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 1g8t_1_A DATA FIRST_RESID 5 DATA SEQUENCE SIDNcAVGcP TGGSSNVSIV RHAYTLNNNS TTKFANWVAY HITKDTPASG DATA SEQUENCE KTRNWKTDPA LNPADTLAPA DYTGANAALK VDRGHQAPLA SLAGVSDWES DATA SEQUENCE LNYLSNITPQ KSDLNQGAWA RLEDQERKLI DRADISSVYT VTGPLYERDM DATA SEQUENCE GKLPGTQKAH TIPSAYWKVI FINNSPAVNH YAAFLFDQNT PKGADFcQFR DATA SEQUENCE VTVDEIEKRT GLIIWAGLPD DVQASLKSKP GVLPELMGcK N 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.643 174.600 0.072 0.000 1.055 5 S CA 0.000 58.236 58.200 0.059 0.000 1.107 5 S CB 0.000 63.236 63.200 0.060 0.000 0.593 6 I N 3.030 123.632 120.570 0.054 0.000 2.315 6 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 6 I C -0.790 175.393 176.117 0.110 0.000 1.006 6 I CA -0.402 60.941 61.300 0.072 0.000 1.265 6 I CB 1.242 39.231 38.000 -0.018 0.000 1.387 6 I HN 0.160 nan 8.210 nan 0.000 0.475 7 D N 5.545 126.036 120.400 0.153 0.000 2.461 7 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 7 D C 0.174 176.618 176.300 0.241 0.000 1.094 7 D CA -0.349 53.748 54.000 0.162 0.000 0.868 7 D CB 0.654 41.525 40.800 0.119 0.000 1.062 7 D HN 0.430 nan 8.370 nan 0.000 0.530 8 N N 1.671 120.530 118.700 0.265 0.000 2.336 8 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 8 N C 0.648 176.381 175.510 0.372 0.000 1.113 8 N CA 0.006 53.266 53.050 0.351 0.000 0.858 8 N CB 0.516 39.219 38.487 0.360 0.000 0.970 8 N HN 0.358 nan 8.380 nan 0.000 0.471 9 c N -1.525 117.211 118.600 0.225 0.000 3.294 9 c HA 0.539 5.109 4.570 -0.000 0.000 0.441 9 c C 1.841 175.843 174.090 -0.147 0.000 1.364 9 c CA 0.192 56.594 56.329 0.123 0.000 2.059 9 c CB -0.187 42.389 42.510 0.111 0.000 2.925 9 c HN 0.458 nan 8.230 nan 0.000 0.633 10 A N 0.810 123.475 122.820 -0.258 0.000 2.617 10 A HA -0.286 4.034 4.320 -0.000 0.000 0.236 10 A C 1.140 178.592 177.584 -0.219 0.000 0.514 10 A CA 2.350 54.157 52.037 -0.383 0.000 1.126 10 A CB -2.159 16.297 19.000 -0.907 0.000 1.393 10 A HN 1.485 nan 8.150 nan 0.000 0.693 11 V N -3.768 116.040 119.914 -0.177 0.000 2.988 11 V HA 0.651 4.771 4.120 -0.000 0.000 0.356 11 V C 0.865 176.919 176.094 -0.067 0.000 1.380 11 V CA 0.479 62.670 62.300 -0.181 0.000 1.184 11 V CB -0.455 31.136 31.823 -0.386 0.000 1.204 11 V HN 2.569 nan 8.190 nan 0.000 0.530 12 G N -0.256 108.530 108.800 -0.024 0.000 3.338 12 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 12 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 12 G C -0.306 174.597 174.900 0.004 0.000 1.053 12 G CA -0.478 44.623 45.100 0.002 0.000 0.852 12 G HN 0.668 nan 8.290 nan 0.000 0.545 13 c N 3.887 122.482 118.600 -0.009 0.000 2.700 13 c HA 0.487 5.057 4.570 -0.000 0.000 0.397 13 c C -0.921 172.993 174.090 -0.293 0.000 1.301 13 c CA -0.465 55.776 56.329 -0.147 0.000 2.219 13 c CB 0.365 42.879 42.510 0.006 0.000 2.699 13 c HN 0.741 nan 8.230 nan 0.000 0.669 14 P HA 0.189 nan 4.420 nan 0.000 0.269 14 P C -0.088 177.063 177.300 -0.248 0.000 1.209 14 P CA 0.300 63.046 63.100 -0.589 0.000 0.776 14 P CB 0.385 31.427 31.700 -1.096 0.000 0.876 15 T N -1.548 112.953 114.554 -0.090 0.000 2.912 15 T HA 0.572 4.921 4.350 -0.000 0.000 0.280 15 T C 0.961 175.713 174.700 0.088 0.000 0.989 15 T CA 0.028 62.158 62.100 0.051 0.000 0.995 15 T CB 1.178 70.065 68.868 0.033 0.000 1.077 15 T HN 0.712 nan 8.240 nan 0.000 0.531 16 G N -0.192 108.693 108.800 0.141 0.000 2.179 16 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.220 16 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.220 16 G C 0.508 175.532 174.900 0.206 0.000 0.990 16 G CA -0.033 45.147 45.100 0.134 0.000 0.646 16 G HN 1.288 nan 8.290 nan 0.000 0.517 17 G N 0.441 109.438 108.800 0.328 0.000 2.544 17 G HA2 0.519 4.479 3.960 -0.000 0.000 0.242 17 G HA3 0.519 4.479 3.960 -0.000 0.000 0.242 17 G C 1.313 176.320 174.900 0.179 0.000 1.247 17 G CA 0.966 46.264 45.100 0.329 0.000 0.840 17 G HN 1.342 nan 8.290 nan 0.000 0.578 18 S N -0.146 115.630 115.700 0.126 0.000 2.419 18 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 18 S C 1.409 176.039 174.600 0.051 0.000 1.016 18 S CA 1.021 59.264 58.200 0.072 0.000 0.974 18 S CB -0.098 63.127 63.200 0.042 0.000 0.786 18 S HN 0.606 nan 8.310 nan 0.000 0.492 19 S N 0.876 116.603 115.700 0.044 0.000 2.508 19 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 19 S C 0.697 175.334 174.600 0.062 0.000 1.192 19 S CA -0.797 57.421 58.200 0.030 0.000 1.070 19 S CB 0.764 63.960 63.200 -0.006 0.000 1.004 19 S HN 0.514 nan 8.310 nan 0.000 0.493 20 N N 2.862 121.596 118.700 0.056 0.000 2.457 20 N HA 0.018 4.758 4.740 -0.000 0.000 0.180 20 N C -0.302 175.255 175.510 0.077 0.000 1.050 20 N CA 0.448 53.541 53.050 0.072 0.000 0.906 20 N CB 0.289 38.809 38.487 0.054 0.000 0.968 20 N HN 0.375 nan 8.380 nan 0.000 0.445 21 V N 0.629 120.578 119.914 0.058 0.000 2.628 21 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 21 V C -0.282 175.838 176.094 0.043 0.000 1.045 21 V CA -0.691 61.644 62.300 0.059 0.000 0.905 21 V CB 1.797 33.645 31.823 0.042 0.000 0.997 21 V HN -0.036 nan 8.190 nan 0.000 0.436 22 S N 3.588 119.325 115.700 0.062 0.000 2.621 22 S HA 0.674 5.144 4.470 -0.000 0.000 0.302 22 S C -0.368 174.258 174.600 0.043 0.000 1.093 22 S CA -0.545 57.663 58.200 0.015 0.000 1.017 22 S CB 1.588 64.827 63.200 0.065 0.000 1.077 22 S HN 0.523 nan 8.310 nan 0.000 0.517 23 I N 2.247 122.838 120.570 0.035 0.000 2.371 23 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 23 I C -0.826 175.356 176.117 0.108 0.000 1.028 23 I CA -0.442 60.905 61.300 0.079 0.000 1.345 23 I CB 0.898 38.968 38.000 0.116 0.000 1.407 23 I HN 0.171 nan 8.210 nan 0.000 0.501 24 V N 7.757 127.712 119.914 0.067 0.000 2.384 24 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 24 V C 0.149 176.208 176.094 -0.058 0.000 1.020 24 V CA -0.557 61.771 62.300 0.046 0.000 0.850 24 V CB 1.381 33.233 31.823 0.050 0.000 0.987 24 V HN 0.731 nan 8.190 nan 0.000 0.436 25 R N 1.676 122.094 120.500 -0.137 0.000 2.912 25 R HA 0.512 4.852 4.340 -0.000 0.000 0.262 25 R C 0.477 176.613 176.300 -0.274 0.000 1.057 25 R CA -0.876 55.060 56.100 -0.273 0.000 0.981 25 R CB 1.535 31.568 30.300 -0.446 0.000 1.201 25 R HN 0.745 nan 8.270 nan 0.000 0.484 26 H N 0.149 119.163 119.070 -0.093 0.000 2.389 26 H HA -0.045 4.510 4.556 -0.000 0.000 0.299 26 H C 1.764 177.065 175.328 -0.046 0.000 1.081 26 H CA 1.897 57.924 56.048 -0.035 0.000 1.345 26 H CB 0.102 29.851 29.762 -0.022 0.000 1.393 26 H HN 0.702 nan 8.280 nan 0.000 0.520 27 A N 0.161 122.938 122.820 -0.073 0.000 1.969 27 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 27 A C 0.013 177.640 177.584 0.073 0.000 1.169 27 A CA 1.414 53.411 52.037 -0.066 0.000 0.635 27 A CB -0.332 18.544 19.000 -0.208 0.000 0.810 27 A HN 0.575 nan 8.150 nan 0.000 0.445 28 Y N -5.161 115.241 120.300 0.170 0.000 2.774 28 Y HA 0.562 5.111 4.550 -0.000 0.000 0.346 28 Y C -0.878 175.148 175.900 0.211 0.000 1.222 28 Y CA -1.324 56.921 58.100 0.242 0.000 1.088 28 Y CB 0.051 38.658 38.460 0.246 0.000 1.354 28 Y HN -0.206 nan 8.280 nan 0.000 0.455 29 T N 3.369 118.258 114.554 0.559 0.000 2.823 29 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 29 T C -1.251 173.706 174.700 0.428 0.000 0.998 29 T CA -0.557 61.822 62.100 0.465 0.000 0.994 29 T CB 1.219 70.366 68.868 0.464 0.000 0.960 29 T HN 0.843 nan 8.240 nan 0.000 0.448 30 L N 3.258 124.575 121.223 0.157 0.000 2.409 30 L HA 0.651 4.991 4.340 -0.000 0.000 0.262 30 L C -1.068 175.499 176.870 -0.506 0.000 0.992 30 L CA -0.744 53.988 54.840 -0.180 0.000 0.817 30 L CB 1.977 44.044 42.059 0.014 0.000 1.350 30 L HN 0.486 nan 8.230 nan 0.000 0.411 31 N N 3.058 121.200 118.700 -0.930 0.000 2.479 31 N HA 0.223 4.963 4.740 -0.000 0.000 0.261 31 N C -1.308 173.979 175.510 -0.372 0.000 0.979 31 N CA -0.424 52.177 53.050 -0.748 0.000 0.930 31 N CB 1.292 39.026 38.487 -1.255 0.000 1.172 31 N HN 0.734 nan 8.380 nan 0.000 0.499 32 N N 2.203 120.793 118.700 -0.182 0.000 2.483 32 N HA 0.151 4.891 4.740 -0.000 0.000 0.269 32 N C -0.851 174.625 175.510 -0.057 0.000 1.209 32 N CA -0.168 52.829 53.050 -0.088 0.000 0.969 32 N CB 0.644 39.098 38.487 -0.055 0.000 1.173 32 N HN 0.481 nan 8.380 nan 0.000 0.475 33 N N 0.569 119.249 118.700 -0.033 0.000 2.483 33 N HA 0.196 4.936 4.740 -0.000 0.000 0.267 33 N C -0.588 174.875 175.510 -0.079 0.000 0.998 33 N CA -0.253 52.775 53.050 -0.037 0.000 0.918 33 N CB 0.918 39.400 38.487 -0.008 0.000 1.215 33 N HN 0.454 nan 8.380 nan 0.000 0.500 34 S N 1.406 117.063 115.700 -0.072 0.000 2.522 34 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 34 S C 1.456 175.994 174.600 -0.103 0.000 0.986 34 S CA 0.723 58.872 58.200 -0.086 0.000 0.929 34 S CB 0.256 63.419 63.200 -0.061 0.000 0.769 34 S HN 0.611 nan 8.310 nan 0.000 0.529 35 T N 1.153 115.644 114.554 -0.106 0.000 2.866 35 T HA -0.033 4.317 4.350 -0.000 0.000 0.250 35 T C 2.143 176.748 174.700 -0.159 0.000 1.033 35 T CA 1.461 63.491 62.100 -0.118 0.000 1.145 35 T CB -0.572 68.232 68.868 -0.107 0.000 0.866 35 T HN 0.412 nan 8.240 nan 0.000 0.434 36 T N 0.463 114.897 114.554 -0.201 0.000 2.951 36 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 36 T C 0.651 175.135 174.700 -0.361 0.000 1.073 36 T CA 1.002 62.965 62.100 -0.228 0.000 1.134 36 T CB -0.261 68.417 68.868 -0.316 0.000 0.884 36 T HN 0.211 nan 8.240 nan 0.000 0.479 37 K N -0.729 119.430 120.400 -0.402 0.000 3.509 37 K HA -0.115 4.205 4.320 -0.000 0.000 0.302 37 K C -0.629 175.495 176.600 -0.794 0.000 1.355 37 K CA 0.721 56.649 56.287 -0.599 0.000 0.953 37 K CB -2.304 29.777 32.500 -0.699 0.000 1.321 37 K HN 0.475 nan 8.250 nan 0.000 0.461 38 F N 0.397 120.380 119.950 0.055 0.000 2.598 38 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 38 F C 0.785 176.630 175.800 0.074 0.000 1.057 38 F CA -1.092 56.961 58.000 0.088 0.000 0.957 38 F CB 0.989 40.092 39.000 0.172 0.000 1.278 38 F HN -0.033 nan 8.300 nan 0.000 0.484 39 A N 1.138 124.101 122.820 0.237 0.000 2.450 39 A HA 0.240 4.560 4.320 -0.000 0.000 0.255 39 A C 0.660 178.335 177.584 0.152 0.000 1.096 39 A CA -0.290 51.800 52.037 0.089 0.000 0.778 39 A CB -0.245 18.751 19.000 -0.007 0.000 1.031 39 A HN 0.974 nan 8.150 nan 0.000 0.494 40 N N 1.319 120.080 118.700 0.103 0.000 2.188 40 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 40 N C 0.147 175.892 175.510 0.391 0.000 1.018 40 N CA 1.746 54.952 53.050 0.260 0.000 0.858 40 N CB 0.025 38.651 38.487 0.231 0.000 0.989 40 N HN 0.861 nan 8.380 nan 0.000 0.426 41 W N -1.610 119.812 121.300 0.202 0.000 3.248 41 W HA 0.590 5.250 4.660 -0.000 0.000 0.311 41 W C -2.240 174.363 176.519 0.140 0.000 1.258 41 W CA -0.849 56.606 57.345 0.182 0.000 1.191 41 W CB 0.540 30.201 29.460 0.334 0.000 1.389 41 W HN -0.470 nan 8.180 nan 0.000 0.561 42 V N 1.907 122.112 119.914 0.485 0.000 2.569 42 V HA 0.710 4.830 4.120 -0.000 0.000 0.301 42 V C -0.161 176.278 176.094 0.575 0.000 1.044 42 V CA -0.676 61.864 62.300 0.400 0.000 0.874 42 V CB 0.961 32.870 31.823 0.143 0.000 1.002 42 V HN 0.800 nan 8.190 nan 0.000 0.424 43 A N 5.058 128.277 122.820 0.665 0.000 2.330 43 A HA 1.018 5.338 4.320 -0.000 0.000 0.327 43 A C -1.093 176.799 177.584 0.514 0.000 1.155 43 A CA -0.501 51.824 52.037 0.480 0.000 0.803 43 A CB 1.209 20.491 19.000 0.470 0.000 1.208 43 A HN 1.307 nan 8.150 nan 0.000 0.477 44 Y N -1.070 119.429 120.300 0.331 0.000 2.670 44 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 44 Y C -0.697 175.337 175.900 0.223 0.000 1.185 44 Y CA -1.033 57.238 58.100 0.286 0.000 1.053 44 Y CB 1.225 39.836 38.460 0.251 0.000 1.298 44 Y HN 0.755 nan 8.280 nan 0.000 0.459 45 H N 2.332 121.529 119.070 0.213 0.000 2.991 45 H HA 0.540 5.096 4.556 -0.000 0.000 0.304 45 H C -1.593 173.691 175.328 -0.074 0.000 1.040 45 H CA -0.789 55.164 56.048 -0.158 0.000 1.410 45 H CB 0.822 30.463 29.762 -0.202 0.000 1.529 45 H HN 0.746 nan 8.280 nan 0.000 0.509 46 I N 5.014 125.571 120.570 -0.021 0.000 2.395 46 I HA 0.125 4.295 4.170 -0.000 0.000 0.289 46 I C 0.750 176.722 176.117 -0.243 0.000 1.023 46 I CA 0.033 61.279 61.300 -0.090 0.000 1.350 46 I CB 1.511 39.515 38.000 0.007 0.000 1.409 46 I HN 0.597 nan 8.210 nan 0.000 0.507 47 T N 1.213 115.611 114.554 -0.260 0.000 2.831 47 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 47 T C 0.620 175.244 174.700 -0.127 0.000 1.070 47 T CA -0.941 61.029 62.100 -0.218 0.000 1.010 47 T CB 1.617 70.316 68.868 -0.281 0.000 1.264 47 T HN 0.484 nan 8.240 nan 0.000 0.532 48 K N -0.017 120.329 120.400 -0.089 0.000 2.280 48 K HA -0.047 4.272 4.320 -0.000 0.000 0.202 48 K C 0.794 177.348 176.600 -0.076 0.000 1.047 48 K CA 1.238 57.484 56.287 -0.068 0.000 0.942 48 K CB -0.069 32.403 32.500 -0.046 0.000 0.739 48 K HN 0.503 nan 8.250 nan 0.000 0.457 49 D N -0.483 119.864 120.400 -0.088 0.000 2.350 49 D HA -0.049 4.590 4.640 -0.000 0.000 0.213 49 D C 1.675 177.918 176.300 -0.094 0.000 1.031 49 D CA 0.895 54.845 54.000 -0.084 0.000 0.861 49 D CB 0.424 41.179 40.800 -0.076 0.000 0.926 49 D HN 0.304 nan 8.370 nan 0.000 0.520 50 T N -2.321 112.170 114.554 -0.105 0.000 3.044 50 T HA 0.123 4.473 4.350 -0.000 0.000 0.255 50 T C -2.084 172.556 174.700 -0.100 0.000 1.073 50 T CA -0.340 61.702 62.100 -0.097 0.000 1.125 50 T CB -0.699 68.110 68.868 -0.099 0.000 0.908 50 T HN -0.067 nan 8.240 nan 0.000 0.480 51 P HA 0.549 nan 4.420 nan 0.000 0.275 51 P C -1.021 176.196 177.300 -0.137 0.000 1.228 51 P CA -0.105 62.926 63.100 -0.115 0.000 0.786 51 P CB 0.954 32.594 31.700 -0.101 0.000 0.927 52 A N 1.636 124.354 122.820 -0.170 0.000 2.517 52 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 52 A C -0.410 177.045 177.584 -0.214 0.000 1.050 52 A CA -0.450 51.464 52.037 -0.205 0.000 0.694 52 A CB 1.010 19.842 19.000 -0.279 0.000 1.277 52 A HN 0.466 nan 8.150 nan 0.000 0.400 53 S N 0.763 116.351 115.700 -0.186 0.000 2.617 53 S HA 0.700 5.169 4.470 -0.000 0.000 0.283 53 S C 0.977 175.464 174.600 -0.187 0.000 1.189 53 S CA 0.280 58.379 58.200 -0.168 0.000 1.036 53 S CB 1.377 64.501 63.200 -0.126 0.000 1.014 53 S HN 2.693 nan 8.310 nan 0.000 0.522 54 G N 0.743 109.443 108.800 -0.166 0.000 2.157 54 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 54 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 54 G C -0.001 174.787 174.900 -0.185 0.000 0.979 54 G CA 0.082 45.092 45.100 -0.149 0.000 0.650 54 G HN 0.744 nan 8.290 nan 0.000 0.529 55 K N 1.203 121.444 120.400 -0.264 0.000 2.219 55 K HA 0.430 4.750 4.320 -0.000 0.000 0.258 55 K C 1.195 177.712 176.600 -0.138 0.000 1.008 55 K CA 0.604 56.694 56.287 -0.329 0.000 0.928 55 K CB 0.616 32.687 32.500 -0.715 0.000 0.983 55 K HN 0.460 nan 8.250 nan 0.000 0.484 56 T N -0.861 113.673 114.554 -0.034 0.000 2.862 56 T HA 0.380 4.729 4.350 -0.000 0.000 0.276 56 T C 0.182 174.865 174.700 -0.029 0.000 0.974 56 T CA -0.920 61.165 62.100 -0.026 0.000 0.966 56 T CB 0.834 69.690 68.868 -0.020 0.000 1.072 56 T HN 0.481 nan 8.240 nan 0.000 0.538 57 R N 1.563 121.921 120.500 -0.237 0.000 2.587 57 R HA 0.330 4.669 4.340 -0.000 0.000 0.283 57 R C -0.695 175.097 176.300 -0.847 0.000 1.472 57 R CA -0.598 55.130 56.100 -0.620 0.000 1.578 57 R CB 0.184 29.960 30.300 -0.874 0.000 1.130 57 R HN 0.471 nan 8.270 nan 0.000 0.602 58 N N 2.297 120.709 118.700 -0.480 0.000 2.602 58 N HA 0.051 4.791 4.740 -0.000 0.000 0.238 58 N C -0.651 174.714 175.510 -0.242 0.000 1.084 58 N CA -0.198 52.645 53.050 -0.345 0.000 0.952 58 N CB 0.455 38.855 38.487 -0.146 0.000 1.244 58 N HN 0.275 nan 8.380 nan 0.000 0.512 59 W N 2.194 123.503 121.300 0.014 0.000 2.257 59 W HA 0.114 4.774 4.660 -0.000 0.000 0.337 59 W C 0.932 177.469 176.519 0.030 0.000 1.321 59 W CA -0.380 56.967 57.345 0.004 0.000 1.267 59 W CB 0.685 30.108 29.460 -0.061 0.000 1.187 59 W HN -0.001 nan 8.180 nan 0.000 0.565 60 K N 1.276 121.856 120.400 0.300 0.000 2.527 60 K HA 0.267 4.586 4.320 -0.000 0.000 0.260 60 K C -0.695 175.949 176.600 0.073 0.000 0.937 60 K CA -1.002 55.373 56.287 0.145 0.000 0.826 60 K CB 2.116 34.677 32.500 0.101 0.000 1.359 60 K HN 0.211 nan 8.250 nan 0.000 0.434 61 T N 1.471 116.014 114.554 -0.018 0.000 2.928 61 T HA -0.052 4.298 4.350 -0.000 0.000 0.305 61 T C -0.084 174.469 174.700 -0.244 0.000 1.035 61 T CA 0.155 62.213 62.100 -0.070 0.000 1.145 61 T CB 0.261 69.090 68.868 -0.066 0.000 0.963 61 T HN 0.381 nan 8.240 nan 0.000 0.545 62 D N 4.102 124.381 120.400 -0.202 0.000 2.382 62 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 62 D C -1.033 175.098 176.300 -0.283 0.000 1.224 62 D CA -1.982 51.814 54.000 -0.340 0.000 0.894 62 D CB 1.230 42.016 40.800 -0.023 0.000 1.127 62 D HN 0.215 nan 8.370 nan 0.000 0.487 63 P HA -0.022 nan 4.420 nan 0.000 0.233 63 P C 0.672 177.912 177.300 -0.100 0.000 1.167 63 P CA 0.348 63.328 63.100 -0.199 0.000 0.770 63 P CB 0.292 31.871 31.700 -0.203 0.000 0.837 64 A N -0.668 122.114 122.820 -0.063 0.000 2.218 64 A HA 0.182 4.501 4.320 -0.000 0.000 0.209 64 A C 1.198 178.775 177.584 -0.012 0.000 1.168 64 A CA 0.242 52.272 52.037 -0.010 0.000 0.804 64 A CB -0.552 18.471 19.000 0.037 0.000 0.834 64 A HN 0.155 nan 8.150 nan 0.000 0.482 65 L N -0.218 120.988 121.223 -0.028 0.000 2.334 65 L HA 0.307 4.646 4.340 -0.000 0.000 0.270 65 L C 0.219 177.066 176.870 -0.038 0.000 1.018 65 L CA -1.023 53.801 54.840 -0.027 0.000 0.811 65 L CB 0.817 42.860 42.059 -0.027 0.000 1.271 65 L HN 0.189 nan 8.230 nan 0.000 0.443 66 N N 2.564 121.243 118.700 -0.035 0.000 2.483 66 N HA 0.044 4.784 4.740 -0.000 0.000 0.264 66 N C -1.792 173.690 175.510 -0.047 0.000 1.197 66 N CA -1.085 51.943 53.050 -0.038 0.000 0.927 66 N CB 1.496 39.963 38.487 -0.034 0.000 1.065 66 N HN 0.326 nan 8.380 nan 0.000 0.461 67 P HA -0.085 nan 4.420 nan 0.000 0.222 67 P C 0.583 177.848 177.300 -0.058 0.000 1.147 67 P CA 0.924 63.992 63.100 -0.053 0.000 0.790 67 P CB 0.066 31.737 31.700 -0.047 0.000 0.780 68 A N -0.242 122.546 122.820 -0.053 0.000 2.168 68 A HA -0.085 4.234 4.320 -0.000 0.000 0.215 68 A C 1.413 178.954 177.584 -0.072 0.000 1.152 68 A CA 1.215 53.218 52.037 -0.058 0.000 0.716 68 A CB -0.677 18.295 19.000 -0.047 0.000 0.794 68 A HN 0.044 nan 8.150 nan 0.000 0.465 69 D N -1.300 119.055 120.400 -0.074 0.000 2.395 69 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 69 D C 0.302 176.534 176.300 -0.113 0.000 1.110 69 D CA 0.587 54.536 54.000 -0.086 0.000 0.835 69 D CB 0.694 41.456 40.800 -0.064 0.000 0.965 69 D HN 0.290 nan 8.370 nan 0.000 0.505 70 T N -0.855 113.628 114.554 -0.119 0.000 2.762 70 T HA 0.500 4.849 4.350 -0.000 0.000 0.301 70 T C -1.391 173.227 174.700 -0.137 0.000 1.299 70 T CA -0.630 61.390 62.100 -0.133 0.000 1.005 70 T CB 0.780 69.605 68.868 -0.071 0.000 1.377 70 T HN -0.196 nan 8.240 nan 0.000 0.504 71 L N 1.549 122.702 121.223 -0.116 0.000 2.387 71 L HA 0.827 5.167 4.340 -0.000 0.000 0.266 71 L C 0.416 177.286 176.870 -0.000 0.000 1.059 71 L CA -1.032 53.760 54.840 -0.079 0.000 0.801 71 L CB 1.327 43.357 42.059 -0.048 0.000 1.223 71 L HN 0.814 nan 8.230 nan 0.000 0.456 72 A N 1.598 124.421 122.820 0.005 0.000 2.350 72 A HA 0.653 4.973 4.320 -0.000 0.000 0.318 72 A C -2.176 175.465 177.584 0.096 0.000 1.132 72 A CA -1.523 50.536 52.037 0.036 0.000 0.811 72 A CB 1.203 20.205 19.000 0.003 0.000 1.313 72 A HN 0.513 nan 8.150 nan 0.000 0.454 73 P HA -0.173 nan 4.420 nan 0.000 0.216 73 P C 1.611 178.988 177.300 0.128 0.000 1.150 73 P CA 2.455 65.643 63.100 0.147 0.000 0.843 73 P CB 0.135 31.925 31.700 0.151 0.000 0.787 74 A N -0.073 122.790 122.820 0.072 0.000 2.024 74 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 74 A C 1.860 179.453 177.584 0.015 0.000 1.164 74 A CA 1.959 54.020 52.037 0.041 0.000 0.643 74 A CB -1.348 17.660 19.000 0.014 0.000 0.806 74 A HN 0.128 nan 8.150 nan 0.000 0.451 75 D N -1.635 118.757 120.400 -0.013 0.000 2.310 75 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 75 D C 0.851 177.013 176.300 -0.231 0.000 0.965 75 D CA 0.982 54.897 54.000 -0.142 0.000 0.879 75 D CB -0.246 40.418 40.800 -0.225 0.000 0.921 75 D HN 0.677 nan 8.370 nan 0.000 0.510 76 Y N 0.603 120.847 120.300 -0.093 0.000 2.490 76 Y HA 0.072 4.622 4.550 -0.000 0.000 0.281 76 Y C 0.896 176.753 175.900 -0.071 0.000 1.174 76 Y CA 0.151 58.188 58.100 -0.104 0.000 1.295 76 Y CB 0.034 38.394 38.460 -0.167 0.000 1.062 76 Y HN -0.282 nan 8.280 nan 0.000 0.522 77 T N 0.385 114.969 114.554 0.050 0.000 2.867 77 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 77 T C 1.267 175.976 174.700 0.015 0.000 0.989 77 T CA 1.221 63.342 62.100 0.036 0.000 1.159 77 T CB 0.218 69.099 68.868 0.021 0.000 0.928 77 T HN 0.678 nan 8.240 nan 0.000 0.538 78 G N 2.305 111.119 108.800 0.023 0.000 2.179 78 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 78 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 78 G C 1.161 176.069 174.900 0.012 0.000 0.977 78 G CA 0.374 45.482 45.100 0.013 0.000 0.641 78 G HN 1.011 nan 8.290 nan 0.000 0.533 79 A N 0.455 123.286 122.820 0.019 0.000 1.898 79 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 79 A C 1.972 179.568 177.584 0.021 0.000 1.181 79 A CA 2.287 54.333 52.037 0.015 0.000 0.620 79 A CB -0.535 18.488 19.000 0.038 0.000 0.819 79 A HN 0.759 nan 8.150 nan 0.000 0.442 80 N N 0.099 118.814 118.700 0.025 0.000 2.120 80 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 80 N C 1.702 177.217 175.510 0.009 0.000 1.024 80 N CA 1.733 54.789 53.050 0.011 0.000 0.852 80 N CB -0.293 38.198 38.487 0.007 0.000 1.003 80 N HN 0.348 nan 8.380 nan 0.000 0.424 81 A N -0.091 122.736 122.820 0.011 0.000 1.969 81 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 81 A C 2.240 179.829 177.584 0.008 0.000 1.169 81 A CA 1.676 53.719 52.037 0.010 0.000 0.635 81 A CB -0.941 18.066 19.000 0.011 0.000 0.810 81 A HN 0.453 nan 8.150 nan 0.000 0.445 82 A N -0.777 122.048 122.820 0.008 0.000 1.903 82 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 82 A C 1.735 179.324 177.584 0.008 0.000 1.185 82 A CA 1.351 53.393 52.037 0.008 0.000 0.628 82 A CB -0.221 18.783 19.000 0.008 0.000 0.830 82 A HN 0.504 nan 8.150 nan 0.000 0.446 83 L N -2.770 118.458 121.223 0.008 0.000 3.086 83 L HA 0.271 4.611 4.340 -0.000 0.000 0.274 83 L C -0.115 176.756 176.870 0.002 0.000 1.184 83 L CA -0.181 54.663 54.840 0.007 0.000 1.002 83 L CB 0.121 42.185 42.059 0.009 0.000 1.383 83 L HN 0.176 nan 8.230 nan 0.000 0.582 84 K N 1.153 121.553 120.400 0.000 0.000 3.096 84 K HA -0.145 4.174 4.320 -0.000 0.000 0.266 84 K C -0.180 176.410 176.600 -0.018 0.000 1.043 84 K CA 0.710 56.993 56.287 -0.006 0.000 0.758 84 K CB -1.984 30.514 32.500 -0.003 0.000 1.260 84 K HN 0.359 nan 8.250 nan 0.000 0.481 85 V N -2.508 117.395 119.914 -0.018 0.000 2.769 85 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 85 V C 0.184 176.247 176.094 -0.052 0.000 1.058 85 V CA -0.985 61.292 62.300 -0.038 0.000 0.952 85 V CB 2.270 34.080 31.823 -0.021 0.000 1.019 85 V HN 0.045 nan 8.190 nan 0.000 0.445 86 D N 1.363 121.701 120.400 -0.104 0.000 2.384 86 D HA 0.465 5.105 4.640 -0.000 0.000 0.250 86 D C -0.206 175.929 176.300 -0.274 0.000 1.029 86 D CA -0.666 53.240 54.000 -0.156 0.000 0.990 86 D CB 1.411 42.126 40.800 -0.142 0.000 1.175 86 D HN 0.558 nan 8.370 nan 0.000 0.532 87 R N 0.279 120.487 120.500 -0.487 0.000 2.351 87 R HA 0.431 4.771 4.340 -0.000 0.000 0.321 87 R C 0.426 176.351 176.300 -0.626 0.000 1.182 87 R CA -0.245 55.336 56.100 -0.865 0.000 1.011 87 R CB 0.124 29.441 30.300 -1.637 0.000 1.048 87 R HN 0.274 nan 8.270 nan 0.000 0.490 88 G N 1.909 110.424 108.800 -0.475 0.000 2.332 88 G HA2 0.176 4.136 3.960 -0.000 0.000 0.310 88 G HA3 0.176 4.136 3.960 -0.000 0.000 0.310 88 G C -0.725 173.972 174.900 -0.339 0.000 1.123 88 G CA -0.563 44.312 45.100 -0.374 0.000 0.873 88 G HN 0.581 nan 8.290 nan 0.000 0.460 89 H N 1.047 120.053 119.070 -0.107 0.000 2.732 89 H HA 0.101 4.657 4.556 -0.000 0.000 0.351 89 H C 1.337 176.645 175.328 -0.033 0.000 1.090 89 H CA 0.180 56.208 56.048 -0.032 0.000 1.431 89 H CB 1.587 31.371 29.762 0.036 0.000 1.447 89 H HN 0.546 nan 8.280 nan 0.000 0.582 90 Q N 1.833 121.681 119.800 0.079 0.000 2.019 90 Q HA 0.184 4.523 4.340 -0.000 0.000 0.195 90 Q C 0.571 176.658 176.000 0.144 0.000 0.981 90 Q CA 0.586 56.454 55.803 0.108 0.000 0.832 90 Q CB 0.061 28.816 28.738 0.028 0.000 0.902 90 Q HN 0.709 nan 8.270 nan 0.000 0.461 91 A N 3.637 126.459 122.820 0.002 0.000 2.450 91 A HA 0.243 4.563 4.320 -0.000 0.000 0.255 91 A C -2.193 175.252 177.584 -0.232 0.000 1.096 91 A CA -1.107 50.767 52.037 -0.271 0.000 0.778 91 A CB -0.202 18.675 19.000 -0.204 0.000 1.031 91 A HN 0.093 nan 8.150 nan 0.000 0.494 92 P HA 0.133 nan 4.420 nan 0.000 0.285 92 P C 0.731 177.844 177.300 -0.312 0.000 1.259 92 P CA -0.462 62.468 63.100 -0.283 0.000 0.794 92 P CB 1.285 32.824 31.700 -0.268 0.000 0.940 93 L N 4.779 125.744 121.223 -0.430 0.000 1.994 93 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 93 L C 2.404 179.144 176.870 -0.217 0.000 1.071 93 L CA 2.554 57.199 54.840 -0.325 0.000 0.745 93 L CB -1.594 40.183 42.059 -0.470 0.000 0.892 93 L HN 0.452 nan 8.230 nan 0.000 0.431 94 A N -1.735 120.952 122.820 -0.221 0.000 2.015 94 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 94 A C 2.268 179.755 177.584 -0.161 0.000 1.163 94 A CA 1.678 53.606 52.037 -0.182 0.000 0.646 94 A CB -0.704 18.199 19.000 -0.161 0.000 0.806 94 A HN 0.550 nan 8.150 nan 0.000 0.448 95 S N -0.883 114.719 115.700 -0.163 0.000 2.489 95 S HA 0.178 4.648 4.470 -0.000 0.000 0.228 95 S C 1.154 175.686 174.600 -0.114 0.000 0.995 95 S CA 0.793 58.914 58.200 -0.131 0.000 0.934 95 S CB -0.054 63.071 63.200 -0.126 0.000 0.771 95 S HN 0.501 nan 8.310 nan 0.000 0.522 96 L N -0.196 120.956 121.223 -0.118 0.000 3.086 96 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 96 L C 1.742 178.592 176.870 -0.033 0.000 1.184 96 L CA 0.090 54.890 54.840 -0.067 0.000 1.002 96 L CB 0.092 42.117 42.059 -0.057 0.000 1.383 96 L HN 0.201 nan 8.230 nan 0.000 0.582 97 A N 0.243 123.011 122.820 -0.087 0.000 2.235 97 A HA 0.129 4.449 4.320 -0.000 0.000 0.208 97 A C 2.019 179.473 177.584 -0.218 0.000 1.172 97 A CA 1.079 53.047 52.037 -0.115 0.000 0.786 97 A CB -0.571 18.255 19.000 -0.289 0.000 0.804 97 A HN 0.364 nan 8.150 nan 0.000 0.479 98 G N -0.095 108.615 108.800 -0.150 0.000 2.920 98 G HA2 0.281 4.241 3.960 -0.000 0.000 0.208 98 G HA3 0.281 4.241 3.960 -0.000 0.000 0.208 98 G C 0.782 175.652 174.900 -0.049 0.000 1.159 98 G CA 0.673 45.692 45.100 -0.135 0.000 0.784 98 G HN 0.707 nan 8.290 nan 0.000 0.535 99 V N -0.763 119.162 119.914 0.019 0.000 3.185 99 V HA 0.410 4.530 4.120 -0.000 0.000 0.305 99 V C 1.593 177.733 176.094 0.077 0.000 1.090 99 V CA 0.414 62.734 62.300 0.034 0.000 1.107 99 V CB 1.179 33.039 31.823 0.062 0.000 1.061 99 V HN 0.210 nan 8.190 nan 0.000 0.480 100 S N 0.323 116.004 115.700 -0.032 0.000 2.481 100 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 100 S C 0.685 175.292 174.600 0.011 0.000 0.996 100 S CA 0.755 58.923 58.200 -0.053 0.000 0.942 100 S CB -0.677 62.370 63.200 -0.254 0.000 0.768 100 S HN 1.086 nan 8.310 nan 0.000 0.520 101 D N 0.467 120.885 120.400 0.030 0.000 2.891 101 D HA 0.089 4.729 4.640 -0.000 0.000 0.312 101 D C 1.120 177.328 176.300 -0.154 0.000 1.354 101 D CA -0.821 53.146 54.000 -0.056 0.000 0.838 101 D CB -1.036 39.758 40.800 -0.010 0.000 1.117 101 D HN 0.622 nan 8.370 nan 0.000 0.473 102 W N 2.146 123.384 121.300 -0.103 0.000 2.364 102 W HA -0.200 4.460 4.660 -0.000 0.000 0.281 102 W C 1.008 177.440 176.519 -0.145 0.000 1.219 102 W CA 1.187 58.465 57.345 -0.113 0.000 1.220 102 W CB -0.564 28.839 29.460 -0.095 0.000 1.127 102 W HN 0.111 nan 8.180 nan 0.000 0.556 103 E N 2.230 121.607 120.200 -1.371 0.000 2.265 103 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 103 E C 1.945 178.017 176.600 -0.880 0.000 0.996 103 E CA 1.895 57.502 56.400 -1.322 0.000 0.832 103 E CB -1.252 27.802 29.700 -1.078 0.000 0.756 103 E HN 0.392 nan 8.360 nan 0.000 0.491 104 S N 0.838 115.977 115.700 -0.935 0.000 2.507 104 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 104 S C 2.088 176.476 174.600 -0.354 0.000 0.988 104 S CA 0.425 57.848 58.200 -1.295 0.000 0.944 104 S CB -0.661 62.077 63.200 -0.770 0.000 0.762 104 S HN 0.256 nan 8.310 nan 0.000 0.526 105 L N 1.057 122.243 121.223 -0.062 0.000 2.275 105 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 105 L C 1.538 178.566 176.870 0.263 0.000 1.119 105 L CA 1.087 56.061 54.840 0.223 0.000 0.790 105 L CB -0.575 41.613 42.059 0.215 0.000 0.919 105 L HN 0.418 nan 8.230 nan 0.000 0.443 106 N N -2.215 116.561 118.700 0.126 0.000 2.230 106 N HA 0.037 4.777 4.740 -0.000 0.000 0.202 106 N C -0.604 175.125 175.510 0.365 0.000 1.119 106 N CA -0.370 52.836 53.050 0.260 0.000 0.851 106 N CB 0.427 38.941 38.487 0.045 0.000 0.990 106 N HN 0.066 nan 8.380 nan 0.000 0.497 107 Y N 1.046 121.447 120.300 0.169 0.000 2.411 107 Y HA 0.067 4.617 4.550 -0.000 0.000 0.333 107 Y C 1.479 177.457 175.900 0.130 0.000 1.186 107 Y CA -0.768 57.416 58.100 0.140 0.000 1.381 107 Y CB 0.489 39.028 38.460 0.132 0.000 1.273 107 Y HN 0.007 nan 8.280 nan 0.000 0.546 108 L N 1.330 122.710 121.223 0.261 0.000 2.551 108 L HA -0.132 4.208 4.340 -0.000 0.000 0.228 108 L C 2.053 179.018 176.870 0.159 0.000 1.153 108 L CA 1.014 55.952 54.840 0.163 0.000 0.851 108 L CB -0.417 41.732 42.059 0.150 0.000 0.959 108 L HN 0.681 nan 8.230 nan 0.000 0.451 109 S N -1.123 114.672 115.700 0.158 0.000 2.442 109 S HA -0.225 4.245 4.470 -0.000 0.000 0.236 109 S C 1.526 176.165 174.600 0.065 0.000 1.007 109 S CA 1.214 59.483 58.200 0.115 0.000 0.965 109 S CB -0.468 62.805 63.200 0.122 0.000 0.773 109 S HN 0.586 nan 8.310 nan 0.000 0.504 110 N N 0.301 119.027 118.700 0.043 0.000 2.268 110 N HA 0.167 4.907 4.740 -0.000 0.000 0.204 110 N C -0.728 174.763 175.510 -0.031 0.000 1.124 110 N CA -0.094 52.914 53.050 -0.070 0.000 0.838 110 N CB 0.192 38.595 38.487 -0.141 0.000 0.994 110 N HN 0.277 nan 8.380 nan 0.000 0.489 111 I N 0.878 121.445 120.570 -0.005 0.000 2.689 111 I HA 0.291 4.460 4.170 -0.000 0.000 0.299 111 I C 0.434 176.538 176.117 -0.023 0.000 1.059 111 I CA -0.414 60.809 61.300 -0.128 0.000 1.055 111 I CB 1.587 39.423 38.000 -0.273 0.000 1.243 111 I HN -0.051 nan 8.210 nan 0.000 0.425 112 T N 1.720 116.166 114.554 -0.180 0.000 2.841 112 T HA 0.636 4.986 4.350 -0.000 0.000 0.296 112 T C -3.033 171.530 174.700 -0.227 0.000 1.166 112 T CA -2.135 59.769 62.100 -0.327 0.000 1.007 112 T CB 2.063 70.644 68.868 -0.479 0.000 1.253 112 T HN 0.195 nan 8.240 nan 0.000 0.511 113 P HA 0.320 nan 4.420 nan 0.000 0.273 113 P C -1.046 176.186 177.300 -0.112 0.000 1.428 113 P CA -0.115 62.956 63.100 -0.047 0.000 0.995 113 P CB 0.141 31.829 31.700 -0.019 0.000 1.286 114 Q N 3.223 122.911 119.800 -0.185 0.000 2.322 114 Q HA 0.226 4.566 4.340 -0.000 0.000 0.265 114 Q C -0.267 175.622 176.000 -0.185 0.000 0.985 114 Q CA -0.981 54.668 55.803 -0.257 0.000 0.849 114 Q CB 0.992 29.364 28.738 -0.610 0.000 1.274 114 Q HN 0.148 nan 8.270 nan 0.000 0.449 115 K N 2.055 122.387 120.400 -0.113 0.000 2.511 115 K HA -0.022 4.298 4.320 -0.000 0.000 0.280 115 K C 0.724 177.259 176.600 -0.107 0.000 1.008 115 K CA 0.379 56.618 56.287 -0.080 0.000 1.050 115 K CB 0.745 33.220 32.500 -0.041 0.000 0.889 115 K HN 0.728 nan 8.250 nan 0.000 0.484 116 S N 2.396 118.050 115.700 -0.076 0.000 2.383 116 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 116 S C 1.111 175.675 174.600 -0.061 0.000 1.030 116 S CA 1.365 59.524 58.200 -0.069 0.000 1.002 116 S CB -0.029 63.146 63.200 -0.041 0.000 0.829 116 S HN 0.532 nan 8.310 nan 0.000 0.467 117 D N 0.992 121.366 120.400 -0.044 0.000 2.178 117 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 117 D C 1.808 178.076 176.300 -0.052 0.000 0.980 117 D CA 0.429 54.410 54.000 -0.031 0.000 0.842 117 D CB -0.326 40.469 40.800 -0.009 0.000 0.948 117 D HN 0.249 nan 8.370 nan 0.000 0.472 118 L N 0.989 122.159 121.223 -0.088 0.000 2.023 118 L HA -0.067 4.272 4.340 -0.000 0.000 0.205 118 L C 1.773 178.550 176.870 -0.155 0.000 1.073 118 L CA 1.604 56.358 54.840 -0.144 0.000 0.745 118 L CB -0.955 40.994 42.059 -0.184 0.000 0.900 118 L HN -0.122 nan 8.230 nan 0.000 0.435 119 N N -0.426 118.160 118.700 -0.190 0.000 2.094 119 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 119 N C 1.754 177.240 175.510 -0.040 0.000 1.023 119 N CA 2.050 55.009 53.050 -0.151 0.000 0.857 119 N CB -0.141 38.241 38.487 -0.176 0.000 1.013 119 N HN 0.598 nan 8.380 nan 0.000 0.426 120 Q N -1.484 118.288 119.800 -0.047 0.000 2.392 120 Q HA 0.218 4.558 4.340 -0.000 0.000 0.203 120 Q C 0.975 176.959 176.000 -0.026 0.000 0.917 120 Q CA 0.410 56.197 55.803 -0.026 0.000 0.939 120 Q CB 0.692 29.418 28.738 -0.020 0.000 1.063 120 Q HN 0.416 nan 8.270 nan 0.000 0.516 121 G N 0.100 108.878 108.800 -0.036 0.000 3.157 121 G HA2 0.282 4.242 3.960 -0.000 0.000 0.206 121 G HA3 0.282 4.242 3.960 -0.000 0.000 0.206 121 G C 0.956 175.828 174.900 -0.048 0.000 1.903 121 G CA 0.335 45.420 45.100 -0.025 0.000 0.771 121 G HN 0.193 nan 8.290 nan 0.000 0.750 122 A N -0.779 121.997 122.820 -0.073 0.000 1.933 122 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 122 A C 2.122 179.509 177.584 -0.329 0.000 1.175 122 A CA 1.680 53.654 52.037 -0.106 0.000 0.628 122 A CB -0.857 18.073 19.000 -0.116 0.000 0.814 122 A HN 0.613 nan 8.150 nan 0.000 0.444 123 W N 0.573 121.503 121.300 -0.616 0.000 2.358 123 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 123 W C 2.343 178.613 176.519 -0.415 0.000 1.208 123 W CA 1.891 58.849 57.345 -0.644 0.000 1.274 123 W CB -0.203 28.915 29.460 -0.570 0.000 1.138 123 W HN 0.436 nan 8.180 nan 0.000 0.515 124 A N 0.928 123.649 122.820 -0.165 0.000 1.898 124 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 124 A C 1.988 179.419 177.584 -0.255 0.000 1.181 124 A CA 1.308 53.235 52.037 -0.182 0.000 0.620 124 A CB -0.735 18.218 19.000 -0.079 0.000 0.819 124 A HN 0.167 nan 8.150 nan 0.000 0.442 125 R N -0.797 119.571 120.500 -0.220 0.000 2.092 125 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 125 R C 2.013 177.978 176.300 -0.560 0.000 1.119 125 R CA 1.269 57.250 56.100 -0.198 0.000 0.970 125 R CB -1.263 29.072 30.300 0.060 0.000 0.864 125 R HN 0.541 nan 8.270 nan 0.000 0.440 126 L N 1.846 122.530 121.223 -0.898 0.000 2.056 126 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 126 L C 1.863 178.240 176.870 -0.821 0.000 1.078 126 L CA 1.770 55.810 54.840 -1.332 0.000 0.749 126 L CB -0.499 40.816 42.059 -1.240 0.000 0.901 126 L HN 0.102 nan 8.230 nan 0.000 0.433 127 E N -0.386 119.410 120.200 -0.673 0.000 2.097 127 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 127 E C 1.798 178.209 176.600 -0.316 0.000 1.000 127 E CA 1.508 57.633 56.400 -0.458 0.000 0.804 127 E CB -0.161 29.308 29.700 -0.384 0.000 0.740 127 E HN 0.571 nan 8.360 nan 0.000 0.454 128 D N 0.214 120.440 120.400 -0.289 0.000 2.117 128 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 128 D C 2.044 178.247 176.300 -0.163 0.000 0.987 128 D CA 0.890 54.779 54.000 -0.186 0.000 0.829 128 D CB -0.139 40.579 40.800 -0.137 0.000 0.961 128 D HN 0.107 nan 8.370 nan 0.000 0.460 129 Q N 0.482 120.147 119.800 -0.224 0.000 2.123 129 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 129 Q C 2.041 177.979 176.000 -0.104 0.000 0.966 129 Q CA 0.632 56.360 55.803 -0.126 0.000 0.845 129 Q CB -0.254 28.433 28.738 -0.085 0.000 0.907 129 Q HN 0.549 nan 8.270 nan 0.000 0.439 130 E N 0.926 121.019 120.200 -0.179 0.000 2.058 130 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 130 E C 2.110 178.680 176.600 -0.049 0.000 0.997 130 E CA 0.842 57.188 56.400 -0.091 0.000 0.801 130 E CB 0.050 29.671 29.700 -0.132 0.000 0.746 130 E HN 0.106 nan 8.360 nan 0.000 0.450 131 R N 0.945 121.397 120.500 -0.080 0.000 2.092 131 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 131 R C 2.341 178.615 176.300 -0.044 0.000 1.119 131 R CA 1.566 57.629 56.100 -0.061 0.000 0.970 131 R CB -0.196 30.050 30.300 -0.089 0.000 0.864 131 R HN 0.068 nan 8.270 nan 0.000 0.440 132 K N 0.727 121.102 120.400 -0.042 0.000 2.283 132 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 132 K C 2.134 178.734 176.600 0.000 0.000 1.048 132 K CA 0.717 56.991 56.287 -0.020 0.000 0.948 132 K CB -0.062 32.430 32.500 -0.012 0.000 0.742 132 K HN 0.186 nan 8.250 nan 0.000 0.458 133 L N 0.632 121.862 121.223 0.012 0.000 2.081 133 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 133 L C 2.318 179.202 176.870 0.023 0.000 1.080 133 L CA 0.747 55.608 54.840 0.034 0.000 0.754 133 L CB -0.374 41.717 42.059 0.054 0.000 0.893 133 L HN 0.243 nan 8.230 nan 0.000 0.433 134 I N -0.151 120.421 120.570 0.004 0.000 3.001 134 I HA -0.199 3.971 4.170 -0.000 0.000 0.268 134 I C 1.606 177.719 176.117 -0.008 0.000 1.267 134 I CA 1.232 62.529 61.300 -0.006 0.000 1.472 134 I CB -0.436 37.548 38.000 -0.028 0.000 1.089 134 I HN 0.166 nan 8.210 nan 0.000 0.468 135 D N 0.385 120.781 120.400 -0.006 0.000 2.317 135 D HA -0.029 4.610 4.640 -0.000 0.000 0.211 135 D C 1.013 177.315 176.300 0.004 0.000 0.966 135 D CA 0.414 54.410 54.000 -0.007 0.000 0.876 135 D CB -0.120 40.675 40.800 -0.009 0.000 0.927 135 D HN 0.281 nan 8.370 nan 0.000 0.519 136 R N 0.360 120.869 120.500 0.015 0.000 2.537 136 R HA 0.274 4.614 4.340 -0.000 0.000 0.280 136 R C 1.250 177.562 176.300 0.020 0.000 1.058 136 R CA -0.101 56.012 56.100 0.022 0.000 1.057 136 R CB 0.887 31.209 30.300 0.037 0.000 0.973 136 R HN -0.051 nan 8.270 nan 0.000 0.438 137 A N 2.781 125.612 122.820 0.018 0.000 1.972 137 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 137 A C 1.178 178.775 177.584 0.020 0.000 1.169 137 A CA 1.832 53.878 52.037 0.015 0.000 0.635 137 A CB -0.215 18.793 19.000 0.013 0.000 0.810 137 A HN 0.860 nan 8.150 nan 0.000 0.446 138 D N -0.976 119.440 120.400 0.027 0.000 2.339 138 D HA 0.138 4.777 4.640 -0.000 0.000 0.217 138 D C 0.230 176.554 176.300 0.039 0.000 1.050 138 D CA -0.041 53.977 54.000 0.031 0.000 0.856 138 D CB -0.294 40.525 40.800 0.031 0.000 0.922 138 D HN 0.434 nan 8.370 nan 0.000 0.518 139 I N 1.621 122.216 120.570 0.041 0.000 2.328 139 I HA 0.099 4.268 4.170 -0.000 0.000 0.287 139 I C 0.913 177.054 176.117 0.040 0.000 1.012 139 I CA -0.422 60.908 61.300 0.050 0.000 1.195 139 I CB 1.803 39.837 38.000 0.057 0.000 1.350 139 I HN -0.085 nan 8.210 nan 0.000 0.464 140 S N 2.341 118.072 115.700 0.052 0.000 2.502 140 S HA 0.253 4.722 4.470 -0.000 0.000 0.215 140 S C 0.605 175.234 174.600 0.048 0.000 1.009 140 S CA -0.206 58.022 58.200 0.047 0.000 0.908 140 S CB 0.364 63.602 63.200 0.064 0.000 0.801 140 S HN 0.492 nan 8.310 nan 0.000 0.505 141 S N 0.326 116.066 115.700 0.067 0.000 2.541 141 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 141 S C -1.310 173.280 174.600 -0.017 0.000 1.133 141 S CA -0.672 57.547 58.200 0.031 0.000 0.876 141 S CB 2.222 65.486 63.200 0.107 0.000 1.105 141 S HN 0.169 nan 8.310 nan 0.000 0.470 142 V N 2.906 122.762 119.914 -0.097 0.000 2.444 142 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 142 V C -1.644 174.283 176.094 -0.278 0.000 1.022 142 V CA -0.557 61.675 62.300 -0.112 0.000 0.850 142 V CB 0.917 32.725 31.823 -0.026 0.000 0.992 142 V HN 0.865 nan 8.190 nan 0.000 0.426 143 Y N 2.278 122.314 120.300 -0.440 0.000 2.328 143 Y HA 0.648 5.198 4.550 0.000 0.000 0.337 143 Y C 0.690 176.306 175.900 -0.473 0.000 0.966 143 Y CA -0.312 57.449 58.100 -0.566 0.000 1.136 143 Y CB 2.189 39.988 38.460 -1.102 0.000 1.170 143 Y HN 0.578 nan 8.280 nan 0.000 0.470 144 T N 3.323 117.698 114.554 -0.297 0.000 2.893 144 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 144 T C -1.044 173.521 174.700 -0.225 0.000 1.028 144 T CA -0.721 61.190 62.100 -0.315 0.000 0.995 144 T CB 1.617 70.079 68.868 -0.677 0.000 1.051 144 T HN 0.239 nan 8.240 nan 0.000 0.470 145 V N 1.890 121.851 119.914 0.079 0.000 2.540 145 V HA 0.783 4.903 4.120 -0.000 0.000 0.302 145 V C 0.072 176.334 176.094 0.280 0.000 1.035 145 V CA -0.632 61.802 62.300 0.224 0.000 0.873 145 V CB 1.867 33.867 31.823 0.295 0.000 0.992 145 V HN 0.970 nan 8.190 nan 0.000 0.428 146 T N 2.380 117.009 114.554 0.125 0.000 2.906 146 T HA 0.915 5.265 4.350 -0.000 0.000 0.295 146 T C -0.236 174.009 174.700 -0.758 0.000 1.075 146 T CA 0.300 62.263 62.100 -0.229 0.000 1.005 146 T CB 1.894 70.883 68.868 0.202 0.000 1.136 146 T HN 1.307 nan 8.240 nan 0.000 0.498 147 G N 2.420 110.318 108.800 -1.502 0.000 2.430 147 G HA2 0.638 4.598 3.960 -0.000 0.000 0.300 147 G HA3 0.638 4.598 3.960 -0.000 0.000 0.300 147 G C -3.438 170.892 174.900 -0.949 0.000 1.330 147 G CA -0.822 43.695 45.100 -0.971 0.000 0.813 147 G HN 0.627 nan 8.290 nan 0.000 0.487 148 P HA 0.644 nan 4.420 nan 0.000 0.285 148 P C -0.674 176.508 177.300 -0.197 0.000 1.280 148 P CA -0.609 62.177 63.100 -0.524 0.000 0.862 148 P CB 2.205 33.471 31.700 -0.724 0.000 1.153 149 L N 0.948 121.958 121.223 -0.356 0.000 2.334 149 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 149 L C -0.377 176.166 176.870 -0.544 0.000 1.018 149 L CA -0.853 53.842 54.840 -0.241 0.000 0.811 149 L CB 0.968 42.998 42.059 -0.048 0.000 1.271 149 L HN 0.345 nan 8.230 nan 0.000 0.443 150 Y N 0.232 120.545 120.300 0.022 0.000 2.705 150 Y HA 0.276 4.826 4.550 -0.000 0.000 0.355 150 Y C 0.505 176.410 175.900 0.008 0.000 1.039 150 Y CA -0.536 57.568 58.100 0.006 0.000 1.233 150 Y CB 0.819 39.299 38.460 0.033 0.000 1.103 150 Y HN 0.591 nan 8.280 nan 0.000 0.624 151 E N 1.345 121.602 120.200 0.094 0.000 2.134 151 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 151 E C 0.520 177.154 176.600 0.057 0.000 0.937 151 E CA 0.005 56.445 56.400 0.067 0.000 0.874 151 E CB 0.560 30.283 29.700 0.039 0.000 0.853 151 E HN 0.439 nan 8.360 nan 0.000 0.471 152 R N 1.201 121.726 120.500 0.042 0.000 2.828 152 R HA 0.345 4.684 4.340 -0.000 0.000 0.264 152 R C -0.850 175.469 176.300 0.032 0.000 1.022 152 R CA -0.785 55.334 56.100 0.031 0.000 1.021 152 R CB 0.851 31.165 30.300 0.023 0.000 1.163 152 R HN -0.223 nan 8.270 nan 0.000 0.494 153 D N 1.708 122.120 120.400 0.020 0.000 2.358 153 D HA 0.056 4.696 4.640 -0.000 0.000 0.258 153 D C 0.307 176.613 176.300 0.011 0.000 1.223 153 D CA -0.157 53.851 54.000 0.012 0.000 0.886 153 D CB 0.825 41.625 40.800 -0.001 0.000 1.120 153 D HN 0.498 nan 8.370 nan 0.000 0.482 154 M N 2.489 122.097 119.600 0.014 0.000 2.383 154 M HA 0.284 4.764 4.480 -0.000 0.000 0.247 154 M C 0.957 177.264 176.300 0.012 0.000 1.117 154 M CA 0.020 55.328 55.300 0.012 0.000 0.995 154 M CB -0.565 32.042 32.600 0.012 0.000 1.480 154 M HN 0.592 nan 8.290 nan 0.000 0.485 155 G N 1.613 110.414 108.800 0.002 0.000 2.655 155 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.680 155 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.680 155 G C -0.956 173.948 174.900 0.006 0.000 1.302 155 G CA -1.002 44.100 45.100 0.003 0.000 0.872 155 G HN 0.177 nan 8.290 nan 0.000 0.540 156 K N -0.240 120.178 120.400 0.029 0.000 2.316 156 K HA 0.565 4.884 4.320 -0.000 0.000 0.251 156 K C 0.405 177.117 176.600 0.187 0.000 0.934 156 K CA -0.905 55.445 56.287 0.105 0.000 0.802 156 K CB 1.908 34.418 32.500 0.017 0.000 1.171 156 K HN 0.562 nan 8.250 nan 0.000 0.426 157 L N 4.661 126.094 121.223 0.349 0.000 2.540 157 L HA 0.002 4.341 4.340 -0.000 0.000 0.276 157 L C -0.878 175.998 176.870 0.011 0.000 1.212 157 L CA -0.807 54.044 54.840 0.020 0.000 0.893 157 L CB 0.193 42.079 42.059 -0.288 0.000 1.138 157 L HN 0.382 nan 8.230 nan 0.000 0.491 158 P HA -0.038 nan 4.420 nan 0.000 0.227 158 P C 1.073 178.358 177.300 -0.025 0.000 1.161 158 P CA 0.701 63.798 63.100 -0.005 0.000 0.788 158 P CB 0.326 32.024 31.700 -0.003 0.000 0.822 159 G N -1.162 107.602 108.800 -0.059 0.000 3.233 159 G HA2 0.076 4.035 3.960 -0.000 0.000 0.227 159 G HA3 0.076 4.035 3.960 -0.000 0.000 0.227 159 G C 0.173 175.025 174.900 -0.081 0.000 1.175 159 G CA 0.288 45.352 45.100 -0.060 0.000 0.781 159 G HN 0.327 nan 8.290 nan 0.000 0.542 160 T N -1.107 113.392 114.554 -0.093 0.000 2.903 160 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 160 T C 0.426 175.106 174.700 -0.033 0.000 1.093 160 T CA -0.527 61.515 62.100 -0.096 0.000 1.002 160 T CB 1.811 70.559 68.868 -0.201 0.000 1.127 160 T HN 0.120 nan 8.240 nan 0.000 0.488 161 Q N 1.008 120.792 119.800 -0.026 0.000 2.319 161 Q HA 0.246 4.586 4.340 -0.000 0.000 0.202 161 Q C 0.229 176.235 176.000 0.011 0.000 0.896 161 Q CA -0.009 55.793 55.803 -0.001 0.000 0.942 161 Q CB 0.504 29.235 28.738 -0.011 0.000 1.083 161 Q HN 0.359 nan 8.270 nan 0.000 0.510 162 K N 1.555 121.953 120.400 -0.002 0.000 2.382 162 K HA 0.268 4.588 4.320 -0.000 0.000 0.275 162 K C -0.138 176.528 176.600 0.110 0.000 1.009 162 K CA -0.205 56.086 56.287 0.007 0.000 0.970 162 K CB 0.677 33.142 32.500 -0.059 0.000 0.934 162 K HN 0.075 nan 8.250 nan 0.000 0.479 163 A N 4.119 126.962 122.820 0.039 0.000 2.477 163 A HA 0.118 4.438 4.320 -0.000 0.000 0.246 163 A C -0.117 177.498 177.584 0.053 0.000 1.078 163 A CA 0.120 52.164 52.037 0.012 0.000 0.770 163 A CB -0.032 18.943 19.000 -0.043 0.000 1.011 163 A HN 0.931 nan 8.150 nan 0.000 0.494 164 H N -0.621 118.391 119.070 -0.097 0.000 3.014 164 H HA 0.635 5.191 4.556 -0.000 0.000 0.337 164 H C -1.694 173.629 175.328 -0.009 0.000 1.320 164 H CA -0.729 55.249 56.048 -0.118 0.000 1.128 164 H CB 0.867 30.537 29.762 -0.152 0.000 1.862 164 H HN 0.357 nan 8.280 nan 0.000 0.536 165 T N 2.674 117.297 114.554 0.116 0.000 2.930 165 T HA 0.348 4.698 4.350 -0.000 0.000 0.313 165 T C 0.577 175.554 174.700 0.461 0.000 1.019 165 T CA -0.603 61.564 62.100 0.112 0.000 1.004 165 T CB 0.342 69.159 68.868 -0.086 0.000 0.987 165 T HN 0.388 nan 8.240 nan 0.000 0.456 166 I N 4.691 125.457 120.570 0.327 0.000 2.618 166 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 166 I C -1.965 174.235 176.117 0.138 0.000 1.146 166 I CA -2.001 59.418 61.300 0.199 0.000 1.425 166 I CB 0.619 38.680 38.000 0.101 0.000 1.383 166 I HN 0.252 nan 8.210 nan 0.000 0.562 167 P HA -0.011 nan 4.420 nan 0.000 0.268 167 P C 0.260 177.384 177.300 -0.294 0.000 1.208 167 P CA 0.008 62.880 63.100 -0.380 0.000 0.777 167 P CB 0.610 31.814 31.700 -0.827 0.000 0.875 168 S N 0.692 116.218 115.700 -0.289 0.000 2.517 168 S HA 0.525 4.994 4.470 -0.000 0.000 0.214 168 S C 0.518 174.995 174.600 -0.204 0.000 0.991 168 S CA 0.258 58.357 58.200 -0.168 0.000 0.906 168 S CB -0.054 63.107 63.200 -0.066 0.000 0.789 168 S HN 0.625 nan 8.310 nan 0.000 0.513 169 A N -0.081 122.486 122.820 -0.422 0.000 2.566 169 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 169 A C -2.210 174.973 177.584 -0.667 0.000 1.071 169 A CA -0.912 50.951 52.037 -0.289 0.000 0.658 169 A CB 0.513 19.496 19.000 -0.028 0.000 1.285 169 A HN 0.301 nan 8.150 nan 0.000 0.427 170 Y N 0.153 120.444 120.300 -0.015 0.000 2.492 170 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 170 Y C -0.309 175.785 175.900 0.324 0.000 0.997 170 Y CA -0.501 57.518 58.100 -0.134 0.000 1.025 170 Y CB 1.707 39.755 38.460 -0.687 0.000 1.263 170 Y HN 0.883 nan 8.280 nan 0.000 0.454 171 W N 1.305 122.893 121.300 0.480 0.000 2.902 171 W HA 0.834 5.494 4.660 -0.000 0.000 0.346 171 W C -1.804 175.070 176.519 0.593 0.000 1.139 171 W CA -1.270 56.378 57.345 0.505 0.000 1.139 171 W CB 2.037 31.650 29.460 0.254 0.000 1.439 171 W HN 0.541 nan 8.180 nan 0.000 0.558 172 K N 1.396 122.287 120.400 0.818 0.000 2.553 172 K HA 0.492 4.811 4.320 -0.000 0.000 0.250 172 K C -2.200 174.748 176.600 0.580 0.000 0.953 172 K CA -0.524 56.116 56.287 0.588 0.000 0.800 172 K CB 2.615 35.313 32.500 0.330 0.000 1.243 172 K HN 0.395 nan 8.250 nan 0.000 0.435 173 V N 5.984 126.194 119.914 0.494 0.000 2.448 173 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 173 V C -0.452 175.893 176.094 0.418 0.000 1.025 173 V CA -0.653 61.870 62.300 0.372 0.000 0.859 173 V CB 1.404 33.309 31.823 0.137 0.000 0.988 173 V HN 0.661 nan 8.190 nan 0.000 0.431 174 I N 5.683 126.555 120.570 0.504 0.000 2.647 174 I HA 0.695 4.865 4.170 -0.000 0.000 0.295 174 I C -0.834 175.639 176.117 0.594 0.000 1.078 174 I CA -0.598 60.952 61.300 0.417 0.000 1.048 174 I CB 2.080 40.277 38.000 0.329 0.000 1.239 174 I HN 0.688 nan 8.210 nan 0.000 0.421 175 F N 4.694 124.860 119.950 0.360 0.000 2.643 175 F HA 0.816 5.343 4.527 0.000 0.000 0.314 175 F C -1.044 174.890 175.800 0.223 0.000 1.096 175 F CA -1.220 56.941 58.000 0.268 0.000 0.953 175 F CB 1.114 40.164 39.000 0.084 0.000 1.345 175 F HN 0.308 nan 8.300 nan 0.000 0.468 176 I N -0.172 120.622 120.570 0.374 0.000 2.607 176 I HA 0.610 4.780 4.170 -0.000 0.000 0.305 176 I C 0.183 176.493 176.117 0.323 0.000 0.995 176 I CA -0.700 60.742 61.300 0.236 0.000 1.148 176 I CB 1.634 39.745 38.000 0.185 0.000 1.323 176 I HN 1.054 nan 8.210 nan 0.000 0.461 177 N N 2.447 121.295 118.700 0.246 0.000 1.854 177 N HA -0.285 4.455 4.740 -0.000 0.000 0.172 177 N C 0.534 176.247 175.510 0.339 0.000 0.700 177 N CA 1.726 54.919 53.050 0.237 0.000 1.268 177 N CB -0.983 37.587 38.487 0.137 0.000 1.408 177 N HN 0.817 nan 8.380 nan 0.000 0.428 178 N N 0.250 119.089 118.700 0.231 0.000 2.499 178 N HA 0.116 4.856 4.740 -0.000 0.000 0.182 178 N C -0.233 175.284 175.510 0.012 0.000 1.034 178 N CA 0.810 53.938 53.050 0.129 0.000 0.882 178 N CB 1.009 39.510 38.487 0.024 0.000 1.125 178 N HN 0.345 nan 8.380 nan 0.000 0.436 179 S N -0.287 115.315 115.700 -0.162 0.000 2.556 179 S HA 0.258 4.728 4.470 -0.000 0.000 0.280 179 S C -2.551 171.561 174.600 -0.813 0.000 1.141 179 S CA -0.935 56.833 58.200 -0.720 0.000 0.883 179 S CB 1.850 64.768 63.200 -0.470 0.000 1.103 179 S HN -0.170 nan 8.310 nan 0.000 0.453 180 P HA 0.088 nan 4.420 nan 0.000 0.230 180 P C 1.178 178.176 177.300 -0.503 0.000 1.158 180 P CA 0.976 63.544 63.100 -0.885 0.000 0.769 180 P CB -0.172 30.545 31.700 -1.639 0.000 0.807 181 A N 0.227 122.754 122.820 -0.489 0.000 2.070 181 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 181 A C 2.016 179.504 177.584 -0.160 0.000 1.159 181 A CA 2.223 54.098 52.037 -0.271 0.000 0.656 181 A CB -1.053 17.799 19.000 -0.247 0.000 0.800 181 A HN 0.261 nan 8.150 nan 0.000 0.453 182 V N -4.869 114.949 119.914 -0.160 0.000 3.426 182 V HA 0.318 4.437 4.120 -0.000 0.000 0.271 182 V C 0.079 176.121 176.094 -0.088 0.000 1.530 182 V CA -0.022 62.221 62.300 -0.096 0.000 1.021 182 V CB -0.766 31.002 31.823 -0.091 0.000 0.824 182 V HN 0.337 nan 8.190 nan 0.000 0.432 183 N N 0.377 119.027 118.700 -0.083 0.000 2.362 183 N HA 0.524 5.264 4.740 -0.000 0.000 0.299 183 N C -0.916 174.641 175.510 0.077 0.000 1.170 183 N CA -0.778 52.230 53.050 -0.069 0.000 0.825 183 N CB 0.735 39.237 38.487 0.025 0.000 1.299 183 N HN 0.238 nan 8.380 nan 0.000 0.502 184 H N 0.747 119.887 119.070 0.116 0.000 2.948 184 H HA 0.064 4.620 4.556 -0.000 0.000 0.351 184 H C -0.622 174.839 175.328 0.221 0.000 1.079 184 H CA 0.451 56.544 56.048 0.076 0.000 1.407 184 H CB 0.074 29.860 29.762 0.040 0.000 1.373 184 H HN 0.563 nan 8.280 nan 0.000 0.605 185 Y N -1.413 119.067 120.300 0.299 0.000 2.644 185 Y HA 0.752 5.302 4.550 -0.000 0.000 0.338 185 Y C -1.302 174.756 175.900 0.263 0.000 1.119 185 Y CA -1.346 56.956 58.100 0.336 0.000 1.060 185 Y CB 0.936 39.628 38.460 0.386 0.000 1.294 185 Y HN 0.749 nan 8.280 nan 0.000 0.472 186 A N 0.906 124.011 122.820 0.475 0.000 2.606 186 A HA 0.982 5.302 4.320 -0.000 0.000 0.293 186 A C -1.727 175.994 177.584 0.228 0.000 1.082 186 A CA -0.421 51.741 52.037 0.209 0.000 0.685 186 A CB 1.315 20.445 19.000 0.216 0.000 1.284 186 A HN 1.923 nan 8.150 nan 0.000 0.408 187 A N 0.379 123.153 122.820 -0.076 0.000 2.488 187 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 187 A C -1.555 175.864 177.584 -0.275 0.000 1.044 187 A CA -0.370 51.667 52.037 -0.000 0.000 0.693 187 A CB 0.792 19.806 19.000 0.023 0.000 1.272 187 A HN 1.030 nan 8.150 nan 0.000 0.402 188 F N 0.799 120.877 119.950 0.214 0.000 2.576 188 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 188 F C -0.510 175.377 175.800 0.144 0.000 1.078 188 F CA -0.848 57.228 58.000 0.126 0.000 0.921 188 F CB 2.469 41.582 39.000 0.188 0.000 1.232 188 F HN 0.492 nan 8.300 nan 0.000 0.459 189 L N 3.083 124.365 121.223 0.097 0.000 2.470 189 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 189 L C -2.093 174.759 176.870 -0.031 0.000 0.964 189 L CA -0.638 54.314 54.840 0.188 0.000 0.839 189 L CB 1.358 43.538 42.059 0.201 0.000 1.276 189 L HN 0.428 nan 8.230 nan 0.000 0.403 190 F N 2.496 122.655 119.950 0.349 0.000 2.518 190 F HA 0.422 4.949 4.527 -0.000 0.000 0.323 190 F C 0.262 176.142 175.800 0.132 0.000 1.129 190 F CA -0.806 57.292 58.000 0.164 0.000 0.920 190 F CB 1.621 40.648 39.000 0.044 0.000 1.160 190 F HN 0.499 nan 8.300 nan 0.000 0.440 191 D N 1.545 122.111 120.400 0.278 0.000 2.400 191 D HA 0.017 4.657 4.640 -0.000 0.000 0.238 191 D C 1.183 177.571 176.300 0.147 0.000 1.157 191 D CA 0.248 54.352 54.000 0.173 0.000 0.889 191 D CB 0.969 41.865 40.800 0.160 0.000 1.199 191 D HN 0.489 nan 8.370 nan 0.000 0.436 192 Q N 1.299 121.151 119.800 0.086 0.000 2.152 192 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 192 Q C 1.021 177.052 176.000 0.051 0.000 0.985 192 Q CA 1.398 57.245 55.803 0.073 0.000 0.863 192 Q CB -0.434 28.325 28.738 0.034 0.000 0.904 192 Q HN 0.706 nan 8.270 nan 0.000 0.422 193 N N -0.357 118.382 118.700 0.065 0.000 2.362 193 N HA -0.002 4.738 4.740 -0.000 0.000 0.211 193 N C -0.517 175.042 175.510 0.080 0.000 1.170 193 N CA -0.162 52.924 53.050 0.060 0.000 0.828 193 N CB 0.174 38.697 38.487 0.061 0.000 1.034 193 N HN -0.193 nan 8.380 nan 0.000 0.475 194 T N 3.214 117.818 114.554 0.084 0.000 2.871 194 T HA 0.076 4.426 4.350 -0.000 0.000 0.296 194 T C -2.219 172.524 174.700 0.072 0.000 0.998 194 T CA -0.516 61.640 62.100 0.093 0.000 1.162 194 T CB 0.830 69.693 68.868 -0.008 0.000 0.947 194 T HN 0.249 nan 8.240 nan 0.000 0.536 195 P HA 0.148 nan 4.420 nan 0.000 0.269 195 P C 0.827 178.167 177.300 0.067 0.000 1.215 195 P CA -0.428 62.725 63.100 0.089 0.000 0.780 195 P CB 0.675 32.444 31.700 0.115 0.000 0.898 196 K N 1.848 122.275 120.400 0.046 0.000 2.103 196 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 196 K C 1.721 178.350 176.600 0.047 0.000 1.048 196 K CA 1.818 58.123 56.287 0.031 0.000 0.930 196 K CB -0.754 31.759 32.500 0.022 0.000 0.716 196 K HN 0.668 nan 8.250 nan 0.000 0.444 197 G N -0.090 108.750 108.800 0.066 0.000 3.181 197 G HA2 0.211 4.171 3.960 -0.000 0.000 0.219 197 G HA3 0.211 4.171 3.960 -0.000 0.000 0.219 197 G C 0.015 174.986 174.900 0.117 0.000 1.182 197 G CA 0.172 45.319 45.100 0.078 0.000 0.791 197 G HN 0.386 nan 8.290 nan 0.000 0.537 198 A N 0.411 123.323 122.820 0.154 0.000 2.445 198 A HA 0.394 4.714 4.320 -0.000 0.000 0.242 198 A C -0.052 177.705 177.584 0.288 0.000 1.075 198 A CA -0.240 51.955 52.037 0.264 0.000 0.777 198 A CB 0.440 19.649 19.000 0.349 0.000 1.013 198 A HN 0.185 nan 8.150 nan 0.000 0.493 199 D N 1.804 122.396 120.400 0.320 0.000 2.295 199 D HA 0.229 4.869 4.640 -0.000 0.000 0.248 199 D C 0.922 177.472 176.300 0.416 0.000 1.154 199 D CA -0.555 53.586 54.000 0.236 0.000 0.857 199 D CB 0.210 41.064 40.800 0.091 0.000 1.117 199 D HN 0.402 nan 8.370 nan 0.000 0.468 200 F N 2.048 122.227 119.950 0.382 0.000 2.333 200 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 200 F C 1.849 178.006 175.800 0.596 0.000 1.083 200 F CA 0.083 58.420 58.000 0.561 0.000 1.395 200 F CB -0.966 38.175 39.000 0.234 0.000 1.056 200 F HN 0.288 nan 8.300 nan 0.000 0.529 201 c N 0.815 119.236 118.600 -0.298 0.000 2.422 201 c HA -0.114 4.456 4.570 -0.000 0.000 0.286 201 c C 2.386 176.519 174.090 0.071 0.000 1.412 201 c CA 0.793 57.062 56.329 -0.099 0.000 1.786 201 c CB -1.690 40.647 42.510 -0.287 0.000 1.835 201 c HN 0.594 nan 8.230 nan 0.000 0.533 202 Q N -0.964 118.868 119.800 0.054 0.000 2.444 202 Q HA 0.101 4.440 4.340 -0.000 0.000 0.206 202 Q C 0.285 175.961 176.000 -0.539 0.000 0.948 202 Q CA 0.609 56.254 55.803 -0.264 0.000 0.946 202 Q CB 0.094 28.591 28.738 -0.401 0.000 1.027 202 Q HN 0.715 nan 8.270 nan 0.000 0.513 203 F N -0.157 119.851 119.950 0.097 0.000 2.805 203 F HA 0.275 4.802 4.527 -0.000 0.000 0.317 203 F C 0.101 175.884 175.800 -0.028 0.000 1.146 203 F CA -0.634 57.343 58.000 -0.038 0.000 1.265 203 F CB 0.577 39.349 39.000 -0.379 0.000 0.992 203 F HN -0.218 nan 8.300 nan 0.000 0.511 204 R N 1.157 121.681 120.500 0.039 0.000 2.491 204 R HA 0.504 4.844 4.340 -0.000 0.000 0.283 204 R C -0.063 176.160 176.300 -0.127 0.000 1.072 204 R CA -0.199 55.787 56.100 -0.190 0.000 1.048 204 R CB 1.032 31.198 30.300 -0.224 0.000 0.983 204 R HN 0.160 nan 8.270 nan 0.000 0.450 205 V N -1.781 118.050 119.914 -0.138 0.000 3.105 205 V HA 0.625 4.744 4.120 -0.000 0.000 0.311 205 V C -0.030 176.025 176.094 -0.065 0.000 1.287 205 V CA -1.036 61.220 62.300 -0.073 0.000 1.066 205 V CB 1.852 33.655 31.823 -0.033 0.000 1.105 205 V HN 0.861 nan 8.190 nan 0.000 0.462 206 T N -1.830 112.696 114.554 -0.048 0.000 2.918 206 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 206 T C 0.978 175.622 174.700 -0.095 0.000 1.001 206 T CA 0.111 62.190 62.100 -0.035 0.000 1.041 206 T CB 1.435 70.285 68.868 -0.030 0.000 1.028 206 T HN 0.798 nan 8.240 nan 0.000 0.511 207 V N 1.218 121.053 119.914 -0.132 0.000 2.343 207 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 207 V C 2.520 178.452 176.094 -0.269 0.000 1.051 207 V CA 1.986 64.113 62.300 -0.288 0.000 1.036 207 V CB -0.876 30.658 31.823 -0.482 0.000 0.654 207 V HN 0.892 nan 8.190 nan 0.000 0.451 208 D N -0.203 120.089 120.400 -0.181 0.000 2.133 208 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 208 D C 2.223 178.432 176.300 -0.152 0.000 0.997 208 D CA 1.710 55.619 54.000 -0.152 0.000 0.840 208 D CB -0.138 40.605 40.800 -0.095 0.000 0.947 208 D HN 0.642 nan 8.370 nan 0.000 0.452 209 E N -0.006 120.114 120.200 -0.132 0.000 2.077 209 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 209 E C 2.284 178.780 176.600 -0.174 0.000 0.989 209 E CA 0.701 57.030 56.400 -0.118 0.000 0.800 209 E CB -0.112 29.539 29.700 -0.082 0.000 0.746 209 E HN 0.269 nan 8.360 nan 0.000 0.452 210 I N 1.063 121.476 120.570 -0.262 0.000 2.226 210 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 210 I C 2.352 178.193 176.117 -0.459 0.000 1.100 210 I CA 1.295 62.321 61.300 -0.456 0.000 1.374 210 I CB -0.261 37.326 38.000 -0.688 0.000 1.057 210 I HN 0.166 nan 8.210 nan 0.000 0.413 211 E N 0.930 120.903 120.200 -0.379 0.000 2.058 211 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 211 E C 2.152 178.643 176.600 -0.182 0.000 0.997 211 E CA 1.313 57.542 56.400 -0.285 0.000 0.801 211 E CB -0.097 29.460 29.700 -0.238 0.000 0.746 211 E HN 0.441 nan 8.360 nan 0.000 0.450 212 K N 0.385 120.695 120.400 -0.150 0.000 2.147 212 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 212 K C 1.937 178.493 176.600 -0.074 0.000 1.049 212 K CA 0.910 57.142 56.287 -0.092 0.000 0.936 212 K CB 0.022 32.476 32.500 -0.077 0.000 0.722 212 K HN -0.021 nan 8.250 nan 0.000 0.446 213 R N -0.146 120.295 120.500 -0.099 0.000 2.317 213 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 213 R C 1.373 177.657 176.300 -0.028 0.000 0.914 213 R CA 1.108 57.175 56.100 -0.055 0.000 1.060 213 R CB 0.461 30.727 30.300 -0.057 0.000 1.015 213 R HN 0.279 nan 8.270 nan 0.000 0.498 214 T N -5.544 108.977 114.554 -0.054 0.000 2.954 214 T HA 0.196 4.545 4.350 -0.000 0.000 0.252 214 T C 1.386 176.120 174.700 0.057 0.000 0.983 214 T CA 0.452 62.569 62.100 0.028 0.000 0.941 214 T CB 1.042 69.900 68.868 -0.016 0.000 1.141 214 T HN 0.192 nan 8.240 nan 0.000 0.500 215 G N 1.768 110.570 108.800 0.003 0.000 2.148 215 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 215 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 215 G C -0.101 174.811 174.900 0.020 0.000 0.981 215 G CA 0.451 45.563 45.100 0.019 0.000 0.670 215 G HN 0.666 nan 8.290 nan 0.000 0.528 216 L N 0.268 121.479 121.223 -0.020 0.000 2.352 216 L HA 0.686 5.025 4.340 -0.000 0.000 0.269 216 L C 0.457 177.259 176.870 -0.114 0.000 1.034 216 L CA -1.336 53.483 54.840 -0.035 0.000 0.806 216 L CB 1.309 43.343 42.059 -0.042 0.000 1.244 216 L HN -0.092 nan 8.230 nan 0.000 0.447 217 I N 2.777 123.278 120.570 -0.114 0.000 2.382 217 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 217 I C 0.091 176.087 176.117 -0.202 0.000 1.007 217 I CA -0.258 60.955 61.300 -0.145 0.000 1.142 217 I CB 1.473 39.422 38.000 -0.086 0.000 1.289 217 I HN 0.445 nan 8.210 nan 0.000 0.453 218 I N 5.526 125.922 120.570 -0.291 0.000 2.612 218 I HA 0.200 4.370 4.170 -0.000 0.000 0.295 218 I C -0.252 175.752 176.117 -0.189 0.000 1.011 218 I CA -0.242 60.834 61.300 -0.374 0.000 1.326 218 I CB 0.581 38.210 38.000 -0.619 0.000 1.427 218 I HN 0.511 nan 8.210 nan 0.000 0.537 219 W N 3.834 125.047 121.300 -0.145 0.000 5.563 219 W HA -0.232 4.428 4.660 -0.000 0.000 0.396 219 W C 1.056 177.486 176.519 -0.149 0.000 1.519 219 W CA 0.399 57.655 57.345 -0.147 0.000 0.953 219 W CB -2.157 27.191 29.460 -0.186 0.000 2.691 219 W HN 0.668 nan 8.180 nan 0.000 1.444 220 A N -0.374 122.473 122.820 0.046 0.000 2.206 220 A HA 0.334 4.654 4.320 -0.000 0.000 0.211 220 A C 2.124 179.705 177.584 -0.005 0.000 1.158 220 A CA 1.437 53.472 52.037 -0.003 0.000 0.761 220 A CB -0.328 18.653 19.000 -0.033 0.000 0.801 220 A HN 0.529 nan 8.150 nan 0.000 0.473 221 G N -0.736 108.058 108.800 -0.008 0.000 3.042 221 G HA2 0.332 4.292 3.960 -0.000 0.000 0.212 221 G HA3 0.332 4.292 3.960 -0.000 0.000 0.212 221 G C 0.516 175.384 174.900 -0.054 0.000 1.166 221 G CA -0.307 44.774 45.100 -0.030 0.000 0.767 221 G HN 0.394 nan 8.290 nan 0.000 0.546 222 L N 1.019 122.209 121.223 -0.056 0.000 2.452 222 L HA 0.236 4.576 4.340 -0.000 0.000 0.267 222 L C -1.844 174.990 176.870 -0.061 0.000 1.188 222 L CA -1.733 53.054 54.840 -0.087 0.000 0.821 222 L CB 0.673 42.675 42.059 -0.095 0.000 1.102 222 L HN -0.072 nan 8.230 nan 0.000 0.470 223 P HA -0.010 nan 4.420 nan 0.000 0.268 223 P C -0.182 177.093 177.300 -0.042 0.000 1.208 223 P CA -0.167 62.903 63.100 -0.050 0.000 0.777 223 P CB 0.502 32.169 31.700 -0.054 0.000 0.875 224 D N 1.115 121.496 120.400 -0.032 0.000 2.116 224 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 224 D C 1.441 177.724 176.300 -0.028 0.000 0.998 224 D CA 1.541 55.524 54.000 -0.027 0.000 0.836 224 D CB -0.509 40.277 40.800 -0.023 0.000 0.951 224 D HN 0.585 nan 8.370 nan 0.000 0.449 225 D N 0.702 121.085 120.400 -0.029 0.000 2.178 225 D HA -0.108 4.531 4.640 -0.000 0.000 0.202 225 D C 2.049 178.331 176.300 -0.030 0.000 0.974 225 D CA 0.603 54.587 54.000 -0.026 0.000 0.841 225 D CB -0.336 40.450 40.800 -0.024 0.000 0.953 225 D HN 0.119 nan 8.370 nan 0.000 0.478 226 V N 1.160 121.048 119.914 -0.043 0.000 2.307 226 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 226 V C 2.824 178.890 176.094 -0.046 0.000 1.045 226 V CA 1.710 63.976 62.300 -0.057 0.000 1.024 226 V CB -0.675 31.094 31.823 -0.091 0.000 0.651 226 V HN 0.193 nan 8.190 nan 0.000 0.449 227 Q N 0.051 119.830 119.800 -0.034 0.000 2.061 227 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 227 Q C 2.456 178.443 176.000 -0.021 0.000 0.984 227 Q CA 1.965 57.760 55.803 -0.014 0.000 0.846 227 Q CB -0.474 28.254 28.738 -0.016 0.000 0.902 227 Q HN 0.664 nan 8.270 nan 0.000 0.421 228 A N 0.546 123.352 122.820 -0.023 0.000 1.902 228 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 228 A C 2.283 179.859 177.584 -0.013 0.000 1.181 228 A CA 1.833 53.857 52.037 -0.021 0.000 0.623 228 A CB -0.423 18.565 19.000 -0.020 0.000 0.818 228 A HN 0.259 nan 8.150 nan 0.000 0.443 229 S N -0.387 115.307 115.700 -0.009 0.000 2.362 229 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 229 S C 1.762 176.377 174.600 0.025 0.000 1.032 229 S CA 1.182 59.385 58.200 0.006 0.000 0.973 229 S CB -0.308 62.896 63.200 0.006 0.000 0.849 229 S HN 0.483 nan 8.310 nan 0.000 0.465 230 L N 0.877 122.107 121.223 0.012 0.000 2.270 230 L HA 0.115 4.455 4.340 -0.000 0.000 0.210 230 L C 2.066 178.945 176.870 0.015 0.000 1.104 230 L CA 0.801 55.660 54.840 0.032 0.000 0.804 230 L CB -0.300 41.706 42.059 -0.089 0.000 0.937 230 L HN 0.198 nan 8.230 nan 0.000 0.450 231 K N -0.376 120.015 120.400 -0.016 0.000 2.365 231 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 231 K C 1.582 178.167 176.600 -0.026 0.000 1.045 231 K CA 0.641 56.897 56.287 -0.051 0.000 0.962 231 K CB 0.116 32.559 32.500 -0.095 0.000 0.759 231 K HN 0.082 nan 8.250 nan 0.000 0.469 232 S N 0.629 116.331 115.700 0.003 0.000 2.597 232 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 232 S C -0.074 174.548 174.600 0.036 0.000 0.955 232 S CA -0.116 58.086 58.200 0.003 0.000 0.933 232 S CB 0.188 63.383 63.200 -0.007 0.000 0.788 232 S HN 0.047 nan 8.310 nan 0.000 0.488 233 K N 2.919 123.373 120.400 0.092 0.000 2.450 233 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 233 K C -3.214 173.489 176.600 0.172 0.000 0.953 233 K CA -2.410 53.946 56.287 0.115 0.000 0.844 233 K CB 0.871 33.456 32.500 0.142 0.000 1.103 233 K HN -0.172 nan 8.250 nan 0.000 0.429 234 P HA 0.099 nan 4.420 nan 0.000 0.266 234 P C -0.185 177.094 177.300 -0.035 0.000 1.195 234 P CA -0.086 63.039 63.100 0.041 0.000 0.768 234 P CB 0.878 32.558 31.700 -0.034 0.000 0.838 235 G N 0.707 109.408 108.800 -0.163 0.000 2.557 235 G HA2 0.395 4.354 3.960 -0.000 0.000 0.292 235 G HA3 0.395 4.354 3.960 -0.000 0.000 0.292 235 G C 0.717 175.401 174.900 -0.359 0.000 1.237 235 G CA -0.492 44.228 45.100 -0.634 0.000 0.978 235 G HN 0.417 nan 8.290 nan 0.000 0.498 236 V N -1.308 118.374 119.914 -0.387 0.000 3.578 236 V HA 0.196 4.316 4.120 -0.000 0.000 0.290 236 V C 2.102 178.041 176.094 -0.258 0.000 1.376 236 V CA 0.389 62.516 62.300 -0.287 0.000 1.083 236 V CB -0.170 31.457 31.823 -0.328 0.000 0.911 236 V HN 0.448 nan 8.190 nan 0.000 0.433 237 L N 1.705 122.832 121.223 -0.161 0.000 2.129 237 L HA 0.056 4.396 4.340 -0.000 0.000 0.212 237 L C -0.250 176.671 176.870 0.084 0.000 1.087 237 L CA 2.437 57.285 54.840 0.014 0.000 0.757 237 L CB -1.456 40.705 42.059 0.169 0.000 0.896 237 L HN 0.294 nan 8.230 nan 0.000 0.434 238 P HA -0.143 nan 4.420 nan 0.000 0.219 238 P C 1.273 178.654 177.300 0.136 0.000 1.146 238 P CA 1.054 64.296 63.100 0.238 0.000 0.808 238 P CB 0.104 31.927 31.700 0.205 0.000 0.779 239 E N -0.738 119.478 120.200 0.026 0.000 2.204 239 E HA -0.079 4.270 4.350 -0.000 0.000 0.195 239 E C 1.620 178.236 176.600 0.026 0.000 0.990 239 E CA 0.771 57.171 56.400 0.001 0.000 0.821 239 E CB -0.837 28.828 29.700 -0.058 0.000 0.750 239 E HN 0.240 nan 8.360 nan 0.000 0.477 240 L N -0.534 120.714 121.223 0.042 0.000 2.599 240 L HA 0.095 4.435 4.340 -0.000 0.000 0.230 240 L C 1.321 178.255 176.870 0.107 0.000 1.141 240 L CA 0.352 55.232 54.840 0.068 0.000 0.877 240 L CB -0.024 42.085 42.059 0.082 0.000 1.009 240 L HN 0.179 nan 8.230 nan 0.000 0.447 241 M N -1.222 118.472 119.600 0.156 0.000 2.404 241 M HA 0.262 4.742 4.480 -0.000 0.000 0.271 241 M C 1.172 177.614 176.300 0.237 0.000 1.128 241 M CA 0.302 55.737 55.300 0.225 0.000 0.982 241 M CB 1.004 33.812 32.600 0.347 0.000 1.445 241 M HN 0.236 nan 8.290 nan 0.000 0.495 242 G N 0.025 108.904 108.800 0.131 0.000 2.195 242 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.224 242 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.224 242 G C 0.104 175.015 174.900 0.018 0.000 0.990 242 G CA -0.401 44.745 45.100 0.076 0.000 0.639 242 G HN 0.466 nan 8.290 nan 0.000 0.514 243 c N 2.134 120.747 118.600 0.022 0.000 2.604 243 c HA 0.719 5.289 4.570 -0.000 0.000 0.396 243 c C 0.559 174.637 174.090 -0.020 0.000 1.282 243 c CA -0.647 55.663 56.329 -0.033 0.000 2.292 243 c CB 1.179 43.692 42.510 0.005 0.000 2.633 243 c HN 0.425 nan 8.230 nan 0.000 0.620 244 K N 1.668 122.046 120.400 -0.037 0.000 2.221 244 K HA 0.450 4.770 4.320 -0.000 0.000 0.243 244 K C -0.125 176.453 176.600 -0.036 0.000 0.968 244 K CA -0.320 55.948 56.287 -0.032 0.000 0.846 244 K CB 0.853 33.335 32.500 -0.030 0.000 1.141 244 K HN 0.949 nan 8.250 nan 0.000 0.434 245 N N 0.000 118.679 118.700 -0.036 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 245 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667