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 1l9x_1_B DATA FIRST_RESID -8 DATA SEQUENCE GLVPRGXXXX XXXXXAKKPI IGILMQKCRN KVMKNYGRYY IAASYVKYLE DATA SEQUENCE SAGARVVPVR LDLTEKDYEI LFKSINGILF PGGSVDLRRS DYAKVAKIFY DATA SEQUENCE NLSIQSFDDG DYFPVWGTCL GFEELSLLIS GECLLTATDT VDVAMPLNFT DATA SEQUENCE GGQLHSRMFQ NFPTELLLSL AVEPLTANFH KWSLSVKNFT MNEKLKKFFN DATA SEQUENCE VLTTNTDGKI EFISTMEGYK YPVYGVQWHP EKAPYEWKNL DGISHAPNAV DATA SEQUENCE KTAFYLAEFF VNEARKNNHH FKSESEEEKA LIYQFSPIYT GNISSFQQCY DATA SEQUENCE IFD 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 4.040 3.960 0.133 0.000 0.244 -8 G C 0.000 174.906 174.900 0.009 0.000 0.946 -8 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 -7 L N -0.180 121.062 121.223 0.032 0.000 2.479 -7 L HA 0.513 4.933 4.340 0.133 0.000 0.249 -7 L C 0.488 177.358 176.870 -0.001 0.000 1.178 -7 L CA -1.059 53.792 54.840 0.017 0.000 0.811 -7 L CB 1.137 43.210 42.059 0.023 0.000 1.187 -7 L HN 0.243 nan 8.230 nan 0.000 0.480 -6 V N 2.378 122.265 119.914 -0.045 0.000 2.389 -6 V HA 0.170 4.370 4.120 0.133 0.000 0.264 -6 V C -1.708 174.274 176.094 -0.187 0.000 1.049 -6 V CA -1.263 60.976 62.300 -0.103 0.000 0.932 -6 V CB 0.460 32.237 31.823 -0.077 0.000 1.011 -6 V HN 0.613 nan 8.190 nan 0.000 0.475 -5 P HA 0.431 nan 4.420 nan 0.000 0.274 -5 P C -0.494 176.590 177.300 -0.360 0.000 1.237 -5 P CA -0.310 62.434 63.100 -0.593 0.000 0.793 -5 P CB 0.734 31.574 31.700 -1.433 0.000 0.977 -4 R N 0.926 121.262 120.500 -0.274 0.000 2.476 -4 R HA 0.657 5.076 4.340 0.133 0.000 0.305 -4 R C 0.304 176.545 176.300 -0.098 0.000 0.965 -4 R CA -0.289 55.726 56.100 -0.141 0.000 0.867 -4 R CB 0.897 nan 30.300 nan 0.000 1.176 -4 R HN 0.768 nan 8.270 nan 0.000 0.447 8 K N 0.373 120.754 120.400 -0.031 0.000 2.185 8 K HA 0.656 5.056 4.320 0.133 0.000 0.240 8 K C -0.980 175.604 176.600 -0.027 0.000 0.983 8 K CA -0.555 55.713 56.287 -0.032 0.000 0.873 8 K CB 1.402 33.874 32.500 -0.046 0.000 1.118 8 K HN 0.142 nan 8.250 nan 0.000 0.441 9 K N 2.579 122.970 120.400 -0.015 0.000 2.842 9 K HA 0.217 4.617 4.320 0.133 0.000 0.176 9 K C -2.537 174.059 176.600 -0.007 0.000 1.080 9 K CA -1.412 54.871 56.287 -0.006 0.000 0.954 9 K CB 1.116 33.627 32.500 0.018 0.000 1.203 9 K HN 0.423 nan 8.250 nan 0.000 0.611 10 P HA 0.073 nan 4.420 nan 0.000 0.265 10 P C -0.432 176.828 177.300 -0.067 0.000 1.193 10 P CA 0.224 63.275 63.100 -0.082 0.000 0.765 10 P CB 0.971 32.572 31.700 -0.164 0.000 0.823 11 I N 3.747 124.294 120.570 -0.039 0.000 2.436 11 I HA 0.399 4.648 4.170 0.133 0.000 0.289 11 I C 0.276 176.362 176.117 -0.051 0.000 1.010 11 I CA -0.874 60.424 61.300 -0.005 0.000 1.098 11 I CB 1.661 39.745 38.000 0.139 0.000 1.266 11 I HN 0.170 nan 8.210 nan 0.000 0.434 12 I N 4.627 125.146 120.570 -0.086 0.000 2.474 12 I HA 0.491 4.740 4.170 0.133 0.000 0.294 12 I C 0.616 176.716 176.117 -0.028 0.000 1.005 12 I CA -0.533 60.704 61.300 -0.104 0.000 1.113 12 I CB 2.072 39.964 38.000 -0.180 0.000 1.289 12 I HN 0.587 nan 8.210 nan 0.000 0.436 13 G N 6.100 114.898 108.800 -0.004 0.000 2.425 13 G HA2 0.730 4.770 3.960 0.133 0.000 0.302 13 G HA3 0.730 4.770 3.960 0.133 0.000 0.302 13 G C -0.714 174.154 174.900 -0.052 0.000 1.159 13 G CA -0.404 44.676 45.100 -0.033 0.000 0.865 13 G HN 0.490 nan 8.290 nan 0.000 0.515 14 I N 1.137 121.647 120.570 -0.100 0.000 2.499 14 I HA 0.227 4.476 4.170 0.133 0.000 0.288 14 I C -0.158 175.856 176.117 -0.173 0.000 1.048 14 I CA -0.617 60.624 61.300 -0.097 0.000 1.062 14 I CB 2.163 40.117 38.000 -0.078 0.000 1.238 14 I HN 0.155 nan 8.210 nan 0.000 0.426 15 L N 6.001 127.124 121.223 -0.167 0.000 2.453 15 L HA 0.291 4.711 4.340 0.133 0.000 0.272 15 L C 0.374 177.140 176.870 -0.174 0.000 1.182 15 L CA 0.177 54.878 54.840 -0.232 0.000 0.858 15 L CB 0.524 42.357 42.059 -0.375 0.000 1.120 15 L HN 0.543 nan 8.230 nan 0.000 0.474 16 M N 2.927 122.410 119.600 -0.196 0.000 2.114 16 M HA 0.352 4.912 4.480 0.133 0.000 0.280 16 M C -0.211 176.112 176.300 0.038 0.000 1.209 16 M CA -0.048 55.169 55.300 -0.139 0.000 1.044 16 M CB 1.214 33.686 32.600 -0.213 0.000 1.404 16 M HN 0.600 nan 8.290 nan 0.000 0.499 17 Q N -0.547 119.312 119.800 0.098 0.000 2.578 17 Q HA 0.439 4.859 4.340 0.133 0.000 0.284 17 Q C -1.817 174.360 176.000 0.295 0.000 0.960 17 Q CA -1.220 54.704 55.803 0.201 0.000 0.809 17 Q CB 1.500 30.241 28.738 0.006 0.000 1.462 17 Q HN 0.463 nan 8.270 nan 0.000 0.392 18 K N 0.775 121.309 120.400 0.223 0.000 2.436 18 K HA 0.231 4.631 4.320 0.133 0.000 0.275 18 K C -0.495 176.225 176.600 0.200 0.000 0.999 18 K CA -0.216 56.097 56.287 0.044 0.000 0.980 18 K CB 0.490 32.955 32.500 -0.060 0.000 0.919 18 K HN 0.513 nan 8.250 nan 0.000 0.484 19 C N 2.373 121.768 119.300 0.158 0.000 2.601 19 C HA 0.192 4.732 4.460 0.133 0.000 0.409 19 C C 1.698 176.712 174.990 0.040 0.000 1.293 19 C CA -0.439 58.654 59.018 0.125 0.000 2.101 19 C CB -0.073 27.696 27.740 0.049 0.000 2.639 19 C HN 0.876 nan 8.230 nan 0.000 0.592 20 R N 0.826 121.335 120.500 0.014 0.000 2.369 20 R HA 0.091 4.511 4.340 0.133 0.000 0.210 20 R C 0.547 176.840 176.300 -0.011 0.000 0.881 20 R CA -0.220 55.887 56.100 0.012 0.000 1.031 20 R CB -0.019 30.301 30.300 0.034 0.000 1.184 20 R HN 0.688 nan 8.270 nan 0.000 0.581 21 N N 2.499 121.173 118.700 -0.044 0.000 2.438 21 N HA -0.035 4.785 4.740 0.133 0.000 0.267 21 N C 0.419 175.918 175.510 -0.018 0.000 1.222 21 N CA 0.461 53.484 53.050 -0.046 0.000 0.930 21 N CB 0.952 39.385 38.487 -0.090 0.000 1.083 21 N HN 0.092 nan 8.380 nan 0.000 0.476 22 K N 2.400 122.798 120.400 -0.004 0.000 2.074 22 K HA -0.127 4.273 4.320 0.133 0.000 0.209 22 K C 1.667 178.286 176.600 0.032 0.000 1.048 22 K CA 1.259 57.553 56.287 0.011 0.000 0.926 22 K CB 0.073 32.578 32.500 0.009 0.000 0.713 22 K HN 0.366 nan 8.250 nan 0.000 0.444 23 V N 1.732 121.668 119.914 0.037 0.000 2.307 23 V HA -0.246 3.954 4.120 0.133 0.000 0.245 23 V C 2.295 178.491 176.094 0.169 0.000 1.045 23 V CA 1.684 64.038 62.300 0.090 0.000 1.024 23 V CB -0.443 31.422 31.823 0.071 0.000 0.651 23 V HN 0.343 nan 8.190 nan 0.000 0.449 24 M N -0.415 119.231 119.600 0.077 0.000 2.159 24 M HA -0.203 4.356 4.480 0.133 0.000 0.263 24 M C 2.192 178.587 176.300 0.159 0.000 1.063 24 M CA 1.726 57.070 55.300 0.074 0.000 1.110 24 M CB -0.666 31.885 32.600 -0.081 0.000 1.374 24 M HN 0.251 nan 8.290 nan 0.000 0.411 25 K N 0.348 120.803 120.400 0.092 0.000 2.281 25 K HA -0.099 4.300 4.320 0.133 0.000 0.203 25 K C 1.427 178.081 176.600 0.090 0.000 1.046 25 K CA 0.816 57.148 56.287 0.075 0.000 0.938 25 K CB -0.335 32.184 32.500 0.032 0.000 0.737 25 K HN 0.409 nan 8.250 nan 0.000 0.458 26 N N -0.060 118.707 118.700 0.111 0.000 2.459 26 N HA -0.107 4.713 4.740 0.133 0.000 0.181 26 N C 1.055 176.516 175.510 -0.082 0.000 1.046 26 N CA 1.126 54.173 53.050 -0.004 0.000 0.904 26 N CB 0.059 38.502 38.487 -0.074 0.000 0.964 26 N HN 0.319 nan 8.380 nan 0.000 0.444 27 Y N -0.228 120.085 120.300 0.021 0.000 2.503 27 Y HA 0.371 5.001 4.550 0.133 0.000 0.277 27 Y C 1.653 177.587 175.900 0.056 0.000 1.102 27 Y CA 0.122 58.241 58.100 0.032 0.000 1.261 27 Y CB 0.616 39.087 38.460 0.018 0.000 1.096 27 Y HN -0.076 nan 8.280 nan 0.000 0.546 28 G N -0.936 107.995 108.800 0.218 0.000 2.356 28 G HA2 0.249 4.289 3.960 0.133 0.000 0.294 28 G HA3 0.249 4.289 3.960 0.133 0.000 0.294 28 G C -0.291 174.698 174.900 0.148 0.000 1.423 28 G CA -0.920 44.296 45.100 0.193 0.000 0.806 28 G HN -0.088 nan 8.290 nan 0.000 0.527 29 R N -1.194 119.389 120.500 0.137 0.000 2.140 29 R HA 0.210 4.629 4.340 0.133 0.000 0.213 29 R C -0.082 176.070 176.300 -0.247 0.000 1.059 29 R CA 0.892 56.931 56.100 -0.102 0.000 1.000 29 R CB 0.115 30.273 30.300 -0.236 0.000 0.910 29 R HN 0.493 nan 8.270 nan 0.000 0.455 30 Y N -0.972 119.485 120.300 0.261 0.000 2.598 30 Y HA 0.403 5.031 4.550 0.131 0.000 0.340 30 Y C -0.399 175.775 175.900 0.456 0.000 1.038 30 Y CA -1.643 56.644 58.100 0.312 0.000 1.100 30 Y CB 1.272 39.869 38.460 0.230 0.000 1.281 30 Y HN -0.074 nan 8.280 nan 0.000 0.488 31 Y N -1.269 119.277 120.300 0.410 0.000 2.670 31 Y HA 0.860 5.488 4.550 0.131 0.000 0.334 31 Y C -2.168 173.904 175.900 0.287 0.000 1.185 31 Y CA -2.232 56.062 58.100 0.325 0.000 1.053 31 Y CB 1.343 39.877 38.460 0.124 0.000 1.298 31 Y HN 0.493 nan 8.280 nan 0.000 0.459 32 I N 2.454 123.126 120.570 0.169 0.000 2.548 32 I HA 0.622 4.872 4.170 0.133 0.000 0.287 32 I C -0.598 175.631 176.117 0.187 0.000 1.103 32 I CA -1.330 59.969 61.300 -0.002 0.000 1.049 32 I CB 2.064 40.156 38.000 0.152 0.000 1.232 32 I HN 0.988 nan 8.210 nan 0.000 0.429 33 A N 4.167 127.020 122.820 0.054 0.000 2.488 33 A HA 0.515 4.915 4.320 0.133 0.000 0.249 33 A C 1.322 179.009 177.584 0.172 0.000 1.083 33 A CA 0.432 52.429 52.037 -0.066 0.000 0.768 33 A CB 0.696 19.346 19.000 -0.584 0.000 1.017 33 A HN 0.986 nan 8.150 nan 0.000 0.496 34 A N 2.463 125.385 122.820 0.171 0.000 2.024 34 A HA -0.115 4.284 4.320 0.133 0.000 0.220 34 A C 2.364 180.011 177.584 0.106 0.000 1.164 34 A CA 2.279 54.465 52.037 0.249 0.000 0.643 34 A CB -1.000 18.086 19.000 0.145 0.000 0.806 34 A HN 1.593 nan 8.150 nan 0.000 0.451 35 S N -1.076 114.638 115.700 0.023 0.000 2.400 35 S HA -0.248 4.302 4.470 0.133 0.000 0.232 35 S C 1.753 176.276 174.600 -0.127 0.000 1.025 35 S CA 1.548 59.698 58.200 -0.085 0.000 0.993 35 S CB -0.893 62.284 63.200 -0.039 0.000 0.808 35 S HN 0.657 nan 8.310 nan 0.000 0.478 36 Y N 1.448 121.787 120.300 0.066 0.000 2.263 36 Y HA 0.017 4.645 4.550 0.131 0.000 0.292 36 Y C 2.734 178.695 175.900 0.102 0.000 1.130 36 Y CA 0.754 58.907 58.100 0.089 0.000 1.179 36 Y CB -0.476 38.019 38.460 0.059 0.000 0.998 36 Y HN 0.122 nan 8.280 nan 0.000 0.532 37 V N 0.346 120.371 119.914 0.185 0.000 2.307 37 V HA -0.291 3.909 4.120 0.133 0.000 0.245 37 V C 2.057 178.167 176.094 0.026 0.000 1.045 37 V CA 1.910 64.260 62.300 0.084 0.000 1.024 37 V CB -0.519 31.344 31.823 0.066 0.000 0.651 37 V HN 0.348 nan 8.190 nan 0.000 0.449 38 K N -0.818 119.525 120.400 -0.095 0.000 2.063 38 K HA -0.238 4.162 4.320 0.133 0.000 0.208 38 K C 2.187 178.692 176.600 -0.158 0.000 1.048 38 K CA 2.050 58.147 56.287 -0.317 0.000 0.928 38 K CB -0.465 31.439 32.500 -0.993 0.000 0.713 38 K HN 0.534 nan 8.250 nan 0.000 0.442 39 Y N 1.962 122.167 120.300 -0.158 0.000 2.097 39 Y HA -0.245 4.386 4.550 0.135 0.000 0.282 39 Y C 1.798 177.736 175.900 0.064 0.000 1.152 39 Y CA 1.551 59.725 58.100 0.124 0.000 1.136 39 Y CB -0.364 38.164 38.460 0.113 0.000 0.975 39 Y HN -0.074 nan 8.280 nan 0.000 0.498 40 L N -0.160 121.079 121.223 0.026 0.000 2.093 40 L HA -0.174 4.246 4.340 0.133 0.000 0.208 40 L C 2.396 179.209 176.870 -0.094 0.000 1.085 40 L CA 1.615 56.386 54.840 -0.115 0.000 0.755 40 L CB -0.618 41.439 42.059 -0.004 0.000 0.904 40 L HN 0.270 nan 8.230 nan 0.000 0.435 41 E N 0.136 120.323 120.200 -0.022 0.000 2.153 41 E HA -0.195 4.235 4.350 0.133 0.000 0.194 41 E C 2.301 178.923 176.600 0.038 0.000 0.988 41 E CA 1.500 57.905 56.400 0.008 0.000 0.811 41 E CB -0.073 29.654 29.700 0.045 0.000 0.746 41 E HN 0.534 nan 8.360 nan 0.000 0.466 42 S N 0.720 116.465 115.700 0.075 0.000 2.442 42 S HA -0.074 4.476 4.470 0.133 0.000 0.236 42 S C 1.916 176.619 174.600 0.172 0.000 1.007 42 S CA 0.915 59.217 58.200 0.170 0.000 0.965 42 S CB 0.027 63.412 63.200 0.308 0.000 0.773 42 S HN 0.237 nan 8.310 nan 0.000 0.504 43 A N 0.382 123.193 122.820 -0.015 0.000 2.345 43 A HA 0.620 5.020 4.320 0.133 0.000 0.225 43 A C 1.412 178.944 177.584 -0.086 0.000 1.243 43 A CA 0.219 52.181 52.037 -0.125 0.000 0.875 43 A CB -0.878 17.893 19.000 -0.381 0.000 0.929 43 A HN 1.573 nan 8.150 nan 0.000 0.502 44 G N -1.700 107.082 108.800 -0.030 0.000 2.203 44 G HA2 0.251 4.291 3.960 0.133 0.000 0.231 44 G HA3 0.251 4.291 3.960 0.133 0.000 0.231 44 G C 0.064 174.924 174.900 -0.067 0.000 1.058 44 G CA 0.162 45.243 45.100 -0.031 0.000 0.781 44 G HN 1.647 nan 8.290 nan 0.000 0.496 45 A N -0.637 122.136 122.820 -0.079 0.000 2.469 45 A HA 0.960 5.359 4.320 0.133 0.000 0.299 45 A C 0.145 177.690 177.584 -0.065 0.000 1.098 45 A CA -0.697 51.281 52.037 -0.100 0.000 0.737 45 A CB 1.370 20.265 19.000 -0.175 0.000 1.312 45 A HN 0.461 nan 8.150 nan 0.000 0.414 46 R N -0.278 120.180 120.500 -0.070 0.000 2.674 46 R HA 0.714 5.134 4.340 0.133 0.000 0.266 46 R C -1.164 175.058 176.300 -0.130 0.000 1.016 46 R CA -0.612 55.425 56.100 -0.105 0.000 1.062 46 R CB 1.889 32.133 30.300 -0.094 0.000 1.142 46 R HN 0.466 nan 8.270 nan 0.000 0.517 47 V N 1.590 121.385 119.914 -0.199 0.000 2.680 47 V HA 0.435 4.635 4.120 0.133 0.000 0.309 47 V C -0.713 175.289 176.094 -0.154 0.000 1.052 47 V CA -0.780 61.429 62.300 -0.151 0.000 0.908 47 V CB 2.195 33.933 31.823 -0.142 0.000 1.001 47 V HN 0.391 nan 8.190 nan 0.000 0.431 48 V N 5.832 125.696 119.914 -0.084 0.000 2.483 48 V HA 0.445 4.644 4.120 0.133 0.000 0.297 48 V C -2.386 173.636 176.094 -0.121 0.000 1.027 48 V CA -1.742 60.528 62.300 -0.051 0.000 0.855 48 V CB 2.543 34.420 31.823 0.090 0.000 0.995 48 V HN 0.761 nan 8.190 nan 0.000 0.424 49 P HA 0.219 nan 4.420 nan 0.000 0.281 49 P C -0.722 176.364 177.300 -0.356 0.000 1.252 49 P CA -0.072 62.785 63.100 -0.405 0.000 0.778 49 P CB 1.534 32.784 31.700 -0.751 0.000 0.895 50 V N 5.601 125.330 119.914 -0.309 0.000 2.333 50 V HA 0.256 4.456 4.120 0.133 0.000 0.274 50 V C 1.220 177.171 176.094 -0.239 0.000 1.028 50 V CA -0.570 61.617 62.300 -0.188 0.000 0.851 50 V CB 0.466 32.180 31.823 -0.182 0.000 1.000 50 V HN 0.489 nan 8.190 nan 0.000 0.456 51 R N 3.582 123.973 120.500 -0.183 0.000 2.679 51 R HA 0.357 4.776 4.340 0.133 0.000 0.269 51 R C 0.536 176.800 176.300 -0.060 0.000 1.076 51 R CA -0.308 55.645 56.100 -0.245 0.000 1.160 51 R CB 0.719 30.895 30.300 -0.207 0.000 1.054 51 R HN 0.629 nan 8.270 nan 0.000 0.507 52 L N 1.228 122.321 121.223 -0.216 0.000 2.693 52 L HA 0.078 4.498 4.340 0.133 0.000 0.235 52 L C 0.586 177.493 176.870 0.060 0.000 1.127 52 L CA 0.105 54.921 54.840 -0.039 0.000 0.914 52 L CB 0.014 42.013 42.059 -0.100 0.000 1.193 52 L HN 0.645 nan 8.230 nan 0.000 0.502 53 D N -0.079 120.310 120.400 -0.018 0.000 2.463 53 D HA 0.161 4.881 4.640 0.133 0.000 0.224 53 D C 0.392 176.678 176.300 -0.023 0.000 1.174 53 D CA -0.086 53.923 54.000 0.015 0.000 0.829 53 D CB 0.019 40.819 40.800 0.001 0.000 0.993 53 D HN 0.177 nan 8.370 nan 0.000 0.497 54 L N 0.309 121.480 121.223 -0.088 0.000 2.448 54 L HA 0.440 4.859 4.340 0.133 0.000 0.258 54 L C 1.098 177.756 176.870 -0.353 0.000 1.104 54 L CA -0.944 53.677 54.840 -0.365 0.000 0.800 54 L CB 1.079 42.663 42.059 -0.790 0.000 1.241 54 L HN -0.040 nan 8.230 nan 0.000 0.472 55 T N -3.667 110.671 114.554 -0.361 0.000 2.902 55 T HA 0.128 4.558 4.350 0.133 0.000 0.280 55 T C 0.717 175.300 174.700 -0.196 0.000 0.992 55 T CA -0.542 61.444 62.100 -0.191 0.000 1.015 55 T CB 1.723 70.514 68.868 -0.129 0.000 1.044 55 T HN 0.640 nan 8.240 nan 0.000 0.520 56 E N 0.875 121.058 120.200 -0.028 0.000 2.085 56 E HA -0.208 4.222 4.350 0.133 0.000 0.194 56 E C 2.025 178.592 176.600 -0.055 0.000 0.994 56 E CA 1.850 58.264 56.400 0.024 0.000 0.801 56 E CB -0.314 29.379 29.700 -0.013 0.000 0.743 56 E HN 0.779 nan 8.360 nan 0.000 0.453 57 K N 0.089 120.435 120.400 -0.090 0.000 2.032 57 K HA -0.208 4.191 4.320 0.133 0.000 0.209 57 K C 1.514 178.042 176.600 -0.121 0.000 1.048 57 K CA 1.866 58.095 56.287 -0.096 0.000 0.927 57 K CB -0.261 32.189 32.500 -0.084 0.000 0.712 57 K HN 0.157 nan 8.250 nan 0.000 0.441 58 D N -0.029 120.256 120.400 -0.192 0.000 2.123 58 D HA -0.187 4.533 4.640 0.133 0.000 0.196 58 D C 1.948 178.136 176.300 -0.188 0.000 0.992 58 D CA 1.424 55.286 54.000 -0.229 0.000 0.833 58 D CB -0.461 40.118 40.800 -0.368 0.000 0.954 58 D HN 0.417 nan 8.370 nan 0.000 0.455 59 Y N 1.393 121.645 120.300 -0.082 0.000 2.293 59 Y HA -0.103 4.529 4.550 0.137 0.000 0.291 59 Y C 2.513 178.256 175.900 -0.260 0.000 1.137 59 Y CA 0.618 58.621 58.100 -0.162 0.000 1.202 59 Y CB 0.019 38.324 38.460 -0.259 0.000 0.990 59 Y HN 0.007 nan 8.280 nan 0.000 0.537 60 E N 0.330 120.480 120.200 -0.082 0.000 2.106 60 E HA -0.180 4.249 4.350 0.133 0.000 0.192 60 E C 2.031 178.604 176.600 -0.045 0.000 0.984 60 E CA 1.264 57.591 56.400 -0.122 0.000 0.806 60 E CB -0.149 29.474 29.700 -0.129 0.000 0.750 60 E HN 0.529 nan 8.360 nan 0.000 0.458 61 I N 0.665 121.201 120.570 -0.055 0.000 2.252 61 I HA -0.232 4.018 4.170 0.133 0.000 0.245 61 I C 2.426 178.497 176.117 -0.076 0.000 1.102 61 I CA 0.452 61.708 61.300 -0.073 0.000 1.385 61 I CB -0.121 37.838 38.000 -0.068 0.000 1.064 61 I HN 0.130 nan 8.210 nan 0.000 0.414 62 L N 0.651 121.882 121.223 0.012 0.000 2.046 62 L HA -0.237 4.183 4.340 0.133 0.000 0.208 62 L C 2.337 179.282 176.870 0.126 0.000 1.077 62 L CA 1.791 56.678 54.840 0.079 0.000 0.747 62 L CB -0.884 41.358 42.059 0.305 0.000 0.896 62 L HN 0.180 nan 8.230 nan 0.000 0.432 63 F N 0.655 120.604 119.950 -0.000 0.000 2.095 63 F HA -0.270 4.336 4.527 0.132 0.000 0.298 63 F C 2.262 178.036 175.800 -0.043 0.000 1.104 63 F CA 2.010 59.986 58.000 -0.040 0.000 1.232 63 F CB -0.259 38.508 39.000 -0.389 0.000 0.987 63 F HN 0.057 nan 8.300 nan 0.000 0.475 64 K N -0.415 119.889 120.400 -0.160 0.000 2.362 64 K HA -0.053 4.347 4.320 0.133 0.000 0.200 64 K C 2.055 178.352 176.600 -0.504 0.000 1.046 64 K CA 1.180 57.175 56.287 -0.486 0.000 0.952 64 K CB -0.142 32.169 32.500 -0.316 0.000 0.753 64 K HN 0.222 nan 8.250 nan 0.000 0.466 65 S N 0.979 116.432 115.700 -0.411 0.000 2.421 65 S HA 0.089 4.638 4.470 0.133 0.000 0.224 65 S C 1.124 175.470 174.600 -0.424 0.000 1.035 65 S CA 0.074 57.870 58.200 -0.674 0.000 0.953 65 S CB -0.068 62.292 63.200 -1.401 0.000 0.810 65 S HN 0.305 nan 8.310 nan 0.000 0.497 66 I N -0.248 120.247 120.570 -0.125 0.000 2.934 66 I HA 0.451 4.701 4.170 0.133 0.000 0.315 66 I C 0.075 176.305 176.117 0.187 0.000 0.997 66 I CA -0.716 60.644 61.300 0.101 0.000 1.184 66 I CB 0.854 38.965 38.000 0.185 0.000 1.400 66 I HN -0.151 nan 8.210 nan 0.000 0.549 67 N N 0.888 119.578 118.700 -0.016 0.000 2.254 67 N HA 0.398 5.218 4.740 0.133 0.000 0.190 67 N C 0.114 175.166 175.510 -0.763 0.000 1.107 67 N CA 0.104 52.988 53.050 -0.276 0.000 0.869 67 N CB 1.012 39.365 38.487 -0.224 0.000 0.983 67 N HN 0.900 nan 8.380 nan 0.000 0.487 68 G N -0.177 108.139 108.800 -0.807 0.000 2.451 68 G HA2 0.537 4.576 3.960 0.133 0.000 0.292 68 G HA3 0.537 4.576 3.960 0.133 0.000 0.292 68 G C -2.203 172.497 174.900 -0.334 0.000 1.427 68 G CA -0.530 43.909 45.100 -1.102 0.000 0.792 68 G HN 0.005 nan 8.290 nan 0.000 0.498 69 I N -0.414 120.150 120.570 -0.011 0.000 2.722 69 I HA 0.788 5.038 4.170 0.133 0.000 0.295 69 I C -1.416 174.770 176.117 0.115 0.000 1.161 69 I CA -1.067 60.308 61.300 0.125 0.000 1.032 69 I CB 2.073 40.188 38.000 0.191 0.000 1.244 69 I HN 0.643 nan 8.210 nan 0.000 0.421 70 L N 7.228 128.500 121.223 0.083 0.000 2.362 70 L HA 0.611 5.031 4.340 0.133 0.000 0.275 70 L C -1.589 175.363 176.870 0.136 0.000 0.998 70 L CA -0.344 54.524 54.840 0.046 0.000 0.820 70 L CB 1.213 43.358 42.059 0.143 0.000 1.270 70 L HN 0.518 nan 8.230 nan 0.000 0.415 71 F N 6.817 126.755 119.950 -0.019 0.000 2.313 71 F HA 0.392 4.993 4.527 0.123 0.000 0.369 71 F C -1.835 173.960 175.800 -0.008 0.000 1.109 71 F CA -2.239 55.718 58.000 -0.070 0.000 1.132 71 F CB 0.997 39.962 39.000 -0.059 0.000 1.291 71 F HN 0.358 nan 8.300 nan 0.000 0.496 72 P HA 0.137 nan 4.420 nan 0.000 0.277 72 P C 0.224 177.472 177.300 -0.086 0.000 1.271 72 P CA -0.098 62.774 63.100 -0.380 0.000 0.795 72 P CB 1.020 32.108 31.700 -1.020 0.000 1.101 73 G N -1.395 107.412 108.800 0.010 0.000 2.651 73 G HA2 0.507 4.546 3.960 0.133 0.000 0.260 73 G HA3 0.507 4.546 3.960 0.133 0.000 0.260 73 G C 0.067 175.079 174.900 0.186 0.000 1.216 73 G CA 0.109 45.375 45.100 0.277 0.000 0.913 73 G HN 0.829 nan 8.290 nan 0.000 0.535 74 G N -2.091 106.833 108.800 0.207 0.000 2.343 74 G HA2 0.384 4.424 3.960 0.133 0.000 0.289 74 G HA3 0.384 4.424 3.960 0.133 0.000 0.289 74 G C -0.216 174.749 174.900 0.109 0.000 1.295 74 G CA 0.385 45.581 45.100 0.160 0.000 0.869 74 G HN 1.044 nan 8.290 nan 0.000 0.522 75 S N -0.176 115.575 115.700 0.084 0.000 2.846 75 S HA 0.368 4.918 4.470 0.133 0.000 0.249 75 S C 0.709 175.316 174.600 0.011 0.000 1.028 75 S CA 0.366 58.609 58.200 0.072 0.000 1.043 75 S CB 0.304 63.573 63.200 0.114 0.000 0.990 75 S HN 1.528 nan 8.310 nan 0.000 0.564 76 V N -0.155 119.714 119.914 -0.076 0.000 3.185 76 V HA 0.419 4.618 4.120 0.133 0.000 0.305 76 V C 0.194 176.234 176.094 -0.090 0.000 1.090 76 V CA -0.755 61.495 62.300 -0.084 0.000 1.107 76 V CB 0.510 32.251 31.823 -0.137 0.000 1.061 76 V HN 0.167 nan 8.190 nan 0.000 0.480 77 D N 1.482 121.850 120.400 -0.054 0.000 2.338 77 D HA 0.195 4.915 4.640 0.133 0.000 0.255 77 D C 0.982 177.250 176.300 -0.053 0.000 1.237 77 D CA 0.104 54.070 54.000 -0.057 0.000 0.883 77 D CB 1.089 41.866 40.800 -0.038 0.000 1.087 77 D HN 0.645 nan 8.370 nan 0.000 0.485 78 L N 3.601 124.783 121.223 -0.069 0.000 2.362 78 L HA -0.068 4.352 4.340 0.133 0.000 0.219 78 L C 2.210 179.052 176.870 -0.046 0.000 1.134 78 L CA 0.677 55.493 54.840 -0.041 0.000 0.807 78 L CB -0.024 42.003 42.059 -0.054 0.000 0.927 78 L HN 0.289 nan 8.230 nan 0.000 0.447 79 R N 0.013 120.477 120.500 -0.059 0.000 2.254 79 R HA 0.114 4.534 4.340 0.133 0.000 0.195 79 R C 0.486 176.764 176.300 -0.037 0.000 0.957 79 R CA 0.270 56.336 56.100 -0.056 0.000 1.024 79 R CB 0.351 30.610 30.300 -0.068 0.000 0.952 79 R HN 0.280 nan 8.270 nan 0.000 0.484 80 R N 0.702 121.186 120.500 -0.026 0.000 2.718 80 R HA 0.173 4.592 4.340 0.133 0.000 0.307 80 R C -0.930 175.375 176.300 0.008 0.000 1.244 80 R CA -0.174 55.920 56.100 -0.010 0.000 1.348 80 R CB 1.356 31.648 30.300 -0.013 0.000 1.304 80 R HN 0.006 nan 8.270 nan 0.000 0.663 81 S N -1.672 114.042 115.700 0.022 0.000 2.564 81 S HA 0.317 4.867 4.470 0.133 0.000 0.274 81 S C -0.024 174.619 174.600 0.072 0.000 1.124 81 S CA -0.950 57.284 58.200 0.057 0.000 0.869 81 S CB 2.177 65.416 63.200 0.065 0.000 1.105 81 S HN -0.005 nan 8.310 nan 0.000 0.472 82 D N 0.210 120.674 120.400 0.106 0.000 2.269 82 D HA -0.046 4.674 4.640 0.133 0.000 0.208 82 D C 1.313 177.642 176.300 0.049 0.000 0.963 82 D CA 1.053 55.103 54.000 0.084 0.000 0.864 82 D CB -0.210 40.672 40.800 0.137 0.000 0.936 82 D HN 0.705 nan 8.370 nan 0.000 0.505 83 Y N 2.054 122.323 120.300 -0.052 0.000 2.097 83 Y HA -0.289 4.337 4.550 0.126 0.000 0.282 83 Y C 2.350 178.120 175.900 -0.218 0.000 1.152 83 Y CA 2.292 60.312 58.100 -0.133 0.000 1.136 83 Y CB -0.219 38.176 38.460 -0.107 0.000 0.975 83 Y HN -0.049 nan 8.280 nan 0.000 0.498 84 A N 0.332 123.197 122.820 0.076 0.000 1.930 84 A HA -0.181 4.219 4.320 0.133 0.000 0.217 84 A C 2.297 179.778 177.584 -0.172 0.000 1.175 84 A CA 1.738 53.725 52.037 -0.083 0.000 0.627 84 A CB -0.772 18.228 19.000 0.001 0.000 0.815 84 A HN 0.562 nan 8.150 nan 0.000 0.443 85 K N -0.149 120.183 120.400 -0.113 0.000 2.026 85 K HA -0.111 4.289 4.320 0.133 0.000 0.208 85 K C 1.776 178.267 176.600 -0.182 0.000 1.048 85 K CA 1.800 58.021 56.287 -0.111 0.000 0.929 85 K CB -0.234 32.235 32.500 -0.053 0.000 0.713 85 K HN 0.264 nan 8.250 nan 0.000 0.439 86 V N 1.116 120.876 119.914 -0.257 0.000 2.453 86 V HA -0.163 4.037 4.120 0.133 0.000 0.247 86 V C 2.429 178.354 176.094 -0.281 0.000 1.048 86 V CA 1.717 63.797 62.300 -0.366 0.000 1.049 86 V CB -0.562 30.990 31.823 -0.452 0.000 0.672 86 V HN 0.452 nan 8.190 nan 0.000 0.457 87 A N 0.185 122.693 122.820 -0.519 0.000 1.908 87 A HA -0.298 4.101 4.320 0.133 0.000 0.218 87 A C 2.343 179.799 177.584 -0.212 0.000 1.181 87 A CA 2.355 53.925 52.037 -0.779 0.000 0.627 87 A CB -0.515 17.619 19.000 -1.443 0.000 0.818 87 A HN 0.535 nan 8.150 nan 0.000 0.445 88 K N -0.290 120.002 120.400 -0.180 0.000 2.057 88 K HA -0.104 4.296 4.320 0.133 0.000 0.207 88 K C 1.828 178.428 176.600 -0.000 0.000 1.049 88 K CA 1.559 57.824 56.287 -0.036 0.000 0.931 88 K CB -0.323 32.130 32.500 -0.079 0.000 0.714 88 K HN 0.523 nan 8.250 nan 0.000 0.440 89 I N 0.237 120.750 120.570 -0.095 0.000 2.142 89 I HA -0.278 3.971 4.170 0.133 0.000 0.240 89 I C 1.983 177.954 176.117 -0.243 0.000 1.078 89 I CA 1.401 62.582 61.300 -0.198 0.000 1.343 89 I CB -0.312 37.504 38.000 -0.307 0.000 1.046 89 I HN 0.110 nan 8.210 nan 0.000 0.405 90 F N -0.235 119.653 119.950 -0.103 0.000 2.186 90 F HA -0.255 4.350 4.527 0.131 0.000 0.299 90 F C 2.504 178.343 175.800 0.064 0.000 1.090 90 F CA 1.595 59.597 58.000 0.004 0.000 1.307 90 F CB -0.788 38.363 39.000 0.251 0.000 1.019 90 F HN 0.047 nan 8.300 nan 0.000 0.489 91 Y N 1.467 121.911 120.300 0.240 0.000 2.097 91 Y HA -0.277 4.364 4.550 0.151 0.000 0.282 91 Y C 2.290 178.168 175.900 -0.037 0.000 1.152 91 Y CA 1.828 60.016 58.100 0.146 0.000 1.136 91 Y CB -0.850 37.678 38.460 0.113 0.000 0.975 91 Y HN -0.057 nan 8.280 nan 0.000 0.498 92 N N 0.540 119.095 118.700 -0.242 0.000 2.104 92 N HA -0.188 4.632 4.740 0.133 0.000 0.190 92 N C 1.974 177.229 175.510 -0.425 0.000 1.024 92 N CA 1.811 54.636 53.050 -0.374 0.000 0.853 92 N CB -0.622 37.737 38.487 -0.214 0.000 1.008 92 N HN 0.433 nan 8.380 nan 0.000 0.424 93 L N 0.883 121.786 121.223 -0.534 0.000 2.141 93 L HA -0.125 4.294 4.340 0.133 0.000 0.209 93 L C 2.483 178.968 176.870 -0.641 0.000 1.094 93 L CA 1.152 55.479 54.840 -0.855 0.000 0.763 93 L CB -0.511 40.535 42.059 -1.689 0.000 0.908 93 L HN 0.252 nan 8.230 nan 0.000 0.437 94 S N -0.130 115.382 115.700 -0.313 0.000 2.387 94 S HA -0.114 4.436 4.470 0.133 0.000 0.226 94 S C 1.963 176.607 174.600 0.072 0.000 1.026 94 S CA 0.571 58.854 58.200 0.139 0.000 0.972 94 S CB -0.307 63.099 63.200 0.344 0.000 0.814 94 S HN 0.201 nan 8.310 nan 0.000 0.477 95 I N 2.338 122.774 120.570 -0.224 0.000 2.202 95 I HA -0.133 4.117 4.170 0.133 0.000 0.242 95 I C 2.923 179.065 176.117 0.041 0.000 1.091 95 I CA 1.548 62.712 61.300 -0.226 0.000 1.368 95 I CB -1.599 36.035 38.000 -0.610 0.000 1.058 95 I HN 0.532 nan 8.210 nan 0.000 0.410 96 Q N 1.022 120.777 119.800 -0.075 0.000 2.084 96 Q HA -0.210 4.210 4.340 0.133 0.000 0.202 96 Q C 2.401 178.449 176.000 0.079 0.000 0.978 96 Q CA 2.744 58.535 55.803 -0.021 0.000 0.844 96 Q CB 0.083 28.747 28.738 -0.124 0.000 0.898 96 Q HN 0.596 nan 8.270 nan 0.000 0.426 97 S N -0.304 115.471 115.700 0.124 0.000 2.368 97 S HA -0.177 4.373 4.470 0.133 0.000 0.225 97 S C 1.781 176.538 174.600 0.262 0.000 1.030 97 S CA 0.979 59.322 58.200 0.237 0.000 0.999 97 S CB -0.861 62.602 63.200 0.438 0.000 0.844 97 S HN 0.514 nan 8.310 nan 0.000 0.459 98 F N 3.337 123.397 119.950 0.184 0.000 2.095 98 F HA -0.105 4.505 4.527 0.138 0.000 0.298 98 F C 1.832 177.705 175.800 0.121 0.000 1.104 98 F CA 2.058 60.156 58.000 0.164 0.000 1.232 98 F CB -0.538 38.589 39.000 0.213 0.000 0.987 98 F HN 0.135 nan 8.300 nan 0.000 0.475 99 D N -0.069 120.500 120.400 0.281 0.000 2.263 99 D HA -0.153 4.567 4.640 0.133 0.000 0.208 99 D C 1.140 177.448 176.300 0.013 0.000 0.971 99 D CA 1.241 55.322 54.000 0.135 0.000 0.867 99 D CB -0.397 40.516 40.800 0.189 0.000 0.929 99 D HN 0.444 nan 8.370 nan 0.000 0.492 100 D N -0.690 119.725 120.400 0.025 0.000 2.342 100 D HA 0.182 4.902 4.640 0.133 0.000 0.221 100 D C 1.246 177.535 176.300 -0.018 0.000 1.101 100 D CA 0.151 54.156 54.000 0.009 0.000 0.837 100 D CB 0.724 41.548 40.800 0.040 0.000 0.938 100 D HN 0.183 nan 8.370 nan 0.000 0.508 101 G N 2.215 110.957 108.800 -0.096 0.000 2.137 101 G HA2 -0.244 3.796 3.960 0.133 0.000 0.237 101 G HA3 -0.244 3.796 3.960 0.133 0.000 0.237 101 G C -0.201 174.693 174.900 -0.009 0.000 1.002 101 G CA -0.015 45.017 45.100 -0.114 0.000 0.702 101 G HN 0.307 nan 8.290 nan 0.000 0.515 102 D N -0.593 119.849 120.400 0.071 0.000 2.461 102 D HA 0.431 5.150 4.640 0.133 0.000 0.240 102 D C -0.267 176.217 176.300 0.307 0.000 1.094 102 D CA -0.805 53.317 54.000 0.203 0.000 0.868 102 D CB 0.166 41.128 40.800 0.270 0.000 1.062 102 D HN 0.184 nan 8.370 nan 0.000 0.530 103 Y N 4.340 124.735 120.300 0.158 0.000 2.674 103 Y HA 0.244 4.875 4.550 0.135 0.000 0.354 103 Y C -1.104 174.915 175.900 0.198 0.000 1.089 103 Y CA -0.051 58.197 58.100 0.246 0.000 1.444 103 Y CB 0.005 38.554 38.460 0.149 0.000 1.187 103 Y HN 0.309 nan 8.280 nan 0.000 0.523 104 F N 9.756 129.735 119.950 0.047 0.000 2.434 104 F HA 0.497 5.102 4.527 0.130 0.000 0.355 104 F C -2.460 173.362 175.800 0.037 0.000 1.115 104 F CA -2.868 55.131 58.000 -0.002 0.000 1.010 104 F CB 1.078 40.120 39.000 0.069 0.000 1.234 104 F HN 0.313 nan 8.300 nan 0.000 0.439 105 P HA 0.215 nan 4.420 nan 0.000 0.275 105 P C -1.269 176.166 177.300 0.224 0.000 1.228 105 P CA -0.135 63.028 63.100 0.106 0.000 0.786 105 P CB 2.270 34.109 31.700 0.232 0.000 0.927 106 V N 4.026 124.128 119.914 0.314 0.000 2.531 106 V HA 0.371 4.571 4.120 0.133 0.000 0.301 106 V C -0.588 175.526 176.094 0.033 0.000 1.034 106 V CA -0.447 61.923 62.300 0.117 0.000 0.865 106 V CB 2.288 34.132 31.823 0.035 0.000 0.995 106 V HN 0.682 nan 8.190 nan 0.000 0.424 107 W N 4.038 125.067 121.300 -0.451 0.000 2.656 107 W HA 0.765 5.513 4.660 0.148 0.000 0.327 107 W C -0.252 176.012 176.519 -0.426 0.000 1.041 107 W CA -0.754 56.264 57.345 -0.546 0.000 1.229 107 W CB 2.237 30.932 29.460 -1.276 0.000 1.397 107 W HN 0.723 nan 8.180 nan 0.000 0.479 108 G N 2.569 111.032 108.800 -0.561 0.000 2.544 108 G HA2 0.516 4.556 3.960 0.133 0.000 0.313 108 G HA3 0.516 4.556 3.960 0.133 0.000 0.313 108 G C -1.415 173.380 174.900 -0.176 0.000 1.316 108 G CA -0.281 44.711 45.100 -0.180 0.000 0.944 108 G HN 0.212 nan 8.290 nan 0.000 0.489 109 T N 1.782 116.383 114.554 0.078 0.000 2.786 109 T HA 0.385 4.815 4.350 0.133 0.000 0.283 109 T C 0.716 175.400 174.700 -0.028 0.000 0.992 109 T CA 0.379 62.498 62.100 0.032 0.000 0.954 109 T CB 1.094 70.086 68.868 0.208 0.000 0.934 109 T HN 1.139 nan 8.240 nan 0.000 0.440 110 C N 3.628 122.822 119.300 -0.176 0.000 5.873 110 C HA -0.288 4.252 4.460 0.133 0.000 0.327 110 C C 2.202 177.229 174.990 0.062 0.000 2.428 110 C CA 1.659 60.589 59.018 -0.148 0.000 2.193 110 C CB -1.620 26.004 27.740 -0.194 0.000 3.236 110 C HN 0.946 nan 8.230 nan 0.000 0.269 111 L N 2.122 123.406 121.223 0.101 0.000 2.079 111 L HA 0.137 4.557 4.340 0.133 0.000 0.210 111 L C 2.367 179.330 176.870 0.155 0.000 1.081 111 L CA 3.344 58.238 54.840 0.091 0.000 0.752 111 L CB -1.124 40.921 42.059 -0.023 0.000 0.896 111 L HN 0.796 nan 8.230 nan 0.000 0.433 112 G N -1.397 107.531 108.800 0.213 0.000 2.422 112 G HA2 -0.339 3.701 3.960 0.133 0.000 0.218 112 G HA3 -0.339 3.701 3.960 0.133 0.000 0.218 112 G C 1.549 176.561 174.900 0.187 0.000 1.140 112 G CA 0.779 46.061 45.100 0.304 0.000 0.775 112 G HN 0.512 nan 8.290 nan 0.000 0.545 113 F N 1.409 121.318 119.950 -0.067 0.000 2.146 113 F HA 0.024 4.577 4.527 0.044 0.000 0.298 113 F C 2.623 178.350 175.800 -0.123 0.000 1.096 113 F CA 1.873 59.771 58.000 -0.170 0.000 1.275 113 F CB 0.007 38.869 39.000 -0.230 0.000 1.008 113 F HN 0.232 nan 8.300 nan 0.000 0.480 114 E N -0.157 120.159 120.200 0.193 0.000 2.110 114 E HA -0.270 4.159 4.350 0.133 0.000 0.193 114 E C 1.968 178.538 176.600 -0.051 0.000 0.988 114 E CA 1.303 57.750 56.400 0.077 0.000 0.804 114 E CB -0.219 29.556 29.700 0.124 0.000 0.745 114 E HN 0.430 nan 8.360 nan 0.000 0.458 115 E N 1.171 121.368 120.200 -0.004 0.000 2.106 115 E HA -0.145 4.285 4.350 0.133 0.000 0.192 115 E C 1.857 178.378 176.600 -0.130 0.000 0.984 115 E CA 0.910 57.289 56.400 -0.034 0.000 0.806 115 E CB -0.179 29.548 29.700 0.045 0.000 0.750 115 E HN 0.226 nan 8.360 nan 0.000 0.458 116 L N -0.006 121.121 121.223 -0.160 0.000 2.093 116 L HA -0.126 4.294 4.340 0.133 0.000 0.208 116 L C 2.630 179.320 176.870 -0.300 0.000 1.085 116 L CA 1.316 56.002 54.840 -0.256 0.000 0.755 116 L CB -0.659 41.229 42.059 -0.286 0.000 0.904 116 L HN 0.195 nan 8.230 nan 0.000 0.435 117 S N 0.289 115.774 115.700 -0.359 0.000 2.370 117 S HA -0.203 4.347 4.470 0.133 0.000 0.226 117 S C 1.926 176.422 174.600 -0.173 0.000 1.033 117 S CA 1.417 59.460 58.200 -0.261 0.000 1.011 117 S CB -0.188 62.868 63.200 -0.241 0.000 0.852 117 S HN 0.296 nan 8.310 nan 0.000 0.457 118 L N 1.488 122.606 121.223 -0.175 0.000 2.056 118 L HA 0.138 4.558 4.340 0.133 0.000 0.207 118 L C 2.123 178.873 176.870 -0.201 0.000 1.078 118 L CA 1.632 56.379 54.840 -0.156 0.000 0.749 118 L CB -0.701 41.278 42.059 -0.133 0.000 0.901 118 L HN 0.377 nan 8.230 nan 0.000 0.433 119 L N -1.130 119.918 121.223 -0.291 0.000 2.046 119 L HA -0.228 4.192 4.340 0.133 0.000 0.208 119 L C 2.405 179.011 176.870 -0.441 0.000 1.077 119 L CA 1.134 55.718 54.840 -0.427 0.000 0.747 119 L CB -0.448 41.145 42.059 -0.775 0.000 0.896 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 I N -0.698 119.608 120.570 -0.441 0.000 2.333 120 I HA -0.198 4.052 4.170 0.133 0.000 0.246 120 I C 2.731 178.718 176.117 -0.218 0.000 1.106 120 I CA 1.539 62.591 61.300 -0.414 0.000 1.411 120 I CB -0.402 37.322 38.000 -0.461 0.000 1.082 120 I HN 0.237 nan 8.210 nan 0.000 0.420 121 S N -0.133 115.478 115.700 -0.148 0.000 2.425 121 S HA 0.167 4.717 4.470 0.133 0.000 0.225 121 S C 1.906 176.449 174.600 -0.094 0.000 1.024 121 S CA 0.541 58.682 58.200 -0.099 0.000 0.951 121 S CB -0.303 62.855 63.200 -0.071 0.000 0.796 121 S HN 0.564 nan 8.310 nan 0.000 0.498 122 G N 0.717 109.451 108.800 -0.111 0.000 2.143 122 G HA2 -0.208 3.832 3.960 0.133 0.000 0.249 122 G HA3 -0.208 3.832 3.960 0.133 0.000 0.249 122 G C -0.215 174.639 174.900 -0.078 0.000 0.981 122 G CA 0.431 45.476 45.100 -0.093 0.000 0.665 122 G HN 0.653 nan 8.290 nan 0.000 0.528 123 E N -1.533 118.621 120.200 -0.077 0.000 2.433 123 E HA 0.550 4.980 4.350 0.133 0.000 0.273 123 E C -0.726 175.832 176.600 -0.070 0.000 0.950 123 E CA -0.848 55.513 56.400 -0.065 0.000 0.796 123 E CB 1.625 31.295 29.700 -0.049 0.000 1.330 123 E HN 0.135 nan 8.360 nan 0.000 0.455 124 C N 2.074 121.333 119.300 -0.069 0.000 2.176 124 C HA 0.313 4.853 4.460 0.133 0.000 0.329 124 C C 0.910 175.867 174.990 -0.054 0.000 1.113 124 C CA -0.354 58.614 59.018 -0.083 0.000 1.562 124 C CB -1.546 26.126 27.740 -0.114 0.000 2.040 124 C HN 0.509 nan 8.230 nan 0.000 0.460 125 L N 3.104 124.312 121.223 -0.026 0.000 2.965 125 L HA 0.279 4.698 4.340 0.133 0.000 0.254 125 L C 0.283 177.191 176.870 0.064 0.000 1.220 125 L CA 0.190 55.041 54.840 0.019 0.000 1.023 125 L CB -0.395 41.684 42.059 0.034 0.000 1.355 125 L HN 0.572 nan 8.230 nan 0.000 0.545 126 L N -0.043 121.207 121.223 0.045 0.000 2.418 126 L HA 0.397 4.816 4.340 0.133 0.000 0.265 126 L C 0.148 177.167 176.870 0.247 0.000 1.143 126 L CA 0.099 55.023 54.840 0.139 0.000 0.809 126 L CB 1.114 43.237 42.059 0.105 0.000 1.124 126 L HN 0.030 nan 8.230 nan 0.000 0.456 127 T N 0.795 115.553 114.554 0.339 0.000 2.887 127 T HA 0.545 4.975 4.350 0.133 0.000 0.288 127 T C -0.170 174.717 174.700 0.312 0.000 1.021 127 T CA -0.565 61.739 62.100 0.340 0.000 1.000 127 T CB 1.883 70.860 68.868 0.181 0.000 1.034 127 T HN 0.679 nan 8.240 nan 0.000 0.467 128 A N 2.658 125.523 122.820 0.075 0.000 2.450 128 A HA 0.598 4.998 4.320 0.133 0.000 0.255 128 A C 0.666 178.067 177.584 -0.306 0.000 1.096 128 A CA -0.304 51.427 52.037 -0.510 0.000 0.778 128 A CB -0.315 18.259 19.000 -0.709 0.000 1.031 128 A HN 0.895 nan 8.150 nan 0.000 0.494 129 T N -0.749 113.571 114.554 -0.389 0.000 2.906 129 T HA 0.479 4.909 4.350 0.133 0.000 0.295 129 T C -0.720 173.766 174.700 -0.357 0.000 1.061 129 T CA -0.603 61.309 62.100 -0.312 0.000 1.000 129 T CB 1.630 70.280 68.868 -0.363 0.000 1.103 129 T HN 0.419 nan 8.240 nan 0.000 0.486 130 D N 1.898 122.145 120.400 -0.255 0.000 2.713 130 D HA 0.239 4.958 4.640 0.133 0.000 0.229 130 D C 0.823 176.962 176.300 -0.268 0.000 1.136 130 D CA -0.272 53.587 54.000 -0.236 0.000 1.010 130 D CB -0.371 40.337 40.800 -0.153 0.000 1.084 130 D HN 0.709 nan 8.370 nan 0.000 0.495 131 T N -1.127 113.175 114.554 -0.419 0.000 3.415 131 T HA 0.283 4.713 4.350 0.133 0.000 0.282 131 T C 0.038 174.428 174.700 -0.516 0.000 1.007 131 T CA -0.534 61.259 62.100 -0.512 0.000 0.958 131 T CB -0.109 68.218 68.868 -0.901 0.000 1.171 131 T HN -0.065 nan 8.240 nan 0.000 0.500 132 V N 2.299 121.990 119.914 -0.372 0.000 2.370 132 V HA 0.469 4.669 4.120 0.133 0.000 0.279 132 V C 0.281 176.141 176.094 -0.391 0.000 1.029 132 V CA -0.255 61.861 62.300 -0.307 0.000 0.870 132 V CB 0.700 32.421 31.823 -0.170 0.000 0.984 132 V HN 0.779 nan 8.190 nan 0.000 0.451 133 D N 3.406 123.319 120.400 -0.812 0.000 2.778 133 D HA -0.171 4.549 4.640 0.133 0.000 0.246 133 D C -0.903 175.075 176.300 -0.537 0.000 1.107 133 D CA 1.178 54.642 54.000 -0.893 0.000 0.732 133 D CB -0.578 40.072 40.800 -0.249 0.000 1.055 133 D HN 0.505 nan 8.370 nan 0.000 0.429 134 V N 0.147 119.726 119.914 -0.559 0.000 2.777 134 V HA 0.828 5.028 4.120 0.133 0.000 0.306 134 V C -0.786 175.180 176.094 -0.214 0.000 1.112 134 V CA -0.024 62.105 62.300 -0.287 0.000 0.917 134 V CB 1.848 33.547 31.823 -0.208 0.000 1.018 134 V HN 0.615 nan 8.190 nan 0.000 0.426 135 A N 8.138 130.877 122.820 -0.137 0.000 2.289 135 A HA 0.926 5.326 4.320 0.133 0.000 0.298 135 A C -0.385 177.142 177.584 -0.095 0.000 1.208 135 A CA -0.443 51.540 52.037 -0.090 0.000 0.845 135 A CB 0.607 19.565 19.000 -0.070 0.000 1.125 135 A HN 0.933 nan 8.150 nan 0.000 0.517 136 M N 3.802 123.335 119.600 -0.112 0.000 2.658 136 M HA 0.494 5.054 4.480 0.133 0.000 0.295 136 M C -2.525 173.649 176.300 -0.210 0.000 1.248 136 M CA -1.914 53.301 55.300 -0.142 0.000 0.843 136 M CB 2.777 35.301 32.600 -0.128 0.000 1.749 136 M HN 0.455 nan 8.290 nan 0.000 0.464 137 P HA 0.501 nan 4.420 nan 0.000 0.306 137 P C -1.402 175.685 177.300 -0.355 0.000 1.309 137 P CA -0.476 62.484 63.100 -0.233 0.000 0.759 137 P CB 0.975 32.581 31.700 -0.156 0.000 1.314 138 L N 0.727 121.704 121.223 -0.411 0.000 2.362 138 L HA 0.413 4.833 4.340 0.133 0.000 0.275 138 L C 0.111 176.636 176.870 -0.574 0.000 0.998 138 L CA -0.703 53.762 54.840 -0.626 0.000 0.820 138 L CB 1.457 42.943 42.059 -0.955 0.000 1.270 138 L HN 0.194 nan 8.230 nan 0.000 0.415 139 N N 3.366 121.767 118.700 -0.499 0.000 2.589 139 N HA 0.311 5.131 4.740 0.133 0.000 0.232 139 N C -0.670 174.636 175.510 -0.339 0.000 1.015 139 N CA -0.200 52.661 53.050 -0.315 0.000 0.931 139 N CB 0.597 38.941 38.487 -0.238 0.000 1.150 139 N HN 0.278 nan 8.380 nan 0.000 0.512 140 F N 0.712 120.548 119.950 -0.190 0.000 2.518 140 F HA 0.071 4.681 4.527 0.140 0.000 0.359 140 F C 2.000 177.728 175.800 -0.120 0.000 1.118 140 F CA -0.225 57.665 58.000 -0.184 0.000 1.287 140 F CB 0.451 39.313 39.000 -0.229 0.000 1.132 140 F HN 0.238 nan 8.300 nan 0.000 0.587 141 T N -1.160 113.445 114.554 0.085 0.000 2.893 141 T HA 0.480 4.910 4.350 0.133 0.000 0.279 141 T C 1.148 175.902 174.700 0.092 0.000 0.991 141 T CA -0.339 61.795 62.100 0.055 0.000 0.950 141 T CB 1.280 70.164 68.868 0.026 0.000 1.223 141 T HN 0.653 nan 8.240 nan 0.000 0.585 142 G N -1.314 107.542 108.800 0.093 0.000 3.026 142 G HA2 0.338 4.378 3.960 0.133 0.000 0.208 142 G HA3 0.338 4.378 3.960 0.133 0.000 0.208 142 G C 1.042 176.064 174.900 0.203 0.000 1.169 142 G CA 0.089 45.260 45.100 0.119 0.000 0.788 142 G HN 0.989 nan 8.290 nan 0.000 0.533 143 G N 0.223 109.126 108.800 0.172 0.000 2.887 143 G HA2 0.080 4.119 3.960 0.133 0.000 0.211 143 G HA3 0.080 4.119 3.960 0.133 0.000 0.211 143 G C 1.567 176.462 174.900 -0.009 0.000 1.152 143 G CA 0.733 45.928 45.100 0.158 0.000 0.769 143 G HN 0.561 nan 8.290 nan 0.000 0.541 144 Q N 0.679 120.527 119.800 0.080 0.000 2.311 144 Q HA 0.178 4.598 4.340 0.133 0.000 0.203 144 Q C 2.019 178.058 176.000 0.065 0.000 0.954 144 Q CA 0.604 56.460 55.803 0.088 0.000 0.885 144 Q CB -0.615 28.215 28.738 0.152 0.000 0.963 144 Q HN 0.400 nan 8.270 nan 0.000 0.471 145 L N 0.915 122.216 121.223 0.131 0.000 2.021 145 L HA -0.213 4.207 4.340 0.133 0.000 0.215 145 L C 2.027 179.033 176.870 0.227 0.000 1.074 145 L CA 1.889 56.826 54.840 0.162 0.000 0.760 145 L CB -0.977 41.202 42.059 0.201 0.000 0.889 145 L HN 0.589 nan 8.230 nan 0.000 0.433 146 H N -1.591 117.524 119.070 0.075 0.000 2.592 146 H HA 0.273 4.909 4.556 0.134 0.000 0.279 146 H C 0.873 176.270 175.328 0.115 0.000 1.089 146 H CA -0.027 56.075 56.048 0.091 0.000 1.150 146 H CB -0.769 29.048 29.762 0.092 0.000 1.575 146 H HN 0.238 nan 8.280 nan 0.000 0.547 147 S N 0.837 116.462 115.700 -0.125 0.000 2.587 147 S HA 0.142 4.692 4.470 0.133 0.000 0.260 147 S C 1.255 175.871 174.600 0.028 0.000 1.353 147 S CA -0.508 57.643 58.200 -0.082 0.000 0.995 147 S CB 1.797 64.999 63.200 0.004 0.000 0.912 147 S HN 0.455 nan 8.310 nan 0.000 0.568 148 R N 0.013 120.539 120.500 0.043 0.000 2.105 148 R HA 0.142 4.561 4.340 0.133 0.000 0.214 148 R C 2.439 178.553 176.300 -0.310 0.000 1.091 148 R CA 0.744 56.908 56.100 0.106 0.000 1.007 148 R CB -0.415 30.116 30.300 0.385 0.000 0.912 148 R HN 0.742 nan 8.270 nan 0.000 0.450 149 M N 0.436 119.595 119.600 -0.736 0.000 2.082 149 M HA -0.174 4.386 4.480 0.133 0.000 0.258 149 M C 0.683 176.352 176.300 -1.051 0.000 1.069 149 M CA 2.000 56.339 55.300 -1.602 0.000 1.102 149 M CB 0.062 32.009 32.600 -1.088 0.000 1.336 149 M HN 0.070 nan 8.290 nan 0.000 0.404 150 F N -0.794 118.944 119.950 -0.353 0.000 2.660 150 F HA 0.131 4.735 4.527 0.129 0.000 0.302 150 F C 2.131 177.939 175.800 0.014 0.000 1.103 150 F CA -0.096 57.718 58.000 -0.310 0.000 1.340 150 F CB -0.380 38.336 39.000 -0.473 0.000 1.048 150 F HN 0.295 nan 8.300 nan 0.000 0.551 151 Q N 1.260 121.159 119.800 0.164 0.000 2.152 151 Q HA -0.245 4.175 4.340 0.133 0.000 0.206 151 Q C 0.968 177.123 176.000 0.257 0.000 0.985 151 Q CA 1.980 57.901 55.803 0.198 0.000 0.863 151 Q CB -0.197 28.653 28.738 0.186 0.000 0.904 151 Q HN 0.532 nan 8.270 nan 0.000 0.422 152 N N -1.047 117.869 118.700 0.359 0.000 2.270 152 N HA 0.087 4.907 4.740 0.133 0.000 0.198 152 N C -0.904 174.816 175.510 0.350 0.000 1.117 152 N CA -0.588 52.670 53.050 0.347 0.000 0.845 152 N CB 0.377 39.071 38.487 0.345 0.000 0.980 152 N HN 0.015 nan 8.380 nan 0.000 0.486 153 F N 2.002 122.004 119.950 0.088 0.000 2.484 153 F HA 0.225 4.833 4.527 0.135 0.000 0.360 153 F C -1.791 173.914 175.800 -0.158 0.000 1.101 153 F CA -2.276 55.634 58.000 -0.150 0.000 1.251 153 F CB 0.324 39.329 39.000 0.008 0.000 1.132 153 F HN -0.140 nan 8.300 nan 0.000 0.570 154 P HA 0.089 nan 4.420 nan 0.000 0.271 154 P C 0.682 177.975 177.300 -0.011 0.000 1.216 154 P CA 0.110 63.177 63.100 -0.055 0.000 0.776 154 P CB 0.646 32.288 31.700 -0.096 0.000 0.881 155 T N 1.089 115.636 114.554 -0.011 0.000 2.699 155 T HA -0.237 4.193 4.350 0.133 0.000 0.268 155 T C 1.511 176.181 174.700 -0.050 0.000 1.036 155 T CA 1.680 63.755 62.100 -0.043 0.000 1.147 155 T CB -0.488 68.355 68.868 -0.042 0.000 0.862 155 T HN 0.621 nan 8.240 nan 0.000 0.446 156 E N 0.385 120.569 120.200 -0.028 0.000 2.130 156 E HA -0.188 4.241 4.350 0.133 0.000 0.196 156 E C 2.171 178.766 176.600 -0.008 0.000 0.998 156 E CA 1.045 57.433 56.400 -0.019 0.000 0.806 156 E CB -0.217 29.479 29.700 -0.007 0.000 0.738 156 E HN 0.346 nan 8.360 nan 0.000 0.459 157 L N 0.806 122.030 121.223 0.001 0.000 2.072 157 L HA -0.087 4.333 4.340 0.133 0.000 0.205 157 L C 2.217 179.139 176.870 0.086 0.000 1.079 157 L CA 1.394 56.266 54.840 0.053 0.000 0.752 157 L CB -0.357 41.721 42.059 0.031 0.000 0.906 157 L HN 0.227 nan 8.230 nan 0.000 0.436 158 L N -1.301 119.936 121.223 0.023 0.000 2.046 158 L HA -0.239 4.181 4.340 0.133 0.000 0.208 158 L C 2.506 179.284 176.870 -0.153 0.000 1.077 158 L CA 1.212 55.960 54.840 -0.154 0.000 0.747 158 L CB -0.598 41.200 42.059 -0.434 0.000 0.896 158 L HN 0.295 nan 8.230 nan 0.000 0.432 159 L N -1.045 120.108 121.223 -0.117 0.000 2.046 159 L HA -0.223 4.197 4.340 0.133 0.000 0.208 159 L C 2.851 179.710 176.870 -0.018 0.000 1.077 159 L CA 1.327 56.119 54.840 -0.079 0.000 0.747 159 L CB -0.544 41.477 42.059 -0.064 0.000 0.896 159 L HN 0.246 nan 8.230 nan 0.000 0.432 160 S N 0.093 115.796 115.700 0.004 0.000 2.368 160 S HA -0.131 4.419 4.470 0.133 0.000 0.225 160 S C 1.997 176.614 174.600 0.028 0.000 1.030 160 S CA 1.059 59.271 58.200 0.020 0.000 0.999 160 S CB -0.175 63.046 63.200 0.035 0.000 0.844 160 S HN 0.305 nan 8.310 nan 0.000 0.459 161 L N 0.936 122.197 121.223 0.064 0.000 2.191 161 L HA -0.034 4.386 4.340 0.133 0.000 0.212 161 L C 2.720 179.612 176.870 0.035 0.000 1.103 161 L CA 1.065 55.937 54.840 0.054 0.000 0.769 161 L CB -0.494 41.648 42.059 0.139 0.000 0.908 161 L HN 0.421 nan 8.230 nan 0.000 0.438 162 A N -0.710 122.184 122.820 0.124 0.000 2.119 162 A HA -0.044 4.356 4.320 0.133 0.000 0.217 162 A C 1.962 179.542 177.584 -0.007 0.000 1.153 162 A CA 1.577 53.675 52.037 0.101 0.000 0.692 162 A CB -0.246 18.837 19.000 0.139 0.000 0.799 162 A HN 0.356 nan 8.150 nan 0.000 0.458 163 V N -4.856 115.047 119.914 -0.018 0.000 3.431 163 V HA 0.262 4.462 4.120 0.133 0.000 0.255 163 V C -0.039 176.030 176.094 -0.042 0.000 1.403 163 V CA -0.273 62.007 62.300 -0.034 0.000 1.101 163 V CB -0.151 31.658 31.823 -0.022 0.000 0.891 163 V HN 0.166 nan 8.190 nan 0.000 0.446 164 E N 3.472 123.649 120.200 -0.037 0.000 2.277 164 E HA 0.373 4.803 4.350 0.133 0.000 0.274 164 E C -2.624 173.938 176.600 -0.063 0.000 1.022 164 E CA -2.631 53.747 56.400 -0.037 0.000 0.853 164 E CB 0.949 30.641 29.700 -0.014 0.000 1.086 164 E HN 0.287 nan 8.360 nan 0.000 0.397 165 P HA 0.124 nan 4.420 nan 0.000 0.237 165 P C 0.193 177.450 177.300 -0.071 0.000 1.788 165 P CA 0.229 63.282 63.100 -0.078 0.000 1.061 165 P CB -0.149 31.513 31.700 -0.062 0.000 1.967 166 L N 0.965 122.133 121.223 -0.092 0.000 2.590 166 L HA 0.131 4.551 4.340 0.133 0.000 0.227 166 L C 1.246 178.070 176.870 -0.076 0.000 1.099 166 L CA 0.391 55.194 54.840 -0.062 0.000 0.872 166 L CB -0.085 41.957 42.059 -0.029 0.000 1.088 166 L HN 0.217 nan 8.230 nan 0.000 0.479 167 T N -1.230 113.215 114.554 -0.182 0.000 2.771 167 T HA 0.678 5.108 4.350 0.133 0.000 0.281 167 T C 0.003 174.739 174.700 0.059 0.000 0.982 167 T CA -0.655 61.347 62.100 -0.162 0.000 0.978 167 T CB 2.031 70.389 68.868 -0.851 0.000 0.930 167 T HN 0.101 nan 8.240 nan 0.000 0.447 168 A N 4.453 127.440 122.820 0.278 0.000 2.396 168 A HA 0.370 4.770 4.320 0.133 0.000 0.279 168 A C 0.410 178.261 177.584 0.445 0.000 1.165 168 A CA -0.665 51.572 52.037 0.334 0.000 0.824 168 A CB -0.252 19.019 19.000 0.452 0.000 1.100 168 A HN 0.905 nan 8.150 nan 0.000 0.516 169 N N 1.974 120.774 118.700 0.166 0.000 2.424 169 N HA 0.509 5.329 4.740 0.133 0.000 0.271 169 N C -1.699 173.735 175.510 -0.126 0.000 0.985 169 N CA 0.065 53.251 53.050 0.227 0.000 0.921 169 N CB 1.140 39.714 38.487 0.146 0.000 1.149 169 N HN 0.542 nan 8.380 nan 0.000 0.492 170 F N 1.640 121.816 119.950 0.375 0.000 2.627 170 F HA 0.179 4.783 4.527 0.128 0.000 0.344 170 F C -0.403 175.555 175.800 0.263 0.000 1.505 170 F CA -0.749 57.367 58.000 0.195 0.000 1.111 170 F CB 0.237 39.295 39.000 0.097 0.000 1.585 170 F HN 0.478 nan 8.300 nan 0.000 0.582 171 H N -2.394 116.735 119.070 0.099 0.000 2.771 171 H HA 0.531 5.158 4.556 0.119 0.000 0.361 171 H C 0.008 175.282 175.328 -0.090 0.000 1.108 171 H CA -1.081 54.999 56.048 0.053 0.000 1.201 171 H CB 1.643 31.416 29.762 0.017 0.000 1.681 171 H HN 0.045 nan 8.280 nan 0.000 0.534 172 K N 1.779 122.127 120.400 -0.087 0.000 2.305 172 K HA 0.056 4.456 4.320 0.133 0.000 0.199 172 K C -0.658 175.543 176.600 -0.665 0.000 1.047 172 K CA 0.661 56.695 56.287 -0.421 0.000 0.976 172 K CB 0.339 32.577 32.500 -0.436 0.000 0.765 172 K HN 0.466 nan 8.250 nan 0.000 0.474 173 W N 0.016 121.312 121.300 -0.007 0.000 2.799 173 W HA 0.396 5.106 4.660 0.085 0.000 0.349 173 W C -0.326 176.225 176.519 0.054 0.000 1.100 173 W CA -0.636 56.710 57.345 0.003 0.000 1.174 173 W CB 1.658 31.132 29.460 0.024 0.000 1.427 173 W HN -0.324 nan 8.180 nan 0.000 0.547 174 S N 1.076 116.910 115.700 0.223 0.000 2.638 174 S HA 0.539 5.089 4.470 0.133 0.000 0.274 174 S C -1.960 172.759 174.600 0.198 0.000 1.157 174 S CA -0.826 57.420 58.200 0.078 0.000 0.826 174 S CB 1.639 64.635 63.200 -0.340 0.000 1.139 174 S HN 0.370 nan 8.310 nan 0.000 0.474 175 L N 3.351 124.736 121.223 0.270 0.000 2.272 175 L HA 0.523 4.943 4.340 0.133 0.000 0.284 175 L C 0.330 177.381 176.870 0.301 0.000 1.045 175 L CA -0.150 54.865 54.840 0.292 0.000 0.842 175 L CB 0.288 42.556 42.059 0.347 0.000 1.224 175 L HN 0.771 nan 8.230 nan 0.000 0.430 176 S N 3.222 119.076 115.700 0.256 0.000 2.573 176 S HA 0.131 4.680 4.470 0.133 0.000 0.277 176 S C 1.368 176.104 174.600 0.225 0.000 1.346 176 S CA -0.290 58.056 58.200 0.243 0.000 1.034 176 S CB 1.103 64.416 63.200 0.187 0.000 0.879 176 S HN 0.464 nan 8.310 nan 0.000 0.528 177 V N 2.811 122.830 119.914 0.175 0.000 2.407 177 V HA -0.169 4.031 4.120 0.133 0.000 0.248 177 V C 2.694 178.913 176.094 0.208 0.000 1.055 177 V CA 2.240 64.637 62.300 0.160 0.000 1.049 177 V CB -1.113 30.759 31.823 0.081 0.000 0.662 177 V HN 1.040 nan 8.190 nan 0.000 0.455 178 K N 0.535 121.030 120.400 0.158 0.000 2.001 178 K HA -0.249 4.150 4.320 0.133 0.000 0.214 178 K C 2.030 178.717 176.600 0.145 0.000 1.050 178 K CA 2.115 58.482 56.287 0.134 0.000 0.934 178 K CB -0.272 32.291 32.500 0.103 0.000 0.718 178 K HN 0.430 nan 8.250 nan 0.000 0.443 179 N N 0.125 118.917 118.700 0.154 0.000 2.289 179 N HA -0.159 4.661 4.740 0.133 0.000 0.184 179 N C 1.626 177.228 175.510 0.153 0.000 1.016 179 N CA 0.956 54.085 53.050 0.132 0.000 0.872 179 N CB -0.291 38.272 38.487 0.127 0.000 0.973 179 N HN 0.226 nan 8.380 nan 0.000 0.433 180 F N 2.304 122.302 119.950 0.079 0.000 2.084 180 F HA -0.182 4.404 4.527 0.099 0.000 0.296 180 F C 2.593 178.444 175.800 0.086 0.000 1.111 180 F CA 1.867 59.917 58.000 0.083 0.000 1.224 180 F CB -0.806 38.251 39.000 0.095 0.000 0.991 180 F HN 0.054 nan 8.300 nan 0.000 0.471 181 T N -1.401 113.270 114.554 0.195 0.000 2.881 181 T HA -0.220 4.210 4.350 0.133 0.000 0.270 181 T C 1.807 176.501 174.700 -0.010 0.000 1.068 181 T CA 1.629 63.780 62.100 0.084 0.000 1.131 181 T CB -0.640 68.331 68.868 0.171 0.000 0.871 181 T HN 0.408 nan 8.240 nan 0.000 0.479 182 M N 1.115 120.719 119.600 0.007 0.000 2.618 182 M HA 0.183 4.743 4.480 0.133 0.000 0.240 182 M C 0.808 177.082 176.300 -0.042 0.000 1.123 182 M CA 0.179 55.477 55.300 -0.004 0.000 1.060 182 M CB -0.090 32.522 32.600 0.021 0.000 1.535 182 M HN 0.218 nan 8.290 nan 0.000 0.507 183 N N 1.250 119.889 118.700 -0.101 0.000 2.469 183 N HA 0.062 4.882 4.740 0.133 0.000 0.253 183 N C 0.309 175.724 175.510 -0.158 0.000 0.970 183 N CA 0.065 53.044 53.050 -0.118 0.000 0.940 183 N CB 1.122 39.537 38.487 -0.121 0.000 1.128 183 N HN 0.062 nan 8.380 nan 0.000 0.503 184 E N 3.342 123.487 120.200 -0.092 0.000 2.058 184 E HA -0.186 4.244 4.350 0.133 0.000 0.194 184 E C 1.078 177.640 176.600 -0.062 0.000 0.997 184 E CA 1.406 57.764 56.400 -0.070 0.000 0.801 184 E CB 0.183 29.861 29.700 -0.037 0.000 0.746 184 E HN 0.642 nan 8.360 nan 0.000 0.450 185 K N 0.490 120.857 120.400 -0.055 0.000 2.026 185 K HA -0.074 4.326 4.320 0.133 0.000 0.208 185 K C 2.446 179.042 176.600 -0.006 0.000 1.048 185 K CA 0.905 57.175 56.287 -0.027 0.000 0.929 185 K CB -0.220 32.251 32.500 -0.049 0.000 0.713 185 K HN 0.079 nan 8.250 nan 0.000 0.439 186 L N 0.991 122.170 121.223 -0.073 0.000 2.056 186 L HA -0.181 4.238 4.340 0.133 0.000 0.207 186 L C 2.615 179.409 176.870 -0.127 0.000 1.078 186 L CA 1.235 56.062 54.840 -0.020 0.000 0.749 186 L CB -0.332 41.612 42.059 -0.192 0.000 0.901 186 L HN 0.168 nan 8.230 nan 0.000 0.433 187 K N 0.644 120.796 120.400 -0.414 0.000 2.097 187 K HA -0.250 4.150 4.320 0.133 0.000 0.206 187 K C 2.223 178.917 176.600 0.156 0.000 1.049 187 K CA 1.558 57.699 56.287 -0.243 0.000 0.933 187 K CB 0.034 32.402 32.500 -0.219 0.000 0.717 187 K HN 0.094 nan 8.250 nan 0.000 0.442 188 K N -0.707 119.762 120.400 0.115 0.000 2.167 188 K HA -0.101 4.299 4.320 0.133 0.000 0.203 188 K C 1.857 178.616 176.600 0.265 0.000 1.052 188 K CA 0.837 57.211 56.287 0.145 0.000 0.956 188 K CB -0.053 32.493 32.500 0.077 0.000 0.735 188 K HN 0.133 nan 8.250 nan 0.000 0.451 189 F N 0.188 120.190 119.950 0.087 0.000 2.179 189 F HA 0.198 4.807 4.527 0.137 0.000 0.292 189 F C 0.096 175.807 175.800 -0.148 0.000 1.089 189 F CA 0.502 58.453 58.000 -0.081 0.000 1.295 189 F CB 0.327 39.094 39.000 -0.389 0.000 1.041 189 F HN -0.197 nan 8.300 nan 0.000 0.487 190 F N 0.609 120.799 119.950 0.399 0.000 2.422 190 F HA 0.260 4.878 4.527 0.153 0.000 0.333 190 F C -0.057 175.646 175.800 -0.161 0.000 1.095 190 F CA -1.015 57.061 58.000 0.126 0.000 1.038 190 F CB 0.714 39.903 39.000 0.316 0.000 1.156 190 F HN -0.219 nan 8.300 nan 0.000 0.483 191 N N 2.222 120.684 118.700 -0.396 0.000 2.501 191 N HA 0.247 5.066 4.740 0.133 0.000 0.245 191 N C -1.276 174.141 175.510 -0.157 0.000 0.974 191 N CA -0.327 52.404 53.050 -0.531 0.000 0.941 191 N CB 1.015 38.973 38.487 -0.881 0.000 1.122 191 N HN 0.302 nan 8.380 nan 0.000 0.507 192 V N 5.556 125.402 119.914 -0.112 0.000 2.485 192 V HA 0.045 4.245 4.120 0.133 0.000 0.287 192 V C 1.587 177.640 176.094 -0.069 0.000 1.022 192 V CA 0.162 62.354 62.300 -0.180 0.000 1.067 192 V CB 0.493 32.118 31.823 -0.330 0.000 0.967 192 V HN 0.659 nan 8.190 nan 0.000 0.479 193 L N 3.887 125.095 121.223 -0.024 0.000 2.357 193 L HA 0.210 4.630 4.340 0.133 0.000 0.211 193 L C 0.999 177.865 176.870 -0.006 0.000 1.075 193 L CA 0.706 55.586 54.840 0.066 0.000 0.830 193 L CB 0.188 42.386 42.059 0.231 0.000 0.996 193 L HN 0.847 nan 8.230 nan 0.000 0.467 194 T N -2.472 112.020 114.554 -0.103 0.000 2.894 194 T HA 0.574 5.004 4.350 0.133 0.000 0.309 194 T C -0.391 174.157 174.700 -0.252 0.000 1.208 194 T CA -0.453 61.481 62.100 -0.277 0.000 1.016 194 T CB 2.542 71.120 68.868 -0.485 0.000 1.192 194 T HN 0.084 nan 8.240 nan 0.000 0.491 195 T N -0.142 114.222 114.554 -0.318 0.000 2.864 195 T HA 0.835 5.265 4.350 0.133 0.000 0.289 195 T C -0.890 173.510 174.700 -0.499 0.000 1.082 195 T CA -0.849 61.032 62.100 -0.366 0.000 1.009 195 T CB 1.720 70.421 68.868 -0.278 0.000 1.234 195 T HN 0.853 nan 8.240 nan 0.000 0.526 196 N N -1.507 116.736 118.700 -0.762 0.000 2.934 196 N HA 0.703 5.522 4.740 0.133 0.000 0.253 196 N C -1.756 173.246 175.510 -0.847 0.000 1.466 196 N CA -0.835 51.734 53.050 -0.802 0.000 0.858 196 N CB 2.625 40.585 38.487 -0.878 0.000 1.459 196 N HN 0.843 nan 8.380 nan 0.000 0.532 197 T N -0.393 113.906 114.554 -0.424 0.000 2.909 197 T HA 0.256 4.685 4.350 0.133 0.000 0.299 197 T C -0.791 173.942 174.700 0.054 0.000 1.073 197 T CA -0.622 61.394 62.100 -0.139 0.000 0.999 197 T CB 1.346 70.154 68.868 -0.100 0.000 1.098 197 T HN 0.702 nan 8.240 nan 0.000 0.477 198 D N -0.310 120.184 120.400 0.157 0.000 2.368 198 D HA 0.287 5.006 4.640 0.133 0.000 0.218 198 D C 1.403 177.713 176.300 0.018 0.000 1.112 198 D CA 0.339 54.396 54.000 0.096 0.000 0.834 198 D CB 0.008 40.854 40.800 0.076 0.000 0.953 198 D HN 0.925 nan 8.370 nan 0.000 0.505 199 G N 0.672 109.478 108.800 0.010 0.000 2.307 199 G HA2 -0.283 3.757 3.960 0.133 0.000 0.210 199 G HA3 -0.283 3.757 3.960 0.133 0.000 0.210 199 G C 1.144 176.042 174.900 -0.003 0.000 1.005 199 G CA 0.262 45.356 45.100 -0.010 0.000 0.634 199 G HN 0.409 nan 8.290 nan 0.000 0.496 200 K N -0.966 119.441 120.400 0.011 0.000 2.485 200 K HA 0.410 4.809 4.320 0.133 0.000 0.200 200 K C -0.066 176.555 176.600 0.035 0.000 1.352 200 K CA 0.234 56.529 56.287 0.014 0.000 0.953 200 K CB 0.945 33.448 32.500 0.004 0.000 1.387 200 K HN 0.257 nan 8.250 nan 0.000 0.512 201 I N 2.074 122.685 120.570 0.067 0.000 2.354 201 I HA 0.150 4.400 4.170 0.133 0.000 0.292 201 I C -0.357 175.857 176.117 0.162 0.000 0.989 201 I CA -0.551 60.816 61.300 0.111 0.000 1.188 201 I CB 1.614 39.692 38.000 0.129 0.000 1.342 201 I HN 0.024 nan 8.210 nan 0.000 0.457 202 E N 6.674 126.935 120.200 0.101 0.000 2.200 202 E HA 0.492 4.921 4.350 0.133 0.000 0.283 202 E C -1.365 175.294 176.600 0.098 0.000 1.015 202 E CA -0.450 55.956 56.400 0.010 0.000 0.819 202 E CB 0.798 30.477 29.700 -0.035 0.000 1.081 202 E HN 0.445 nan 8.360 nan 0.000 0.397 203 F N 2.452 122.401 119.950 -0.001 0.000 2.631 203 F HA 0.592 5.203 4.527 0.140 0.000 0.328 203 F C -0.757 175.022 175.800 -0.035 0.000 1.067 203 F CA -1.428 56.579 58.000 0.013 0.000 0.969 203 F CB 0.550 39.578 39.000 0.047 0.000 1.332 203 F HN 0.172 nan 8.300 nan 0.000 0.490 204 I N 1.918 122.606 120.570 0.198 0.000 2.371 204 I HA 0.181 4.431 4.170 0.133 0.000 0.290 204 I C 0.523 176.664 176.117 0.039 0.000 1.028 204 I CA -0.117 61.205 61.300 0.037 0.000 1.345 204 I CB 1.622 39.665 38.000 0.072 0.000 1.407 204 I HN 0.888 nan 8.210 nan 0.000 0.501 205 S N 2.208 117.848 115.700 -0.100 0.000 2.524 205 S HA 0.200 4.750 4.470 0.133 0.000 0.222 205 S C 0.532 175.140 174.600 0.015 0.000 1.040 205 S CA -0.130 58.030 58.200 -0.067 0.000 0.915 205 S CB 0.491 63.655 63.200 -0.060 0.000 0.831 205 S HN 0.636 nan 8.310 nan 0.000 0.492 206 T N 3.006 117.588 114.554 0.047 0.000 3.032 206 T HA 0.671 5.101 4.350 0.133 0.000 0.312 206 T C -0.836 173.896 174.700 0.053 0.000 1.078 206 T CA -0.694 61.479 62.100 0.121 0.000 1.028 206 T CB 1.792 70.827 68.868 0.279 0.000 1.091 206 T HN 0.513 nan 8.240 nan 0.000 0.457 207 M N 1.293 120.899 119.600 0.009 0.000 2.578 207 M HA 0.816 5.375 4.480 0.133 0.000 0.276 207 M C -1.912 174.372 176.300 -0.028 0.000 1.245 207 M CA -0.948 54.312 55.300 -0.066 0.000 0.871 207 M CB 2.861 35.321 32.600 -0.233 0.000 1.722 207 M HN 0.625 nan 8.290 nan 0.000 0.473 208 E N 0.701 120.942 120.200 0.068 0.000 2.390 208 E HA 0.698 5.127 4.350 0.133 0.000 0.277 208 E C -0.707 175.894 176.600 0.002 0.000 0.939 208 E CA -1.285 55.155 56.400 0.067 0.000 0.769 208 E CB 1.982 31.757 29.700 0.125 0.000 1.251 208 E HN 0.963 nan 8.360 nan 0.000 0.450 209 G N 0.973 109.648 108.800 -0.207 0.000 2.441 209 G HA2 0.061 4.101 3.960 0.133 0.000 0.243 209 G HA3 0.061 4.101 3.960 0.133 0.000 0.243 209 G C -0.296 174.345 174.900 -0.431 0.000 1.281 209 G CA -0.285 44.461 45.100 -0.589 0.000 0.854 209 G HN 0.599 nan 8.290 nan 0.000 0.560 210 Y N 0.857 120.937 120.300 -0.365 0.000 2.200 210 Y HA -0.081 4.550 4.550 0.134 0.000 0.290 210 Y C 2.732 178.498 175.900 -0.224 0.000 1.137 210 Y CA 1.886 59.871 58.100 -0.192 0.000 1.163 210 Y CB 0.219 38.599 38.460 -0.133 0.000 0.988 210 Y HN 0.584 nan 8.280 nan 0.000 0.518 211 K N -1.261 118.999 120.400 -0.234 0.000 2.286 211 K HA 0.055 4.454 4.320 0.133 0.000 0.203 211 K C -0.582 175.542 176.600 -0.792 0.000 1.078 211 K CA 0.101 56.152 56.287 -0.394 0.000 0.957 211 K CB 0.015 32.245 32.500 -0.449 0.000 1.018 211 K HN 0.022 nan 8.250 nan 0.000 0.484 212 Y N 2.171 121.985 120.300 -0.810 0.000 2.299 212 Y HA 0.220 4.850 4.550 0.135 0.000 0.326 212 Y C -2.034 173.463 175.900 -0.671 0.000 1.164 212 Y CA -2.627 54.900 58.100 -0.954 0.000 1.234 212 Y CB 0.753 38.832 38.460 -0.636 0.000 1.219 212 Y HN 0.149 nan 8.280 nan 0.000 0.497 213 P HA 0.054 nan 4.420 nan 0.000 0.230 213 P C -0.911 176.158 177.300 -0.386 0.000 1.791 213 P CA 0.354 63.237 63.100 -0.361 0.000 1.020 213 P CB -0.169 31.299 31.700 -0.386 0.000 1.977 214 V N 3.594 123.162 119.914 -0.576 0.000 2.409 214 V HA 0.362 4.561 4.120 0.133 0.000 0.291 214 V C -0.451 175.338 176.094 -0.508 0.000 1.020 214 V CA -0.571 61.580 62.300 -0.249 0.000 0.848 214 V CB 0.931 32.886 31.823 0.220 0.000 0.990 214 V HN 0.203 nan 8.190 nan 0.000 0.430 215 Y N 2.097 122.376 120.300 -0.036 0.000 2.485 215 Y HA 0.863 5.492 4.550 0.132 0.000 0.345 215 Y C 0.602 176.069 175.900 -0.722 0.000 0.998 215 Y CA -0.865 57.037 58.100 -0.331 0.000 1.059 215 Y CB 2.593 40.807 38.460 -0.411 0.000 1.234 215 Y HN 0.704 nan 8.280 nan 0.000 0.461 216 G N 0.565 109.041 108.800 -0.540 0.000 2.719 216 G HA2 0.583 4.623 3.960 0.133 0.000 0.298 216 G HA3 0.583 4.623 3.960 0.133 0.000 0.298 216 G C -1.887 172.868 174.900 -0.241 0.000 1.411 216 G CA -0.942 43.880 45.100 -0.462 0.000 0.991 216 G HN 0.781 nan 8.290 nan 0.000 0.509 217 V N 0.325 120.044 119.914 -0.326 0.000 2.638 217 V HA 0.616 4.816 4.120 0.133 0.000 0.306 217 V C 0.636 176.369 176.094 -0.602 0.000 1.052 217 V CA -0.871 61.137 62.300 -0.487 0.000 0.885 217 V CB 1.798 33.094 31.823 -0.878 0.000 0.999 217 V HN 0.702 nan 8.190 nan 0.000 0.424 218 Q N 3.995 123.326 119.800 -0.782 0.000 2.389 218 Q HA 0.149 4.569 4.340 0.133 0.000 0.204 218 Q C 0.499 176.232 176.000 -0.445 0.000 0.944 218 Q CA 0.838 56.123 55.803 -0.864 0.000 0.908 218 Q CB 0.238 28.365 28.738 -1.017 0.000 1.002 218 Q HN 0.854 nan 8.270 nan 0.000 0.493 219 W N -0.697 120.415 121.300 -0.315 0.000 2.367 219 W HA 0.447 5.181 4.660 0.123 0.000 0.369 219 W C -0.526 175.913 176.519 -0.134 0.000 1.276 219 W CA -0.719 56.555 57.345 -0.119 0.000 1.415 219 W CB -0.176 29.287 29.460 0.005 0.000 1.306 219 W HN -0.054 nan 8.180 nan 0.000 0.669 220 H N 2.235 121.495 119.070 0.316 0.000 2.700 220 H HA 0.138 4.776 4.556 0.137 0.000 0.269 220 H C -1.456 173.945 175.328 0.123 0.000 1.222 220 H CA -1.470 54.655 56.048 0.128 0.000 1.254 220 H CB 1.092 30.947 29.762 0.156 0.000 1.413 220 H HN 0.093 nan 8.280 nan 0.000 0.507 221 P HA -0.175 nan 4.420 nan 0.000 0.218 221 P C 1.379 178.684 177.300 0.009 0.000 1.149 221 P CA 1.002 64.181 63.100 0.131 0.000 0.817 221 P CB 0.462 32.159 31.700 -0.004 0.000 0.785 222 E N 1.555 121.580 120.200 -0.291 0.000 2.409 222 E HA -0.159 4.271 4.350 0.133 0.000 0.198 222 E C 1.445 178.046 176.600 0.002 0.000 1.024 222 E CA 0.985 57.262 56.400 -0.205 0.000 0.861 222 E CB -0.576 28.807 29.700 -0.527 0.000 0.788 222 E HN 0.277 nan 8.360 nan 0.000 0.521 223 K N 0.473 120.859 120.400 -0.023 0.000 2.228 223 K HA 0.126 4.526 4.320 0.133 0.000 0.202 223 K C 2.194 178.725 176.600 -0.114 0.000 1.051 223 K CA 0.773 57.021 56.287 -0.064 0.000 0.960 223 K CB -0.030 32.413 32.500 -0.095 0.000 0.743 223 K HN 0.184 nan 8.250 nan 0.000 0.458 224 A N 2.258 125.039 122.820 -0.066 0.000 1.883 224 A HA -0.109 4.291 4.320 0.133 0.000 0.217 224 A C -0.578 176.944 177.584 -0.104 0.000 1.186 224 A CA 1.357 53.341 52.037 -0.088 0.000 0.624 224 A CB -1.138 17.883 19.000 0.034 0.000 0.822 224 A HN 0.184 nan 8.150 nan 0.000 0.444 225 P HA 0.106 nan 4.420 nan 0.000 0.238 225 P C 0.307 177.261 177.300 -0.577 0.000 1.183 225 P CA 0.760 63.553 63.100 -0.512 0.000 0.813 225 P CB 0.011 31.168 31.700 -0.905 0.000 0.944 226 Y N -1.346 118.949 120.300 -0.009 0.000 2.430 226 Y HA 0.267 4.896 4.550 0.131 0.000 0.254 226 Y C 0.758 176.586 175.900 -0.121 0.000 1.088 226 Y CA -0.312 57.812 58.100 0.040 0.000 1.267 226 Y CB 0.392 38.914 38.460 0.104 0.000 1.204 226 Y HN -0.237 nan 8.280 nan 0.000 0.515 227 E N 0.156 120.226 120.200 -0.216 0.000 2.113 227 E HA 0.088 4.518 4.350 0.133 0.000 0.273 227 E C -1.139 175.253 176.600 -0.348 0.000 0.924 227 E CA -0.473 55.832 56.400 -0.158 0.000 0.764 227 E CB 0.666 30.308 29.700 -0.097 0.000 1.104 227 E HN 0.413 nan 8.360 nan 0.000 0.406 228 W N 1.843 123.224 121.300 0.134 0.000 3.102 228 W HA 0.180 4.922 4.660 0.137 0.000 0.401 228 W C 0.807 177.385 176.519 0.098 0.000 1.070 228 W CA -0.616 56.791 57.345 0.103 0.000 1.921 228 W CB 0.467 29.931 29.460 0.006 0.000 1.118 228 W HN 0.152 nan 8.180 nan 0.000 0.647 229 K N 1.736 122.233 120.400 0.161 0.000 2.436 229 K HA -0.080 4.319 4.320 0.133 0.000 0.275 229 K C 0.344 177.012 176.600 0.113 0.000 0.999 229 K CA 0.152 56.490 56.287 0.085 0.000 0.980 229 K CB 0.297 32.767 32.500 -0.050 0.000 0.919 229 K HN -0.130 nan 8.250 nan 0.000 0.484 230 N N 4.453 123.216 118.700 0.105 0.000 2.605 230 N HA 0.096 4.916 4.740 0.133 0.000 0.282 230 N C -1.449 174.111 175.510 0.083 0.000 1.206 230 N CA 0.219 53.335 53.050 0.109 0.000 1.074 230 N CB -0.442 38.099 38.487 0.090 0.000 1.434 230 N HN 0.418 nan 8.380 nan 0.000 0.506 231 L N 1.623 122.904 121.223 0.098 0.000 2.409 231 L HA 0.346 4.766 4.340 0.133 0.000 0.272 231 L C 0.575 177.509 176.870 0.106 0.000 0.980 231 L CA -0.868 54.042 54.840 0.117 0.000 0.826 231 L CB 1.992 44.166 42.059 0.191 0.000 1.268 231 L HN 0.219 nan 8.230 nan 0.000 0.407 232 D N 2.467 122.904 120.400 0.060 0.000 2.309 232 D HA -0.103 4.617 4.640 0.133 0.000 0.212 232 D C 1.768 178.059 176.300 -0.014 0.000 0.968 232 D CA 1.241 55.251 54.000 0.017 0.000 0.882 232 D CB 0.307 41.101 40.800 -0.010 0.000 0.918 232 D HN 0.865 nan 8.370 nan 0.000 0.503 233 G N 0.304 109.098 108.800 -0.009 0.000 2.598 233 G HA2 -0.016 4.023 3.960 0.133 0.000 0.215 233 G HA3 -0.016 4.023 3.960 0.133 0.000 0.215 233 G C 0.852 175.790 174.900 0.063 0.000 1.131 233 G CA -0.105 44.915 45.100 -0.134 0.000 0.785 233 G HN 0.218 nan 8.290 nan 0.000 0.539 234 I N 1.333 121.969 120.570 0.110 0.000 2.315 234 I HA 0.249 4.499 4.170 0.133 0.000 0.291 234 I C -0.030 175.918 176.117 -0.282 0.000 1.006 234 I CA -0.364 60.897 61.300 -0.064 0.000 1.265 234 I CB 1.861 39.744 38.000 -0.196 0.000 1.387 234 I HN -0.053 nan 8.210 nan 0.000 0.475 235 S N 5.341 120.881 115.700 -0.266 0.000 2.480 235 S HA 0.348 4.897 4.470 0.133 0.000 0.286 235 S C 0.299 174.682 174.600 -0.362 0.000 1.180 235 S CA -0.503 57.558 58.200 -0.231 0.000 1.075 235 S CB 0.388 63.539 63.200 -0.081 0.000 0.996 235 S HN 0.556 nan 8.310 nan 0.000 0.487 236 H N 2.574 121.632 119.070 -0.020 0.000 2.581 236 H HA 0.370 5.007 4.556 0.134 0.000 0.275 236 H C 0.807 176.165 175.328 0.051 0.000 1.126 236 H CA 0.030 56.058 56.048 -0.033 0.000 1.097 236 H CB 0.025 29.773 29.762 -0.023 0.000 1.626 236 H HN 0.683 nan 8.280 nan 0.000 0.565 237 A N 1.980 124.870 122.820 0.117 0.000 2.483 237 A HA 0.153 4.553 4.320 0.133 0.000 0.238 237 A C -1.056 176.594 177.584 0.110 0.000 1.070 237 A CA -0.848 51.251 52.037 0.104 0.000 0.770 237 A CB 0.446 19.485 19.000 0.066 0.000 1.008 237 A HN 0.032 nan 8.150 nan 0.000 0.497 238 P HA -0.171 nan 4.420 nan 0.000 0.216 238 P C 0.935 178.300 177.300 0.109 0.000 1.154 238 P CA 1.577 64.737 63.100 0.100 0.000 0.865 238 P CB 0.085 31.833 31.700 0.081 0.000 0.789 239 N N -1.095 117.665 118.700 0.100 0.000 2.396 239 N HA -0.055 4.765 4.740 0.133 0.000 0.180 239 N C 1.594 177.194 175.510 0.150 0.000 1.028 239 N CA 1.219 54.339 53.050 0.117 0.000 0.893 239 N CB -0.633 37.909 38.487 0.091 0.000 0.967 239 N HN 0.096 nan 8.380 nan 0.000 0.440 240 A N 0.428 123.325 122.820 0.128 0.000 1.929 240 A HA -0.007 4.393 4.320 0.133 0.000 0.216 240 A C 2.417 180.112 177.584 0.185 0.000 1.176 240 A CA 0.856 52.980 52.037 0.145 0.000 0.628 240 A CB -0.499 18.549 19.000 0.080 0.000 0.816 240 A HN 0.079 nan 8.150 nan 0.000 0.444 241 V N 0.243 120.248 119.914 0.151 0.000 2.358 241 V HA -0.223 3.976 4.120 0.133 0.000 0.246 241 V C 2.503 178.725 176.094 0.213 0.000 1.047 241 V CA 2.289 64.675 62.300 0.144 0.000 1.035 241 V CB -0.580 31.307 31.823 0.106 0.000 0.658 241 V HN 0.670 nan 8.190 nan 0.000 0.452 242 K N -0.246 120.289 120.400 0.226 0.000 2.097 242 K HA -0.157 4.242 4.320 0.133 0.000 0.205 242 K C 2.176 179.019 176.600 0.405 0.000 1.050 242 K CA 1.718 58.191 56.287 0.309 0.000 0.938 242 K CB -0.214 32.440 32.500 0.256 0.000 0.718 242 K HN 0.455 nan 8.250 nan 0.000 0.442 243 T N 0.751 115.525 114.554 0.365 0.000 2.746 243 T HA -0.138 4.292 4.350 0.133 0.000 0.267 243 T C 1.790 176.798 174.700 0.514 0.000 1.039 243 T CA 1.310 63.703 62.100 0.489 0.000 1.142 243 T CB -0.270 68.929 68.868 0.551 0.000 0.866 243 T HN 0.416 nan 8.240 nan 0.000 0.444 244 A N 1.137 124.229 122.820 0.453 0.000 1.883 244 A HA -0.067 4.333 4.320 0.133 0.000 0.217 244 A C 2.013 179.815 177.584 0.364 0.000 1.186 244 A CA 1.569 53.898 52.037 0.487 0.000 0.624 244 A CB -1.023 18.224 19.000 0.413 0.000 0.822 244 A HN 0.496 nan 8.150 nan 0.000 0.444 245 F N -0.635 119.413 119.950 0.165 0.000 2.095 245 F HA -0.209 4.398 4.527 0.134 0.000 0.298 245 F C 2.118 177.848 175.800 -0.118 0.000 1.104 245 F CA 1.817 59.807 58.000 -0.016 0.000 1.232 245 F CB -0.619 38.334 39.000 -0.078 0.000 0.987 245 F HN 0.302 nan 8.300 nan 0.000 0.475 246 Y N 0.217 120.362 120.300 -0.258 0.000 2.274 246 Y HA -0.206 4.423 4.550 0.132 0.000 0.290 246 Y C 2.412 178.175 175.900 -0.229 0.000 1.145 246 Y CA 1.602 59.410 58.100 -0.486 0.000 1.203 246 Y CB -0.503 37.341 38.460 -1.027 0.000 0.984 246 Y HN 0.105 nan 8.280 nan 0.000 0.533 247 L N -1.407 119.918 121.223 0.170 0.000 2.109 247 L HA -0.178 4.242 4.340 0.133 0.000 0.207 247 L C 2.610 179.371 176.870 -0.181 0.000 1.086 247 L CA 0.947 55.908 54.840 0.202 0.000 0.760 247 L CB -0.715 41.542 42.059 0.329 0.000 0.910 247 L HN 0.224 nan 8.230 nan 0.000 0.437 248 A N -0.138 122.401 122.820 -0.469 0.000 1.898 248 A HA -0.252 4.148 4.320 0.133 0.000 0.216 248 A C 2.230 179.485 177.584 -0.549 0.000 1.181 248 A CA 1.719 53.269 52.037 -0.812 0.000 0.620 248 A CB -0.472 17.864 19.000 -1.107 0.000 0.819 248 A HN 0.468 nan 8.150 nan 0.000 0.442 249 E N -1.104 118.711 120.200 -0.641 0.000 2.058 249 E HA -0.238 4.192 4.350 0.133 0.000 0.194 249 E C 1.788 178.228 176.600 -0.267 0.000 0.997 249 E CA 1.561 57.623 56.400 -0.565 0.000 0.801 249 E CB -0.312 28.906 29.700 -0.804 0.000 0.746 249 E HN 0.582 nan 8.360 nan 0.000 0.450 250 F N 0.711 120.521 119.950 -0.233 0.000 2.069 250 F HA -0.218 4.388 4.527 0.131 0.000 0.298 250 F C 1.987 177.728 175.800 -0.098 0.000 1.113 250 F CA 1.686 59.625 58.000 -0.103 0.000 1.214 250 F CB -0.662 38.327 39.000 -0.018 0.000 0.978 250 F HN 0.136 nan 8.300 nan 0.000 0.474 251 F N 0.646 120.295 119.950 -0.501 0.000 2.134 251 F HA -0.135 4.476 4.527 0.141 0.000 0.299 251 F C 2.156 177.690 175.800 -0.444 0.000 1.097 251 F CA 1.662 59.339 58.000 -0.538 0.000 1.264 251 F CB -1.033 37.678 39.000 -0.482 0.000 1.001 251 F HN -0.123 nan 8.300 nan 0.000 0.479 252 V N 0.582 120.188 119.914 -0.513 0.000 2.427 252 V HA -0.302 3.898 4.120 0.133 0.000 0.248 252 V C 2.190 178.030 176.094 -0.423 0.000 1.051 252 V CA 2.032 64.015 62.300 -0.527 0.000 1.048 252 V CB -1.048 30.548 31.823 -0.379 0.000 0.666 252 V HN 0.409 nan 8.190 nan 0.000 0.456 253 N N 0.157 118.636 118.700 -0.368 0.000 2.244 253 N HA -0.173 4.646 4.740 0.133 0.000 0.183 253 N C 1.808 177.135 175.510 -0.306 0.000 1.016 253 N CA 1.138 54.016 53.050 -0.286 0.000 0.866 253 N CB -0.050 38.304 38.487 -0.222 0.000 0.980 253 N HN 0.398 nan 8.380 nan 0.000 0.430 254 E N 0.044 120.000 120.200 -0.407 0.000 2.106 254 E HA -0.070 4.360 4.350 0.133 0.000 0.192 254 E C 1.762 178.260 176.600 -0.171 0.000 0.984 254 E CA 1.004 57.268 56.400 -0.225 0.000 0.806 254 E CB -0.435 29.149 29.700 -0.194 0.000 0.750 254 E HN 0.512 nan 8.360 nan 0.000 0.458 255 A N 1.176 123.766 122.820 -0.383 0.000 2.121 255 A HA -0.112 4.288 4.320 0.133 0.000 0.218 255 A C 1.963 179.391 177.584 -0.260 0.000 1.154 255 A CA 0.679 52.476 52.037 -0.401 0.000 0.679 255 A CB -0.315 18.337 19.000 -0.579 0.000 0.795 255 A HN 0.067 nan 8.150 nan 0.000 0.458 256 R N -0.322 120.045 120.500 -0.222 0.000 2.299 256 R HA 0.044 4.464 4.340 0.133 0.000 0.197 256 R C 0.908 177.129 176.300 -0.131 0.000 0.971 256 R CA 0.572 56.577 56.100 -0.159 0.000 1.030 256 R CB -0.047 30.163 30.300 -0.149 0.000 0.932 256 R HN 0.437 nan 8.270 nan 0.000 0.477 257 K N 1.024 121.341 120.400 -0.137 0.000 2.487 257 K HA -0.014 4.386 4.320 0.133 0.000 0.192 257 K C -0.049 176.518 176.600 -0.055 0.000 1.027 257 K CA 0.233 56.428 56.287 -0.152 0.000 1.054 257 K CB -0.010 32.264 32.500 -0.377 0.000 0.824 257 K HN 0.266 nan 8.250 nan 0.000 0.510 258 N N -1.433 117.243 118.700 -0.041 0.000 2.577 258 N HA 0.160 4.980 4.740 0.133 0.000 0.285 258 N C -0.449 175.076 175.510 0.024 0.000 1.309 258 N CA -0.957 52.090 53.050 -0.006 0.000 0.798 258 N CB 0.593 39.009 38.487 -0.118 0.000 1.463 258 N HN -0.270 nan 8.380 nan 0.000 0.518 259 N N -1.219 117.560 118.700 0.132 0.000 2.328 259 N HA 0.080 4.900 4.740 0.133 0.000 0.247 259 N C -0.793 174.917 175.510 0.332 0.000 1.165 259 N CA -0.160 52.989 53.050 0.165 0.000 0.873 259 N CB -0.186 38.374 38.487 0.123 0.000 1.125 259 N HN 0.557 nan 8.380 nan 0.000 0.513 260 H N 1.476 120.610 119.070 0.107 0.000 2.871 260 H HA 0.050 4.686 4.556 0.133 0.000 0.355 260 H C 0.296 175.728 175.328 0.173 0.000 1.092 260 H CA 0.459 56.554 56.048 0.079 0.000 1.420 260 H CB 0.595 30.341 29.762 -0.026 0.000 1.400 260 H HN 0.342 nan 8.280 nan 0.000 0.604 261 H N 0.527 119.624 119.070 0.044 0.000 3.024 261 H HA 0.129 4.765 4.556 0.133 0.000 0.324 261 H C -1.539 173.783 175.328 -0.009 0.000 1.347 261 H CA -0.911 55.178 56.048 0.068 0.000 1.182 261 H CB 0.088 29.907 29.762 0.094 0.000 1.889 261 H HN 0.312 nan 8.280 nan 0.000 0.528 262 F N 2.063 122.030 119.950 0.027 0.000 2.450 262 F HA 0.126 4.733 4.527 0.133 0.000 0.339 262 F C 2.284 178.057 175.800 -0.043 0.000 1.146 262 F CA 0.104 58.087 58.000 -0.030 0.000 1.267 262 F CB 1.092 40.111 39.000 0.033 0.000 1.178 262 F HN 0.647 nan 8.300 nan 0.000 0.585 263 K N -0.123 120.327 120.400 0.084 0.000 2.147 263 K HA -0.037 4.363 4.320 0.133 0.000 0.205 263 K C 0.197 176.875 176.600 0.130 0.000 1.049 263 K CA 1.294 57.614 56.287 0.055 0.000 0.936 263 K CB -0.188 32.325 32.500 0.021 0.000 0.722 263 K HN 0.542 nan 8.250 nan 0.000 0.446 264 S N -0.714 115.085 115.700 0.165 0.000 2.607 264 S HA 0.244 4.794 4.470 0.133 0.000 0.273 264 S C 0.141 174.807 174.600 0.110 0.000 1.148 264 S CA -1.057 57.216 58.200 0.122 0.000 0.833 264 S CB 2.044 65.293 63.200 0.081 0.000 1.130 264 S HN 0.181 nan 8.310 nan 0.000 0.470 265 E N 0.876 121.117 120.200 0.069 0.000 2.150 265 E HA -0.101 4.329 4.350 0.133 0.000 0.193 265 E C 1.831 178.427 176.600 -0.006 0.000 0.985 265 E CA 1.166 57.585 56.400 0.031 0.000 0.814 265 E CB -0.135 29.582 29.700 0.028 0.000 0.752 265 E HN 0.598 nan 8.360 nan 0.000 0.466 266 S N 0.591 116.296 115.700 0.009 0.000 2.356 266 S HA -0.179 4.370 4.470 0.133 0.000 0.223 266 S C 1.879 176.465 174.600 -0.024 0.000 1.032 266 S CA 1.038 59.236 58.200 -0.004 0.000 1.005 266 S CB -0.034 63.174 63.200 0.013 0.000 0.867 266 S HN 0.152 nan 8.310 nan 0.000 0.449 267 E N 1.025 121.228 120.200 0.006 0.000 2.077 267 E HA -0.137 4.293 4.350 0.133 0.000 0.193 267 E C 2.089 178.546 176.600 -0.238 0.000 0.989 267 E CA 0.998 57.409 56.400 0.018 0.000 0.800 267 E CB -0.496 29.321 29.700 0.196 0.000 0.746 267 E HN 0.746 nan 8.360 nan 0.000 0.452 268 E N 0.943 120.900 120.200 -0.405 0.000 2.031 268 E HA -0.227 4.203 4.350 0.133 0.000 0.193 268 E C 2.085 178.387 176.600 -0.497 0.000 0.994 268 E CA 1.216 57.065 56.400 -0.919 0.000 0.800 268 E CB -0.001 29.428 29.700 -0.451 0.000 0.752 268 E HN 0.235 nan 8.360 nan 0.000 0.447 269 E N 0.427 120.495 120.200 -0.221 0.000 2.085 269 E HA -0.227 4.203 4.350 0.133 0.000 0.194 269 E C 1.937 178.486 176.600 -0.085 0.000 0.994 269 E CA 1.461 57.801 56.400 -0.100 0.000 0.801 269 E CB 0.097 29.771 29.700 -0.042 0.000 0.743 269 E HN 0.139 nan 8.360 nan 0.000 0.453 270 K N -0.467 119.878 120.400 -0.092 0.000 2.283 270 K HA -0.044 4.355 4.320 0.133 0.000 0.202 270 K C 1.850 178.445 176.600 -0.008 0.000 1.048 270 K CA 0.799 57.056 56.287 -0.049 0.000 0.948 270 K CB 0.114 32.601 32.500 -0.022 0.000 0.742 270 K HN 0.113 nan 8.250 nan 0.000 0.458 271 A N 1.011 123.786 122.820 -0.075 0.000 2.081 271 A HA 0.108 4.508 4.320 0.133 0.000 0.214 271 A C 0.914 178.530 177.584 0.052 0.000 1.158 271 A CA 0.050 52.094 52.037 0.013 0.000 0.724 271 A CB -0.103 18.865 19.000 -0.054 0.000 0.826 271 A HN 0.075 nan 8.150 nan 0.000 0.463 272 L N -0.409 120.787 121.223 -0.045 0.000 2.467 272 L HA 0.054 4.473 4.340 0.133 0.000 0.270 272 L C 1.604 178.512 176.870 0.063 0.000 1.205 272 L CA -0.377 54.412 54.840 -0.085 0.000 0.828 272 L CB 0.322 42.259 42.059 -0.202 0.000 1.101 272 L HN 0.294 nan 8.230 nan 0.000 0.479 273 I N 1.276 121.790 120.570 -0.094 0.000 2.700 273 I HA -0.272 3.978 4.170 0.133 0.000 0.261 273 I C 1.816 178.059 176.117 0.211 0.000 1.219 273 I CA 1.427 62.742 61.300 0.026 0.000 1.463 273 I CB -0.402 37.437 38.000 -0.268 0.000 1.092 273 I HN 0.457 nan 8.210 nan 0.000 0.452 274 Y N -0.538 119.854 120.300 0.153 0.000 2.403 274 Y HA -0.195 4.435 4.550 0.134 0.000 0.291 274 Y C 2.046 177.992 175.900 0.078 0.000 1.143 274 Y CA 0.126 58.294 58.100 0.114 0.000 1.257 274 Y CB -0.230 38.261 38.460 0.051 0.000 0.984 274 Y HN 0.215 nan 8.280 nan 0.000 0.550 275 Q N -0.215 119.675 119.800 0.151 0.000 2.444 275 Q HA 0.074 4.493 4.340 0.133 0.000 0.206 275 Q C -0.871 174.842 176.000 -0.479 0.000 0.948 275 Q CA 0.584 56.264 55.803 -0.205 0.000 0.946 275 Q CB -0.109 28.383 28.738 -0.410 0.000 1.027 275 Q HN 0.341 nan 8.270 nan 0.000 0.513 276 F N -0.756 119.321 119.950 0.211 0.000 2.563 276 F HA 0.399 5.008 4.527 0.135 0.000 0.316 276 F C 0.238 176.225 175.800 0.311 0.000 1.076 276 F CA -0.979 57.169 58.000 0.246 0.000 0.921 276 F CB 1.754 40.936 39.000 0.303 0.000 1.209 276 F HN -0.427 nan 8.300 nan 0.000 0.462 277 S N 3.140 119.052 115.700 0.354 0.000 2.454 277 S HA 0.580 5.130 4.470 0.133 0.000 0.306 277 S C -2.569 172.001 174.600 -0.050 0.000 1.100 277 S CA -1.161 57.138 58.200 0.163 0.000 1.087 277 S CB 1.677 64.930 63.200 0.088 0.000 1.019 277 S HN 0.328 nan 8.310 nan 0.000 0.480 278 P HA 0.552 nan 4.420 nan 0.000 0.279 278 P C -0.883 176.246 177.300 -0.285 0.000 1.276 278 P CA -0.736 61.986 63.100 -0.630 0.000 0.801 278 P CB 0.629 31.674 31.700 -1.090 0.000 1.127 279 I N -2.968 117.442 120.570 -0.266 0.000 2.740 279 I HA 0.453 4.702 4.170 0.133 0.000 0.303 279 I C -0.617 175.431 176.117 -0.116 0.000 1.044 279 I CA -1.539 59.647 61.300 -0.190 0.000 1.064 279 I CB 1.798 39.578 38.000 -0.367 0.000 1.249 279 I HN 0.149 nan 8.210 nan 0.000 0.433 280 Y N 3.859 124.072 120.300 -0.145 0.000 2.465 280 Y HA 0.287 4.918 4.550 0.134 0.000 0.331 280 Y C 1.002 176.846 175.900 -0.094 0.000 1.102 280 Y CA 0.424 58.472 58.100 -0.086 0.000 1.358 280 Y CB 0.933 39.365 38.460 -0.046 0.000 1.213 280 Y HN 0.780 nan 8.280 nan 0.000 0.525 281 T N 0.322 114.499 114.554 -0.629 0.000 3.111 281 T HA 0.198 4.628 4.350 0.133 0.000 0.284 281 T C 1.603 175.942 174.700 -0.603 0.000 0.983 281 T CA 0.187 61.980 62.100 -0.512 0.000 0.900 281 T CB -0.047 68.683 68.868 -0.230 0.000 1.132 281 T HN 0.701 nan 8.240 nan 0.000 0.531 282 G N 3.153 111.297 108.800 -1.093 0.000 2.462 282 G HA2 -0.224 3.816 3.960 0.133 0.000 0.220 282 G HA3 -0.224 3.816 3.960 0.133 0.000 0.220 282 G C 1.376 176.101 174.900 -0.291 0.000 1.121 282 G CA 1.006 45.786 45.100 -0.533 0.000 0.758 282 G HN 0.700 nan 8.290 nan 0.000 0.559 283 N N 0.377 118.866 118.700 -0.352 0.000 2.280 283 N HA 0.097 4.916 4.740 0.133 0.000 0.192 283 N C 1.472 176.930 175.510 -0.087 0.000 1.109 283 N CA 0.548 53.551 53.050 -0.079 0.000 0.855 283 N CB -0.121 38.409 38.487 0.072 0.000 0.974 283 N HN 0.591 nan 8.380 nan 0.000 0.482 284 I N -4.499 115.983 120.570 -0.147 0.000 4.442 284 I HA 0.439 4.689 4.170 0.133 0.000 0.331 284 I C -0.134 175.916 176.117 -0.111 0.000 1.364 284 I CA -0.500 60.740 61.300 -0.100 0.000 1.207 284 I CB 0.293 38.242 38.000 -0.084 0.000 1.298 284 I HN 0.092 nan 8.210 nan 0.000 0.463 285 S N 0.388 116.002 115.700 -0.144 0.000 2.752 285 S HA 0.373 4.923 4.470 0.133 0.000 0.284 285 S C 0.535 174.992 174.600 -0.239 0.000 1.189 285 S CA 0.165 58.267 58.200 -0.163 0.000 0.835 285 S CB 1.172 64.312 63.200 -0.100 0.000 1.192 285 S HN 0.217 nan 8.310 nan 0.000 0.506 286 S N -0.556 114.880 115.700 -0.439 0.000 2.603 286 S HA 0.345 4.895 4.470 0.133 0.000 0.220 286 S C -0.228 173.997 174.600 -0.627 0.000 0.967 286 S CA -0.394 57.461 58.200 -0.575 0.000 0.920 286 S CB -0.905 61.831 63.200 -0.774 0.000 0.773 286 S HN 0.518 nan 8.310 nan 0.000 0.529 287 F N 1.647 121.522 119.950 -0.125 0.000 2.450 287 F HA 0.522 5.126 4.527 0.129 0.000 0.332 287 F C 1.487 177.233 175.800 -0.091 0.000 1.093 287 F CA -1.264 56.685 58.000 -0.085 0.000 1.003 287 F CB 1.249 40.225 39.000 -0.041 0.000 1.151 287 F HN -0.181 nan 8.300 nan 0.000 0.474 288 Q N 1.005 120.916 119.800 0.185 0.000 2.083 288 Q HA -0.008 4.412 4.340 0.133 0.000 0.198 288 Q C -0.177 175.875 176.000 0.087 0.000 0.969 288 Q CA 1.313 57.208 55.803 0.153 0.000 0.838 288 Q CB 0.047 28.963 28.738 0.297 0.000 0.900 288 Q HN 0.718 nan 8.270 nan 0.000 0.436 289 Q N -1.486 118.377 119.800 0.106 0.000 2.379 289 Q HA 0.518 4.938 4.340 0.133 0.000 0.278 289 Q C -1.472 174.511 176.000 -0.028 0.000 1.068 289 Q CA -0.496 55.315 55.803 0.013 0.000 0.816 289 Q CB 2.819 31.561 28.738 0.007 0.000 1.387 289 Q HN 0.041 nan 8.270 nan 0.000 0.413 290 C N 1.276 120.504 119.300 -0.121 0.000 2.686 290 C HA 0.465 5.005 4.460 0.133 0.000 0.318 290 C C -1.298 173.591 174.990 -0.168 0.000 1.160 290 C CA -0.830 58.148 59.018 -0.065 0.000 1.396 290 C CB 0.797 28.515 27.740 -0.036 0.000 1.924 290 C HN 0.770 nan 8.230 nan 0.000 0.471 291 Y N 3.530 123.806 120.300 -0.039 0.000 2.365 291 Y HA 0.528 5.157 4.550 0.132 0.000 0.340 291 Y C 0.586 176.254 175.900 -0.386 0.000 1.016 291 Y CA -0.260 57.693 58.100 -0.246 0.000 1.196 291 Y CB 0.400 38.724 38.460 -0.226 0.000 1.167 291 Y HN 0.365 nan 8.280 nan 0.000 0.509 292 I N 5.183 125.550 120.570 -0.338 0.000 2.377 292 I HA 0.313 4.563 4.170 0.133 0.000 0.293 292 I C -0.651 175.252 176.117 -0.356 0.000 0.987 292 I CA -1.258 59.940 61.300 -0.170 0.000 1.185 292 I CB 0.734 38.732 38.000 -0.004 0.000 1.341 292 I HN 0.389 nan 8.210 nan 0.000 0.455 293 F N 2.837 122.933 119.950 0.244 0.000 2.522 293 F HA 0.397 5.003 4.527 0.132 0.000 0.324 293 F C 0.741 176.710 175.800 0.282 0.000 1.077 293 F CA -0.883 57.255 58.000 0.231 0.000 0.944 293 F CB 0.987 40.059 39.000 0.120 0.000 1.175 293 F HN 0.425 nan 8.300 nan 0.000 0.468 294 D N 0.000 120.650 120.400 0.416 0.000 6.856 294 D HA 0.000 4.720 4.640 0.133 0.000 0.175 294 D CA 0.000 54.193 54.000 0.322 0.000 0.868 294 D CB 0.000 40.948 40.800 0.247 0.000 0.688 294 D HN 0.000 nan 8.370 nan 0.000 0.683