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 1e1h_1_C DATA FIRST_RESID 7 DATA SEQUENCE MAYKDPVNGV DIAYIKIPNA GQMQPVKAFK IHNKIWVIPE RDTFTNPEEG DATA SEQUENCE DLNPPPEAKQ VPVSYYDSTY LSTDNEKDNY LKGVTKLFER IYSTDLGRML DATA SEQUENCE LTSIVRGIPF WGGSTIDTEL KVIDTNCINV IQPDGSYRSE ELNLVIIGPS DATA SEQUENCE ADIIQFECKS FGHDVLNLTR NGYGSTQYIR FSPDFTFGFE ESXXXXXXXX DATA SEQUENCE LGAGKFATDP AVTLAHELIH AEHRLYGIAI NPNRVFKVNT NAY 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.284 176.300 -0.027 0.000 1.140 7 M CA 0.000 55.306 55.300 0.010 0.000 0.988 7 M CB 0.000 32.636 32.600 0.061 0.000 1.302 8 A N 0.364 123.191 122.820 0.012 0.000 2.380 8 A HA 0.671 4.992 4.320 0.002 0.000 0.315 8 A C -0.336 177.274 177.584 0.044 0.000 1.101 8 A CA -0.510 51.532 52.037 0.009 0.000 0.771 8 A CB 0.662 19.689 19.000 0.045 0.000 1.287 8 A HN 0.965 nan 8.150 nan 0.000 0.436 9 Y N 0.951 121.197 120.300 -0.090 0.000 2.193 9 Y HA -0.199 4.352 4.550 0.002 0.000 0.285 9 Y C 1.785 177.821 175.900 0.227 0.000 1.166 9 Y CA 2.491 60.602 58.100 0.019 0.000 1.181 9 Y CB 0.039 38.496 38.460 -0.005 0.000 0.976 9 Y HN 0.708 nan 8.280 nan 0.000 0.520 10 K N 0.306 120.796 120.400 0.150 0.000 2.487 10 K HA -0.019 4.302 4.320 0.002 0.000 0.192 10 K C -0.199 176.435 176.600 0.057 0.000 1.027 10 K CA 0.142 56.482 56.287 0.089 0.000 1.054 10 K CB -0.060 32.515 32.500 0.124 0.000 0.824 10 K HN 0.209 nan 8.250 nan 0.000 0.510 11 D N 2.837 123.286 120.400 0.083 0.000 2.472 11 D HA -0.008 4.633 4.640 0.002 0.000 0.237 11 D C -2.203 174.111 176.300 0.023 0.000 1.141 11 D CA -1.205 52.834 54.000 0.066 0.000 0.875 11 D CB 0.403 41.264 40.800 0.102 0.000 1.192 11 D HN 0.070 nan 8.370 nan 0.000 0.450 12 P HA 0.006 nan 4.420 nan 0.000 0.272 12 P C -0.110 177.178 177.300 -0.020 0.000 1.223 12 P CA -0.510 62.593 63.100 0.005 0.000 0.784 12 P CB 0.576 32.283 31.700 0.012 0.000 0.923 13 V N -0.249 119.659 119.914 -0.011 0.000 3.051 13 V HA 0.242 4.363 4.120 0.002 0.000 0.306 13 V C 0.902 176.990 176.094 -0.010 0.000 1.083 13 V CA 0.158 62.443 62.300 -0.025 0.000 1.104 13 V CB -0.002 31.844 31.823 0.038 0.000 1.027 13 V HN 0.767 nan 8.190 nan 0.000 0.483 14 N N -0.101 118.590 118.700 -0.014 0.000 2.067 14 N HA 0.312 5.054 4.740 0.002 0.000 0.227 14 N C 1.103 176.620 175.510 0.011 0.000 1.348 14 N CA 0.488 53.536 53.050 -0.004 0.000 0.879 14 N CB 0.784 39.261 38.487 -0.017 0.000 1.109 14 N HN 1.678 nan 8.380 nan 0.000 0.501 15 G N -0.346 108.471 108.800 0.029 0.000 2.184 15 G HA2 -0.315 3.647 3.960 0.002 0.000 0.264 15 G HA3 -0.315 3.647 3.960 0.002 0.000 0.264 15 G C 0.606 175.559 174.900 0.088 0.000 0.975 15 G CA 0.849 45.984 45.100 0.059 0.000 0.642 15 G HN 0.288 nan 8.290 nan 0.000 0.536 16 V N 0.565 120.514 119.914 0.057 0.000 2.840 16 V HA 0.211 4.332 4.120 0.002 0.000 0.234 16 V C 1.952 178.035 176.094 -0.018 0.000 1.159 16 V CA 2.156 64.482 62.300 0.044 0.000 1.194 16 V CB 0.309 32.126 31.823 -0.009 0.000 0.971 16 V HN 0.497 nan 8.190 nan 0.000 0.494 17 D N -0.957 119.373 120.400 -0.115 0.000 2.498 17 D HA 0.202 4.843 4.640 0.002 0.000 0.223 17 D C 0.213 176.358 176.300 -0.259 0.000 1.125 17 D CA 0.188 54.009 54.000 -0.299 0.000 0.835 17 D CB 0.358 40.992 40.800 -0.278 0.000 1.086 17 D HN 0.424 nan 8.370 nan 0.000 0.510 18 I N 0.923 121.400 120.570 -0.154 0.000 2.468 18 I HA 0.710 4.881 4.170 0.002 0.000 0.285 18 I C -0.809 175.209 176.117 -0.164 0.000 1.039 18 I CA -0.816 60.324 61.300 -0.268 0.000 1.074 18 I CB 1.966 39.803 38.000 -0.273 0.000 1.228 18 I HN 0.110 nan 8.210 nan 0.000 0.436 19 A N 4.693 127.406 122.820 -0.178 0.000 2.612 19 A HA 0.722 5.044 4.320 0.002 0.000 0.293 19 A C -1.897 175.576 177.584 -0.185 0.000 1.075 19 A CA -0.509 51.490 52.037 -0.065 0.000 0.680 19 A CB 1.004 20.052 19.000 0.081 0.000 1.279 19 A HN 0.471 nan 8.150 nan 0.000 0.411 20 Y N 0.414 120.654 120.300 -0.101 0.000 2.319 20 Y HA 0.488 5.039 4.550 0.002 0.000 0.328 20 Y C 0.558 176.390 175.900 -0.114 0.000 1.133 20 Y CA 0.471 58.512 58.100 -0.098 0.000 1.265 20 Y CB 0.992 39.408 38.460 -0.074 0.000 1.218 20 Y HN 0.681 nan 8.280 nan 0.000 0.508 21 I N -0.367 120.173 120.570 -0.050 0.000 3.042 21 I HA 0.726 4.897 4.170 0.002 0.000 0.310 21 I C -1.404 174.617 176.117 -0.160 0.000 1.117 21 I CA -1.532 59.679 61.300 -0.148 0.000 1.003 21 I CB 2.368 40.189 38.000 -0.298 0.000 1.228 21 I HN 0.342 nan 8.210 nan 0.000 0.443 22 K N 3.172 123.455 120.400 -0.195 0.000 2.375 22 K HA 0.692 5.013 4.320 0.002 0.000 0.249 22 K C -1.368 175.108 176.600 -0.207 0.000 0.942 22 K CA -0.618 55.542 56.287 -0.211 0.000 0.806 22 K CB 2.493 34.868 32.500 -0.208 0.000 1.227 22 K HN 0.555 nan 8.250 nan 0.000 0.430 23 I N 3.610 124.069 120.570 -0.186 0.000 2.315 23 I HA 0.229 4.400 4.170 0.002 0.000 0.291 23 I C -2.195 173.805 176.117 -0.195 0.000 1.006 23 I CA -2.480 58.741 61.300 -0.132 0.000 1.265 23 I CB 1.271 39.254 38.000 -0.028 0.000 1.387 23 I HN 0.243 nan 8.210 nan 0.000 0.475 24 P HA 0.021 nan 4.420 nan 0.000 0.262 24 P C -0.181 176.816 177.300 -0.506 0.000 1.182 24 P CA 0.630 63.557 63.100 -0.290 0.000 0.761 24 P CB 0.257 31.814 31.700 -0.238 0.000 0.795 25 N N 0.659 119.132 118.700 -0.378 0.000 2.984 25 N HA -0.192 4.549 4.740 0.002 0.000 0.227 25 N C 0.031 175.439 175.510 -0.171 0.000 0.903 25 N CA 1.540 54.360 53.050 -0.384 0.000 0.995 25 N CB -1.927 36.169 38.487 -0.651 0.000 1.065 25 N HN 0.501 nan 8.380 nan 0.000 0.585 26 A N 0.463 123.229 122.820 -0.091 0.000 3.126 26 A HA 0.652 4.973 4.320 0.002 0.000 0.268 26 A C 1.712 179.356 177.584 0.100 0.000 1.605 26 A CA 0.448 52.606 52.037 0.202 0.000 1.305 26 A CB -0.852 18.304 19.000 0.260 0.000 1.160 26 A HN 0.524 nan 8.150 nan 0.000 0.609 27 G N 1.697 110.545 108.800 0.080 0.000 3.933 27 G HA2 -0.368 3.594 3.960 0.002 0.000 0.298 27 G HA3 -0.368 3.594 3.960 0.002 0.000 0.298 27 G C 0.893 175.808 174.900 0.025 0.000 0.858 27 G CA 1.190 46.314 45.100 0.040 0.000 0.716 27 G HN 0.935 nan 8.290 nan 0.000 1.428 28 Q N 0.801 120.626 119.800 0.041 0.000 2.620 28 Q HA 0.374 4.715 4.340 0.002 0.000 0.333 28 Q C 0.785 176.820 176.000 0.058 0.000 1.017 28 Q CA -0.303 55.519 55.803 0.031 0.000 0.962 28 Q CB -0.483 28.271 28.738 0.027 0.000 1.297 28 Q HN 0.736 nan 8.270 nan 0.000 0.419 29 M N -0.493 119.151 119.600 0.074 0.000 2.233 29 M HA 0.221 4.702 4.480 0.002 0.000 0.350 29 M C -0.459 175.875 176.300 0.056 0.000 1.176 29 M CA -0.292 55.082 55.300 0.123 0.000 1.150 29 M CB 0.978 33.670 32.600 0.153 0.000 1.530 29 M HN -0.028 nan 8.290 nan 0.000 0.459 30 Q N 2.568 122.426 119.800 0.096 0.000 2.327 30 Q HA 0.385 4.726 4.340 0.002 0.000 0.254 30 Q C -2.342 173.680 176.000 0.036 0.000 0.952 30 Q CA -1.497 54.341 55.803 0.059 0.000 0.884 30 Q CB 0.245 29.037 28.738 0.091 0.000 1.224 30 Q HN 0.512 nan 8.270 nan 0.000 0.422 31 P HA -0.058 nan 4.420 nan 0.000 0.264 31 P C -0.573 176.835 177.300 0.180 0.000 1.183 31 P CA 0.115 63.249 63.100 0.056 0.000 0.763 31 P CB 0.403 32.150 31.700 0.079 0.000 0.807 32 V N 0.107 120.063 119.914 0.070 0.000 2.715 32 V HA 0.514 4.636 4.120 0.002 0.000 0.310 32 V C -0.067 175.926 176.094 -0.169 0.000 1.054 32 V CA -1.297 61.038 62.300 0.057 0.000 0.928 32 V CB 1.917 33.711 31.823 -0.048 0.000 1.007 32 V HN 0.321 nan 8.190 nan 0.000 0.437 33 K N 2.311 122.462 120.400 -0.415 0.000 2.339 33 K HA 0.703 5.024 4.320 0.002 0.000 0.286 33 K C -0.223 176.203 176.600 -0.290 0.000 1.050 33 K CA 0.275 56.074 56.287 -0.814 0.000 0.956 33 K CB 0.842 32.747 32.500 -0.991 0.000 0.990 33 K HN 1.214 nan 8.250 nan 0.000 0.475 34 A N 4.027 126.607 122.820 -0.400 0.000 2.498 34 A HA 0.724 5.045 4.320 0.002 0.000 0.298 34 A C -1.672 175.781 177.584 -0.217 0.000 1.075 34 A CA -0.778 51.249 52.037 -0.016 0.000 0.714 34 A CB 0.785 19.866 19.000 0.134 0.000 1.299 34 A HN 0.591 nan 8.150 nan 0.000 0.407 35 F N 0.964 121.063 119.950 0.248 0.000 2.499 35 F HA 0.426 4.954 4.527 0.002 0.000 0.333 35 F C 0.447 176.114 175.800 -0.221 0.000 1.138 35 F CA -0.556 57.452 58.000 0.014 0.000 0.945 35 F CB 2.199 41.199 39.000 -0.001 0.000 1.181 35 F HN 0.535 nan 8.300 nan 0.000 0.435 36 K N 5.416 125.433 120.400 -0.638 0.000 2.220 36 K HA 0.247 4.568 4.320 0.002 0.000 0.283 36 K C 1.101 177.388 176.600 -0.522 0.000 1.098 36 K CA -0.052 55.569 56.287 -1.109 0.000 0.928 36 K CB 0.216 31.634 32.500 -1.802 0.000 1.214 36 K HN 0.911 nan 8.250 nan 0.000 0.442 37 I N -0.022 120.339 120.570 -0.348 0.000 3.251 37 I HA 0.087 4.258 4.170 0.002 0.000 0.277 37 I C 0.144 176.143 176.117 -0.196 0.000 1.268 37 I CA 0.283 61.435 61.300 -0.245 0.000 1.449 37 I CB -0.125 37.708 38.000 -0.278 0.000 1.083 37 I HN 0.537 nan 8.210 nan 0.000 0.464 38 H N 0.281 119.134 119.070 -0.362 0.000 3.024 38 H HA 0.310 4.868 4.556 0.002 0.000 0.324 38 H C -0.706 174.474 175.328 -0.247 0.000 1.347 38 H CA -0.811 55.071 56.048 -0.277 0.000 1.182 38 H CB 0.840 30.448 29.762 -0.257 0.000 1.889 38 H HN 0.076 nan 8.280 nan 0.000 0.528 39 N N 2.839 121.312 118.700 -0.379 0.000 2.217 39 N HA -0.043 4.699 4.740 0.002 0.000 0.268 39 N C -0.206 175.324 175.510 0.034 0.000 1.290 39 N CA 1.167 54.120 53.050 -0.161 0.000 0.831 39 N CB 0.220 38.610 38.487 -0.161 0.000 1.057 39 N HN 0.650 nan 8.380 nan 0.000 0.481 40 K N 0.869 121.296 120.400 0.044 0.000 3.547 40 K HA -0.187 4.134 4.320 0.002 0.000 0.309 40 K C -0.626 176.074 176.600 0.166 0.000 1.324 40 K CA 0.942 57.311 56.287 0.138 0.000 0.988 40 K CB -1.998 30.577 32.500 0.126 0.000 1.261 40 K HN 0.646 nan 8.250 nan 0.000 0.444 41 I N 0.227 120.832 120.570 0.059 0.000 2.468 41 I HA 0.323 4.495 4.170 0.002 0.000 0.285 41 I C -0.456 175.617 176.117 -0.074 0.000 1.039 41 I CA -0.734 60.592 61.300 0.044 0.000 1.074 41 I CB 1.146 39.106 38.000 -0.066 0.000 1.228 41 I HN -0.085 nan 8.210 nan 0.000 0.436 42 W N 5.268 126.540 121.300 -0.048 0.000 2.647 42 W HA 0.703 5.365 4.660 0.003 0.000 0.353 42 W C -0.720 175.819 176.519 0.033 0.000 1.080 42 W CA -0.761 56.578 57.345 -0.010 0.000 1.208 42 W CB 1.534 30.993 29.460 -0.002 0.000 1.396 42 W HN -0.031 nan 8.180 nan 0.000 0.573 43 V N 3.880 124.005 119.914 0.353 0.000 2.487 43 V HA 0.436 4.558 4.120 0.002 0.000 0.298 43 V C -0.423 175.940 176.094 0.449 0.000 1.028 43 V CA -0.978 61.533 62.300 0.352 0.000 0.860 43 V CB 1.393 33.373 31.823 0.262 0.000 0.991 43 V HN 0.349 nan 8.190 nan 0.000 0.427 44 I N 6.776 127.582 120.570 0.393 0.000 2.359 44 I HA 0.345 4.516 4.170 0.002 0.000 0.284 44 I C -2.345 173.910 176.117 0.229 0.000 1.018 44 I CA -1.856 59.641 61.300 0.327 0.000 1.173 44 I CB 2.246 40.393 38.000 0.244 0.000 1.326 44 I HN 0.431 nan 8.210 nan 0.000 0.462 45 P HA 0.184 nan 4.420 nan 0.000 0.226 45 P C -0.688 176.489 177.300 -0.205 0.000 1.783 45 P CA 0.195 63.191 63.100 -0.173 0.000 0.980 45 P CB 0.071 31.781 31.700 0.017 0.000 1.967 46 E N 1.003 121.125 120.200 -0.131 0.000 2.367 46 E HA 0.355 4.706 4.350 0.002 0.000 0.273 46 E C -0.005 176.585 176.600 -0.016 0.000 0.903 46 E CA -0.936 55.459 56.400 -0.008 0.000 0.764 46 E CB 1.828 31.673 29.700 0.242 0.000 1.252 46 E HN 0.067 nan 8.360 nan 0.000 0.446 47 R N 1.219 121.703 120.500 -0.026 0.000 2.537 47 R HA 0.077 4.418 4.340 0.002 0.000 0.280 47 R C -0.095 176.201 176.300 -0.006 0.000 1.058 47 R CA -0.258 55.841 56.100 -0.002 0.000 1.057 47 R CB 0.080 30.368 30.300 -0.020 0.000 0.973 47 R HN 0.398 nan 8.270 nan 0.000 0.438 48 D N 1.894 122.315 120.400 0.035 0.000 2.416 48 D HA -0.003 4.638 4.640 0.002 0.000 0.240 48 D C 0.508 176.682 176.300 -0.210 0.000 1.250 48 D CA 0.037 54.041 54.000 0.007 0.000 0.967 48 D CB 0.379 41.249 40.800 0.118 0.000 1.059 48 D HN 0.498 nan 8.370 nan 0.000 0.512 49 T N 0.049 114.234 114.554 -0.614 0.000 3.145 49 T HA 0.124 4.476 4.350 0.002 0.000 0.255 49 T C 1.079 175.399 174.700 -0.634 0.000 1.039 49 T CA -0.207 61.528 62.100 -0.608 0.000 0.928 49 T CB -0.343 68.155 68.868 -0.616 0.000 1.029 49 T HN 0.170 nan 8.240 nan 0.000 0.554 50 F N 1.803 121.726 119.950 -0.045 0.000 2.490 50 F HA 0.208 4.736 4.527 0.002 0.000 0.280 50 F C 2.717 178.405 175.800 -0.187 0.000 1.030 50 F CA 0.603 58.577 58.000 -0.043 0.000 1.367 50 F CB -0.784 38.225 39.000 0.015 0.000 1.131 50 F HN 0.252 nan 8.300 nan 0.000 0.632 51 T N -2.243 112.204 114.554 -0.179 0.000 3.113 51 T HA 0.037 4.388 4.350 0.002 0.000 0.256 51 T C 0.494 174.683 174.700 -0.852 0.000 1.131 51 T CA 0.350 62.032 62.100 -0.696 0.000 1.074 51 T CB -0.482 68.015 68.868 -0.618 0.000 0.944 51 T HN 0.025 nan 8.240 nan 0.000 0.516 52 N N 1.528 119.942 118.700 -0.476 0.000 2.573 52 N HA 0.392 5.133 4.740 0.002 0.000 0.262 52 N C -2.481 172.888 175.510 -0.235 0.000 1.029 52 N CA -2.495 50.336 53.050 -0.365 0.000 0.882 52 N CB 2.097 40.450 38.487 -0.223 0.000 1.204 52 N HN -0.115 nan 8.380 nan 0.000 0.519 53 P HA -0.115 nan 4.420 nan 0.000 0.218 53 P C 0.097 177.369 177.300 -0.048 0.000 1.146 53 P CA 1.351 64.406 63.100 -0.075 0.000 0.813 53 P CB 0.384 32.076 31.700 -0.013 0.000 0.778 54 E N -0.832 119.339 120.200 -0.048 0.000 2.502 54 E HA -0.001 4.351 4.350 0.002 0.000 0.194 54 E C 0.181 176.759 176.600 -0.037 0.000 1.062 54 E CA 0.284 56.669 56.400 -0.026 0.000 0.867 54 E CB -0.095 29.604 29.700 -0.002 0.000 0.888 54 E HN 0.409 nan 8.360 nan 0.000 0.510 55 E N 0.008 120.170 120.200 -0.064 0.000 3.037 55 E HA 0.161 4.512 4.350 0.002 0.000 0.220 55 E C 0.167 176.710 176.600 -0.094 0.000 1.142 55 E CA -0.320 56.041 56.400 -0.065 0.000 0.888 55 E CB 1.216 30.878 29.700 -0.063 0.000 1.329 55 E HN 0.207 nan 8.360 nan 0.000 0.409 56 G N 1.962 110.713 108.800 -0.080 0.000 3.088 56 G HA2 -0.005 3.956 3.960 0.002 0.000 0.217 56 G HA3 -0.005 3.956 3.960 0.002 0.000 0.217 56 G C 0.196 175.033 174.900 -0.105 0.000 1.159 56 G CA 0.138 45.179 45.100 -0.099 0.000 0.760 56 G HN 0.468 nan 8.290 nan 0.000 0.550 57 D N -1.642 118.709 120.400 -0.081 0.000 2.744 57 D HA 0.358 4.999 4.640 0.002 0.000 0.304 57 D C 0.314 176.591 176.300 -0.039 0.000 1.179 57 D CA -0.837 53.124 54.000 -0.065 0.000 1.024 57 D CB 0.471 41.243 40.800 -0.046 0.000 1.453 57 D HN -0.107 nan 8.370 nan 0.000 0.529 58 L N -0.405 120.808 121.223 -0.017 0.000 2.910 58 L HA 0.380 4.721 4.340 0.002 0.000 0.252 58 L C -0.148 176.745 176.870 0.039 0.000 1.195 58 L CA -0.484 54.374 54.840 0.029 0.000 1.003 58 L CB -0.840 41.240 42.059 0.036 0.000 1.328 58 L HN 0.231 nan 8.230 nan 0.000 0.540 59 N N 0.935 119.625 118.700 -0.016 0.000 2.513 59 N HA 0.265 5.006 4.740 0.002 0.000 0.274 59 N C -2.426 172.980 175.510 -0.174 0.000 1.189 59 N CA -1.391 51.611 53.050 -0.080 0.000 0.975 59 N CB 0.572 39.006 38.487 -0.087 0.000 1.157 59 N HN -0.118 nan 8.380 nan 0.000 0.465 60 P HA 0.072 nan 4.420 nan 0.000 0.267 60 P C -2.411 174.656 177.300 -0.388 0.000 1.200 60 P CA -0.718 61.873 63.100 -0.848 0.000 0.772 60 P CB -0.122 30.985 31.700 -0.988 0.000 0.855 61 P HA 0.100 nan 4.420 nan 0.000 0.272 61 P C -1.757 175.466 177.300 -0.128 0.000 1.230 61 P CA -1.181 61.841 63.100 -0.131 0.000 0.788 61 P CB -0.362 31.306 31.700 -0.054 0.000 0.949 62 P HA -0.094 nan 4.420 nan 0.000 0.214 62 P C 0.384 177.647 177.300 -0.061 0.000 1.163 62 P CA 1.646 64.704 63.100 -0.070 0.000 0.883 62 P CB 0.182 31.852 31.700 -0.049 0.000 0.788 63 E N -0.143 120.030 120.200 -0.045 0.000 2.156 63 E HA 0.522 4.874 4.350 0.002 0.000 0.279 63 E C -0.690 175.894 176.600 -0.027 0.000 0.965 63 E CA -1.103 55.277 56.400 -0.034 0.000 0.789 63 E CB 0.845 30.532 29.700 -0.021 0.000 1.098 63 E HN 0.120 nan 8.360 nan 0.000 0.397 64 A N 5.023 127.827 122.820 -0.026 0.000 2.567 64 A HA 0.038 4.359 4.320 0.002 0.000 0.240 64 A C 0.154 177.752 177.584 0.023 0.000 1.053 64 A CA 0.113 52.147 52.037 -0.005 0.000 0.755 64 A CB -0.268 18.731 19.000 -0.001 0.000 0.978 64 A HN 0.603 nan 8.150 nan 0.000 0.507 65 K N 3.093 123.529 120.400 0.059 0.000 2.412 65 K HA 0.109 4.430 4.320 0.002 0.000 0.281 65 K C -0.549 176.077 176.600 0.044 0.000 1.027 65 K CA 0.049 56.371 56.287 0.058 0.000 0.989 65 K CB 0.563 33.112 32.500 0.082 0.000 0.935 65 K HN 0.682 nan 8.250 nan 0.000 0.475 66 Q N 2.596 122.413 119.800 0.029 0.000 3.027 66 Q HA 0.122 4.464 4.340 0.002 0.000 0.260 66 Q C -0.297 175.714 176.000 0.020 0.000 1.379 66 Q CA -0.533 55.283 55.803 0.021 0.000 1.038 66 Q CB 0.161 28.907 28.738 0.013 0.000 1.578 66 Q HN 0.576 nan 8.270 nan 0.000 0.571 67 V N -2.055 117.875 119.914 0.026 0.000 3.160 67 V HA 0.475 4.597 4.120 0.002 0.000 0.310 67 V C -2.171 173.943 176.094 0.032 0.000 1.181 67 V CA -1.871 60.442 62.300 0.023 0.000 1.047 67 V CB 1.028 32.864 31.823 0.022 0.000 1.068 67 V HN 0.177 nan 8.190 nan 0.000 0.441 68 P HA 0.038 nan 4.420 nan 0.000 0.215 68 P C 0.093 177.427 177.300 0.055 0.000 1.153 68 P CA 1.325 64.455 63.100 0.049 0.000 0.853 68 P CB 0.166 31.904 31.700 0.064 0.000 0.788 69 V N -1.669 118.289 119.914 0.073 0.000 2.969 69 V HA 0.571 4.693 4.120 0.002 0.000 0.304 69 V C -1.394 174.708 176.094 0.014 0.000 1.192 69 V CA -0.319 62.004 62.300 0.038 0.000 0.962 69 V CB 2.225 34.050 31.823 0.004 0.000 1.045 69 V HN 0.195 nan 8.190 nan 0.000 0.428 70 S N 5.184 120.868 115.700 -0.027 0.000 2.627 70 S HA 0.854 5.325 4.470 0.002 0.000 0.283 70 S C -1.473 173.025 174.600 -0.170 0.000 1.127 70 S CA -0.680 57.442 58.200 -0.131 0.000 0.863 70 S CB 2.110 65.248 63.200 -0.105 0.000 1.121 70 S HN 1.332 nan 8.310 nan 0.000 0.479 71 Y N 0.550 120.493 120.300 -0.595 0.000 2.401 71 Y HA 0.586 5.138 4.550 0.002 0.000 0.330 71 Y C -2.232 173.248 175.900 -0.699 0.000 1.071 71 Y CA -0.783 57.009 58.100 -0.514 0.000 1.049 71 Y CB 1.362 39.527 38.460 -0.492 0.000 1.239 71 Y HN 0.814 nan 8.280 nan 0.000 0.437 72 Y N 4.109 124.097 120.300 -0.520 0.000 2.364 72 Y HA 0.524 5.076 4.550 0.002 0.000 0.340 72 Y C -0.634 175.034 175.900 -0.388 0.000 0.975 72 Y CA -0.961 56.941 58.100 -0.329 0.000 1.089 72 Y CB 1.883 40.213 38.460 -0.218 0.000 1.192 72 Y HN 0.534 nan 8.280 nan 0.000 0.454 73 D N 0.762 121.161 120.400 -0.001 0.000 2.362 73 D HA 0.050 4.692 4.640 0.002 0.000 0.232 73 D C 0.303 176.682 176.300 0.132 0.000 1.329 73 D CA -0.203 53.829 54.000 0.053 0.000 0.944 73 D CB 0.743 41.624 40.800 0.135 0.000 1.471 73 D HN 0.458 nan 8.370 nan 0.000 0.533 74 S N 1.041 116.796 115.700 0.091 0.000 2.537 74 S HA -0.157 4.314 4.470 0.002 0.000 0.240 74 S C 1.565 176.215 174.600 0.084 0.000 0.981 74 S CA 1.492 59.741 58.200 0.082 0.000 0.948 74 S CB -0.473 62.753 63.200 0.042 0.000 0.759 74 S HN 0.505 nan 8.310 nan 0.000 0.531 75 T N -2.789 111.829 114.554 0.108 0.000 3.044 75 T HA 0.167 4.519 4.350 0.002 0.000 0.250 75 T C 0.406 175.184 174.700 0.130 0.000 1.081 75 T CA -0.534 61.624 62.100 0.096 0.000 1.040 75 T CB -0.653 68.267 68.868 0.087 0.000 0.962 75 T HN 0.422 nan 8.240 nan 0.000 0.506 76 Y N 2.732 123.090 120.300 0.097 0.000 2.620 76 Y HA 0.360 4.911 4.550 0.002 0.000 0.330 76 Y C 0.622 176.573 175.900 0.085 0.000 1.186 76 Y CA -1.690 56.489 58.100 0.132 0.000 1.467 76 Y CB 0.133 38.724 38.460 0.219 0.000 1.262 76 Y HN 0.181 nan 8.280 nan 0.000 0.550 77 L N 4.726 125.494 121.223 -0.758 0.000 3.512 77 L HA -0.271 4.071 4.340 0.002 0.000 0.446 77 L C 0.583 177.267 176.870 -0.311 0.000 1.290 77 L CA 1.557 55.990 54.840 -0.678 0.000 0.871 77 L CB -1.825 39.660 42.059 -0.957 0.000 1.767 77 L HN 0.801 nan 8.230 nan 0.000 0.855 78 S N -3.957 111.638 115.700 -0.176 0.000 2.559 78 S HA 0.349 4.821 4.470 0.002 0.000 0.226 78 S C 0.733 175.290 174.600 -0.072 0.000 1.030 78 S CA 0.354 58.501 58.200 -0.089 0.000 0.956 78 S CB 0.456 63.637 63.200 -0.031 0.000 0.900 78 S HN 0.818 nan 8.310 nan 0.000 0.510 79 T N -0.626 113.873 114.554 -0.093 0.000 2.950 79 T HA 0.510 4.862 4.350 0.002 0.000 0.288 79 T C 0.054 174.671 174.700 -0.139 0.000 1.035 79 T CA -0.479 61.579 62.100 -0.069 0.000 1.028 79 T CB 1.314 70.162 68.868 -0.032 0.000 1.109 79 T HN -0.180 nan 8.240 nan 0.000 0.514 80 D N 0.797 121.145 120.400 -0.087 0.000 2.144 80 D HA -0.085 4.556 4.640 0.002 0.000 0.199 80 D C 1.806 178.020 176.300 -0.143 0.000 0.984 80 D CA 1.219 55.139 54.000 -0.133 0.000 0.834 80 D CB -0.388 40.469 40.800 0.096 0.000 0.955 80 D HN 0.553 nan 8.370 nan 0.000 0.465 81 N N 0.739 119.404 118.700 -0.058 0.000 2.043 81 N HA -0.135 4.607 4.740 0.002 0.000 0.193 81 N C 1.557 177.026 175.510 -0.069 0.000 1.037 81 N CA 1.056 54.084 53.050 -0.037 0.000 0.851 81 N CB -0.106 38.375 38.487 -0.010 0.000 1.027 81 N HN 0.317 nan 8.380 nan 0.000 0.422 82 E N 0.220 120.366 120.200 -0.089 0.000 2.110 82 E HA -0.143 4.209 4.350 0.002 0.000 0.193 82 E C 1.636 178.160 176.600 -0.126 0.000 0.988 82 E CA 0.933 57.282 56.400 -0.085 0.000 0.804 82 E CB 0.002 29.632 29.700 -0.117 0.000 0.745 82 E HN 0.393 nan 8.360 nan 0.000 0.458 83 K N 0.542 120.774 120.400 -0.280 0.000 2.155 83 K HA -0.130 4.191 4.320 0.002 0.000 0.203 83 K C 1.776 178.221 176.600 -0.259 0.000 1.052 83 K CA 1.266 57.306 56.287 -0.412 0.000 0.948 83 K CB -0.011 31.925 32.500 -0.940 0.000 0.728 83 K HN 0.024 nan 8.250 nan 0.000 0.448 84 D N 1.088 121.375 120.400 -0.188 0.000 2.117 84 D HA -0.171 4.471 4.640 0.002 0.000 0.198 84 D C 1.757 178.051 176.300 -0.010 0.000 0.982 84 D CA 1.151 55.138 54.000 -0.021 0.000 0.828 84 D CB -0.027 40.794 40.800 0.035 0.000 0.967 84 D HN 0.035 nan 8.370 nan 0.000 0.464 85 N N -1.388 117.310 118.700 -0.004 0.000 2.244 85 N HA -0.196 4.546 4.740 0.002 0.000 0.183 85 N C 1.602 177.131 175.510 0.032 0.000 1.016 85 N CA 0.939 53.994 53.050 0.008 0.000 0.866 85 N CB -0.327 38.166 38.487 0.009 0.000 0.980 85 N HN 0.299 nan 8.380 nan 0.000 0.430 86 Y N 0.427 120.694 120.300 -0.056 0.000 2.114 86 Y HA -0.121 4.430 4.550 0.002 0.000 0.284 86 Y C 2.094 177.993 175.900 -0.002 0.000 1.143 86 Y CA 1.471 59.564 58.100 -0.012 0.000 1.135 86 Y CB -0.675 37.767 38.460 -0.030 0.000 0.980 86 Y HN 0.154 nan 8.280 nan 0.000 0.499 87 L N 1.061 122.374 121.223 0.150 0.000 2.042 87 L HA -0.217 4.125 4.340 0.002 0.000 0.210 87 L C 2.111 178.936 176.870 -0.076 0.000 1.076 87 L CA 2.031 56.872 54.840 0.002 0.000 0.749 87 L CB -0.725 41.223 42.059 -0.185 0.000 0.893 87 L HN 0.161 nan 8.230 nan 0.000 0.432 88 K N -0.771 119.592 120.400 -0.061 0.000 2.097 88 K HA -0.025 4.297 4.320 0.002 0.000 0.205 88 K C 2.007 178.580 176.600 -0.045 0.000 1.050 88 K CA 0.973 57.230 56.287 -0.050 0.000 0.938 88 K CB -0.567 31.913 32.500 -0.033 0.000 0.718 88 K HN 0.561 nan 8.250 nan 0.000 0.442 89 G N 0.881 109.640 108.800 -0.068 0.000 2.421 89 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 89 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 89 G C 1.554 176.425 174.900 -0.049 0.000 1.171 89 G CA 0.616 45.676 45.100 -0.066 0.000 0.775 89 G HN 0.075 nan 8.290 nan 0.000 0.543 90 V N 1.039 120.883 119.914 -0.117 0.000 2.343 90 V HA -0.186 3.936 4.120 0.002 0.000 0.247 90 V C 3.167 179.341 176.094 0.133 0.000 1.051 90 V CA 2.353 64.654 62.300 0.002 0.000 1.036 90 V CB -0.934 30.854 31.823 -0.059 0.000 0.654 90 V HN 0.386 nan 8.190 nan 0.000 0.451 91 T N -0.682 113.903 114.554 0.051 0.000 2.788 91 T HA -0.243 4.108 4.350 0.002 0.000 0.268 91 T C 1.954 176.704 174.700 0.084 0.000 1.044 91 T CA 1.745 63.877 62.100 0.054 0.000 1.139 91 T CB -0.191 68.660 68.868 -0.028 0.000 0.867 91 T HN 0.436 nan 8.240 nan 0.000 0.454 92 K N 0.599 121.026 120.400 0.046 0.000 2.097 92 K HA 0.048 4.370 4.320 0.002 0.000 0.205 92 K C 2.109 178.737 176.600 0.047 0.000 1.050 92 K CA 0.869 57.179 56.287 0.039 0.000 0.938 92 K CB -0.184 32.326 32.500 0.017 0.000 0.718 92 K HN 0.301 nan 8.250 nan 0.000 0.442 93 L N -0.277 120.970 121.223 0.041 0.000 2.156 93 L HA -0.097 4.244 4.340 0.002 0.000 0.208 93 L C 2.044 178.872 176.870 -0.071 0.000 1.095 93 L CA 0.789 55.614 54.840 -0.025 0.000 0.770 93 L CB -0.306 41.712 42.059 -0.068 0.000 0.914 93 L HN 0.124 nan 8.230 nan 0.000 0.439 94 F N 0.492 120.399 119.950 -0.073 0.000 2.171 94 F HA -0.184 4.344 4.527 0.002 0.000 0.300 94 F C 2.661 178.448 175.800 -0.022 0.000 1.090 94 F CA 1.192 59.151 58.000 -0.070 0.000 1.293 94 F CB -0.060 38.882 39.000 -0.097 0.000 1.013 94 F HN 0.044 nan 8.300 nan 0.000 0.486 95 E N -0.069 120.226 120.200 0.158 0.000 2.106 95 E HA -0.211 4.140 4.350 0.002 0.000 0.192 95 E C 2.226 178.899 176.600 0.122 0.000 0.984 95 E CA 0.826 57.301 56.400 0.124 0.000 0.806 95 E CB -0.461 29.283 29.700 0.074 0.000 0.750 95 E HN 0.383 nan 8.360 nan 0.000 0.458 96 R N 0.712 121.250 120.500 0.062 0.000 2.073 96 R HA -0.081 4.260 4.340 0.002 0.000 0.234 96 R C 2.464 178.773 176.300 0.015 0.000 1.134 96 R CA 1.142 57.261 56.100 0.031 0.000 0.952 96 R CB -0.297 30.006 30.300 0.006 0.000 0.850 96 R HN 0.088 nan 8.270 nan 0.000 0.433 97 I N -0.282 120.279 120.570 -0.016 0.000 2.179 97 I HA -0.304 3.867 4.170 0.002 0.000 0.242 97 I C 2.078 178.209 176.117 0.023 0.000 1.088 97 I CA 1.367 62.642 61.300 -0.042 0.000 1.357 97 I CB -0.376 37.538 38.000 -0.144 0.000 1.051 97 I HN 0.256 nan 8.210 nan 0.000 0.409 98 Y N 1.558 121.834 120.300 -0.040 0.000 2.333 98 Y HA -0.288 4.263 4.550 0.002 0.000 0.290 98 Y C 2.780 178.671 175.900 -0.015 0.000 1.144 98 Y CA 1.478 59.566 58.100 -0.020 0.000 1.228 98 Y CB -0.230 38.232 38.460 0.004 0.000 0.985 98 Y HN 0.273 nan 8.280 nan 0.000 0.542 99 S N -1.111 114.623 115.700 0.057 0.000 2.507 99 S HA -0.060 4.411 4.470 0.002 0.000 0.235 99 S C 0.975 175.531 174.600 -0.075 0.000 0.988 99 S CA 0.429 58.625 58.200 -0.006 0.000 0.944 99 S CB -1.245 61.977 63.200 0.037 0.000 0.762 99 S HN 0.459 nan 8.310 nan 0.000 0.526 100 T N -1.138 113.362 114.554 -0.090 0.000 2.928 100 T HA 0.442 4.794 4.350 0.002 0.000 0.284 100 T C 0.185 174.805 174.700 -0.135 0.000 1.008 100 T CA -0.619 61.426 62.100 -0.092 0.000 1.057 100 T CB 1.289 70.116 68.868 -0.068 0.000 1.018 100 T HN -0.112 nan 8.240 nan 0.000 0.493 101 D N 0.379 120.714 120.400 -0.109 0.000 2.097 101 D HA -0.070 4.572 4.640 0.002 0.000 0.195 101 D C 1.907 178.144 176.300 -0.105 0.000 0.989 101 D CA 0.778 54.710 54.000 -0.114 0.000 0.827 101 D CB -0.295 40.456 40.800 -0.081 0.000 0.966 101 D HN 0.431 nan 8.370 nan 0.000 0.456 102 L N 0.685 121.858 121.223 -0.084 0.000 2.042 102 L HA -0.032 4.309 4.340 0.002 0.000 0.210 102 L C 2.197 179.019 176.870 -0.080 0.000 1.076 102 L CA 2.063 56.858 54.840 -0.074 0.000 0.749 102 L CB -0.906 41.114 42.059 -0.065 0.000 0.893 102 L HN 0.089 nan 8.230 nan 0.000 0.432 103 G N -1.145 107.602 108.800 -0.089 0.000 2.418 103 G HA2 -0.306 3.656 3.960 0.002 0.000 0.217 103 G HA3 -0.306 3.656 3.960 0.002 0.000 0.217 103 G C 1.792 176.649 174.900 -0.072 0.000 1.158 103 G CA 0.740 45.794 45.100 -0.078 0.000 0.771 103 G HN 0.411 nan 8.290 nan 0.000 0.545 104 R N -0.328 120.070 120.500 -0.170 0.000 2.081 104 R HA 0.008 4.350 4.340 0.002 0.000 0.235 104 R C 2.577 178.831 176.300 -0.077 0.000 1.131 104 R CA 1.465 57.422 56.100 -0.238 0.000 0.960 104 R CB -0.279 29.739 30.300 -0.469 0.000 0.856 104 R HN 0.384 nan 8.270 nan 0.000 0.436 105 M N 0.258 119.814 119.600 -0.072 0.000 2.067 105 M HA -0.171 4.310 4.480 0.002 0.000 0.260 105 M C 2.267 178.561 176.300 -0.011 0.000 1.069 105 M CA 1.276 56.556 55.300 -0.034 0.000 1.117 105 M CB -0.395 32.178 32.600 -0.045 0.000 1.334 105 M HN 0.211 nan 8.290 nan 0.000 0.407 106 L N 0.780 121.988 121.223 -0.025 0.000 2.012 106 L HA -0.185 4.156 4.340 0.002 0.000 0.210 106 L C 2.075 178.961 176.870 0.027 0.000 1.073 106 L CA 1.922 56.751 54.840 -0.017 0.000 0.748 106 L CB -0.637 41.393 42.059 -0.049 0.000 0.891 106 L HN 0.262 nan 8.230 nan 0.000 0.431 107 L N -1.378 119.871 121.223 0.043 0.000 2.093 107 L HA -0.170 4.171 4.340 0.002 0.000 0.208 107 L C 2.328 179.251 176.870 0.089 0.000 1.085 107 L CA 1.512 56.399 54.840 0.077 0.000 0.755 107 L CB -0.898 41.228 42.059 0.111 0.000 0.904 107 L HN 0.279 nan 8.230 nan 0.000 0.435 108 T N -0.967 113.645 114.554 0.096 0.000 2.708 108 T HA -0.172 4.179 4.350 0.002 0.000 0.266 108 T C 2.143 176.920 174.700 0.128 0.000 1.037 108 T CA 1.728 63.896 62.100 0.113 0.000 1.146 108 T CB -0.133 68.789 68.868 0.090 0.000 0.865 108 T HN 0.272 nan 8.240 nan 0.000 0.435 109 S N 1.151 116.921 115.700 0.116 0.000 2.370 109 S HA -0.033 4.439 4.470 0.002 0.000 0.226 109 S C 2.049 176.828 174.600 0.297 0.000 1.033 109 S CA 0.955 59.265 58.200 0.183 0.000 1.011 109 S CB -0.474 62.764 63.200 0.062 0.000 0.852 109 S HN 0.404 nan 8.310 nan 0.000 0.457 110 I N 1.087 121.785 120.570 0.214 0.000 2.208 110 I HA -0.165 4.007 4.170 0.002 0.000 0.245 110 I C 2.157 178.372 176.117 0.163 0.000 1.097 110 I CA 0.977 62.398 61.300 0.202 0.000 1.363 110 I CB -0.402 37.686 38.000 0.147 0.000 1.051 110 I HN 0.152 nan 8.210 nan 0.000 0.413 111 V N 0.606 120.611 119.914 0.151 0.000 2.427 111 V HA -0.236 3.885 4.120 0.002 0.000 0.248 111 V C 2.376 178.540 176.094 0.117 0.000 1.051 111 V CA 1.758 64.144 62.300 0.142 0.000 1.048 111 V CB -0.704 31.225 31.823 0.176 0.000 0.666 111 V HN 0.373 nan 8.190 nan 0.000 0.456 112 R N 0.306 120.887 120.500 0.135 0.000 2.236 112 R HA 0.052 4.393 4.340 0.002 0.000 0.208 112 R C 1.715 178.035 176.300 0.034 0.000 1.036 112 R CA 0.698 56.864 56.100 0.110 0.000 1.001 112 R CB -0.298 30.099 30.300 0.162 0.000 0.896 112 R HN 0.517 nan 8.270 nan 0.000 0.464 113 G N 1.442 110.231 108.800 -0.018 0.000 3.353 113 G HA2 0.120 4.082 3.960 0.002 0.000 0.247 113 G HA3 0.120 4.082 3.960 0.002 0.000 0.247 113 G C 0.101 174.883 174.900 -0.196 0.000 1.025 113 G CA -0.364 44.506 45.100 -0.383 0.000 1.863 113 G HN 0.122 nan 8.290 nan 0.000 0.635 114 I N 1.084 121.608 120.570 -0.078 0.000 2.618 114 I HA 0.073 4.244 4.170 0.002 0.000 0.284 114 I C -1.730 174.413 176.117 0.044 0.000 1.146 114 I CA -1.580 59.731 61.300 0.018 0.000 1.425 114 I CB 1.125 39.154 38.000 0.048 0.000 1.383 114 I HN 0.086 nan 8.210 nan 0.000 0.562 115 P HA -0.100 nan 4.420 nan 0.000 0.262 115 P C -0.368 177.060 177.300 0.212 0.000 1.182 115 P CA -0.009 63.173 63.100 0.138 0.000 0.761 115 P CB 0.219 31.993 31.700 0.124 0.000 0.795 116 F N 3.495 123.468 119.950 0.040 0.000 2.595 116 F HA 0.095 4.623 4.527 0.002 0.000 0.359 116 F C -0.020 175.823 175.800 0.071 0.000 1.147 116 F CA -0.227 57.754 58.000 -0.031 0.000 1.341 116 F CB 0.226 39.025 39.000 -0.335 0.000 1.104 116 F HN 0.351 nan 8.300 nan 0.000 0.603 117 W N 5.663 126.312 121.300 -1.085 0.000 1.606 117 W HA 0.361 5.023 4.660 0.002 0.000 0.455 117 W C 0.872 176.770 176.519 -1.035 0.000 0.711 117 W CA -0.737 56.120 57.345 -0.813 0.000 1.876 117 W CB 0.404 29.494 29.460 -0.616 0.000 1.776 117 W HN 0.666 nan 8.180 nan 0.000 0.229 118 G N 0.179 108.686 108.800 -0.488 0.000 3.820 118 G HA2 0.238 4.199 3.960 0.002 0.000 0.293 118 G HA3 0.238 4.199 3.960 0.002 0.000 0.293 118 G C 1.191 176.146 174.900 0.093 0.000 1.152 118 G CA 0.085 45.112 45.100 -0.122 0.000 0.921 118 G HN 0.504 nan 8.290 nan 0.000 0.544 119 G N -0.068 108.704 108.800 -0.047 0.000 2.777 119 G HA2 0.135 4.096 3.960 0.002 0.000 0.211 119 G HA3 0.135 4.096 3.960 0.002 0.000 0.211 119 G C 0.864 175.762 174.900 -0.004 0.000 1.149 119 G CA 0.359 45.440 45.100 -0.031 0.000 0.785 119 G HN 0.462 nan 8.290 nan 0.000 0.536 120 S N 0.414 116.120 115.700 0.009 0.000 2.549 120 S HA 0.307 4.779 4.470 0.002 0.000 0.279 120 S C 1.640 176.271 174.600 0.050 0.000 1.321 120 S CA 0.373 58.587 58.200 0.023 0.000 1.054 120 S CB 0.927 64.146 63.200 0.033 0.000 0.899 120 S HN 0.326 nan 8.310 nan 0.000 0.497 121 T N 2.525 117.102 114.554 0.037 0.000 3.122 121 T HA 0.367 4.718 4.350 0.002 0.000 0.250 121 T C 0.302 175.027 174.700 0.041 0.000 1.067 121 T CA -0.040 62.086 62.100 0.043 0.000 0.966 121 T CB -0.530 68.356 68.868 0.031 0.000 1.002 121 T HN 0.504 nan 8.240 nan 0.000 0.542 122 I N 3.267 123.861 120.570 0.040 0.000 2.382 122 I HA 0.258 4.430 4.170 0.002 0.000 0.286 122 I C 0.758 176.904 176.117 0.048 0.000 1.002 122 I CA -0.915 60.408 61.300 0.038 0.000 1.135 122 I CB 1.901 39.918 38.000 0.029 0.000 1.288 122 I HN 0.059 nan 8.210 nan 0.000 0.448 123 D N 2.373 122.803 120.400 0.051 0.000 2.263 123 D HA -0.208 4.433 4.640 0.002 0.000 0.208 123 D C 1.586 177.918 176.300 0.054 0.000 0.971 123 D CA 1.302 55.338 54.000 0.060 0.000 0.867 123 D CB -0.134 40.702 40.800 0.060 0.000 0.929 123 D HN 0.465 nan 8.370 nan 0.000 0.492 124 T N -1.213 113.367 114.554 0.043 0.000 3.148 124 T HA 0.033 4.385 4.350 0.002 0.000 0.253 124 T C 0.030 174.752 174.700 0.037 0.000 1.134 124 T CA -0.060 62.062 62.100 0.037 0.000 1.051 124 T CB -0.142 68.743 68.868 0.029 0.000 0.959 124 T HN 0.181 nan 8.240 nan 0.000 0.525 125 E N 0.555 120.781 120.200 0.042 0.000 2.222 125 E HA 0.496 4.847 4.350 0.002 0.000 0.267 125 E C -1.617 175.016 176.600 0.055 0.000 0.884 125 E CA -0.823 55.603 56.400 0.044 0.000 0.764 125 E CB 2.236 31.958 29.700 0.037 0.000 1.169 125 E HN 0.094 nan 8.360 nan 0.000 0.413 126 L N 3.044 124.309 121.223 0.070 0.000 2.295 126 L HA 0.445 4.787 4.340 0.002 0.000 0.285 126 L C -0.879 176.106 176.870 0.191 0.000 1.035 126 L CA 0.043 54.942 54.840 0.098 0.000 0.806 126 L CB 0.718 42.819 42.059 0.070 0.000 1.214 126 L HN 0.401 nan 8.230 nan 0.000 0.426 127 K N 3.424 123.894 120.400 0.116 0.000 2.498 127 K HA 0.477 4.799 4.320 0.002 0.000 0.254 127 K C -1.448 174.910 176.600 -0.402 0.000 0.933 127 K CA -0.772 55.479 56.287 -0.059 0.000 0.806 127 K CB 2.277 34.726 32.500 -0.085 0.000 1.301 127 K HN 0.430 nan 8.250 nan 0.000 0.432 128 V N 4.643 123.929 119.914 -1.046 0.000 3.096 128 V HA 0.215 4.336 4.120 0.002 0.000 0.306 128 V C -0.035 175.679 176.094 -0.633 0.000 1.088 128 V CA -0.039 61.402 62.300 -1.432 0.000 1.129 128 V CB 0.689 31.506 31.823 -1.677 0.000 1.014 128 V HN 0.646 nan 8.190 nan 0.000 0.486 129 I N 4.934 125.224 120.570 -0.467 0.000 2.291 129 I HA 0.242 4.413 4.170 0.002 0.000 0.290 129 I C 0.632 176.626 176.117 -0.205 0.000 1.050 129 I CA -0.414 60.754 61.300 -0.221 0.000 1.245 129 I CB 1.203 39.154 38.000 -0.081 0.000 1.405 129 I HN 0.826 nan 8.210 nan 0.000 0.478 130 D N 2.317 122.606 120.400 -0.183 0.000 2.392 130 D HA -0.159 4.482 4.640 0.002 0.000 0.228 130 D C 1.525 177.751 176.300 -0.123 0.000 1.003 130 D CA 0.730 54.632 54.000 -0.164 0.000 0.917 130 D CB -0.277 40.437 40.800 -0.143 0.000 0.890 130 D HN 0.554 nan 8.370 nan 0.000 0.532 131 T N -3.412 111.082 114.554 -0.100 0.000 3.148 131 T HA 0.013 4.364 4.350 0.002 0.000 0.253 131 T C 0.928 175.609 174.700 -0.032 0.000 1.134 131 T CA -0.248 61.800 62.100 -0.086 0.000 1.051 131 T CB -0.311 68.513 68.868 -0.073 0.000 0.959 131 T HN -0.042 nan 8.240 nan 0.000 0.525 132 N N 1.113 119.791 118.700 -0.035 0.000 2.466 132 N HA 0.286 5.027 4.740 0.002 0.000 0.251 132 N C -0.656 174.844 175.510 -0.016 0.000 1.164 132 N CA -0.112 52.939 53.050 0.001 0.000 0.888 132 N CB -0.240 38.251 38.487 0.008 0.000 1.177 132 N HN 0.444 nan 8.380 nan 0.000 0.498 133 C N -0.048 119.228 119.300 -0.040 0.000 3.285 133 C HA 0.695 5.156 4.460 0.002 0.000 0.320 133 C C -0.162 174.774 174.990 -0.090 0.000 1.411 133 C CA -1.077 57.905 59.018 -0.059 0.000 1.429 133 C CB 1.578 29.277 27.740 -0.068 0.000 1.812 133 C HN 0.353 nan 8.230 nan 0.000 0.454 134 I N -0.729 119.755 120.570 -0.143 0.000 2.828 134 I HA 0.562 4.733 4.170 0.002 0.000 0.302 134 I C -1.033 174.985 176.117 -0.166 0.000 1.101 134 I CA -0.603 60.578 61.300 -0.198 0.000 1.031 134 I CB 1.749 39.539 38.000 -0.350 0.000 1.231 134 I HN 0.599 nan 8.210 nan 0.000 0.427 135 N N 2.735 121.337 118.700 -0.164 0.000 2.439 135 N HA 0.445 5.186 4.740 0.002 0.000 0.249 135 N C -1.115 174.341 175.510 -0.090 0.000 1.003 135 N CA -0.600 52.404 53.050 -0.077 0.000 0.942 135 N CB 1.935 40.273 38.487 -0.248 0.000 1.115 135 N HN 0.337 nan 8.380 nan 0.000 0.505 136 V N 4.431 124.340 119.914 -0.009 0.000 2.348 136 V HA 0.266 4.388 4.120 0.002 0.000 0.270 136 V C 0.433 176.569 176.094 0.070 0.000 1.037 136 V CA -0.641 61.640 62.300 -0.033 0.000 0.872 136 V CB 0.467 32.276 31.823 -0.023 0.000 1.002 136 V HN 0.588 nan 8.190 nan 0.000 0.464 137 I N 5.245 125.851 120.570 0.059 0.000 2.556 137 I HA 0.158 4.330 4.170 0.002 0.000 0.284 137 I C 0.582 176.745 176.117 0.077 0.000 1.114 137 I CA 0.067 61.422 61.300 0.090 0.000 1.418 137 I CB 0.561 38.605 38.000 0.074 0.000 1.394 137 I HN 0.553 nan 8.210 nan 0.000 0.552 138 Q N 7.345 127.184 119.800 0.066 0.000 2.199 138 Q HA 0.300 4.642 4.340 0.002 0.000 0.232 138 Q C -1.614 174.405 176.000 0.032 0.000 0.969 138 Q CA -1.890 53.939 55.803 0.043 0.000 0.925 138 Q CB 0.331 29.084 28.738 0.025 0.000 1.198 138 Q HN 0.293 nan 8.270 nan 0.000 0.494 139 P HA -0.179 nan 4.420 nan 0.000 0.216 139 P C 0.404 177.708 177.300 0.006 0.000 1.150 139 P CA 1.600 64.708 63.100 0.013 0.000 0.843 139 P CB 0.149 31.855 31.700 0.009 0.000 0.787 140 D N -2.050 118.353 120.400 0.005 0.000 2.363 140 D HA 0.058 4.700 4.640 0.002 0.000 0.226 140 D C 1.443 177.745 176.300 0.003 0.000 1.020 140 D CA 0.761 54.761 54.000 0.000 0.000 0.892 140 D CB -0.893 39.905 40.800 -0.004 0.000 0.900 140 D HN 0.267 nan 8.370 nan 0.000 0.531 141 G N -0.119 108.687 108.800 0.010 0.000 2.217 141 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 141 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 141 G C 0.563 175.490 174.900 0.044 0.000 0.990 141 G CA 0.430 45.540 45.100 0.016 0.000 0.627 141 G HN 0.806 nan 8.290 nan 0.000 0.522 142 S N -0.038 115.684 115.700 0.037 0.000 2.626 142 S HA 0.709 5.180 4.470 0.002 0.000 0.257 142 S C -0.017 174.653 174.600 0.117 0.000 1.288 142 S CA 0.347 58.572 58.200 0.042 0.000 0.980 142 S CB 1.112 64.291 63.200 -0.034 0.000 0.975 142 S HN 1.806 nan 8.310 nan 0.000 0.577 143 Y N -1.498 118.787 120.300 -0.024 0.000 2.605 143 Y HA 0.785 5.336 4.550 0.002 0.000 0.343 143 Y C -0.587 175.296 175.900 -0.029 0.000 1.036 143 Y CA -1.468 56.614 58.100 -0.030 0.000 1.065 143 Y CB 1.359 39.794 38.460 -0.042 0.000 1.288 143 Y HN 0.857 nan 8.280 nan 0.000 0.481 144 R N 1.800 122.317 120.500 0.028 0.000 2.532 144 R HA 0.477 4.819 4.340 0.002 0.000 0.297 144 R C -1.270 175.081 176.300 0.084 0.000 0.984 144 R CA -0.733 55.334 56.100 -0.055 0.000 0.884 144 R CB 1.877 32.169 30.300 -0.013 0.000 1.182 144 R HN 0.923 nan 8.270 nan 0.000 0.442 145 S N 2.741 118.472 115.700 0.051 0.000 2.481 145 S HA 0.088 4.559 4.470 0.002 0.000 0.276 145 S C -0.474 174.139 174.600 0.023 0.000 1.247 145 S CA -0.252 57.989 58.200 0.069 0.000 1.053 145 S CB 0.626 63.856 63.200 0.051 0.000 0.925 145 S HN 0.651 nan 8.310 nan 0.000 0.491 146 E N 3.808 124.011 120.200 0.004 0.000 2.210 146 E HA 0.271 4.623 4.350 0.002 0.000 0.266 146 E C -0.763 175.850 176.600 0.022 0.000 0.883 146 E CA -0.644 55.775 56.400 0.031 0.000 0.761 146 E CB 1.103 30.839 29.700 0.060 0.000 1.156 146 E HN 0.723 nan 8.360 nan 0.000 0.412 147 E N 3.266 123.505 120.200 0.065 0.000 2.398 147 E HA 0.266 4.617 4.350 0.002 0.000 0.263 147 E C -0.245 176.416 176.600 0.102 0.000 1.046 147 E CA 0.124 56.569 56.400 0.075 0.000 0.908 147 E CB 0.772 30.553 29.700 0.135 0.000 0.963 147 E HN 0.389 nan 8.360 nan 0.000 0.431 148 L N -0.469 120.802 121.223 0.080 0.000 2.600 148 L HA 0.535 4.876 4.340 0.002 0.000 0.257 148 L C -0.397 176.527 176.870 0.091 0.000 1.048 148 L CA -1.045 53.872 54.840 0.128 0.000 0.869 148 L CB 1.636 43.771 42.059 0.126 0.000 1.482 148 L HN 0.195 nan 8.230 nan 0.000 0.408 149 N N 0.073 118.838 118.700 0.108 0.000 2.510 149 N HA 0.369 5.110 4.740 0.002 0.000 0.186 149 N C -0.629 174.911 175.510 0.051 0.000 1.051 149 N CA 0.527 53.625 53.050 0.081 0.000 0.877 149 N CB 0.667 39.210 38.487 0.094 0.000 1.183 149 N HN 0.537 nan 8.380 nan 0.000 0.443 150 L N 0.281 121.539 121.223 0.059 0.000 2.472 150 L HA 0.590 4.932 4.340 0.002 0.000 0.260 150 L C -1.722 175.151 176.870 0.004 0.000 0.963 150 L CA -0.754 54.101 54.840 0.024 0.000 0.829 150 L CB 2.196 44.316 42.059 0.100 0.000 1.348 150 L HN -0.267 nan 8.230 nan 0.000 0.408 151 V N 5.481 125.318 119.914 -0.128 0.000 2.531 151 V HA 0.549 4.670 4.120 0.002 0.000 0.301 151 V C -0.546 175.615 176.094 0.111 0.000 1.034 151 V CA -0.578 61.690 62.300 -0.052 0.000 0.865 151 V CB 1.885 33.506 31.823 -0.336 0.000 0.995 151 V HN 0.502 nan 8.190 nan 0.000 0.424 152 I N 5.840 126.545 120.570 0.225 0.000 2.331 152 I HA 0.539 4.710 4.170 0.002 0.000 0.292 152 I C -0.131 176.226 176.117 0.400 0.000 0.998 152 I CA -0.203 61.287 61.300 0.316 0.000 1.267 152 I CB 1.228 39.429 38.000 0.335 0.000 1.386 152 I HN 0.545 nan 8.210 nan 0.000 0.476 153 I N 3.341 124.168 120.570 0.428 0.000 2.969 153 I HA 0.677 4.848 4.170 0.002 0.000 0.307 153 I C 0.512 176.851 176.117 0.371 0.000 1.149 153 I CA -0.560 60.971 61.300 0.387 0.000 1.008 153 I CB 2.326 40.562 38.000 0.394 0.000 1.232 153 I HN 0.630 nan 8.210 nan 0.000 0.435 154 G N 4.519 113.417 108.800 0.163 0.000 2.636 154 G HA2 0.343 4.305 3.960 0.002 0.000 0.246 154 G HA3 0.343 4.305 3.960 0.002 0.000 0.246 154 G C -2.642 172.406 174.900 0.247 0.000 1.216 154 G CA -0.815 44.363 45.100 0.131 0.000 0.854 154 G HN 0.435 nan 8.290 nan 0.000 0.572 155 P HA 0.079 nan 4.420 nan 0.000 0.271 155 P C 0.415 177.828 177.300 0.189 0.000 1.233 155 P CA -0.211 63.068 63.100 0.298 0.000 0.789 155 P CB 1.322 33.238 31.700 0.359 0.000 0.951 156 S N 0.355 116.137 115.700 0.136 0.000 2.298 156 S HA 0.326 4.797 4.470 0.002 0.000 0.245 156 S C 1.893 176.545 174.600 0.087 0.000 1.230 156 S CA 0.350 58.594 58.200 0.073 0.000 1.009 156 S CB -0.603 62.623 63.200 0.043 0.000 1.019 156 S HN 0.476 nan 8.310 nan 0.000 0.459 157 A N 0.757 123.632 122.820 0.091 0.000 1.873 157 A HA -0.064 4.257 4.320 0.002 0.000 0.218 157 A C 0.988 178.643 177.584 0.119 0.000 1.193 157 A CA 1.805 53.946 52.037 0.173 0.000 0.629 157 A CB -0.951 18.188 19.000 0.232 0.000 0.826 157 A HN 0.732 nan 8.150 nan 0.000 0.447 158 D N -0.302 120.087 120.400 -0.019 0.000 2.344 158 D HA 0.283 4.924 4.640 0.002 0.000 0.253 158 D C 0.854 177.028 176.300 -0.210 0.000 1.255 158 D CA -0.125 53.640 54.000 -0.392 0.000 0.894 158 D CB 0.143 40.781 40.800 -0.271 0.000 1.067 158 D HN 0.340 nan 8.370 nan 0.000 0.492 159 I N 3.877 124.298 120.570 -0.248 0.000 2.614 159 I HA -0.176 3.995 4.170 0.002 0.000 0.258 159 I C 1.865 177.855 176.117 -0.212 0.000 1.189 159 I CA 0.690 61.899 61.300 -0.152 0.000 1.462 159 I CB -0.131 37.702 38.000 -0.279 0.000 1.092 159 I HN 0.555 nan 8.210 nan 0.000 0.442 160 I N -1.720 118.624 120.570 -0.376 0.000 3.904 160 I HA 0.160 4.331 4.170 0.002 0.000 0.333 160 I C 0.728 176.496 176.117 -0.583 0.000 1.361 160 I CA -0.259 60.732 61.300 -0.515 0.000 1.116 160 I CB -0.124 37.564 38.000 -0.520 0.000 1.028 160 I HN 0.009 nan 8.210 nan 0.000 0.398 161 Q N 2.313 121.926 119.800 -0.311 0.000 2.377 161 Q HA 0.380 4.721 4.340 0.002 0.000 0.249 161 Q C -1.357 174.675 176.000 0.053 0.000 1.005 161 Q CA -0.204 55.493 55.803 -0.176 0.000 0.912 161 Q CB 0.448 29.160 28.738 -0.042 0.000 1.223 161 Q HN 0.248 nan 8.270 nan 0.000 0.459 162 F N 2.600 122.617 119.950 0.112 0.000 2.422 162 F HA 0.606 5.134 4.527 0.002 0.000 0.333 162 F C 0.245 176.142 175.800 0.162 0.000 1.095 162 F CA -1.009 57.098 58.000 0.178 0.000 1.038 162 F CB 1.221 40.368 39.000 0.245 0.000 1.156 162 F HN 0.646 nan 8.300 nan 0.000 0.483 163 E N -0.081 120.357 120.200 0.396 0.000 2.409 163 E HA 0.445 4.797 4.350 0.002 0.000 0.280 163 E C -2.118 174.632 176.600 0.250 0.000 1.079 163 E CA -1.057 55.503 56.400 0.267 0.000 0.840 163 E CB 1.487 31.288 29.700 0.168 0.000 1.309 163 E HN 0.575 nan 8.360 nan 0.000 0.447 164 C N 2.075 121.489 119.300 0.190 0.000 2.281 164 C HA 0.745 5.207 4.460 0.002 0.000 0.325 164 C C -0.899 174.162 174.990 0.119 0.000 1.282 164 C CA -0.078 59.045 59.018 0.175 0.000 1.640 164 C CB -0.656 27.200 27.740 0.194 0.000 2.288 164 C HN 0.725 nan 8.230 nan 0.000 0.507 165 K N 4.285 124.782 120.400 0.161 0.000 2.509 165 K HA 0.692 5.013 4.320 0.002 0.000 0.266 165 K C -0.693 176.018 176.600 0.184 0.000 0.987 165 K CA -0.508 55.848 56.287 0.115 0.000 0.868 165 K CB 1.417 33.945 32.500 0.047 0.000 1.421 165 K HN 0.472 nan 8.250 nan 0.000 0.444 166 S N 0.359 116.141 115.700 0.136 0.000 2.655 166 S HA 0.279 4.751 4.470 0.002 0.000 0.265 166 S C -0.602 174.079 174.600 0.134 0.000 1.240 166 S CA -0.761 57.564 58.200 0.208 0.000 0.986 166 S CB 0.123 63.421 63.200 0.163 0.000 0.985 166 S HN 0.475 nan 8.310 nan 0.000 0.562 167 F N 1.978 121.953 119.950 0.041 0.000 2.538 167 F HA 0.432 4.960 4.527 0.001 0.000 0.371 167 F C 1.221 176.970 175.800 -0.085 0.000 1.087 167 F CA 1.251 59.181 58.000 -0.118 0.000 1.250 167 F CB -0.617 38.329 39.000 -0.089 0.000 1.110 167 F HN 0.855 nan 8.300 nan 0.000 0.570 168 G N 4.769 113.208 108.800 -0.602 0.000 2.583 168 G HA2 -0.274 3.687 3.960 0.002 0.000 0.292 168 G HA3 -0.274 3.687 3.960 0.002 0.000 0.292 168 G C -0.441 174.263 174.900 -0.327 0.000 1.203 168 G CA 0.239 45.142 45.100 -0.329 0.000 0.987 168 G HN 0.952 nan 8.290 nan 0.000 0.554 169 H N 0.573 119.665 119.070 0.037 0.000 2.679 169 H HA 0.433 4.991 4.556 0.003 0.000 0.367 169 H C -0.745 174.628 175.328 0.076 0.000 1.162 169 H CA -0.301 55.774 56.048 0.046 0.000 1.181 169 H CB 1.808 31.587 29.762 0.029 0.000 1.693 169 H HN 0.466 nan 8.280 nan 0.000 0.538 170 D N 2.443 122.962 120.400 0.198 0.000 2.600 170 D HA 0.002 4.644 4.640 0.002 0.000 0.226 170 D C 1.337 177.709 176.300 0.119 0.000 1.119 170 D CA -0.112 53.975 54.000 0.145 0.000 1.051 170 D CB -0.192 40.684 40.800 0.128 0.000 1.106 170 D HN 0.376 nan 8.370 nan 0.000 0.491 171 V N 0.810 120.793 119.914 0.116 0.000 2.970 171 V HA -0.040 4.081 4.120 0.002 0.000 0.260 171 V C 1.663 177.791 176.094 0.056 0.000 1.100 171 V CA 0.910 63.259 62.300 0.081 0.000 1.122 171 V CB -0.591 31.280 31.823 0.080 0.000 0.721 171 V HN 0.400 nan 8.190 nan 0.000 0.483 172 L N 0.478 121.736 121.223 0.059 0.000 2.592 172 L HA 0.321 4.662 4.340 0.002 0.000 0.227 172 L C 0.794 177.669 176.870 0.008 0.000 1.127 172 L CA 0.133 54.993 54.840 0.033 0.000 0.884 172 L CB -0.607 41.480 42.059 0.046 0.000 1.065 172 L HN 0.404 nan 8.230 nan 0.000 0.457 173 N N 0.272 118.990 118.700 0.029 0.000 2.725 173 N HA -0.211 4.531 4.740 0.002 0.000 0.249 173 N C 0.928 176.442 175.510 0.007 0.000 1.103 173 N CA 0.620 53.681 53.050 0.018 0.000 0.707 173 N CB -1.525 36.955 38.487 -0.012 0.000 1.043 173 N HN 0.374 nan 8.380 nan 0.000 0.553 174 L N -0.103 121.149 121.223 0.048 0.000 2.201 174 L HA -0.112 4.229 4.340 0.002 0.000 0.212 174 L C 2.482 179.428 176.870 0.127 0.000 1.105 174 L CA 1.930 56.826 54.840 0.094 0.000 0.775 174 L CB -0.563 41.596 42.059 0.166 0.000 0.913 174 L HN 0.388 nan 8.230 nan 0.000 0.440 175 T N -3.076 111.549 114.554 0.117 0.000 3.118 175 T HA -0.025 4.326 4.350 0.002 0.000 0.260 175 T C 1.421 176.190 174.700 0.115 0.000 1.139 175 T CA 0.321 62.502 62.100 0.135 0.000 1.085 175 T CB -0.045 68.905 68.868 0.137 0.000 0.934 175 T HN 0.383 nan 8.240 nan 0.000 0.518 176 R N 0.872 121.418 120.500 0.077 0.000 2.569 176 R HA 0.261 4.602 4.340 0.002 0.000 0.422 176 R C 0.359 176.671 176.300 0.019 0.000 0.980 176 R CA -0.019 56.113 56.100 0.053 0.000 1.164 176 R CB 0.235 30.559 30.300 0.040 0.000 1.520 176 R HN 0.388 nan 8.270 nan 0.000 0.567 177 N N -0.443 118.259 118.700 0.004 0.000 2.241 177 N HA 0.093 4.834 4.740 0.002 0.000 0.238 177 N C 0.854 176.360 175.510 -0.007 0.000 1.244 177 N CA 0.343 53.355 53.050 -0.065 0.000 0.880 177 N CB 1.115 39.479 38.487 -0.205 0.000 1.179 177 N HN 0.171 nan 8.380 nan 0.000 0.513 178 G N -0.015 108.839 108.800 0.091 0.000 2.179 178 G HA2 -0.380 3.581 3.960 0.002 0.000 0.260 178 G HA3 -0.380 3.581 3.960 0.002 0.000 0.260 178 G C 0.350 175.418 174.900 0.281 0.000 0.977 178 G CA 0.692 45.884 45.100 0.154 0.000 0.641 178 G HN 0.318 nan 8.290 nan 0.000 0.533 179 Y N 0.579 120.912 120.300 0.055 0.000 2.230 179 Y HA 0.421 4.973 4.550 0.003 0.000 0.294 179 Y C 2.109 178.096 175.900 0.145 0.000 1.120 179 Y CA 1.273 59.456 58.100 0.139 0.000 1.129 179 Y CB -0.526 38.064 38.460 0.216 0.000 1.040 179 Y HN 1.363 nan 8.280 nan 0.000 0.519 180 G N -0.105 108.877 108.800 0.303 0.000 2.690 180 G HA2 0.174 4.136 3.960 0.002 0.000 0.686 180 G HA3 0.174 4.136 3.960 0.002 0.000 0.686 180 G C -0.550 174.470 174.900 0.200 0.000 1.277 180 G CA -0.345 44.875 45.100 0.199 0.000 0.799 180 G HN 0.777 nan 8.290 nan 0.000 0.613 181 S N -1.171 114.627 115.700 0.162 0.000 2.596 181 S HA 0.800 5.271 4.470 0.002 0.000 0.270 181 S C -0.190 174.492 174.600 0.136 0.000 1.155 181 S CA 0.084 58.375 58.200 0.151 0.000 0.827 181 S CB 1.683 64.981 63.200 0.163 0.000 1.130 181 S HN 1.631 nan 8.310 nan 0.000 0.467 182 T N 3.225 117.854 114.554 0.125 0.000 2.871 182 T HA 0.212 4.564 4.350 0.002 0.000 0.296 182 T C -0.313 174.464 174.700 0.129 0.000 0.998 182 T CA 0.160 62.316 62.100 0.093 0.000 1.162 182 T CB -0.020 68.891 68.868 0.072 0.000 0.947 182 T HN 0.466 nan 8.240 nan 0.000 0.536 183 Q N 1.972 121.807 119.800 0.059 0.000 2.266 183 Q HA 0.397 4.738 4.340 0.002 0.000 0.261 183 Q C -1.109 174.873 176.000 -0.030 0.000 0.985 183 Q CA -0.511 55.364 55.803 0.121 0.000 0.873 183 Q CB 1.690 30.507 28.738 0.131 0.000 1.306 183 Q HN 0.654 nan 8.270 nan 0.000 0.447 184 Y N 0.852 121.241 120.300 0.150 0.000 2.328 184 Y HA 0.438 4.990 4.550 0.002 0.000 0.336 184 Y C 0.056 176.059 175.900 0.172 0.000 0.960 184 Y CA -0.451 57.749 58.100 0.165 0.000 1.134 184 Y CB 1.226 39.780 38.460 0.157 0.000 1.166 184 Y HN 0.405 nan 8.280 nan 0.000 0.464 185 I N 4.982 125.720 120.570 0.280 0.000 2.307 185 I HA 0.355 4.527 4.170 0.002 0.000 0.289 185 I C -0.117 176.204 176.117 0.340 0.000 1.021 185 I CA -0.602 60.862 61.300 0.273 0.000 1.224 185 I CB 0.699 38.815 38.000 0.194 0.000 1.376 185 I HN 0.451 nan 8.210 nan 0.000 0.470 186 R N 6.257 126.966 120.500 0.348 0.000 2.248 186 R HA 0.467 4.809 4.340 0.002 0.000 0.328 186 R C -1.071 175.499 176.300 0.451 0.000 1.067 186 R CA -0.057 56.270 56.100 0.379 0.000 0.924 186 R CB 0.656 31.152 30.300 0.326 0.000 1.013 186 R HN 0.423 nan 8.270 nan 0.000 0.454 187 F N 0.779 120.840 119.950 0.185 0.000 2.641 187 F HA 0.334 4.862 4.527 0.002 0.000 0.308 187 F C -1.231 174.544 175.800 -0.042 0.000 1.105 187 F CA -0.573 57.280 58.000 -0.245 0.000 0.964 187 F CB 2.251 41.119 39.000 -0.220 0.000 1.294 187 F HN 0.341 nan 8.300 nan 0.000 0.442 188 S N 5.305 120.249 115.700 -1.261 0.000 2.594 188 S HA 0.521 4.993 4.470 0.002 0.000 0.296 188 S C -2.468 171.587 174.600 -0.909 0.000 1.124 188 S CA -1.478 56.483 58.200 -0.397 0.000 1.011 188 S CB 1.901 65.310 63.200 0.347 0.000 1.016 188 S HN 0.478 nan 8.310 nan 0.000 0.485 189 P HA 0.187 nan 4.420 nan 0.000 0.249 189 P C -0.012 177.170 177.300 -0.197 0.000 1.241 189 P CA 0.313 63.260 63.100 -0.255 0.000 0.781 189 P CB 0.147 31.787 31.700 -0.100 0.000 1.088 190 D N -0.911 119.339 120.400 -0.250 0.000 2.367 190 D HA 0.131 4.772 4.640 0.002 0.000 0.207 190 D C 0.198 175.997 176.300 -0.834 0.000 1.034 190 D CA 0.622 54.313 54.000 -0.515 0.000 0.861 190 D CB 0.139 40.569 40.800 -0.615 0.000 0.943 190 D HN 0.198 nan 8.370 nan 0.000 0.515 191 F N -0.583 119.323 119.950 -0.072 0.000 2.599 191 F HA 0.491 5.019 4.527 0.002 0.000 0.311 191 F C 0.273 176.089 175.800 0.027 0.000 1.076 191 F CA -0.861 57.088 58.000 -0.085 0.000 0.937 191 F CB 2.387 41.291 39.000 -0.158 0.000 1.282 191 F HN -0.482 nan 8.300 nan 0.000 0.460 192 T N 1.226 115.890 114.554 0.184 0.000 2.932 192 T HA 0.565 4.916 4.350 0.002 0.000 0.318 192 T C -1.443 173.346 174.700 0.148 0.000 1.265 192 T CA -0.538 61.704 62.100 0.237 0.000 1.036 192 T CB 0.607 69.600 68.868 0.208 0.000 1.209 192 T HN 0.259 nan 8.240 nan 0.000 0.484 193 F N 1.711 121.712 119.950 0.086 0.000 2.382 193 F HA 0.615 5.143 4.527 0.002 0.000 0.331 193 F C 1.383 177.265 175.800 0.136 0.000 1.121 193 F CA 0.258 58.297 58.000 0.066 0.000 1.183 193 F CB 0.980 40.009 39.000 0.049 0.000 1.207 193 F HN 0.645 nan 8.300 nan 0.000 0.555 194 G N 1.227 110.180 108.800 0.256 0.000 2.461 194 G HA2 0.622 4.583 3.960 0.002 0.000 0.329 194 G HA3 0.622 4.583 3.960 0.002 0.000 0.329 194 G C -1.721 173.378 174.900 0.332 0.000 1.170 194 G CA -0.511 44.702 45.100 0.189 0.000 0.935 194 G HN 0.544 nan 8.290 nan 0.000 0.492 195 F N -1.827 118.210 119.950 0.145 0.000 2.645 195 F HA 0.735 5.263 4.527 0.002 0.000 0.310 195 F C -0.759 175.135 175.800 0.156 0.000 1.102 195 F CA -1.504 56.574 58.000 0.130 0.000 0.952 195 F CB 1.650 40.716 39.000 0.111 0.000 1.326 195 F HN 0.461 nan 8.300 nan 0.000 0.456 196 E N 0.831 121.182 120.200 0.253 0.000 2.204 196 E HA 0.528 4.880 4.350 0.002 0.000 0.276 196 E C -1.433 175.326 176.600 0.264 0.000 0.974 196 E CA -0.601 55.892 56.400 0.154 0.000 0.815 196 E CB 1.956 31.717 29.700 0.102 0.000 1.119 196 E HN 0.707 nan 8.360 nan 0.000 0.393 197 E N 1.615 121.968 120.200 0.254 0.000 2.390 197 E HA 0.389 4.740 4.350 0.002 0.000 0.280 197 E C -1.333 175.410 176.600 0.237 0.000 0.992 197 E CA -0.422 56.141 56.400 0.273 0.000 0.790 197 E CB 1.512 31.398 29.700 0.310 0.000 1.248 197 E HN 0.485 nan 8.360 nan 0.000 0.447 208 G N 0.353 109.154 108.800 0.003 0.000 3.393 208 G HA2 0.494 4.455 3.960 0.002 0.000 0.255 208 G HA3 0.494 4.455 3.960 0.002 0.000 0.255 208 G C 0.434 175.344 174.900 0.017 0.000 1.097 208 G CA 0.647 45.752 45.100 0.008 0.000 0.780 208 G HN 0.189 nan 8.290 nan 0.000 0.540 209 A N 0.963 123.788 122.820 0.009 0.000 2.395 209 A HA 0.623 4.944 4.320 0.002 0.000 0.286 209 A C 1.039 178.605 177.584 -0.030 0.000 1.193 209 A CA 0.192 52.242 52.037 0.022 0.000 0.852 209 A CB 0.047 19.060 19.000 0.021 0.000 1.118 209 A HN 0.448 nan 8.150 nan 0.000 0.524 210 G N 2.471 111.268 108.800 -0.005 0.000 2.441 210 G HA2 0.430 4.391 3.960 0.002 0.000 0.243 210 G HA3 0.430 4.391 3.960 0.002 0.000 0.243 210 G C -0.148 174.496 174.900 -0.428 0.000 1.281 210 G CA -0.510 44.408 45.100 -0.304 0.000 0.854 210 G HN 0.601 nan 8.290 nan 0.000 0.560 211 K N 2.415 122.443 120.400 -0.619 0.000 2.299 211 K HA 0.318 4.639 4.320 0.002 0.000 0.268 211 K C -0.959 175.265 176.600 -0.627 0.000 1.075 211 K CA -0.150 55.871 56.287 -0.442 0.000 0.936 211 K CB 0.932 33.265 32.500 -0.277 0.000 1.228 211 K HN 0.343 nan 8.250 nan 0.000 0.454 212 F N 0.452 120.131 119.950 -0.452 0.000 2.541 212 F HA 0.629 5.158 4.527 0.002 0.000 0.331 212 F C 0.536 176.031 175.800 -0.509 0.000 1.057 212 F CA -1.157 56.522 58.000 -0.536 0.000 0.975 212 F CB 1.411 39.960 39.000 -0.751 0.000 1.246 212 F HN 0.366 nan 8.300 nan 0.000 0.484 213 A N 0.375 123.193 122.820 -0.003 0.000 2.350 213 A HA 0.654 4.975 4.320 0.002 0.000 0.324 213 A C -0.653 177.127 177.584 0.326 0.000 1.118 213 A CA -0.660 51.454 52.037 0.129 0.000 0.783 213 A CB 0.648 19.703 19.000 0.092 0.000 1.236 213 A HN 0.664 nan 8.150 nan 0.000 0.457 214 T N 1.940 116.756 114.554 0.437 0.000 2.888 214 T HA 0.131 4.482 4.350 0.002 0.000 0.301 214 T C 0.033 174.881 174.700 0.247 0.000 1.001 214 T CA 0.374 62.705 62.100 0.386 0.000 1.147 214 T CB 0.240 69.292 68.868 0.307 0.000 0.931 214 T HN 0.642 nan 8.240 nan 0.000 0.541 215 D N 4.557 125.074 120.400 0.193 0.000 2.371 215 D HA 0.067 4.709 4.640 0.002 0.000 0.256 215 D C -1.124 175.262 176.300 0.144 0.000 1.193 215 D CA -2.180 51.903 54.000 0.138 0.000 0.881 215 D CB 1.342 42.201 40.800 0.098 0.000 1.143 215 D HN 0.165 nan 8.370 nan 0.000 0.473 216 P HA -0.166 nan 4.420 nan 0.000 0.218 216 P C 0.978 178.385 177.300 0.178 0.000 1.146 216 P CA 1.030 64.268 63.100 0.231 0.000 0.813 216 P CB 0.121 31.957 31.700 0.226 0.000 0.778 217 A N -0.200 122.665 122.820 0.074 0.000 1.933 217 A HA -0.110 4.211 4.320 0.002 0.000 0.218 217 A C 2.423 179.985 177.584 -0.036 0.000 1.175 217 A CA 1.621 53.646 52.037 -0.021 0.000 0.628 217 A CB -1.551 17.432 19.000 -0.027 0.000 0.814 217 A HN 0.081 nan 8.150 nan 0.000 0.444 218 V N -0.226 119.699 119.914 0.018 0.000 2.295 218 V HA -0.227 3.894 4.120 0.002 0.000 0.246 218 V C 2.751 178.872 176.094 0.045 0.000 1.049 218 V CA 2.471 64.781 62.300 0.017 0.000 1.024 218 V CB -1.322 30.517 31.823 0.027 0.000 0.648 218 V HN 0.609 nan 8.190 nan 0.000 0.447 219 T N 0.651 115.269 114.554 0.107 0.000 2.652 219 T HA -0.228 4.123 4.350 0.002 0.000 0.267 219 T C 1.917 176.673 174.700 0.093 0.000 1.039 219 T CA 1.975 64.183 62.100 0.179 0.000 1.153 219 T CB -0.433 68.670 68.868 0.392 0.000 0.863 219 T HN 0.287 nan 8.240 nan 0.000 0.428 220 L N 1.494 122.655 121.223 -0.104 0.000 2.042 220 L HA -0.003 4.339 4.340 0.002 0.000 0.210 220 L C 2.638 179.327 176.870 -0.301 0.000 1.076 220 L CA 1.977 56.513 54.840 -0.507 0.000 0.749 220 L CB -1.139 40.440 42.059 -0.799 0.000 0.893 220 L HN 0.251 nan 8.230 nan 0.000 0.432 221 A N -1.401 121.299 122.820 -0.200 0.000 1.908 221 A HA -0.336 3.985 4.320 0.002 0.000 0.218 221 A C 2.292 179.809 177.584 -0.111 0.000 1.181 221 A CA 1.941 53.880 52.037 -0.163 0.000 0.627 221 A CB -1.152 17.777 19.000 -0.120 0.000 0.818 221 A HN 0.753 nan 8.150 nan 0.000 0.445 222 H N -0.437 118.548 119.070 -0.141 0.000 2.352 222 H HA -0.125 4.433 4.556 0.002 0.000 0.299 222 H C 1.933 177.159 175.328 -0.169 0.000 1.097 222 H CA 1.892 57.845 56.048 -0.159 0.000 1.311 222 H CB 0.139 29.854 29.762 -0.079 0.000 1.377 222 H HN 0.401 nan 8.280 nan 0.000 0.504 223 E N 0.457 120.733 120.200 0.126 0.000 2.106 223 E HA -0.107 4.245 4.350 0.002 0.000 0.192 223 E C 2.495 179.106 176.600 0.018 0.000 0.984 223 E CA 0.671 57.164 56.400 0.155 0.000 0.806 223 E CB -0.183 29.601 29.700 0.140 0.000 0.750 223 E HN 0.566 nan 8.360 nan 0.000 0.458 224 L N 0.300 121.468 121.223 -0.093 0.000 2.201 224 L HA -0.092 4.250 4.340 0.002 0.000 0.212 224 L C 2.382 179.172 176.870 -0.133 0.000 1.105 224 L CA 0.581 55.362 54.840 -0.098 0.000 0.775 224 L CB -0.288 41.676 42.059 -0.158 0.000 0.913 224 L HN 0.071 nan 8.230 nan 0.000 0.440 225 I N -1.323 119.096 120.570 -0.252 0.000 2.286 225 I HA -0.261 3.910 4.170 0.002 0.000 0.245 225 I C 2.618 178.379 176.117 -0.593 0.000 1.104 225 I CA 0.831 61.873 61.300 -0.430 0.000 1.397 225 I CB -0.394 37.307 38.000 -0.499 0.000 1.072 225 I HN 0.259 nan 8.210 nan 0.000 0.417 226 H N 0.762 119.624 119.070 -0.347 0.000 2.319 226 H HA -0.111 4.446 4.556 0.003 0.000 0.299 226 H C 2.353 177.638 175.328 -0.072 0.000 1.092 226 H CA 1.632 57.567 56.048 -0.188 0.000 1.302 226 H CB -0.466 29.288 29.762 -0.013 0.000 1.373 226 H HN 0.348 nan 8.280 nan 0.000 0.497 227 A N 1.313 124.197 122.820 0.106 0.000 1.908 227 A HA -0.244 4.077 4.320 0.002 0.000 0.218 227 A C 2.415 180.077 177.584 0.131 0.000 1.181 227 A CA 2.246 54.356 52.037 0.121 0.000 0.627 227 A CB -0.361 18.701 19.000 0.104 0.000 0.818 227 A HN 0.615 nan 8.150 nan 0.000 0.445 228 E N -0.135 120.110 120.200 0.074 0.000 2.106 228 E HA -0.215 4.136 4.350 0.002 0.000 0.192 228 E C 1.577 178.366 176.600 0.315 0.000 0.984 228 E CA 1.809 58.327 56.400 0.196 0.000 0.806 228 E CB -1.041 28.732 29.700 0.120 0.000 0.750 228 E HN 0.810 nan 8.360 nan 0.000 0.458 229 H N 0.439 119.609 119.070 0.166 0.000 2.319 229 H HA 0.018 4.575 4.556 0.002 0.000 0.299 229 H C 2.163 177.611 175.328 0.200 0.000 1.092 229 H CA 1.395 57.542 56.048 0.164 0.000 1.302 229 H CB -0.002 29.843 29.762 0.138 0.000 1.373 229 H HN 0.080 nan 8.280 nan 0.000 0.497 230 R N 0.364 121.053 120.500 0.316 0.000 2.148 230 R HA -0.050 4.292 4.340 0.002 0.000 0.227 230 R C 2.217 178.644 176.300 0.211 0.000 1.103 230 R CA 0.708 56.949 56.100 0.235 0.000 0.983 230 R CB -0.013 30.404 30.300 0.196 0.000 0.874 230 R HN 0.295 nan 8.270 nan 0.000 0.451 231 L N -1.039 120.315 121.223 0.217 0.000 2.240 231 L HA -0.086 4.255 4.340 0.002 0.000 0.211 231 L C 1.240 178.131 176.870 0.036 0.000 1.106 231 L CA 0.928 55.844 54.840 0.127 0.000 0.793 231 L CB -0.012 42.103 42.059 0.095 0.000 0.927 231 L HN 0.160 nan 8.230 nan 0.000 0.446 232 Y N -0.210 120.177 120.300 0.144 0.000 2.466 232 Y HA 0.216 4.767 4.550 0.002 0.000 0.272 232 Y C 1.704 177.680 175.900 0.126 0.000 1.169 232 Y CA 0.335 58.512 58.100 0.127 0.000 1.285 232 Y CB 0.165 38.691 38.460 0.111 0.000 1.078 232 Y HN 0.203 nan 8.280 nan 0.000 0.523 233 G N 1.728 110.671 108.800 0.239 0.000 2.221 233 G HA2 -0.304 3.658 3.960 0.002 0.000 0.265 233 G HA3 -0.304 3.658 3.960 0.002 0.000 0.265 233 G C 0.609 175.598 174.900 0.149 0.000 1.041 233 G CA 0.732 45.943 45.100 0.185 0.000 0.807 233 G HN 0.655 nan 8.290 nan 0.000 0.502 234 I N -3.160 117.508 120.570 0.164 0.000 4.050 234 I HA 0.760 4.931 4.170 0.002 0.000 0.327 234 I C 1.058 177.194 176.117 0.031 0.000 1.473 234 I CA -0.114 61.235 61.300 0.081 0.000 1.124 234 I CB 0.398 38.433 38.000 0.059 0.000 1.129 234 I HN 0.347 nan 8.210 nan 0.000 0.428 235 A N 1.926 124.810 122.820 0.108 0.000 2.425 235 A HA 0.595 4.917 4.320 0.002 0.000 0.242 235 A C -0.075 177.542 177.584 0.056 0.000 1.077 235 A CA 0.055 52.156 52.037 0.106 0.000 0.781 235 A CB 0.244 19.354 19.000 0.184 0.000 1.020 235 A HN 0.452 nan 8.150 nan 0.000 0.494 236 I N 1.606 122.207 120.570 0.051 0.000 2.437 236 I HA 0.146 4.317 4.170 0.002 0.000 0.298 236 I C 0.550 176.708 176.117 0.069 0.000 0.984 236 I CA -0.774 60.555 61.300 0.049 0.000 1.214 236 I CB 1.255 39.280 38.000 0.041 0.000 1.365 236 I HN 0.703 nan 8.210 nan 0.000 0.469 237 N N 7.588 126.324 118.700 0.060 0.000 2.357 237 N HA 0.004 4.745 4.740 0.002 0.000 0.257 237 N C -1.620 173.928 175.510 0.064 0.000 1.250 237 N CA -0.965 52.121 53.050 0.061 0.000 0.862 237 N CB 1.142 39.659 38.487 0.050 0.000 1.066 237 N HN 0.338 nan 8.380 nan 0.000 0.468 238 P HA -0.097 nan 4.420 nan 0.000 0.226 238 P C 0.483 177.813 177.300 0.050 0.000 1.153 238 P CA 0.955 64.086 63.100 0.052 0.000 0.777 238 P CB 0.070 31.791 31.700 0.035 0.000 0.794 239 N N -0.400 118.328 118.700 0.046 0.000 2.515 239 N HA -0.086 4.655 4.740 0.002 0.000 0.185 239 N C 0.711 176.249 175.510 0.047 0.000 1.109 239 N CA 0.314 53.386 53.050 0.037 0.000 0.903 239 N CB -0.702 37.799 38.487 0.023 0.000 0.969 239 N HN -0.064 nan 8.380 nan 0.000 0.450 240 R N 1.496 122.034 120.500 0.063 0.000 2.429 240 R HA 0.189 4.530 4.340 0.002 0.000 0.302 240 R C -0.396 175.979 176.300 0.124 0.000 1.268 240 R CA -0.227 55.925 56.100 0.087 0.000 1.090 240 R CB 0.212 30.563 30.300 0.085 0.000 1.102 240 R HN 0.185 nan 8.270 nan 0.000 0.522 241 V N 0.518 120.500 119.914 0.114 0.000 2.815 241 V HA 0.821 4.943 4.120 0.002 0.000 0.314 241 V C -0.470 175.730 176.094 0.176 0.000 1.064 241 V CA -1.215 61.137 62.300 0.086 0.000 0.952 241 V CB 1.833 33.659 31.823 0.005 0.000 1.020 241 V HN 0.482 nan 8.190 nan 0.000 0.439 242 F N 0.065 120.024 119.950 0.014 0.000 2.613 242 F HA 0.915 5.443 4.527 0.002 0.000 0.314 242 F C -0.707 175.101 175.800 0.012 0.000 1.075 242 F CA -1.427 56.580 58.000 0.011 0.000 0.945 242 F CB 1.880 40.886 39.000 0.010 0.000 1.310 242 F HN 0.624 nan 8.300 nan 0.000 0.467 243 K N 1.310 121.804 120.400 0.158 0.000 2.172 243 K HA 0.688 5.009 4.320 0.002 0.000 0.276 243 K C -1.767 174.910 176.600 0.129 0.000 1.013 243 K CA -0.551 55.766 56.287 0.050 0.000 0.913 243 K CB 1.596 34.132 32.500 0.059 0.000 1.055 243 K HN 0.677 nan 8.250 nan 0.000 0.461 244 V N 5.247 125.186 119.914 0.041 0.000 2.350 244 V HA 0.306 4.427 4.120 0.002 0.000 0.285 244 V C -0.529 175.595 176.094 0.049 0.000 1.014 244 V CA -1.134 61.218 62.300 0.087 0.000 0.831 244 V CB 1.125 32.986 31.823 0.064 0.000 1.000 244 V HN 0.792 nan 8.190 nan 0.000 0.433 245 N N 2.131 120.866 118.700 0.058 0.000 2.525 245 N HA 0.194 4.935 4.740 0.002 0.000 0.271 245 N C 0.258 175.794 175.510 0.043 0.000 1.194 245 N CA 0.064 53.141 53.050 0.044 0.000 0.964 245 N CB 1.379 39.892 38.487 0.043 0.000 1.126 245 N HN 0.650 nan 8.380 nan 0.000 0.452 246 T N 0.608 115.188 114.554 0.044 0.000 2.849 246 T HA 0.126 4.477 4.350 0.002 0.000 0.284 246 T C 0.158 174.895 174.700 0.061 0.000 1.004 246 T CA -0.614 61.519 62.100 0.054 0.000 1.021 246 T CB 0.163 69.072 68.868 0.068 0.000 1.013 246 T HN 0.248 nan 8.240 nan 0.000 0.527 247 N N 2.794 121.530 118.700 0.060 0.000 2.406 247 N HA 0.283 5.025 4.740 0.002 0.000 0.269 247 N C -0.071 175.521 175.510 0.136 0.000 1.210 247 N CA -0.087 52.998 53.050 0.059 0.000 0.966 247 N CB 0.423 38.915 38.487 0.008 0.000 1.293 247 N HN 0.714 nan 8.380 nan 0.000 0.491 248 A N 2.761 125.661 122.820 0.133 0.000 2.425 248 A HA 0.432 4.753 4.320 0.002 0.000 0.242 248 A C -0.286 177.469 177.584 0.284 0.000 1.077 248 A CA 0.138 52.282 52.037 0.178 0.000 0.781 248 A CB 0.087 19.140 19.000 0.089 0.000 1.020 248 A HN 0.673 nan 8.150 nan 0.000 0.494 249 Y N 0.000 120.304 120.300 0.006 0.000 2.660 249 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 249 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 249 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 249 Y HN 0.000 nan 8.280 nan 0.000 0.758