN 0.591 nan 8.150 nan 0.000 0.443 62 S N -0.755 114.749 115.700 -0.327 0.000 2.584 62 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 62 S C 0.420 174.947 174.600 -0.122 0.000 0.975 62 S CA 1.169 59.269 58.200 -0.167 0.000 0.949 62 S CB -0.216 62.919 63.200 -0.109 0.000 0.761 62 S HN 0.495 nan 8.310 nan 0.000 0.536 63 D N 0.600 120.899 120.400 -0.168 0.000 2.469 63 D HA 0.244 4.884 4.640 -0.000 0.000 0.215 63 D C -0.387 175.890 176.300 -0.038 0.000 1.154 63 D CA 0.080 54.023 54.000 -0.096 0.000 0.832 63 D CB 0.930 41.662 40.800 -0.114 0.000 1.008 63 D HN 0.352 nan 8.370 nan 0.000 0.506 64 S N 0.228 115.919 115.700 -0.015 0.000 2.474 64 S HA 0.226 4.696 4.470 -0.000 0.000 0.321 64 S C 1.165 175.871 174.600 0.176 0.000 1.080 64 S CA -0.519 57.758 58.200 0.127 0.000 1.106 64 S CB 0.957 64.326 63.200 0.282 0.000 0.984 64 S HN 0.053 nan 8.310 nan 0.000 0.464 65 S N 2.922 118.710 115.700 0.146 0.000 2.607 65 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 65 S C 1.127 175.824 174.600 0.162 0.000 0.969 65 S CA 0.571 58.853 58.200 0.137 0.000 0.927 65 S CB -0.230 63.026 63.200 0.093 0.000 0.772 65 S HN 0.735 nan 8.310 nan 0.000 0.533 66 S N -0.448 115.375 115.700 0.205 0.000 2.593 66 S HA 0.278 4.748 4.470 -0.000 0.000 0.236 66 S C -0.041 174.713 174.600 0.256 0.000 0.991 66 S CA -0.855 57.460 58.200 0.192 0.000 0.963 66 S CB -0.768 62.531 63.200 0.164 0.000 0.865 66 S HN 0.609 nan 8.310 nan 0.000 0.488 67 Y N 3.121 123.537 120.300 0.194 0.000 2.346 67 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 67 Y C -0.256 175.746 175.900 0.169 0.000 1.178 67 Y CA -0.140 58.102 58.100 0.237 0.000 1.331 67 Y CB 0.542 39.186 38.460 0.306 0.000 1.253 67 Y HN -0.088 nan 8.280 nan 0.000 0.529 68 K N 6.429 126.496 120.400 -0.556 0.000 2.502 68 K HA 0.104 4.424 4.320 -0.000 0.000 0.254 68 K C -0.811 175.288 176.600 -0.835 0.000 0.947 68 K CA -0.724 55.233 56.287 -0.550 0.000 0.834 68 K CB 0.977 33.350 32.500 -0.212 0.000 1.112 68 K HN 0.861 nan 8.250 nan 0.000 0.427 69 H N 3.065 121.629 119.070 -0.843 0.000 2.757 69 H HA 0.071 4.627 4.556 -0.000 0.000 0.370 69 H C -0.391 174.836 175.328 -0.169 0.000 1.172 69 H CA 1.273 57.077 56.048 -0.407 0.000 1.426 69 H CB 1.118 30.824 29.762 -0.094 0.000 1.438 69 H HN 0.744 nan 8.280 nan 0.000 0.612 70 N N 1.159 119.251 118.700 -1.013 0.000 2.500 70 N HA -0.045 4.695 4.740 -0.000 0.000 0.292 70 N C 1.117 176.220 175.510 -0.678 0.000 0.775 70 N CA 0.819 53.480 53.050 -0.648 0.000 1.052 70 N CB -0.016 38.296 38.487 -0.292 0.000 1.737 70 N HN 0.827 nan 8.380 nan 0.000 1.182 71 G N 1.058 109.622 108.800 -0.394 0.000 2.189 71 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 71 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 71 G C 0.030 174.935 174.900 0.009 0.000 0.975 71 G CA 1.162 46.189 45.100 -0.121 0.000 0.644 71 G HN 0.467 nan 8.290 nan 0.000 0.537 72 T N 1.946 116.492 114.554 -0.013 0.000 2.902 72 T HA 0.371 4.721 4.350 -0.000 0.000 0.301 72 T C 0.592 175.325 174.700 0.055 0.000 1.012 72 T CA 0.294 62.398 62.100 0.006 0.000 1.151 72 T CB 0.806 69.660 68.868 -0.024 0.000 0.946 72 T HN 0.460 nan 8.240 nan 0.000 0.542 73 E N 2.467 122.696 120.200 0.047 0.000 2.366 73 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 73 E C -0.085 176.518 176.600 0.004 0.000 1.051 73 E CA -0.475 55.958 56.400 0.054 0.000 0.884 73 E CB 0.779 30.503 29.700 0.039 0.000 1.006 73 E HN 0.522 nan 8.360 nan 0.000 0.417 74 L N -1.305 119.905 121.223 -0.021 0.000 2.466 74 L HA 0.665 5.005 4.340 -0.000 0.000 0.258 74 L C -1.011 175.799 176.870 -0.099 0.000 0.973 74 L CA -0.796 54.008 54.840 -0.060 0.000 0.826 74 L CB 2.515 44.533 42.059 -0.069 0.000 1.372 74 L HN 0.247 nan 8.230 nan 0.000 0.409 75 T N 3.610 118.096 114.554 -0.113 0.000 2.841 75 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 75 T C -0.844 173.741 174.700 -0.193 0.000 0.991 75 T CA -0.373 61.636 62.100 -0.152 0.000 0.966 75 T CB 1.494 70.295 68.868 -0.111 0.000 0.962 75 T HN 0.340 nan 8.240 nan 0.000 0.438 76 L N 3.768 124.823 121.223 -0.280 0.000 2.282 76 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 76 L C 0.479 177.071 176.870 -0.462 0.000 1.033 76 L CA -0.295 54.311 54.840 -0.390 0.000 0.807 76 L CB 0.882 42.678 42.059 -0.438 0.000 1.209 76 L HN 0.459 nan 8.230 nan 0.000 0.423 77 R N 3.954 124.164 120.500 -0.483 0.000 2.337 77 R HA 0.510 4.850 4.340 -0.000 0.000 0.319 77 R C -1.230 174.836 176.300 -0.390 0.000 0.954 77 R CA -0.561 55.339 56.100 -0.333 0.000 0.840 77 R CB 1.249 31.454 30.300 -0.157 0.000 1.164 77 R HN 0.409 nan 8.270 nan 0.000 0.472 78 Y N -0.370 119.968 120.300 0.063 0.000 2.568 78 Y HA 0.105 4.655 4.550 -0.000 0.000 0.327 78 Y C 1.815 177.751 175.900 0.060 0.000 1.163 78 Y CA -0.652 57.496 58.100 0.080 0.000 1.219 78 Y CB 1.487 40.024 38.460 0.128 0.000 1.308 78 Y HN 0.585 nan 8.280 nan 0.000 0.503 79 S N -1.492 114.345 115.700 0.229 0.000 2.442 79 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 79 S C 1.055 175.721 174.600 0.110 0.000 1.007 79 S CA 1.503 59.785 58.200 0.136 0.000 0.965 79 S CB -0.817 62.455 63.200 0.120 0.000 0.773 79 S HN 0.841 nan 8.310 nan 0.000 0.504 80 T N -2.827 111.800 114.554 0.122 0.000 3.200 80 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 80 T C 0.425 175.135 174.700 0.017 0.000 1.009 80 T CA -0.003 62.120 62.100 0.038 0.000 0.907 80 T CB 0.508 69.369 68.868 -0.011 0.000 1.120 80 T HN 0.843 nan 8.240 nan 0.000 0.534 81 G N -0.038 108.838 108.800 0.128 0.000 2.328 81 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 81 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 81 G C -1.498 173.592 174.900 0.318 0.000 1.435 81 G CA -0.670 44.531 45.100 0.168 0.000 0.865 81 G HN 0.216 nan 8.290 nan 0.000 0.601 82 T N -0.339 114.390 114.554 0.292 0.000 2.900 82 T HA 0.790 5.140 4.350 -0.000 0.000 0.295 82 T C -0.200 174.510 174.700 0.016 0.000 1.044 82 T CA -0.169 62.015 62.100 0.141 0.000 0.995 82 T CB 1.732 70.617 68.868 0.028 0.000 1.072 82 T HN 1.715 nan 8.240 nan 0.000 0.473 83 V N -0.674 119.108 119.914 -0.220 0.000 2.962 83 V HA 0.999 5.119 4.120 -0.000 0.000 0.313 83 V C -0.483 175.350 176.094 -0.435 0.000 1.099 83 V CA -0.749 61.234 62.300 -0.529 0.000 0.971 83 V CB 1.919 33.065 31.823 -1.130 0.000 1.028 83 V HN 0.859 nan 8.190 nan 0.000 0.430 84 S N 0.985 116.440 115.700 -0.408 0.000 2.588 84 S HA 1.022 5.492 4.470 -0.000 0.000 0.275 84 S C -0.121 174.335 174.600 -0.240 0.000 1.130 84 S CA 0.452 58.491 58.200 -0.269 0.000 0.855 84 S CB 1.673 64.773 63.200 -0.167 0.000 1.116 84 S HN 2.291 nan 8.310 nan 0.000 0.472 85 G N 1.532 110.246 108.800 -0.143 0.000 2.498 85 G HA2 0.477 4.437 3.960 -0.000 0.000 0.181 85 G HA3 0.477 4.437 3.960 -0.000 0.000 0.181 85 G C -1.819 173.108 174.900 0.046 0.000 1.169 85 G CA 0.000 45.056 45.100 -0.074 0.000 0.992 85 G HN 1.342 nan 8.290 nan 0.000 0.490 86 F N -0.675 119.239 119.950 -0.059 0.000 2.626 86 F HA 0.844 5.371 4.527 -0.000 0.000 0.311 86 F C -0.618 175.123 175.800 -0.097 0.000 1.088 86 F CA -1.581 56.378 58.000 -0.067 0.000 0.949 86 F CB 1.039 40.012 39.000 -0.045 0.000 1.322 86 F HN 0.464 nan 8.300 nan 0.000 0.461 87 L N 2.082 123.290 121.223 -0.024 0.000 2.436 87 L HA 0.616 4.956 4.340 -0.000 0.000 0.265 87 L C 0.063 176.815 176.870 -0.197 0.000 1.168 87 L CA -0.142 54.590 54.840 -0.180 0.000 0.815 87 L CB 1.304 43.285 42.059 -0.132 0.000 1.109 87 L HN 0.837 nan 8.230 nan 0.000 0.462 88 S N 0.612 116.014 115.700 -0.496 0.000 2.596 88 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 88 S C -1.357 172.807 174.600 -0.727 0.000 1.155 88 S CA -0.694 57.210 58.200 -0.493 0.000 0.827 88 S CB 2.543 65.519 63.200 -0.373 0.000 1.130 88 S HN 0.582 nan 8.310 nan 0.000 0.467 89 Q N 0.915 120.488 119.800 -0.379 0.000 2.397 89 Q HA 0.654 4.994 4.340 -0.000 0.000 0.275 89 Q C -2.081 173.991 176.000 0.121 0.000 1.090 89 Q CA -0.487 55.226 55.803 -0.151 0.000 0.809 89 Q CB 1.890 30.558 28.738 -0.118 0.000 1.362 89 Q HN 0.704 nan 8.270 nan 0.000 0.431 90 D N 1.153 121.720 120.400 0.278 0.000 2.808 90 D HA 0.198 4.838 4.640 -0.000 0.000 0.294 90 D C -1.266 175.155 176.300 0.202 0.000 1.278 90 D CA -0.503 53.677 54.000 0.300 0.000 0.756 90 D CB 0.996 42.071 40.800 0.458 0.000 1.271 90 D HN 0.648 nan 8.370 nan 0.000 0.425 91 I N -0.037 120.624 120.570 0.153 0.000 2.416 91 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 91 I C -0.226 175.922 176.117 0.051 0.000 1.051 91 I CA -0.357 60.999 61.300 0.094 0.000 1.375 91 I CB 0.558 38.609 38.000 0.086 0.000 1.407 91 I HN 0.186 nan 8.210 nan 0.000 0.516 92 I N 5.385 125.969 120.570 0.022 0.000 2.441 92 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 92 I C 0.209 176.335 176.117 0.016 0.000 0.994 92 I CA -0.420 60.868 61.300 -0.019 0.000 1.144 92 I CB 2.139 40.102 38.000 -0.062 0.000 1.314 92 I HN 0.633 nan 8.210 nan 0.000 0.445 93 T N 5.585 120.153 114.554 0.023 0.000 2.795 93 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 93 T C -0.446 174.286 174.700 0.054 0.000 0.980 93 T CA -0.314 61.809 62.100 0.038 0.000 1.012 93 T CB 1.000 69.893 68.868 0.040 0.000 0.936 93 T HN 0.257 nan 8.240 nan 0.000 0.457 94 V N 3.460 123.409 119.914 0.057 0.000 2.380 94 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 94 V C 0.949 177.065 176.094 0.038 0.000 1.011 94 V CA -0.808 61.538 62.300 0.076 0.000 0.826 94 V CB 0.872 32.753 31.823 0.097 0.000 1.040 94 V HN 1.163 nan 8.190 nan 0.000 0.441 95 G N 2.977 111.798 108.800 0.035 0.000 2.412 95 G HA2 0.095 4.055 3.960 -0.000 0.000 0.297 95 G HA3 0.095 4.055 3.960 -0.000 0.000 0.297 95 G C 1.162 176.071 174.900 0.015 0.000 0.965 95 G CA 1.177 46.286 45.100 0.015 0.000 1.134 95 G HN 1.990 nan 8.290 nan 0.000 0.511 96 G N -0.774 108.040 108.800 0.022 0.000 2.953 96 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.201 96 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.201 96 G C 0.600 175.514 174.900 0.023 0.000 1.501 96 G CA -0.129 44.984 45.100 0.021 0.000 1.094 96 G HN 1.144 nan 8.290 nan 0.000 0.555 97 I N 2.453 123.038 120.570 0.023 0.000 2.754 97 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 97 I C 0.175 176.308 176.117 0.027 0.000 1.166 97 I CA 0.647 61.961 61.300 0.023 0.000 1.417 97 I CB 1.131 39.145 38.000 0.023 0.000 1.382 97 I HN 0.198 nan 8.210 nan 0.000 0.588 98 T N 5.720 120.289 114.554 0.024 0.000 2.840 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 98 T C -0.573 174.142 174.700 0.025 0.000 0.991 98 T CA -0.533 61.584 62.100 0.028 0.000 0.964 98 T CB 1.394 70.280 68.868 0.030 0.000 0.954 98 T HN 0.442 nan 8.240 nan 0.000 0.438 99 V N 0.941 120.873 119.914 0.029 0.000 2.876 99 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 99 V C -0.059 176.059 176.094 0.040 0.000 1.085 99 V CA -0.899 61.417 62.300 0.027 0.000 0.945 99 V CB 1.933 33.769 31.823 0.022 0.000 1.017 99 V HN 0.707 nan 8.190 nan 0.000 0.428 100 T N 4.036 118.614 114.554 0.041 0.000 2.776 100 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 100 T C -0.231 174.506 174.700 0.061 0.000 0.921 100 T CA 0.360 62.493 62.100 0.055 0.000 1.038 100 T CB 0.395 69.289 68.868 0.043 0.000 0.910 100 T HN 0.895 nan 8.240 nan 0.000 0.536 101 Q N 2.997 122.854 119.800 0.094 0.000 2.257 101 Q HA 0.525 4.865 4.340 -0.000 0.000 0.262 101 Q C -0.741 175.359 176.000 0.166 0.000 0.997 101 Q CA -0.715 55.157 55.803 0.115 0.000 0.873 101 Q CB 1.060 29.863 28.738 0.109 0.000 1.312 101 Q HN 0.405 nan 8.270 nan 0.000 0.450 102 M N 4.648 124.307 119.600 0.098 0.000 2.088 102 M HA 0.374 4.854 4.480 -0.000 0.000 0.346 102 M C -1.327 175.009 176.300 0.060 0.000 1.111 102 M CA -0.300 54.999 55.300 -0.002 0.000 1.017 102 M CB 0.020 32.597 32.600 -0.038 0.000 1.568 102 M HN 0.685 nan 8.290 nan 0.000 0.445 103 F N 0.608 120.508 119.950 -0.085 0.000 2.654 103 F HA 0.960 5.487 4.527 -0.000 0.000 0.334 103 F C 0.169 175.900 175.800 -0.114 0.000 1.078 103 F CA -1.465 56.474 58.000 -0.101 0.000 0.986 103 F CB 0.830 39.728 39.000 -0.170 0.000 1.362 103 F HN 0.475 nan 8.300 nan 0.000 0.498 104 G N 0.213 109.067 108.800 0.091 0.000 2.372 104 G HA2 0.479 4.439 3.960 -0.000 0.000 0.323 104 G HA3 0.479 4.439 3.960 -0.000 0.000 0.323 104 G C -1.444 173.419 174.900 -0.062 0.000 1.152 104 G CA -0.696 44.348 45.100 -0.093 0.000 0.906 104 G HN 0.657 nan 8.290 nan 0.000 0.460 105 E N 1.751 121.705 120.200 -0.411 0.000 2.044 105 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 105 E C -0.228 176.130 176.600 -0.403 0.000 1.031 105 E CA -0.382 55.791 56.400 -0.379 0.000 0.824 105 E CB 2.012 31.299 29.700 -0.688 0.000 1.076 105 E HN 0.173 nan 8.360 nan 0.000 0.395 106 V N 3.457 123.266 119.914 -0.175 0.000 2.555 106 V HA -0.007 4.113 4.120 -0.000 0.000 0.286 106 V C 1.312 177.303 176.094 -0.172 0.000 1.044 106 V CA 0.633 62.784 62.300 -0.248 0.000 1.026 106 V CB 1.137 32.733 31.823 -0.378 0.000 0.981 106 V HN 0.840 nan 8.190 nan 0.000 0.480 107 T N 0.566 115.025 114.554 -0.159 0.000 3.040 107 T HA 0.347 4.697 4.350 -0.000 0.000 0.266 107 T C 0.223 174.770 174.700 -0.255 0.000 1.005 107 T CA -0.215 61.845 62.100 -0.067 0.000 0.906 107 T CB 0.066 69.002 68.868 0.114 0.000 1.082 107 T HN 0.632 nan 8.240 nan 0.000 0.531 108 E N 1.094 121.008 120.200 -0.477 0.000 2.373 108 E HA 0.431 4.781 4.350 -0.000 0.000 0.251 108 E C -1.601 174.513 176.600 -0.811 0.000 0.923 108 E CA -0.133 55.722 56.400 -0.908 0.000 0.798 108 E CB 1.906 31.348 29.700 -0.429 0.000 1.303 108 E HN 0.244 nan 8.360 nan 0.000 0.412 109 M N 4.922 123.959 119.600 -0.938 0.000 1.987 109 M HA 0.309 4.789 4.480 -0.000 0.000 0.298 109 M C -2.587 173.617 176.300 -0.159 0.000 0.892 109 M CA -2.118 52.852 55.300 -0.550 0.000 0.885 109 M CB 1.179 33.516 32.600 -0.439 0.000 1.469 109 M HN 0.109 nan 8.290 nan 0.000 0.389 110 P HA -0.021 nan 4.420 nan 0.000 0.260 110 P C 0.281 177.751 177.300 0.284 0.000 1.172 110 P CA 0.394 63.645 63.100 0.252 0.000 0.760 110 P CB 0.658 32.498 31.700 0.233 0.000 0.773 111 A N 4.798 127.754 122.820 0.226 0.000 1.884 111 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 111 A C 1.061 178.700 177.584 0.092 0.000 1.197 111 A CA 1.498 53.625 52.037 0.150 0.000 0.637 111 A CB -0.880 18.184 19.000 0.106 0.000 0.827 111 A HN 0.505 nan 8.150 nan 0.000 0.450 112 L N 0.310 121.577 121.223 0.074 0.000 2.272 112 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 112 L C -1.433 175.427 176.870 -0.016 0.000 1.032 112 L CA -1.313 53.531 54.840 0.006 0.000 0.810 112 L CB 1.607 43.679 42.059 0.022 0.000 1.205 112 L HN 0.166 nan 8.230 nan 0.000 0.422 113 P HA 0.062 nan 4.420 nan 0.000 0.264 113 P C 1.348 178.447 177.300 -0.336 0.000 1.259 113 P CA 0.266 63.196 63.100 -0.283 0.000 0.841 113 P CB 0.258 31.730 31.700 -0.381 0.000 1.232 114 F N -0.271 119.649 119.950 -0.049 0.000 2.373 114 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 114 F C 2.342 178.094 175.800 -0.079 0.000 1.080 114 F CA 0.854 58.785 58.000 -0.115 0.000 1.417 114 F CB -0.743 38.178 39.000 -0.132 0.000 1.070 114 F HN -0.143 nan 8.300 nan 0.000 0.546 115 M N -0.567 119.071 119.600 0.064 0.000 2.476 115 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 115 M C 1.800 178.072 176.300 -0.046 0.000 1.079 115 M CA 1.256 56.563 55.300 0.011 0.000 1.104 115 M CB -0.814 31.744 32.600 -0.070 0.000 1.409 115 M HN 0.228 nan 8.290 nan 0.000 0.467 116 L N -0.810 120.374 121.223 -0.065 0.000 2.567 116 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 116 L C 0.967 177.789 176.870 -0.079 0.000 1.119 116 L CA -0.471 54.333 54.840 -0.060 0.000 0.871 116 L CB -0.435 41.594 42.059 -0.050 0.000 1.036 116 L HN 0.035 nan 8.230 nan 0.000 0.459 117 A N 0.171 122.892 122.820 -0.166 0.000 2.409 117 A HA 0.147 4.467 4.320 -0.000 0.000 0.262 117 A C 1.044 178.459 177.584 -0.281 0.000 1.113 117 A CA -0.242 51.547 52.037 -0.413 0.000 0.790 117 A CB 0.488 18.906 19.000 -0.970 0.000 1.046 117 A HN 0.129 nan 8.150 nan 0.000 0.496 118 E N 1.308 121.316 120.200 -0.321 0.000 2.276 118 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 118 E C 0.047 176.354 176.600 -0.488 0.000 0.983 118 E CA 0.373 56.541 56.400 -0.387 0.000 0.861 118 E CB -0.005 29.438 29.700 -0.428 0.000 0.817 118 E HN 0.749 nan 8.360 nan 0.000 0.485 119 F N 0.080 119.759 119.950 -0.453 0.000 2.378 119 F HA 0.324 4.851 4.527 0.000 0.000 0.319 119 F C 1.048 176.776 175.800 -0.120 0.000 1.155 119 F CA -0.775 56.939 58.000 -0.476 0.000 1.157 119 F CB 0.456 39.226 39.000 -0.383 0.000 1.252 119 F HN -0.336 nan 8.300 nan 0.000 0.550 120 D N -0.045 120.374 120.400 0.031 0.000 2.338 120 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 120 D C 0.886 177.005 176.300 -0.302 0.000 0.967 120 D CA 1.090 55.087 54.000 -0.005 0.000 0.896 120 D CB 0.558 41.492 40.800 0.223 0.000 1.028 120 D HN 0.748 nan 8.370 nan 0.000 0.493 121 G N -0.304 108.259 108.800 -0.395 0.000 2.815 121 G HA2 0.514 4.474 3.960 -0.000 0.000 0.305 121 G HA3 0.514 4.474 3.960 -0.000 0.000 0.305 121 G C -1.605 172.686 174.900 -1.016 0.000 1.277 121 G CA -0.331 44.035 45.100 -1.223 0.000 0.795 121 G HN -0.045 nan 8.290 nan 0.000 0.528 122 V N -0.445 118.601 119.914 -1.447 0.000 2.789 122 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 122 V C -0.673 175.083 176.094 -0.564 0.000 1.073 122 V CA -0.715 61.092 62.300 -0.822 0.000 0.921 122 V CB 1.905 33.440 31.823 -0.480 0.000 1.009 122 V HN 0.571 nan 8.190 nan 0.000 0.426 123 V N 2.640 122.261 119.914 -0.489 0.000 2.326 123 V HA 0.592 4.712 4.120 -0.000 0.000 0.281 123 V C 0.753 176.743 176.094 -0.174 0.000 1.015 123 V CA -0.396 61.691 62.300 -0.355 0.000 0.823 123 V CB 1.553 33.037 31.823 -0.566 0.000 1.009 123 V HN 1.027 nan 8.190 nan 0.000 0.436 124 G N 5.139 113.914 108.800 -0.042 0.000 2.364 124 G HA2 0.393 4.353 3.960 -0.000 0.000 0.267 124 G HA3 0.393 4.353 3.960 -0.000 0.000 0.267 124 G C 0.424 175.327 174.900 0.004 0.000 1.233 124 G CA -0.408 44.707 45.100 0.025 0.000 0.885 124 G HN 0.525 nan 8.290 nan 0.000 0.490 125 M N 2.956 122.532 119.600 -0.039 0.000 2.549 125 M HA 0.212 4.692 4.480 -0.000 0.000 0.273 125 M C 1.147 177.527 176.300 0.133 0.000 1.213 125 M CA -0.835 54.370 55.300 -0.159 0.000 0.976 125 M CB 0.188 32.462 32.600 -0.544 0.000 1.457 125 M HN 0.502 nan 8.290 nan 0.000 0.485 126 G N -0.229 108.686 108.800 0.192 0.000 2.535 126 G HA2 0.565 4.525 3.960 -0.000 0.000 0.303 126 G HA3 0.565 4.525 3.960 -0.000 0.000 0.303 126 G C -0.712 174.237 174.900 0.082 0.000 1.237 126 G CA -0.518 44.748 45.100 0.277 0.000 0.986 126 G HN 0.137 nan 8.290 nan 0.000 0.494 127 F N -0.806 119.160 119.950 0.027 0.000 2.406 127 F HA 0.279 4.806 4.527 -0.000 0.000 0.327 127 F C 1.746 177.560 175.800 0.023 0.000 1.153 127 F CA -0.524 57.473 58.000 -0.005 0.000 1.218 127 F CB 1.158 40.073 39.000 -0.140 0.000 1.215 127 F HN 0.293 nan 8.300 nan 0.000 0.570 128 I N 0.692 121.389 120.570 0.212 0.000 2.567 128 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 128 I C 1.617 177.794 176.117 0.100 0.000 1.184 128 I CA 1.251 62.628 61.300 0.128 0.000 1.451 128 I CB -0.087 37.973 38.000 0.100 0.000 1.089 128 I HN 0.665 nan 8.210 nan 0.000 0.441 129 E N 0.474 120.738 120.200 0.107 0.000 2.209 129 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 129 E C 1.729 178.352 176.600 0.038 0.000 0.993 129 E CA 0.954 57.379 56.400 0.041 0.000 0.819 129 E CB -0.028 29.663 29.700 -0.016 0.000 0.745 129 E HN 0.495 nan 8.360 nan 0.000 0.477 130 Q N -0.710 119.134 119.800 0.072 0.000 2.282 130 Q HA 0.298 4.638 4.340 -0.000 0.000 0.206 130 Q C -0.073 175.958 176.000 0.053 0.000 0.878 130 Q CA 0.146 55.984 55.803 0.059 0.000 0.944 130 Q CB 0.679 29.469 28.738 0.087 0.000 1.100 130 Q HN 0.167 nan 8.270 nan 0.000 0.509 131 A N 1.619 124.474 122.820 0.059 0.000 2.488 131 A HA 0.227 4.547 4.320 -0.000 0.000 0.249 131 A C 0.185 177.781 177.584 0.019 0.000 1.083 131 A CA -0.158 51.908 52.037 0.047 0.000 0.768 131 A CB 0.095 19.127 19.000 0.053 0.000 1.017 131 A HN 0.119 nan 8.150 nan 0.000 0.496 132 I N 1.991 122.564 120.570 0.005 0.000 2.441 132 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 132 I C 1.441 177.550 176.117 -0.014 0.000 1.049 132 I CA 1.363 62.653 61.300 -0.018 0.000 1.381 132 I CB 0.128 38.101 38.000 -0.046 0.000 1.409 132 I HN 1.118 nan 8.210 nan 0.000 0.523 133 G N 6.041 114.831 108.800 -0.016 0.000 2.143 133 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.248 133 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.248 133 G C 0.812 175.707 174.900 -0.008 0.000 0.991 133 G CA 0.249 45.339 45.100 -0.016 0.000 0.689 133 G HN 0.740 nan 8.290 nan 0.000 0.522 134 R N -2.573 117.927 120.500 -0.000 0.000 3.627 134 R HA -0.188 4.152 4.340 -0.000 0.000 0.281 134 R C 0.598 176.904 176.300 0.010 0.000 1.140 134 R CA 0.857 56.962 56.100 0.007 0.000 0.761 134 R CB -2.283 28.018 30.300 0.003 0.000 1.181 134 R HN 0.635 nan 8.270 nan 0.000 0.472 135 V N 1.313 121.233 119.914 0.011 0.000 2.555 135 V HA 0.037 4.157 4.120 -0.000 0.000 0.286 135 V C 1.246 177.359 176.094 0.030 0.000 1.044 135 V CA 0.182 62.490 62.300 0.013 0.000 1.026 135 V CB 1.629 33.458 31.823 0.009 0.000 0.981 135 V HN 0.145 nan 8.190 nan 0.000 0.480 136 T N 8.435 123.006 114.554 0.028 0.000 2.793 136 T HA 0.140 4.490 4.350 -0.000 0.000 0.289 136 T C -2.181 172.551 174.700 0.053 0.000 0.956 136 T CA -0.400 61.724 62.100 0.040 0.000 1.177 136 T CB 0.406 69.292 68.868 0.030 0.000 0.897 136 T HN 0.514 nan 8.240 nan 0.000 0.533 137 P HA 0.130 nan 4.420 nan 0.000 0.268 137 P C 1.147 178.500 177.300 0.088 0.000 1.208 137 P CA -0.315 62.837 63.100 0.086 0.000 0.777 137 P CB 0.556 32.319 31.700 0.105 0.000 0.875 138 I N 1.610 122.235 120.570 0.092 0.000 2.361 138 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 138 I C 1.741 177.932 176.117 0.123 0.000 1.133 138 I CA 1.310 62.664 61.300 0.090 0.000 1.413 138 I CB -0.142 37.907 38.000 0.081 0.000 1.073 138 I HN 0.290 nan 8.210 nan 0.000 0.424 139 F N 1.543 121.489 119.950 -0.007 0.000 2.146 139 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 139 F C 2.071 177.896 175.800 0.042 0.000 1.096 139 F CA 1.658 59.663 58.000 0.008 0.000 1.275 139 F CB -0.109 38.900 39.000 0.015 0.000 1.008 139 F HN 0.134 nan 8.300 nan 0.000 0.480 140 D N 0.244 120.686 120.400 0.069 0.000 2.116 140 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 140 D C 1.767 178.025 176.300 -0.069 0.000 0.998 140 D CA 1.739 55.735 54.000 -0.007 0.000 0.836 140 D CB -0.746 40.085 40.800 0.052 0.000 0.951 140 D HN 0.429 nan 8.370 nan 0.000 0.449 141 N N -0.049 118.630 118.700 -0.035 0.000 2.084 141 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 141 N C 2.009 177.471 175.510 -0.080 0.000 1.030 141 N CA 0.561 53.589 53.050 -0.037 0.000 0.849 141 N CB -0.017 38.469 38.487 -0.001 0.000 1.012 141 N HN 0.136 nan 8.380 nan 0.000 0.423 142 I N 1.109 121.604 120.570 -0.125 0.000 2.208 142 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 142 I C 2.019 178.004 176.117 -0.220 0.000 1.097 142 I CA 1.095 62.300 61.300 -0.158 0.000 1.363 142 I CB -0.283 37.609 38.000 -0.180 0.000 1.051 142 I HN 0.190 nan 8.210 nan 0.000 0.413 143 I N 0.172 120.535 120.570 -0.344 0.000 2.286 143 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 143 I C 2.607 178.646 176.117 -0.131 0.000 1.115 143 I CA 1.193 62.328 61.300 -0.276 0.000 1.392 143 I CB -0.279 37.541 38.000 -0.299 0.000 1.065 143 I HN 0.178 nan 8.210 nan 0.000 0.418 144 S N 0.330 115.971 115.700 -0.099 0.000 2.370 144 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 144 S C 1.855 176.429 174.600 -0.042 0.000 1.033 144 S CA 1.308 59.477 58.200 -0.052 0.000 1.011 144 S CB -0.347 62.831 63.200 -0.036 0.000 0.852 144 S HN 0.503 nan 8.310 nan 0.000 0.457 145 Q N 0.183 119.954 119.800 -0.048 0.000 2.308 145 Q HA -0.041 4.299 4.340 -0.000 0.000 0.209 145 Q C 1.334 177.317 176.000 -0.028 0.000 0.985 145 Q CA 0.657 56.441 55.803 -0.032 0.000 0.881 145 Q CB -0.475 28.244 28.738 -0.031 0.000 0.917 145 Q HN 0.667 nan 8.270 nan 0.000 0.443 146 G N 0.828 109.605 108.800 -0.039 0.000 2.314 146 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 146 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 146 G C 0.537 175.426 174.900 -0.017 0.000 1.059 146 G CA 0.441 45.525 45.100 -0.027 0.000 0.982 146 G HN 0.460 nan 8.290 nan 0.000 0.505 147 V N -3.445 116.457 119.914 -0.021 0.000 3.562 147 V HA 0.520 4.640 4.120 -0.000 0.000 0.270 147 V C 1.272 177.367 176.094 0.001 0.000 1.418 147 V CA 0.086 62.382 62.300 -0.007 0.000 1.033 147 V CB 0.057 31.877 31.823 -0.005 0.000 0.820 147 V HN 0.331 nan 8.190 nan 0.000 0.441 148 L N 1.829 123.049 121.223 -0.006 0.000 2.416 148 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 148 L C 1.707 178.596 176.870 0.031 0.000 1.161 148 L CA 0.125 54.977 54.840 0.020 0.000 0.845 148 L CB 1.026 43.096 42.059 0.017 0.000 1.119 148 L HN 0.200 nan 8.230 nan 0.000 0.464 149 K N 1.824 122.252 120.400 0.046 0.000 2.209 149 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 149 K C -0.047 176.582 176.600 0.048 0.000 1.048 149 K CA 1.283 57.595 56.287 0.043 0.000 0.940 149 K CB 0.348 32.876 32.500 0.047 0.000 0.729 149 K HN 0.617 nan 8.250 nan 0.000 0.451 150 E N -0.481 119.761 120.200 0.071 0.000 2.392 150 E HA 0.088 4.438 4.350 -0.000 0.000 0.279 150 E C -1.691 174.989 176.600 0.132 0.000 0.964 150 E CA -0.649 55.798 56.400 0.079 0.000 0.777 150 E CB 1.739 31.480 29.700 0.068 0.000 1.249 150 E HN -0.016 nan 8.360 nan 0.000 0.449 151 D N 1.699 122.180 120.400 0.135 0.000 2.688 151 D HA 0.183 4.823 4.640 -0.000 0.000 0.228 151 D C -0.721 175.769 176.300 0.316 0.000 1.116 151 D CA 0.394 54.534 54.000 0.233 0.000 1.023 151 D CB 0.131 41.034 40.800 0.172 0.000 1.100 151 D HN 0.215 nan 8.370 nan 0.000 0.487 152 V N -1.644 118.479 119.914 0.347 0.000 3.178 152 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 152 V C -1.257 174.940 176.094 0.172 0.000 1.262 152 V CA -1.368 61.002 62.300 0.116 0.000 1.030 152 V CB 1.738 33.554 31.823 -0.011 0.000 1.074 152 V HN 0.058 nan 8.190 nan 0.000 0.438 153 F N -0.201 119.713 119.950 -0.059 0.000 2.591 153 F HA 0.948 5.475 4.527 -0.000 0.000 0.309 153 F C -0.366 175.452 175.800 0.030 0.000 1.098 153 F CA -0.761 57.181 58.000 -0.095 0.000 0.937 153 F CB 1.737 40.522 39.000 -0.358 0.000 1.250 153 F HN 0.531 nan 8.300 nan 0.000 0.447 154 S N 1.762 117.593 115.700 0.218 0.000 2.532 154 S HA 0.738 5.208 4.470 -0.000 0.000 0.301 154 S C -1.520 173.069 174.600 -0.018 0.000 1.083 154 S CA -0.535 57.763 58.200 0.163 0.000 1.025 154 S CB 1.484 64.872 63.200 0.312 0.000 1.056 154 S HN 0.491 nan 8.310 nan 0.000 0.494 155 F N 2.022 121.784 119.950 -0.313 0.000 2.495 155 F HA 0.516 5.043 4.527 -0.000 0.000 0.327 155 F C -0.673 174.693 175.800 -0.723 0.000 1.103 155 F CA -0.735 57.000 58.000 -0.441 0.000 0.949 155 F CB 1.461 40.207 39.000 -0.423 0.000 1.142 155 F HN 0.587 nan 8.300 nan 0.000 0.457 156 Y N 4.454 124.458 120.300 -0.493 0.000 2.327 156 Y HA 0.440 4.990 4.550 0.000 0.000 0.325 156 Y C -1.990 173.847 175.900 -0.104 0.000 0.999 156 Y CA -1.517 56.386 58.100 -0.329 0.000 1.195 156 Y CB 0.713 39.084 38.460 -0.149 0.000 1.132 156 Y HN 0.569 nan 8.280 nan 0.000 0.455 157 Y N 6.454 126.278 120.300 -0.794 0.000 2.356 157 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 157 Y C 0.463 175.873 175.900 -0.817 0.000 0.958 157 Y CA -1.000 56.592 58.100 -0.848 0.000 1.196 157 Y CB 1.216 39.103 38.460 -0.955 0.000 1.137 157 Y HN 0.680 nan 8.280 nan 0.000 0.485 158 N N 2.859 121.206 118.700 -0.588 0.000 2.381 158 N HA 0.212 4.952 4.740 -0.000 0.000 0.254 158 N C -0.344 175.155 175.510 -0.019 0.000 1.264 158 N CA -0.591 52.273 53.050 -0.310 0.000 0.942 158 N CB 0.808 39.233 38.487 -0.104 0.000 1.190 158 N HN 0.612 nan 8.380 nan 0.000 0.495 159 R N 0.738 121.243 120.500 0.009 0.000 2.637 159 R HA 0.042 4.382 4.340 -0.000 0.000 0.269 159 R C -0.276 176.030 176.300 0.010 0.000 1.089 159 R CA -0.565 55.544 56.100 0.016 0.000 1.177 159 R CB 0.280 30.580 30.300 -0.001 0.000 1.091 159 R HN 0.603 nan 8.270 nan 0.000 0.540 160 D N -0.029 120.364 120.400 -0.011 0.000 2.364 160 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 160 D C -0.742 175.549 176.300 -0.015 0.000 1.221 160 D CA 0.832 54.812 54.000 -0.034 0.000 0.891 160 D CB 0.811 41.591 40.800 -0.032 0.000 1.190 160 D HN 0.276 nan 8.370 nan 0.000 0.449 161 S N 0.259 115.949 115.700 -0.017 0.000 2.533 161 S HA 0.173 4.643 4.470 -0.000 0.000 0.271 161 S C 0.070 174.672 174.600 0.003 0.000 1.143 161 S CA -0.643 57.557 58.200 0.000 0.000 0.891 161 S CB 1.440 64.647 63.200 0.011 0.000 1.105 161 S HN 0.508 nan 8.310 nan 0.000 0.468 162 E N 2.209 122.414 120.200 0.009 0.000 2.489 162 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 162 E C 0.081 176.691 176.600 0.017 0.000 1.057 162 E CA 0.070 56.478 56.400 0.012 0.000 0.866 162 E CB 0.066 29.773 29.700 0.013 0.000 0.916 162 E HN 0.697 nan 8.360 nan 0.000 0.500 163 N N -0.847 117.864 118.700 0.017 0.000 2.448 163 N HA 0.189 4.929 4.740 -0.000 0.000 0.279 163 N C -0.845 174.677 175.510 0.021 0.000 1.025 163 N CA -0.615 52.446 53.050 0.020 0.000 0.898 163 N CB 1.977 40.475 38.487 0.020 0.000 1.303 163 N HN -0.232 nan 8.380 nan 0.000 0.495 164 S N 1.605 117.317 115.700 0.021 0.000 3.844 164 S HA -0.060 4.410 4.470 -0.000 0.000 0.193 164 S C 0.896 175.510 174.600 0.023 0.000 1.255 164 S CA -0.078 58.134 58.200 0.021 0.000 1.028 164 S CB -0.657 62.556 63.200 0.022 0.000 1.436 164 S HN 0.787 nan 8.310 nan 0.000 0.442 165 Q N -0.465 119.351 119.800 0.027 0.000 2.126 165 Q HA 0.197 4.537 4.340 -0.000 0.000 0.233 165 Q C 0.161 176.186 176.000 0.041 0.000 0.788 165 Q CA -0.287 55.535 55.803 0.031 0.000 0.968 165 Q CB 0.404 29.158 28.738 0.027 0.000 1.163 165 Q HN 0.426 nan 8.270 nan 0.000 0.471 166 S N 1.607 117.334 115.700 0.046 0.000 2.501 166 S HA 0.630 5.100 4.470 -0.000 0.000 0.301 166 S C 0.048 174.690 174.600 0.070 0.000 1.096 166 S CA -1.105 57.135 58.200 0.067 0.000 1.063 166 S CB 1.463 64.705 63.200 0.070 0.000 1.042 166 S HN 0.440 nan 8.310 nan 0.000 0.494 167 L N 1.208 122.493 121.223 0.103 0.000 2.410 167 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 167 L C 1.155 178.077 176.870 0.085 0.000 1.152 167 L CA -0.581 54.317 54.840 0.096 0.000 0.855 167 L CB -0.067 42.071 42.059 0.132 0.000 1.129 167 L HN 0.837 nan 8.230 nan 0.000 0.463 168 G N 2.446 111.262 108.800 0.027 0.000 2.471 168 G HA2 0.374 4.334 3.960 -0.000 0.000 0.219 168 G HA3 0.374 4.334 3.960 -0.000 0.000 0.219 168 G C 0.595 175.531 174.900 0.060 0.000 1.125 168 G CA 0.521 45.620 45.100 -0.002 0.000 0.775 168 G HN 1.224 nan 8.290 nan 0.000 0.548 169 G N -1.960 106.877 108.800 0.062 0.000 2.328 169 G HA2 0.484 4.444 3.960 -0.000 0.000 0.295 169 G HA3 0.484 4.444 3.960 -0.000 0.000 0.295 169 G C -1.996 172.970 174.900 0.109 0.000 1.413 169 G CA -0.303 44.819 45.100 0.036 0.000 0.817 169 G HN 0.429 nan 8.290 nan 0.000 0.546 170 Q N -0.522 119.343 119.800 0.107 0.000 2.352 170 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 170 Q C -1.977 173.922 176.000 -0.169 0.000 1.006 170 Q CA -0.862 54.957 55.803 0.026 0.000 0.880 170 Q CB 2.594 31.412 28.738 0.133 0.000 1.392 170 Q HN 0.860 nan 8.270 nan 0.000 0.401 171 I N 3.743 124.103 120.570 -0.349 0.000 2.406 171 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 171 I C -1.430 174.486 176.117 -0.334 0.000 0.999 171 I CA -0.890 60.036 61.300 -0.624 0.000 1.124 171 I CB 1.648 38.965 38.000 -1.139 0.000 1.289 171 I HN 0.478 nan 8.210 nan 0.000 0.441 172 V N 8.077 127.888 119.914 -0.171 0.000 2.427 172 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 172 V C -0.325 175.785 176.094 0.027 0.000 1.034 172 V CA -0.638 61.652 62.300 -0.016 0.000 0.893 172 V CB 1.575 33.469 31.823 0.119 0.000 0.982 172 V HN 0.462 nan 8.190 nan 0.000 0.452 173 L N 4.540 125.791 121.223 0.047 0.000 2.262 173 L HA 0.730 5.070 4.340 -0.000 0.000 0.288 173 L C 0.921 177.911 176.870 0.200 0.000 1.035 173 L CA 0.913 55.854 54.840 0.168 0.000 0.820 173 L CB 0.607 42.747 42.059 0.135 0.000 1.204 173 L HN 0.937 nan 8.230 nan 0.000 0.424 174 G N 1.912 110.879 108.800 0.279 0.000 2.144 174 G HA2 0.173 4.133 3.960 -0.000 0.000 0.218 174 G HA3 0.173 4.133 3.960 -0.000 0.000 0.218 174 G C 0.315 175.306 174.900 0.151 0.000 0.988 174 G CA 0.029 45.254 45.100 0.208 0.000 0.659 174 G HN 1.285 nan 8.290 nan 0.000 0.522 175 G N -1.739 107.152 108.800 0.152 0.000 2.344 175 G HA2 0.639 4.599 3.960 -0.000 0.000 0.282 175 G HA3 0.639 4.599 3.960 -0.000 0.000 0.282 175 G C -0.584 174.417 174.900 0.169 0.000 1.281 175 G CA 0.622 45.798 45.100 0.128 0.000 0.877 175 G HN 1.216 nan 8.290 nan 0.000 0.494 176 S N -0.671 115.156 115.700 0.211 0.000 2.726 176 S HA 0.721 5.191 4.470 -0.000 0.000 0.308 176 S C -1.516 173.280 174.600 0.327 0.000 1.115 176 S CA -0.476 57.933 58.200 0.349 0.000 0.965 176 S CB 1.970 65.397 63.200 0.379 0.000 1.145 176 S HN 0.717 nan 8.310 nan 0.000 0.532 177 D N 0.629 121.245 120.400 0.360 0.000 2.420 177 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 177 D C -2.154 174.122 176.300 -0.040 0.000 1.185 177 D CA -2.266 51.838 54.000 0.174 0.000 0.904 177 D CB 1.440 42.376 40.800 0.226 0.000 1.102 177 D HN -0.032 nan 8.370 nan 0.000 0.534 178 P HA -0.190 nan 4.420 nan 0.000 0.219 178 P C 1.157 178.027 177.300 -0.716 0.000 1.144 178 P CA 0.954 63.555 63.100 -0.832 0.000 0.806 178 P CB 0.397 31.822 31.700 -0.460 0.000 0.771 179 Q N -0.994 118.509 119.800 -0.495 0.000 2.226 179 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 179 Q C 0.803 176.366 176.000 -0.728 0.000 0.975 179 Q CA 1.678 57.135 55.803 -0.576 0.000 0.866 179 Q CB -0.698 27.672 28.738 -0.614 0.000 0.915 179 Q HN 0.447 nan 8.270 nan 0.000 0.440 180 H N -1.619 117.243 119.070 -0.346 0.000 2.486 180 H HA 0.252 4.808 4.556 0.000 0.000 0.284 180 H C -1.245 174.001 175.328 -0.136 0.000 1.103 180 H CA -0.262 55.592 56.048 -0.324 0.000 1.089 180 H CB 0.256 29.716 29.762 -0.503 0.000 1.603 180 H HN 0.187 nan 8.280 nan 0.000 0.557 181 Y N -1.437 118.688 120.300 -0.292 0.000 2.592 181 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 181 Y C -1.590 174.160 175.900 -0.250 0.000 1.136 181 Y CA -1.540 56.391 58.100 -0.281 0.000 1.042 181 Y CB 1.266 39.402 38.460 -0.540 0.000 1.325 181 Y HN 0.056 nan 8.280 nan 0.000 0.457 182 E N 1.405 121.587 120.200 -0.031 0.000 2.369 182 E HA 0.732 5.082 4.350 -0.000 0.000 0.270 182 E C -0.044 176.557 176.600 0.002 0.000 0.909 182 E CA -1.117 55.234 56.400 -0.083 0.000 0.775 182 E CB 2.503 32.158 29.700 -0.075 0.000 1.270 182 E HN 1.490 nan 8.360 nan 0.000 0.445 183 G N 1.372 110.165 108.800 -0.011 0.000 2.741 183 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.222 183 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.222 183 G C -0.981 173.943 174.900 0.040 0.000 1.364 183 G CA -0.249 44.870 45.100 0.031 0.000 0.866 183 G HN 0.700 nan 8.290 nan 0.000 0.555 184 N N -1.000 117.740 118.700 0.066 0.000 2.459 184 N HA 0.697 5.437 4.740 -0.000 0.000 0.288 184 N C -0.052 175.435 175.510 -0.037 0.000 1.186 184 N CA -0.736 52.321 53.050 0.012 0.000 0.917 184 N CB 0.958 39.441 38.487 -0.007 0.000 1.219 184 N HN 0.440 nan 8.380 nan 0.000 0.525 185 F N 0.104 120.003 119.950 -0.085 0.000 2.435 185 F HA 0.197 4.724 4.527 -0.000 0.000 0.316 185 F C 0.436 176.031 175.800 -0.342 0.000 1.220 185 F CA 0.510 58.361 58.000 -0.248 0.000 1.241 185 F CB 0.473 39.096 39.000 -0.627 0.000 1.234 185 F HN 0.383 nan 8.300 nan 0.000 0.569 186 H N -0.017 119.022 119.070 -0.051 0.000 3.172 186 H HA 0.295 4.851 4.556 0.000 0.000 0.322 186 H C -1.280 174.001 175.328 -0.077 0.000 1.003 186 H CA -0.674 55.403 56.048 0.048 0.000 1.466 186 H CB 0.465 30.321 29.762 0.157 0.000 1.673 186 H HN 0.309 nan 8.280 nan 0.000 0.512 187 Y N 2.245 122.606 120.300 0.102 0.000 2.298 187 Y HA 0.461 5.011 4.550 0.000 0.000 0.329 187 Y C 0.544 176.463 175.900 0.030 0.000 1.293 187 Y CA -0.451 57.643 58.100 -0.009 0.000 1.388 187 Y CB 0.860 39.279 38.460 -0.069 0.000 1.309 187 Y HN 0.371 nan 8.280 nan 0.000 0.544 188 I N 0.805 121.452 120.570 0.128 0.000 2.865 188 I HA 0.284 4.454 4.170 -0.000 0.000 0.302 188 I C -0.951 175.209 176.117 0.072 0.000 1.140 188 I CA -0.921 60.437 61.300 0.097 0.000 1.021 188 I CB 2.295 40.339 38.000 0.074 0.000 1.233 188 I HN 0.594 nan 8.210 nan 0.000 0.427 189 N N 4.035 122.771 118.700 0.060 0.000 2.479 189 N HA 0.480 5.220 4.740 -0.000 0.000 0.285 189 N C -0.950 174.580 175.510 0.032 0.000 1.075 189 N CA -0.764 52.310 53.050 0.040 0.000 0.967 189 N CB 1.410 39.911 38.487 0.024 0.000 1.137 189 N HN 0.310 nan 8.380 nan 0.000 0.472 190 L N 3.041 124.279 121.223 0.026 0.000 2.490 190 L HA 0.036 4.376 4.340 -0.000 0.000 0.274 190 L C 1.761 178.611 176.870 -0.033 0.000 1.201 190 L CA -0.054 54.788 54.840 0.003 0.000 0.869 190 L CB 0.450 42.477 42.059 -0.054 0.000 1.123 190 L HN 0.626 nan 8.230 nan 0.000 0.484 191 I N 1.172 121.725 120.570 -0.027 0.000 2.069 191 I HA -0.230 3.940 4.170 -0.000 0.000 0.237 191 I C 1.064 177.139 176.117 -0.071 0.000 1.053 191 I CA 1.714 62.993 61.300 -0.035 0.000 1.311 191 I CB -0.201 37.785 38.000 -0.024 0.000 1.030 191 I HN 0.546 nan 8.210 nan 0.000 0.398 192 K N 0.376 120.708 120.400 -0.113 0.000 2.378 192 K HA 0.262 4.582 4.320 -0.000 0.000 0.252 192 K C -0.530 175.892 176.600 -0.297 0.000 0.931 192 K CA -0.536 55.654 56.287 -0.163 0.000 0.794 192 K CB 1.605 34.022 32.500 -0.138 0.000 1.181 192 K HN -0.045 nan 8.250 nan 0.000 0.425 193 T N 1.597 115.941 114.554 -0.349 0.000 2.926 193 T HA 0.434 4.784 4.350 -0.000 0.000 0.307 193 T C 0.918 175.128 174.700 -0.817 0.000 1.059 193 T CA 1.598 63.316 62.100 -0.638 0.000 1.122 193 T CB 0.026 68.637 68.868 -0.428 0.000 0.972 193 T HN 0.966 nan 8.240 nan 0.000 0.545 194 G N 1.968 109.765 108.800 -1.671 0.000 2.211 194 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.201 194 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.201 194 G C -0.175 174.299 174.900 -0.710 0.000 0.997 194 G CA -0.026 44.446 45.100 -1.047 0.000 0.652 194 G HN 1.103 nan 8.290 nan 0.000 0.500 195 V N -0.543 118.875 119.914 -0.827 0.000 2.777 195 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 195 V C -0.537 175.442 176.094 -0.191 0.000 1.112 195 V CA -0.853 61.279 62.300 -0.279 0.000 0.917 195 V CB 1.662 33.411 31.823 -0.123 0.000 1.018 195 V HN 0.318 nan 8.190 nan 0.000 0.426 196 W N 3.404 124.865 121.300 0.269 0.000 1.395 196 W HA 0.465 5.125 4.660 -0.000 0.000 0.451 196 W C 0.560 177.166 176.519 0.146 0.000 0.619 196 W CA 0.030 57.538 57.345 0.271 0.000 2.212 196 W CB 0.252 29.907 29.460 0.324 0.000 1.537 196 W HN 0.535 nan 8.180 nan 0.000 0.275 197 Q N 2.632 122.562 119.800 0.218 0.000 2.337 197 Q HA 0.580 4.920 4.340 -0.000 0.000 0.270 197 Q C -0.397 175.657 176.000 0.090 0.000 1.043 197 Q CA -0.740 55.144 55.803 0.136 0.000 0.794 197 Q CB 1.798 30.583 28.738 0.078 0.000 1.281 197 Q HN 0.439 nan 8.270 nan 0.000 0.446 198 I N -0.726 119.893 120.570 0.081 0.000 3.108 198 I HA 0.570 4.740 4.170 -0.000 0.000 0.312 198 I C -0.855 175.285 176.117 0.039 0.000 1.095 198 I CA -1.300 60.033 61.300 0.055 0.000 1.000 198 I CB 2.005 40.041 38.000 0.061 0.000 1.229 198 I HN 0.465 nan 8.210 nan 0.000 0.454 199 Q N 3.124 122.942 119.800 0.031 0.000 2.295 199 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 199 Q C -0.920 175.088 176.000 0.014 0.000 0.976 199 Q CA 0.119 55.934 55.803 0.020 0.000 0.923 199 Q CB 1.045 29.791 28.738 0.013 0.000 1.185 199 Q HN 0.734 nan 8.270 nan 0.000 0.410 200 M N 4.626 124.223 119.600 -0.005 0.000 2.072 200 M HA 0.298 4.778 4.480 -0.000 0.000 0.331 200 M C -0.151 176.116 176.300 -0.056 0.000 1.004 200 M CA -0.212 55.070 55.300 -0.031 0.000 0.952 200 M CB 0.859 33.404 32.600 -0.092 0.000 1.511 200 M HN 0.634 nan 8.290 nan 0.000 0.422 201 K N 2.810 123.158 120.400 -0.087 0.000 2.209 201 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 201 K C 0.590 177.091 176.600 -0.165 0.000 1.048 201 K CA 1.018 57.183 56.287 -0.204 0.000 0.940 201 K CB 0.135 32.313 32.500 -0.536 0.000 0.729 201 K HN 0.886 nan 8.250 nan 0.000 0.451 202 G N -1.063 107.683 108.800 -0.091 0.000 2.355 202 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 202 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 202 G C -1.900 172.926 174.900 -0.123 0.000 1.507 202 G CA -0.945 44.106 45.100 -0.082 0.000 0.823 202 G HN -0.138 nan 8.290 nan 0.000 0.569 203 V N 0.726 120.516 119.914 -0.206 0.000 2.656 203 V HA 0.827 4.947 4.120 -0.000 0.000 0.307 203 V C 0.144 176.088 176.094 -0.250 0.000 1.051 203 V CA -0.484 61.592 62.300 -0.374 0.000 0.893 203 V CB 1.630 33.086 31.823 -0.612 0.000 0.999 203 V HN 1.365 nan 8.190 nan 0.000 0.426 204 S N 2.843 118.373 115.700 -0.283 0.000 2.526 204 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 204 S C -0.974 173.515 174.600 -0.185 0.000 1.092 204 S CA -0.772 57.325 58.200 -0.171 0.000 0.980 204 S CB 1.981 65.116 63.200 -0.109 0.000 1.048 204 S HN 0.439 nan 8.310 nan 0.000 0.483 205 V N 3.044 122.892 119.914 -0.111 0.000 2.266 205 V HA 0.727 4.847 4.120 -0.000 0.000 0.271 205 V C 1.047 177.119 176.094 -0.037 0.000 1.032 205 V CA 0.620 62.870 62.300 -0.084 0.000 0.806 205 V CB -0.337 31.448 31.823 -0.063 0.000 1.052 205 V HN 1.591 nan 8.190 nan 0.000 0.449 206 G N 4.624 113.408 108.800 -0.026 0.000 2.488 206 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 206 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 206 G C 0.090 174.980 174.900 -0.016 0.000 1.209 206 G CA -0.120 44.977 45.100 -0.005 0.000 0.929 206 G HN 0.687 nan 8.290 nan 0.000 0.578 207 S N 1.465 117.160 115.700 -0.008 0.000 2.921 207 S HA 0.639 5.109 4.470 -0.000 0.000 0.244 207 S C 0.073 174.668 174.600 -0.009 0.000 1.291 207 S CA 0.666 58.859 58.200 -0.010 0.000 1.010 207 S CB 0.233 63.429 63.200 -0.006 0.000 1.255 207 S HN 2.003 nan 8.310 nan 0.000 0.492 208 S N 0.098 115.789 115.700 -0.015 0.000 2.284 208 S HA 0.013 4.483 4.470 -0.000 0.000 0.220 208 S C -0.540 174.049 174.600 -0.019 0.000 0.692 208 S CA -0.848 57.345 58.200 -0.011 0.000 0.895 208 S CB -0.765 62.431 63.200 -0.005 0.000 1.346 208 S HN 0.225 nan 8.310 nan 0.000 0.391 209 T N 4.149 118.692 114.554 -0.018 0.000 3.058 209 T HA 0.193 4.543 4.350 -0.000 0.000 0.249 209 T C 1.442 176.134 174.700 -0.013 0.000 0.949 209 T CA 0.125 62.210 62.100 -0.025 0.000 1.204 209 T CB -0.859 68.001 68.868 -0.014 0.000 0.963 209 T HN 0.768 nan 8.240 nan 0.000 0.634 210 L N 1.093 122.309 121.223 -0.012 0.000 2.592 210 L HA 0.525 4.865 4.340 -0.000 0.000 0.227 210 L C 0.174 177.060 176.870 0.026 0.000 1.127 210 L CA 0.351 55.194 54.840 0.006 0.000 0.884 210 L CB -0.232 41.831 42.059 0.007 0.000 1.065 210 L HN 0.313 nan 8.230 nan 0.000 0.457 211 L N -1.332 119.906 121.223 0.024 0.000 2.327 211 L HA 0.352 4.692 4.340 -0.000 0.000 0.258 211 L C 0.510 177.417 176.870 0.062 0.000 1.024 211 L CA -1.143 53.746 54.840 0.081 0.000 0.825 211 L CB 1.897 44.051 42.059 0.159 0.000 1.386 211 L HN 0.046 nan 8.230 nan 0.000 0.417 212 c N 1.112 119.798 118.600 0.144 0.000 3.989 212 c HA -0.172 4.398 4.570 -0.000 0.000 0.297 212 c C 0.969 175.077 174.090 0.031 0.000 1.435 212 c CA 0.222 56.620 56.329 0.114 0.000 2.040 212 c CB -2.344 40.192 42.510 0.043 0.000 1.308 212 c HN 0.878 nan 8.230 nan 0.000 0.704 213 E N 0.156 120.375 120.200 0.031 0.000 2.397 213 E HA 0.299 4.649 4.350 -0.000 0.000 0.254 213 E C 1.114 177.720 176.600 0.009 0.000 1.231 213 E CA 0.462 56.866 56.400 0.007 0.000 0.954 213 E CB 0.174 29.881 29.700 0.011 0.000 1.024 213 E HN 0.537 nan 8.360 nan 0.000 0.481 214 D N -0.962 119.435 120.400 -0.005 0.000 2.921 214 D HA -0.208 4.432 4.640 -0.000 0.000 0.202 214 D C 0.308 176.605 176.300 -0.005 0.000 1.082 214 D CA 1.896 55.895 54.000 -0.003 0.000 1.014 214 D CB -1.434 39.372 40.800 0.011 0.000 1.120 214 D HN 0.801 nan 8.370 nan 0.000 0.416 215 G N -0.959 107.836 108.800 -0.008 0.000 2.662 215 G HA2 0.285 4.245 3.960 -0.000 0.000 0.686 215 G HA3 0.285 4.245 3.960 -0.000 0.000 0.686 215 G C 0.089 175.010 174.900 0.035 0.000 1.271 215 G CA -0.126 44.969 45.100 -0.008 0.000 0.816 215 G HN 1.444 nan 8.290 nan 0.000 0.608 216 c N -1.187 117.439 118.600 0.044 0.000 3.253 216 c HA 0.822 5.392 4.570 -0.000 0.000 0.362 216 c C -0.835 173.316 174.090 0.101 0.000 1.487 216 c CA -1.187 55.207 56.329 0.108 0.000 1.179 216 c CB 0.674 43.315 42.510 0.219 0.000 1.660 216 c HN 1.393 nan 8.230 nan 0.000 0.438 217 L N 1.757 123.077 121.223 0.162 0.000 2.334 217 L HA 0.783 5.123 4.340 -0.000 0.000 0.275 217 L C 0.496 177.470 176.870 0.174 0.000 1.036 217 L CA 0.015 54.934 54.840 0.132 0.000 0.807 217 L CB 1.546 43.670 42.059 0.109 0.000 1.231 217 L HN 1.166 nan 8.230 nan 0.000 0.438 218 A N 3.546 126.423 122.820 0.095 0.000 2.332 218 A HA 0.585 4.905 4.320 -0.000 0.000 0.300 218 A C -1.293 176.332 177.584 0.069 0.000 1.153 218 A CA -0.448 51.626 52.037 0.062 0.000 0.764 218 A CB 0.871 19.829 19.000 -0.069 0.000 1.174 218 A HN 0.559 nan 8.150 nan 0.000 0.467 219 L N 4.393 125.672 121.223 0.093 0.000 2.264 219 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 219 L C -0.726 176.203 176.870 0.098 0.000 1.044 219 L CA -0.226 54.685 54.840 0.119 0.000 0.807 219 L CB 1.419 43.552 42.059 0.123 0.000 1.192 219 L HN 0.432 nan 8.230 nan 0.000 0.425 220 V N 4.917 124.930 119.914 0.164 0.000 2.299 220 V HA 0.155 4.275 4.120 -0.000 0.000 0.255 220 V C -0.013 176.177 176.094 0.161 0.000 1.100 220 V CA -0.567 61.829 62.300 0.161 0.000 0.938 220 V CB 0.698 32.669 31.823 0.246 0.000 1.139 220 V HN 0.604 nan 8.190 nan 0.000 0.490 221 D N 3.498 123.944 120.400 0.076 0.000 2.443 221 D HA 0.164 4.804 4.640 -0.000 0.000 0.221 221 D C 1.490 177.755 176.300 -0.059 0.000 1.097 221 D CA -0.084 53.929 54.000 0.022 0.000 0.865 221 D CB 1.848 42.683 40.800 0.057 0.000 1.034 221 D HN 0.589 nan 8.370 nan 0.000 0.511 222 T N -0.057 114.357 114.554 -0.234 0.000 3.007 222 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 222 T C 1.613 176.276 174.700 -0.063 0.000 1.107 222 T CA 0.602 62.501 62.100 -0.336 0.000 1.118 222 T CB 0.077 68.296 68.868 -1.081 0.000 0.889 222 T HN 0.308 nan 8.240 nan 0.000 0.506 223 G N 0.473 109.229 108.800 -0.074 0.000 3.141 223 G HA2 0.552 4.512 3.960 -0.000 0.000 0.218 223 G HA3 0.552 4.512 3.960 -0.000 0.000 0.218 223 G C 0.332 175.206 174.900 -0.045 0.000 1.170 223 G CA 0.003 45.068 45.100 -0.058 0.000 0.769 223 G HN 0.810 nan 8.290 nan 0.000 0.546 224 A N -0.192 122.623 122.820 -0.008 0.000 2.317 224 A HA 0.693 5.013 4.320 -0.000 0.000 0.327 224 A C 1.226 178.777 177.584 -0.055 0.000 1.178 224 A CA -0.157 51.873 52.037 -0.012 0.000 0.817 224 A CB 1.374 20.394 19.000 0.034 0.000 1.189 224 A HN 0.073 nan 8.150 nan 0.000 0.489 225 S N 0.555 116.137 115.700 -0.196 0.000 2.345 225 S HA 0.008 4.478 4.470 -0.000 0.000 0.220 225 S C 0.365 174.670 174.600 -0.491 0.000 1.031 225 S CA 1.470 59.392 58.200 -0.464 0.000 0.996 225 S CB -0.434 62.181 63.200 -0.976 0.000 0.882 225 S HN 0.711 nan 8.310 nan 0.000 0.445 226 Y N -0.225 120.084 120.300 0.016 0.000 2.654 226 Y HA 0.605 5.155 4.550 0.000 0.000 0.328 226 Y C 0.213 176.168 175.900 0.092 0.000 1.174 226 Y CA -1.397 56.741 58.100 0.064 0.000 1.293 226 Y CB 0.356 38.800 38.460 -0.027 0.000 1.464 226 Y HN -0.065 nan 8.280 nan 0.000 0.559 227 I N 1.679 122.451 120.570 0.337 0.000 2.353 227 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 227 I C -0.229 176.057 176.117 0.281 0.000 0.992 227 I CA -0.252 61.193 61.300 0.242 0.000 1.268 227 I CB 1.056 39.203 38.000 0.245 0.000 1.387 227 I HN 0.671 nan 8.210 nan 0.000 0.478 228 S N 4.462 120.295 115.700 0.222 0.000 2.600 228 S HA 0.936 5.406 4.470 -0.000 0.000 0.300 228 S C -0.443 174.138 174.600 -0.032 0.000 1.087 228 S CA -0.648 57.630 58.200 0.132 0.000 0.965 228 S CB 2.330 65.597 63.200 0.110 0.000 1.089 228 S HN 0.790 nan 8.310 nan 0.000 0.496 229 G N 0.507 109.109 108.800 -0.331 0.000 2.694 229 G HA2 0.600 4.560 3.960 -0.000 0.000 0.290 229 G HA3 0.600 4.560 3.960 -0.000 0.000 0.290 229 G C -0.414 174.165 174.900 -0.535 0.000 1.386 229 G CA -0.422 44.122 45.100 -0.927 0.000 0.872 229 G HN 1.387 nan 8.290 nan 0.000 0.475 230 S N -0.724 114.647 115.700 -0.547 0.000 2.569 230 S HA 0.134 4.604 4.470 -0.000 0.000 0.274 230 S C 1.495 175.974 174.600 -0.202 0.000 1.353 230 S CA 0.849 58.889 58.200 -0.267 0.000 1.023 230 S CB 0.867 63.945 63.200 -0.203 0.000 0.876 230 S HN 0.592 nan 8.310 nan 0.000 0.540 231 T N 2.749 117.243 114.554 -0.099 0.000 2.737 231 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 231 T C 2.076 176.742 174.700 -0.057 0.000 1.040 231 T CA 1.937 64.008 62.100 -0.049 0.000 1.142 231 T CB -0.676 68.188 68.868 -0.008 0.000 0.861 231 T HN 0.674 nan 8.240 nan 0.000 0.456 232 S N 1.486 117.147 115.700 -0.064 0.000 2.363 232 S HA -0.128 4.342 4.470 -0.000 0.000 0.218 232 S C 2.533 177.093 174.600 -0.066 0.000 1.035 232 S CA 1.440 59.613 58.200 -0.045 0.000 1.043 232 S CB -0.657 62.524 63.200 -0.031 0.000 0.986 232 S HN 0.505 nan 8.310 nan 0.000 0.423 233 S N 1.664 117.297 115.700 -0.112 0.000 2.381 233 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 233 S C 1.819 176.343 174.600 -0.127 0.000 1.052 233 S CA 1.385 59.520 58.200 -0.108 0.000 1.068 233 S CB -0.604 62.428 63.200 -0.280 0.000 0.918 233 S HN 0.298 nan 8.310 nan 0.000 0.448 234 I N 1.844 122.280 120.570 -0.222 0.000 2.252 234 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 234 I C 2.436 178.438 176.117 -0.192 0.000 1.102 234 I CA 1.114 62.280 61.300 -0.224 0.000 1.385 234 I CB -1.579 36.267 38.000 -0.257 0.000 1.064 234 I HN 0.286 nan 8.210 nan 0.000 0.414 235 E N 0.830 120.976 120.200 -0.090 0.000 2.130 235 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 235 E C 2.139 178.728 176.600 -0.017 0.000 0.998 235 E CA 1.148 57.542 56.400 -0.010 0.000 0.806 235 E CB -0.200 29.521 29.700 0.034 0.000 0.738 235 E HN 0.506 nan 8.360 nan 0.000 0.459 236 K N 0.695 121.082 120.400 -0.021 0.000 2.167 236 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 236 K C 2.299 178.895 176.600 -0.006 0.000 1.052 236 K CA 0.202 56.489 56.287 -0.000 0.000 0.956 236 K CB 0.068 32.578 32.500 0.017 0.000 0.735 236 K HN 0.062 nan 8.250 nan 0.000 0.451 237 L N 0.404 121.613 121.223 -0.023 0.000 2.044 237 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 237 L C 2.098 178.928 176.870 -0.067 0.000 1.075 237 L CA 0.921 55.746 54.840 -0.024 0.000 0.747 237 L CB -0.104 41.961 42.059 0.009 0.000 0.903 237 L HN 0.220 nan 8.230 nan 0.000 0.435 238 M N 0.163 119.677 119.600 -0.143 0.000 2.213 238 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 238 M C 2.102 178.397 176.300 -0.008 0.000 1.062 238 M CA 1.808 57.019 55.300 -0.148 0.000 1.105 238 M CB -0.996 31.356 32.600 -0.413 0.000 1.385 238 M HN 0.498 nan 8.290 nan 0.000 0.417 239 E N 0.402 120.606 120.200 0.007 0.000 2.106 239 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 239 E C 1.893 178.511 176.600 0.030 0.000 0.984 239 E CA 1.293 57.714 56.400 0.035 0.000 0.806 239 E CB -0.403 29.317 29.700 0.032 0.000 0.750 239 E HN 0.373 nan 8.360 nan 0.000 0.458 240 A N 1.113 123.943 122.820 0.016 0.000 2.121 240 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 240 A C 2.058 179.660 177.584 0.031 0.000 1.154 240 A CA 0.725 52.773 52.037 0.019 0.000 0.679 240 A CB -0.352 18.652 19.000 0.008 0.000 0.795 240 A HN 0.309 nan 8.150 nan 0.000 0.458 241 L N -1.895 119.351 121.223 0.038 0.000 2.616 241 L HA 0.256 4.596 4.340 -0.000 0.000 0.229 241 L C 1.548 178.466 176.870 0.080 0.000 1.110 241 L CA 0.469 55.350 54.840 0.069 0.000 0.884 241 L CB 0.083 42.192 42.059 0.083 0.000 1.115 241 L HN 0.506 nan 8.230 nan 0.000 0.481 242 G N 0.980 109.821 108.800 0.067 0.000 2.160 242 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 242 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 242 G C 0.321 175.275 174.900 0.089 0.000 1.008 242 G CA 0.195 45.336 45.100 0.070 0.000 0.724 242 G HN 0.475 nan 8.290 nan 0.000 0.514 243 A N -0.524 122.365 122.820 0.115 0.000 2.316 243 A HA 0.751 5.071 4.320 -0.000 0.000 0.284 243 A C 0.459 178.159 177.584 0.194 0.000 1.115 243 A CA 0.023 52.159 52.037 0.165 0.000 0.812 243 A CB 0.637 19.763 19.000 0.210 0.000 1.064 243 A HN 0.412 nan 8.150 nan 0.000 0.489 244 K N 0.913 121.398 120.400 0.142 0.000 2.138 244 K HA 0.345 4.665 4.320 -0.000 0.000 0.263 244 K C -0.311 176.238 176.600 -0.084 0.000 0.965 244 K CA -0.441 55.875 56.287 0.048 0.000 0.868 244 K CB 1.610 34.109 32.500 -0.001 0.000 1.083 244 K HN 0.640 nan 8.250 nan 0.000 0.443 245 K N 3.485 123.722 120.400 -0.271 0.000 2.262 245 K HA 0.162 4.482 4.320 -0.000 0.000 0.282 245 K C -0.258 176.059 176.600 -0.471 0.000 1.066 245 K CA -0.231 55.589 56.287 -0.779 0.000 0.901 245 K CB 0.618 32.685 32.500 -0.720 0.000 1.089 245 K HN 0.464 nan 8.250 nan 0.000 0.476 246 R N 2.751 122.972 120.500 -0.465 0.000 2.523 246 R HA 0.239 4.579 4.340 -0.000 0.000 0.223 246 R C 1.414 177.524 176.300 -0.317 0.000 1.280 246 R CA -0.547 55.372 56.100 -0.301 0.000 1.047 246 R CB 0.084 30.246 30.300 -0.230 0.000 1.650 246 R HN 0.582 nan 8.270 nan 0.000 0.545 247 L N -0.171 120.862 121.223 -0.317 0.000 2.007 247 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 247 L C 1.539 178.242 176.870 -0.279 0.000 1.073 247 L CA 1.656 56.251 54.840 -0.409 0.000 0.744 247 L CB 0.014 41.652 42.059 -0.702 0.000 0.898 247 L HN 0.518 nan 8.230 nan 0.000 0.435 248 F N -1.006 118.868 119.950 -0.127 0.000 2.720 248 F HA 0.081 4.608 4.527 0.000 0.000 0.301 248 F C 0.383 176.034 175.800 -0.247 0.000 1.103 248 F CA -0.862 57.077 58.000 -0.101 0.000 1.291 248 F CB 0.494 39.482 39.000 -0.021 0.000 1.086 248 F HN 0.288 nan 8.300 nan 0.000 0.592 249 D N -2.171 118.125 120.400 -0.174 0.000 2.812 249 D HA 0.210 4.850 4.640 -0.000 0.000 0.318 249 D C -1.581 174.540 176.300 -0.299 0.000 1.234 249 D CA -0.713 53.038 54.000 -0.414 0.000 0.989 249 D CB 0.728 41.338 40.800 -0.317 0.000 1.442 249 D HN -0.194 nan 8.370 nan 0.000 0.537 250 Y N -0.369 119.788 120.300 -0.238 0.000 2.341 250 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 250 Y C 0.212 176.094 175.900 -0.029 0.000 0.965 250 Y CA -0.845 57.195 58.100 -0.100 0.000 1.108 250 Y CB 2.052 40.473 38.460 -0.064 0.000 1.180 250 Y HN 0.460 nan 8.280 nan 0.000 0.458 251 V N 1.534 121.503 119.914 0.091 0.000 3.093 251 V HA 0.898 5.018 4.120 -0.000 0.000 0.320 251 V C -0.877 175.284 176.094 0.112 0.000 1.093 251 V CA -0.940 61.412 62.300 0.087 0.000 1.016 251 V CB 1.815 33.655 31.823 0.028 0.000 1.096 251 V HN 0.491 nan 8.190 nan 0.000 0.452 252 V N 0.733 120.708 119.914 0.102 0.000 3.087 252 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 252 V C -0.323 175.815 176.094 0.073 0.000 1.187 252 V CA -1.033 61.326 62.300 0.098 0.000 0.999 252 V CB 2.534 34.431 31.823 0.124 0.000 1.049 252 V HN 1.040 nan 8.190 nan 0.000 0.431 253 K N 2.409 122.846 120.400 0.062 0.000 2.447 253 K HA 0.104 4.424 4.320 -0.000 0.000 0.281 253 K C 1.015 177.651 176.600 0.059 0.000 1.031 253 K CA -0.024 56.294 56.287 0.052 0.000 1.019 253 K CB 0.317 32.845 32.500 0.047 0.000 0.918 253 K HN 0.800 nan 8.250 nan 0.000 0.476 254 c N 2.586 121.217 118.600 0.051 0.000 2.396 254 c HA -0.177 4.393 4.570 -0.000 0.000 0.277 254 c C 2.296 176.440 174.090 0.089 0.000 1.231 254 c CA 1.299 57.657 56.329 0.049 0.000 1.775 254 c CB -1.114 41.404 42.510 0.014 0.000 2.036 254 c HN 0.958 nan 8.230 nan 0.000 0.484 255 N N 1.276 120.036 118.700 0.101 0.000 2.381 255 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 255 N C 1.055 176.626 175.510 0.102 0.000 1.025 255 N CA 1.212 54.339 53.050 0.129 0.000 0.888 255 N CB -0.612 37.931 38.487 0.094 0.000 0.965 255 N HN 0.660 nan 8.380 nan 0.000 0.438 256 E N -0.245 120.003 120.200 0.081 0.000 2.479 256 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 256 E C 1.726 178.367 176.600 0.069 0.000 1.049 256 E CA 0.116 56.557 56.400 0.069 0.000 0.870 256 E CB 0.140 29.878 29.700 0.064 0.000 0.944 256 E HN 0.519 nan 8.360 nan 0.000 0.492 257 G N 2.568 111.412 108.800 0.073 0.000 2.404 257 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 257 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 257 G C -0.775 174.133 174.900 0.014 0.000 1.174 257 G CA 0.316 45.442 45.100 0.043 0.000 0.780 257 G HN 0.195 nan 8.290 nan 0.000 0.537 258 P HA -0.062 nan 4.420 nan 0.000 0.220 258 P C 2.178 179.486 177.300 0.013 0.000 1.148 258 P CA 2.011 65.135 63.100 0.040 0.000 0.803 258 P CB -0.122 31.633 31.700 0.091 0.000 0.782 259 T N -3.589 110.981 114.554 0.027 0.000 3.043 259 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 259 T C 0.881 175.605 174.700 0.040 0.000 1.094 259 T CA 0.016 62.132 62.100 0.028 0.000 1.127 259 T CB -1.021 67.866 68.868 0.032 0.000 0.905 259 T HN -0.098 nan 8.240 nan 0.000 0.490 260 L N 3.096 124.349 121.223 0.049 0.000 2.581 260 L HA 0.150 4.490 4.340 -0.000 0.000 0.299 260 L C -1.539 175.404 176.870 0.121 0.000 1.261 260 L CA -1.224 53.679 54.840 0.104 0.000 0.866 260 L CB -0.194 41.957 42.059 0.153 0.000 1.113 260 L HN 0.250 nan 8.230 nan 0.000 0.514 261 P HA 0.111 nan 4.420 nan 0.000 0.274 261 P C -1.083 176.338 177.300 0.201 0.000 1.256 261 P CA -0.596 62.582 63.100 0.129 0.000 0.795 261 P CB 0.645 32.396 31.700 0.085 0.000 1.038 262 D N 0.019 120.498 120.400 0.132 0.000 2.344 262 D HA 0.358 4.998 4.640 -0.000 0.000 0.244 262 D C 0.158 176.500 176.300 0.070 0.000 1.134 262 D CA 0.334 54.422 54.000 0.145 0.000 0.930 262 D CB 0.302 41.148 40.800 0.078 0.000 1.175 262 D HN 0.242 nan 8.370 nan 0.000 0.437 263 I N 0.827 121.422 120.570 0.042 0.000 2.447 263 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 263 I C -0.449 175.545 176.117 -0.204 0.000 1.023 263 I CA -0.488 60.710 61.300 -0.170 0.000 1.083 263 I CB 1.614 39.443 38.000 -0.285 0.000 1.245 263 I HN 0.055 nan 8.210 nan 0.000 0.434 264 S N 5.417 120.916 115.700 -0.335 0.000 2.503 264 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 264 S C -0.859 173.450 174.600 -0.484 0.000 1.087 264 S CA -0.494 57.568 58.200 -0.231 0.000 1.042 264 S CB 1.349 64.485 63.200 -0.107 0.000 1.043 264 S HN 0.279 nan 8.310 nan 0.000 0.489 265 F N 1.943 121.908 119.950 0.025 0.000 2.427 265 F HA 0.279 4.806 4.527 -0.000 0.000 0.348 265 F C 0.408 176.234 175.800 0.043 0.000 1.125 265 F CA -0.737 57.224 58.000 -0.064 0.000 0.989 265 F CB 0.961 39.869 39.000 -0.153 0.000 1.165 265 F HN 0.566 nan 8.300 nan 0.000 0.442 266 H N 5.698 124.797 119.070 0.049 0.000 3.004 266 H HA 0.438 4.994 4.556 -0.000 0.000 0.267 266 H C -1.044 174.329 175.328 0.074 0.000 1.165 266 H CA -0.090 55.992 56.048 0.057 0.000 1.450 266 H CB 0.087 29.844 29.762 -0.008 0.000 1.488 266 H HN 0.579 nan 8.280 nan 0.000 0.478 267 L N 3.056 124.520 121.223 0.401 0.000 2.341 267 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 267 L C 1.290 178.371 176.870 0.350 0.000 1.005 267 L CA -0.751 54.262 54.840 0.288 0.000 0.818 267 L CB 2.012 44.142 42.059 0.119 0.000 1.259 267 L HN 0.793 nan 8.230 nan 0.000 0.418 268 G N 1.986 110.936 108.800 0.249 0.000 2.380 268 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.298 268 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.298 268 G C 0.790 175.837 174.900 0.246 0.000 0.989 268 G CA 0.784 46.016 45.100 0.221 0.000 0.836 268 G HN 1.476 nan 8.290 nan 0.000 0.511 269 G N -1.689 107.315 108.800 0.341 0.000 2.689 269 G HA2 0.249 4.209 3.960 -0.000 0.000 0.273 269 G HA3 0.249 4.209 3.960 -0.000 0.000 0.273 269 G C -0.234 174.703 174.900 0.062 0.000 1.062 269 G CA 0.653 45.926 45.100 0.287 0.000 1.279 269 G HN 1.649 nan 8.290 nan 0.000 0.547 270 K N -0.038 120.282 120.400 -0.133 0.000 2.661 270 K HA 0.212 4.532 4.320 -0.000 0.000 0.288 270 K C -0.667 175.680 176.600 -0.423 0.000 1.133 270 K CA -0.545 55.553 56.287 -0.315 0.000 1.061 270 K CB 0.623 32.907 32.500 -0.361 0.000 1.400 270 K HN 0.217 nan 8.250 nan 0.000 0.427 271 E N 3.210 123.135 120.200 -0.458 0.000 2.180 271 E HA 0.119 4.469 4.350 -0.000 0.000 0.283 271 E C -0.657 175.727 176.600 -0.361 0.000 1.061 271 E CA -0.154 56.050 56.400 -0.327 0.000 0.861 271 E CB 0.384 29.934 29.700 -0.251 0.000 1.056 271 E HN 0.355 nan 8.360 nan 0.000 0.407 272 Y N 1.504 121.740 120.300 -0.107 0.000 2.535 272 Y HA 0.121 4.671 4.550 -0.000 0.000 0.349 272 Y C 0.629 176.647 175.900 0.198 0.000 0.992 272 Y CA -0.298 57.714 58.100 -0.148 0.000 1.248 272 Y CB 0.765 38.950 38.460 -0.460 0.000 1.124 272 Y HN 0.102 nan 8.280 nan 0.000 0.520 273 T N 5.311 120.047 114.554 0.304 0.000 2.799 273 T HA 0.526 4.876 4.350 -0.000 0.000 0.286 273 T C -0.153 174.724 174.700 0.294 0.000 0.973 273 T CA -0.649 61.600 62.100 0.248 0.000 1.035 273 T CB 0.558 69.491 68.868 0.108 0.000 0.932 273 T HN 0.346 nan 8.240 nan 0.000 0.469 274 L N 2.805 124.203 121.223 0.292 0.000 2.322 274 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 274 L C 0.611 177.640 176.870 0.265 0.000 1.014 274 L CA -0.849 54.162 54.840 0.285 0.000 0.815 274 L CB 1.798 44.114 42.059 0.428 0.000 1.247 274 L HN 0.589 nan 8.230 nan 0.000 0.421 275 T N 0.004 114.656 114.554 0.162 0.000 2.902 275 T HA 0.087 4.437 4.350 -0.000 0.000 0.280 275 T C 1.323 176.014 174.700 -0.015 0.000 0.992 275 T CA -0.138 62.020 62.100 0.097 0.000 1.015 275 T CB 1.657 70.533 68.868 0.013 0.000 1.044 275 T HN 0.845 nan 8.240 nan 0.000 0.520 276 S N 1.525 117.122 115.700 -0.173 0.000 2.380 276 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 276 S C 2.330 176.597 174.600 -0.555 0.000 1.043 276 S CA 1.217 59.013 58.200 -0.675 0.000 1.038 276 S CB -0.861 62.151 63.200 -0.313 0.000 0.872 276 S HN 0.789 nan 8.310 nan 0.000 0.456 277 A N 2.126 124.797 122.820 -0.247 0.000 1.972 277 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 277 A C 1.926 179.409 177.584 -0.169 0.000 1.169 277 A CA 1.688 53.622 52.037 -0.170 0.000 0.635 277 A CB -0.760 18.186 19.000 -0.090 0.000 0.810 277 A HN 0.509 nan 8.150 nan 0.000 0.446 278 D N -1.573 118.754 120.400 -0.121 0.000 2.183 278 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 278 D C 1.294 177.618 176.300 0.039 0.000 0.969 278 D CA 1.660 55.642 54.000 -0.030 0.000 0.842 278 D CB -0.183 40.655 40.800 0.063 0.000 0.957 278 D HN 0.844 nan 8.370 nan 0.000 0.484 279 Y N -1.444 118.867 120.300 0.018 0.000 2.500 279 Y HA 0.471 5.021 4.550 -0.000 0.000 0.246 279 Y C -0.003 175.925 175.900 0.047 0.000 1.146 279 Y CA -0.696 57.441 58.100 0.061 0.000 1.230 279 Y CB 0.100 38.655 38.460 0.158 0.000 1.214 279 Y HN -0.253 nan 8.280 nan 0.000 0.526 280 V N 1.520 121.312 119.914 -0.203 0.000 2.555 280 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 280 V C -1.187 174.836 176.094 -0.119 0.000 1.038 280 V CA -1.059 61.200 62.300 -0.067 0.000 0.887 280 V CB 1.257 32.991 31.823 -0.149 0.000 0.991 280 V HN 0.161 nan 8.190 nan 0.000 0.434 281 F N 4.628 124.609 119.950 0.052 0.000 2.626 281 F HA 0.370 4.897 4.527 0.000 0.000 0.353 281 F C 0.878 176.663 175.800 -0.025 0.000 1.230 281 F CA -0.164 57.852 58.000 0.027 0.000 1.298 281 F CB 0.422 39.457 39.000 0.058 0.000 1.670 281 F HN 0.535 nan 8.300 nan 0.000 0.633 282 Q N 2.279 122.089 119.800 0.016 0.000 2.388 282 Q HA 0.008 4.348 4.340 -0.000 0.000 0.246 282 Q C 0.526 176.457 176.000 -0.115 0.000 1.246 282 Q CA 0.572 56.333 55.803 -0.071 0.000 0.895 282 Q CB -0.069 28.605 28.738 -0.106 0.000 1.510 282 Q HN 0.577 nan 8.270 nan 0.000 0.503 283 E N 0.849 120.999 120.200 -0.083 0.000 2.465 283 E HA 0.191 4.541 4.350 -0.000 0.000 0.195 283 E C -0.339 176.158 176.600 -0.172 0.000 1.028 283 E CA -0.123 56.224 56.400 -0.089 0.000 0.899 283 E CB 0.670 30.366 29.700 -0.008 0.000 1.032 283 E HN 0.430 nan 8.360 nan 0.000 0.468 284 S N -1.113 114.398 115.700 -0.315 0.000 2.656 284 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 284 S C -1.650 172.663 174.600 -0.478 0.000 1.110 284 S CA -0.584 57.416 58.200 -0.333 0.000 0.821 284 S CB 0.229 63.360 63.200 -0.115 0.000 1.099 284 S HN 0.125 nan 8.310 nan 0.000 0.471 285 Y N 0.746 121.057 120.300 0.018 0.000 2.563 285 Y HA 0.467 5.017 4.550 -0.000 0.000 0.250 285 Y C 1.237 177.147 175.900 0.015 0.000 1.126 285 Y CA 0.042 58.151 58.100 0.015 0.000 1.231 285 Y CB 0.506 38.972 38.460 0.010 0.000 1.288 285 Y HN 0.540 nan 8.280 nan 0.000 0.537 286 S N 0.714 116.483 115.700 0.115 0.000 2.568 286 S HA 0.047 4.517 4.470 -0.000 0.000 0.282 286 S C 1.417 176.055 174.600 0.064 0.000 1.338 286 S CA 0.483 58.730 58.200 0.078 0.000 1.045 286 S CB 0.560 63.788 63.200 0.047 0.000 0.873 286 S HN 0.434 nan 8.310 nan 0.000 0.516 287 S N 2.978 118.711 115.700 0.054 0.000 2.575 287 S HA 0.247 4.717 4.470 -0.000 0.000 0.215 287 S C 0.696 175.315 174.600 0.032 0.000 0.966 287 S CA -0.206 58.021 58.200 0.044 0.000 0.911 287 S CB -0.113 63.111 63.200 0.040 0.000 0.780 287 S HN 0.745 nan 8.310 nan 0.000 0.514 288 K N 0.768 121.185 120.400 0.029 0.000 2.399 288 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 288 K C -0.314 176.296 176.600 0.016 0.000 1.023 288 K CA 0.024 56.323 56.287 0.020 0.000 1.127 288 K CB 0.453 32.963 32.500 0.018 0.000 0.856 288 K HN 0.254 nan 8.250 nan 0.000 0.514 289 K N 1.128 121.539 120.400 0.018 0.000 2.426 289 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 289 K C -0.885 175.724 176.600 0.016 0.000 0.941 289 K CA -0.679 55.615 56.287 0.012 0.000 0.808 289 K CB 2.328 34.832 32.500 0.007 0.000 1.265 289 K HN -0.099 nan 8.250 nan 0.000 0.432 290 L N 1.353 122.583 121.223 0.011 0.000 2.357 290 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 290 L C -0.531 176.355 176.870 0.027 0.000 1.080 290 L CA -0.898 53.953 54.840 0.018 0.000 0.803 290 L CB 1.413 43.475 42.059 0.007 0.000 1.174 290 L HN 0.589 nan 8.230 nan 0.000 0.443 291 c N 1.198 119.827 118.600 0.050 0.000 2.322 291 c HA 0.350 4.920 4.570 -0.000 0.000 0.324 291 c C 0.498 174.661 174.090 0.121 0.000 1.249 291 c CA -0.625 55.750 56.329 0.077 0.000 1.453 291 c CB 1.286 43.840 42.510 0.073 0.000 2.145 291 c HN 0.752 nan 8.230 nan 0.000 0.466 292 T N 5.388 120.020 114.554 0.129 0.000 2.916 292 T HA 0.243 4.593 4.350 -0.000 0.000 0.303 292 T C 0.139 175.048 174.700 0.349 0.000 1.025 292 T CA 0.187 62.381 62.100 0.157 0.000 1.142 292 T CB 0.232 69.113 68.868 0.022 0.000 0.947 292 T HN 0.410 nan 8.240 nan 0.000 0.544 293 L N 1.999 123.416 121.223 0.323 0.000 2.357 293 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 293 L C 1.154 178.344 176.870 0.533 0.000 1.080 293 L CA -0.949 54.150 54.840 0.431 0.000 0.803 293 L CB 0.878 43.149 42.059 0.354 0.000 1.174 293 L HN 0.740 nan 8.230 nan 0.000 0.443 294 A N 4.412 127.609 122.820 0.629 0.000 2.503 294 A HA 0.431 4.751 4.320 -0.000 0.000 0.263 294 A C 0.248 178.199 177.584 0.612 0.000 1.360 294 A CA 0.092 52.594 52.037 0.774 0.000 0.969 294 A CB -0.724 18.629 19.000 0.588 0.000 1.000 294 A HN 0.545 nan 8.150 nan 0.000 0.530 295 I N -0.382 120.466 120.570 0.463 0.000 2.533 295 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 295 I C -0.315 176.029 176.117 0.378 0.000 1.056 295 I CA -0.491 61.031 61.300 0.371 0.000 1.057 295 I CB 1.812 39.946 38.000 0.224 0.000 1.240 295 I HN 0.328 nan 8.210 nan 0.000 0.423 296 H N 3.014 122.112 119.070 0.048 0.000 2.869 296 H HA 0.741 5.297 4.556 0.000 0.000 0.342 296 H C -0.693 174.644 175.328 0.015 0.000 1.250 296 H CA -1.230 54.829 56.048 0.018 0.000 1.217 296 H CB 2.392 32.138 29.762 -0.027 0.000 1.917 296 H HN 0.622 nan 8.280 nan 0.000 0.586 297 A N 1.523 124.447 122.820 0.174 0.000 2.288 297 A HA 0.529 4.849 4.320 -0.000 0.000 0.320 297 A C -0.841 176.796 177.584 0.089 0.000 1.217 297 A CA -0.399 51.679 52.037 0.067 0.000 0.840 297 A CB 0.508 19.564 19.000 0.094 0.000 1.179 297 A HN 0.469 nan 8.150 nan 0.000 0.504 298 M N 2.994 122.612 119.600 0.029 0.000 2.150 298 M HA 0.301 4.781 4.480 -0.000 0.000 0.255 298 M C -1.980 174.321 176.300 0.002 0.000 0.963 298 M CA -0.702 54.626 55.300 0.045 0.000 1.033 298 M CB 1.495 34.142 32.600 0.079 0.000 2.007 298 M HN 0.563 nan 8.290 nan 0.000 0.462 299 D N 5.396 125.799 120.400 0.006 0.000 2.359 299 D HA 0.276 4.916 4.640 -0.000 0.000 0.250 299 D C -0.210 176.096 176.300 0.009 0.000 1.264 299 D CA 0.500 54.495 54.000 -0.008 0.000 0.911 299 D CB 0.294 41.092 40.800 -0.003 0.000 1.056 299 D HN 0.582 nan 8.370 nan 0.000 0.499 300 I N 5.366 125.940 120.570 0.007 0.000 2.312 300 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 300 I C -1.689 174.438 176.117 0.018 0.000 1.031 300 I CA -1.735 59.579 61.300 0.023 0.000 1.293 300 I CB 1.086 39.108 38.000 0.035 0.000 1.403 300 I HN 0.067 nan 8.210 nan 0.000 0.484 301 P HA 0.261 nan 4.420 nan 0.000 0.273 301 P C -2.665 174.643 177.300 0.013 0.000 1.250 301 P CA -1.478 61.630 63.100 0.013 0.000 0.793 301 P CB -0.191 31.516 31.700 0.011 0.000 1.011 302 P HA 0.109 nan 4.420 nan 0.000 0.270 302 P C -1.313 175.989 177.300 0.004 0.000 1.223 302 P CA -0.741 62.363 63.100 0.007 0.000 0.785 302 P CB -0.672 31.030 31.700 0.003 0.000 0.923 303 P HA -0.038 nan 4.420 nan 0.000 0.240 303 P C 0.778 178.081 177.300 0.004 0.000 1.190 303 P CA 1.018 64.118 63.100 -0.001 0.000 0.781 303 P CB -0.027 31.667 31.700 -0.010 0.000 0.931 304 T N -0.497 114.064 114.554 0.012 0.000 2.701 304 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 304 T C 1.334 176.053 174.700 0.032 0.000 1.040 304 T CA 1.504 63.618 62.100 0.024 0.000 1.147 304 T CB -0.713 68.177 68.868 0.038 0.000 0.865 304 T HN 0.221 nan 8.240 nan 0.000 0.426 305 G N 1.513 110.330 108.800 0.029 0.000 2.531 305 G HA2 0.536 4.496 3.960 -0.000 0.000 0.313 305 G HA3 0.536 4.496 3.960 -0.000 0.000 0.313 305 G C -2.839 172.074 174.900 0.022 0.000 1.238 305 G CA -1.476 43.641 45.100 0.029 0.000 0.994 305 G HN 0.098 nan 8.290 nan 0.000 0.493 306 P HA 0.332 nan 4.420 nan 0.000 0.271 306 P C -0.265 177.061 177.300 0.043 0.000 1.216 306 P CA 0.261 63.370 63.100 0.015 0.000 0.776 306 P CB 1.386 33.088 31.700 0.003 0.000 0.881 307 T N 1.720 116.299 114.554 0.041 0.000 2.885 307 T HA 0.455 4.805 4.350 -0.000 0.000 0.322 307 T C -1.678 173.092 174.700 0.117 0.000 1.387 307 T CA -0.610 61.560 62.100 0.117 0.000 1.041 307 T CB 0.259 69.194 68.868 0.111 0.000 1.287 307 T HN 0.086 nan 8.240 nan 0.000 0.491 308 W N 1.942 123.253 121.300 0.019 0.000 2.215 308 W HA 0.697 5.357 4.660 0.000 0.000 0.342 308 W C 0.287 176.798 176.519 -0.014 0.000 1.237 308 W CA -0.300 57.053 57.345 0.013 0.000 1.283 308 W CB 0.850 30.317 29.460 0.011 0.000 1.131 308 W HN 0.841 nan 8.180 nan 0.000 0.606 309 A N 2.765 125.716 122.820 0.218 0.000 2.335 309 A HA 0.666 4.986 4.320 -0.000 0.000 0.304 309 A C -1.363 176.246 177.584 0.041 0.000 1.118 309 A CA -0.767 51.336 52.037 0.111 0.000 0.757 309 A CB 0.420 19.482 19.000 0.102 0.000 1.188 309 A HN 0.626 nan 8.150 nan 0.000 0.460 310 L N 4.167 125.343 121.223 -0.079 0.000 2.288 310 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 310 L C 1.081 177.934 176.870 -0.029 0.000 1.072 310 L CA -0.301 54.403 54.840 -0.227 0.000 0.862 310 L CB 0.654 42.328 42.059 -0.642 0.000 1.245 310 L HN 0.893 nan 8.230 nan 0.000 0.432 311 G N 1.088 109.918 108.800 0.050 0.000 2.773 311 G HA2 0.401 4.361 3.960 -0.000 0.000 0.186 311 G HA3 0.401 4.361 3.960 -0.000 0.000 0.186 311 G C 1.064 176.041 174.900 0.128 0.000 1.411 311 G CA 0.317 45.464 45.100 0.079 0.000 1.054 311 G HN 0.555 nan 8.290 nan 0.000 0.579 312 A N -1.083 121.814 122.820 0.129 0.000 1.948 312 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 312 A C 2.422 180.096 177.584 0.150 0.000 1.177 312 A CA 2.807 54.950 52.037 0.177 0.000 0.636 312 A CB -1.273 17.793 19.000 0.109 0.000 0.815 312 A HN 0.525 nan 8.150 nan 0.000 0.449 313 T N -1.263 113.385 114.554 0.156 0.000 2.759 313 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 313 T C 1.563 176.372 174.700 0.182 0.000 1.042 313 T CA 1.644 63.852 62.100 0.179 0.000 1.140 313 T CB -0.332 68.699 68.868 0.270 0.000 0.864 313 T HN 0.497 nan 8.240 nan 0.000 0.455 314 F N 0.793 120.760 119.950 0.029 0.000 2.270 314 F HA 0.272 4.799 4.527 -0.000 0.000 0.295 314 F C 1.850 177.667 175.800 0.029 0.000 1.087 314 F CA 0.379 58.379 58.000 -0.000 0.000 1.365 314 F CB -0.138 38.761 39.000 -0.170 0.000 1.056 314 F HN 0.042 nan 8.300 nan 0.000 0.506 315 I N -0.207 120.433 120.570 0.118 0.000 2.546 315 I HA -0.198 3.972 4.170 -0.000 0.000 0.255 315 I C 2.270 178.340 176.117 -0.079 0.000 1.163 315 I CA 0.766 62.064 61.300 -0.003 0.000 1.457 315 I CB -0.387 37.544 38.000 -0.116 0.000 1.092 315 I HN 0.030 nan 8.210 nan 0.000 0.434 316 R N 0.732 121.199 120.500 -0.055 0.000 2.152 316 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 316 R C 2.170 178.386 176.300 -0.141 0.000 1.117 316 R CA 1.199 57.251 56.100 -0.080 0.000 0.981 316 R CB -0.077 30.201 30.300 -0.037 0.000 0.870 316 R HN 0.273 nan 8.270 nan 0.000 0.451 317 K N -0.652 119.574 120.400 -0.290 0.000 2.308 317 K HA 0.072 4.392 4.320 -0.000 0.000 0.197 317 K C -0.525 175.592 176.600 -0.804 0.000 1.049 317 K CA 0.337 56.278 56.287 -0.577 0.000 0.991 317 K CB 0.541 32.547 32.500 -0.824 0.000 0.836 317 K HN -0.101 nan 8.250 nan 0.000 0.500 318 F N 0.885 120.707 119.950 -0.213 0.000 2.445 318 F HA 0.224 4.751 4.527 -0.000 0.000 0.348 318 F C -0.626 175.230 175.800 0.094 0.000 1.125 318 F CA -1.369 56.572 58.000 -0.098 0.000 0.983 318 F CB 0.846 39.629 39.000 -0.362 0.000 1.198 318 F HN -0.113 nan 8.300 nan 0.000 0.436 319 Y N 3.075 123.523 120.300 0.246 0.000 2.721 319 Y HA 0.171 4.721 4.550 0.000 0.000 0.329 319 Y C 0.226 176.302 175.900 0.293 0.000 1.211 319 Y CA 0.345 58.598 58.100 0.254 0.000 1.512 319 Y CB 0.289 38.889 38.460 0.233 0.000 1.249 319 Y HN 0.539 nan 8.280 nan 0.000 0.549 320 T N 7.260 121.830 114.554 0.027 0.000 2.823 320 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 320 T C -1.010 173.514 174.700 -0.294 0.000 0.998 320 T CA -0.870 61.185 62.100 -0.075 0.000 0.994 320 T CB 1.163 69.942 68.868 -0.149 0.000 0.960 320 T HN 0.658 nan 8.240 nan 0.000 0.448 321 E N 2.370 122.230 120.200 -0.566 0.000 2.199 321 E HA 0.440 4.790 4.350 -0.000 0.000 0.265 321 E C -1.446 174.576 176.600 -0.964 0.000 0.882 321 E CA -0.725 55.323 56.400 -0.587 0.000 0.759 321 E CB 0.841 30.114 29.700 -0.711 0.000 1.148 321 E HN 0.418 nan 8.360 nan 0.000 0.412 322 F N 2.922 122.402 119.950 -0.782 0.000 2.385 322 F HA 0.227 4.754 4.527 -0.000 0.000 0.360 322 F C 0.282 175.626 175.800 -0.760 0.000 1.122 322 F CA -0.841 56.474 58.000 -1.141 0.000 1.090 322 F CB 1.134 38.756 39.000 -2.297 0.000 1.150 322 F HN 0.314 nan 8.300 nan 0.000 0.472 323 D N 3.492 123.794 120.400 -0.164 0.000 2.443 323 D HA 0.199 4.839 4.640 -0.000 0.000 0.221 323 D C 1.202 177.656 176.300 0.257 0.000 1.097 323 D CA -0.161 53.849 54.000 0.017 0.000 0.865 323 D CB 0.706 41.493 40.800 -0.022 0.000 1.034 323 D HN 0.319 nan 8.370 nan 0.000 0.511 324 R N 2.683 123.358 120.500 0.291 0.000 2.092 324 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 324 R C 1.900 178.339 176.300 0.232 0.000 1.119 324 R CA 0.619 56.935 56.100 0.360 0.000 0.970 324 R CB -0.215 30.334 30.300 0.416 0.000 0.864 324 R HN 0.470 nan 8.270 nan 0.000 0.440 325 R N 0.588 121.182 120.500 0.157 0.000 2.115 325 R HA -0.015 4.324 4.340 -0.000 0.000 0.230 325 R C 0.768 177.101 176.300 0.055 0.000 1.111 325 R CA 1.533 57.688 56.100 0.092 0.000 0.976 325 R CB 0.024 30.358 30.300 0.056 0.000 0.870 325 R HN 0.312 nan 8.270 nan 0.000 0.445 326 N N 0.251 118.976 118.700 0.040 0.000 2.187 326 N HA 0.071 4.811 4.740 -0.000 0.000 0.212 326 N C -0.840 174.689 175.510 0.031 0.000 1.152 326 N CA -0.251 52.799 53.050 0.000 0.000 0.872 326 N CB 0.521 38.961 38.487 -0.079 0.000 1.025 326 N HN 0.126 nan 8.380 nan 0.000 0.514 327 N N 1.939 120.698 118.700 0.098 0.000 2.669 327 N HA -0.181 4.559 4.740 -0.000 0.000 0.266 327 N C -0.964 174.609 175.510 0.105 0.000 1.024 327 N CA 1.109 54.225 53.050 0.109 0.000 0.766 327 N CB -0.675 37.818 38.487 0.010 0.000 0.898 327 N HN 0.564 nan 8.380 nan 0.000 0.548 328 R N -1.049 119.549 120.500 0.164 0.000 2.707 328 R HA 0.755 5.095 4.340 -0.000 0.000 0.272 328 R C -0.805 175.554 176.300 0.097 0.000 1.011 328 R CA -0.800 55.371 56.100 0.118 0.000 0.893 328 R CB 1.217 31.553 30.300 0.061 0.000 1.233 328 R HN 0.063 nan 8.270 nan 0.000 0.464 329 I N 0.835 121.375 120.570 -0.049 0.000 2.530 329 I HA 0.659 4.829 4.170 -0.000 0.000 0.297 329 I C 0.046 175.821 176.117 -0.570 0.000 1.011 329 I CA -0.933 60.111 61.300 -0.426 0.000 1.107 329 I CB 2.407 40.072 38.000 -0.559 0.000 1.285 329 I HN 0.884 nan 8.210 nan 0.000 0.436 330 G N 4.802 113.081 108.800 -0.868 0.000 2.448 330 G HA2 0.759 4.719 3.960 -0.000 0.000 0.324 330 G HA3 0.759 4.719 3.960 -0.000 0.000 0.324 330 G C -1.445 173.004 174.900 -0.752 0.000 1.203 330 G CA -0.357 44.150 45.100 -0.988 0.000 0.954 330 G HN 0.398 nan 8.290 nan 0.000 0.480 331 F N 0.327 120.281 119.950 0.006 0.000 2.556 331 F HA 0.709 5.236 4.527 0.000 0.000 0.314 331 F C 0.366 176.321 175.800 0.257 0.000 1.106 331 F CA -0.744 57.349 58.000 0.154 0.000 0.911 331 F CB 2.914 41.895 39.000 -0.031 0.000 1.190 331 F HN 0.728 nan 8.300 nan 0.000 0.448 332 A N 2.977 126.036 122.820 0.398 0.000 2.539 332 A HA 0.605 4.925 4.320 -0.000 0.000 0.296 332 A C -1.568 176.196 177.584 0.300 0.000 1.073 332 A CA -0.763 51.332 52.037 0.096 0.000 0.700 332 A CB 1.673 20.249 19.000 -0.707 0.000 1.296 332 A HN 0.820 nan 8.150 nan 0.000 0.405 333 L N 2.031 123.394 121.223 0.233 0.000 2.534 333 L HA 0.326 4.666 4.340 -0.000 0.000 0.271 333 L C 0.913 177.862 176.870 0.132 0.000 1.178 333 L CA -0.124 54.811 54.840 0.159 0.000 0.907 333 L CB 0.622 42.725 42.059 0.073 0.000 1.164 333 L HN 0.931 nan 8.230 nan 0.000 0.482 334 A N 7.135 130.019 122.820 0.106 0.000 2.462 334 A HA 0.334 4.654 4.320 -0.000 0.000 0.243 334 A C 0.157 177.833 177.584 0.154 0.000 1.076 334 A CA -0.116 52.062 52.037 0.234 0.000 0.773 334 A CB 0.477 19.628 19.000 0.251 0.000 1.010 334 A HN 0.906 nan 8.150 nan 0.000 0.493 335 R N 0.000 120.606 120.500 0.176 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.147 56.100 0.078 0.000 0.921 335 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535