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 1qgl_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 D N 1.453 121.862 120.400 0.015 0.000 2.358 2 D HA 0.478 5.119 4.640 0.000 0.000 0.244 2 D C 0.193 176.520 176.300 0.045 0.000 1.163 2 D CA 0.588 54.597 54.000 0.016 0.000 0.945 2 D CB 1.031 41.817 40.800 -0.024 0.000 1.152 2 D HN 0.401 nan 8.370 nan 0.000 0.451 3 T N 1.349 115.939 114.554 0.059 0.000 2.794 3 T HA 0.479 4.829 4.350 0.000 0.000 0.280 3 T C -0.031 174.719 174.700 0.084 0.000 0.987 3 T CA -0.596 61.557 62.100 0.087 0.000 0.993 3 T CB 0.788 69.716 68.868 0.100 0.000 0.939 3 T HN 0.121 nan 8.240 nan 0.000 0.449 4 I N 3.393 124.030 120.570 0.111 0.000 2.533 4 I HA 0.493 4.663 4.170 0.000 0.000 0.290 4 I C -0.589 175.622 176.117 0.156 0.000 1.056 4 I CA -0.896 60.458 61.300 0.090 0.000 1.057 4 I CB 1.993 39.954 38.000 -0.065 0.000 1.240 4 I HN 0.332 nan 8.210 nan 0.000 0.423 5 V N 4.715 124.709 119.914 0.134 0.000 2.540 5 V HA 0.920 5.040 4.120 0.000 0.000 0.302 5 V C -0.104 176.082 176.094 0.153 0.000 1.035 5 V CA -0.419 61.974 62.300 0.154 0.000 0.873 5 V CB 1.886 33.789 31.823 0.133 0.000 0.992 5 V HN 0.944 nan 8.190 nan 0.000 0.428 6 A N 3.943 126.877 122.820 0.190 0.000 2.594 6 A HA 0.869 5.189 4.320 0.000 0.000 0.295 6 A C -1.604 176.113 177.584 0.222 0.000 1.071 6 A CA -0.533 51.620 52.037 0.193 0.000 0.685 6 A CB 2.105 21.188 19.000 0.139 0.000 1.285 6 A HN 0.619 nan 8.150 nan 0.000 0.405 7 V N 2.273 122.347 119.914 0.267 0.000 2.357 7 V HA 0.441 4.561 4.120 0.000 0.000 0.284 7 V C -0.135 176.052 176.094 0.154 0.000 1.018 7 V CA -0.313 62.122 62.300 0.225 0.000 0.841 7 V CB 1.190 33.188 31.823 0.291 0.000 0.991 7 V HN 0.971 nan 8.190 nan 0.000 0.437 8 E N 5.284 125.532 120.200 0.079 0.000 2.191 8 E HA 0.641 4.992 4.350 0.000 0.000 0.278 8 E C -1.412 175.123 176.600 -0.109 0.000 0.972 8 E CA -0.970 55.437 56.400 0.012 0.000 0.804 8 E CB 1.915 31.639 29.700 0.040 0.000 1.110 8 E HN 0.364 nan 8.360 nan 0.000 0.394 9 L N 3.274 124.392 121.223 -0.176 0.000 2.360 9 L HA 0.226 4.566 4.340 0.000 0.000 0.265 9 L C -0.513 176.320 176.870 -0.062 0.000 1.066 9 L CA -0.233 54.382 54.840 -0.375 0.000 0.929 9 L CB 0.618 42.305 42.059 -0.621 0.000 1.306 9 L HN 0.616 nan 8.230 nan 0.000 0.434 10 D N 0.824 121.169 120.400 -0.090 0.000 2.339 10 D HA 0.119 4.759 4.640 0.000 0.000 0.241 10 D C 1.206 177.578 176.300 0.120 0.000 1.183 10 D CA 0.087 54.036 54.000 -0.085 0.000 0.859 10 D CB 1.381 41.889 40.800 -0.488 0.000 1.067 10 D HN 0.583 nan 8.370 nan 0.000 0.484 11 T N 1.164 115.856 114.554 0.230 0.000 3.051 11 T HA -0.001 4.349 4.350 0.000 0.000 0.255 11 T C 0.635 175.472 174.700 0.228 0.000 1.085 11 T CA 0.191 62.428 62.100 0.228 0.000 1.109 11 T CB -0.054 68.938 68.868 0.206 0.000 0.921 11 T HN 0.349 nan 8.240 nan 0.000 0.488 12 Y N 2.622 122.992 120.300 0.117 0.000 2.326 12 Y HA 0.515 5.065 4.550 0.000 0.000 0.331 12 Y C -3.108 172.876 175.900 0.139 0.000 0.962 12 Y CA -3.229 54.938 58.100 0.111 0.000 1.167 12 Y CB 1.935 40.457 38.460 0.103 0.000 1.148 12 Y HN -0.070 nan 8.280 nan 0.000 0.463 13 P HA 0.140 nan 4.420 nan 0.000 0.269 13 P C -1.383 175.851 177.300 -0.111 0.000 1.263 13 P CA 0.248 63.273 63.100 -0.124 0.000 0.813 13 P CB 0.178 31.747 31.700 -0.217 0.000 0.868 14 N N 1.341 120.103 118.700 0.102 0.000 2.949 14 N HA 0.063 4.804 4.740 0.000 0.000 0.243 14 N C 1.244 176.771 175.510 0.029 0.000 1.113 14 N CA -0.253 52.880 53.050 0.139 0.000 0.980 14 N CB 0.150 38.755 38.487 0.197 0.000 1.256 14 N HN 0.322 nan 8.380 nan 0.000 0.508 15 T N -2.354 112.184 114.554 -0.028 0.000 2.849 15 T HA -0.236 4.114 4.350 0.000 0.000 0.270 15 T C 1.289 175.969 174.700 -0.034 0.000 1.066 15 T CA 1.189 63.253 62.100 -0.060 0.000 1.130 15 T CB -0.166 68.657 68.868 -0.075 0.000 0.864 15 T HN 0.428 nan 8.240 nan 0.000 0.481 16 D N 2.232 122.629 120.400 -0.005 0.000 2.378 16 D HA -0.051 4.589 4.640 0.000 0.000 0.227 16 D C 1.468 177.762 176.300 -0.009 0.000 1.012 16 D CA 0.362 54.359 54.000 -0.005 0.000 0.905 16 D CB -0.525 40.280 40.800 0.009 0.000 0.895 16 D HN 0.811 nan 8.370 nan 0.000 0.532 17 I N -5.877 114.687 120.570 -0.010 0.000 3.813 17 I HA 0.602 4.773 4.170 0.000 0.000 0.323 17 I C 1.031 177.126 176.117 -0.038 0.000 1.536 17 I CA -0.244 61.045 61.300 -0.020 0.000 1.083 17 I CB 0.957 38.953 38.000 -0.006 0.000 1.265 17 I HN 0.000 nan 8.210 nan 0.000 0.507 18 G N 0.667 109.435 108.800 -0.053 0.000 2.259 18 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 18 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 18 G C -0.180 174.645 174.900 -0.126 0.000 1.001 18 G CA -0.019 45.033 45.100 -0.079 0.000 0.627 18 G HN 0.437 nan 8.290 nan 0.000 0.501 19 D N 2.918 123.246 120.400 -0.119 0.000 2.506 19 D HA 0.401 5.041 4.640 0.000 0.000 0.234 19 D C -1.667 174.401 176.300 -0.387 0.000 1.143 19 D CA -0.289 53.560 54.000 -0.251 0.000 0.871 19 D CB 0.745 41.491 40.800 -0.090 0.000 1.190 19 D HN 0.205 nan 8.370 nan 0.000 0.459 20 P HA 0.053 nan 4.420 nan 0.000 0.274 20 P C -0.014 176.853 177.300 -0.721 0.000 1.260 20 P CA -0.295 62.366 63.100 -0.732 0.000 0.793 20 P CB 0.421 31.483 31.700 -1.062 0.000 1.048 21 S N -0.102 115.191 115.700 -0.678 0.000 2.994 21 S HA 0.323 4.793 4.470 0.000 0.000 0.247 21 S C -0.523 173.944 174.600 -0.221 0.000 1.323 21 S CA -0.265 57.722 58.200 -0.354 0.000 1.246 21 S CB -1.444 61.662 63.200 -0.157 0.000 0.994 21 S HN 0.441 nan 8.310 nan 0.000 0.484 22 Y N -4.715 115.589 120.300 0.007 0.000 2.774 22 Y HA 0.667 5.217 4.550 0.000 0.000 0.346 22 Y C -3.636 172.390 175.900 0.210 0.000 1.222 22 Y CA -3.092 55.042 58.100 0.057 0.000 1.088 22 Y CB -0.355 38.131 38.460 0.044 0.000 1.354 22 Y HN -0.100 nan 8.280 nan 0.000 0.455 23 P HA 0.175 nan 4.420 nan 0.000 0.266 23 P C -0.840 176.869 177.300 0.683 0.000 1.195 23 P CA 0.939 64.284 63.100 0.409 0.000 0.768 23 P CB 0.184 31.945 31.700 0.102 0.000 0.838 24 H N 1.463 120.851 119.070 0.531 0.000 3.042 24 H HA 0.513 5.069 4.556 0.000 0.000 0.346 24 H C -0.929 174.596 175.328 0.329 0.000 1.294 24 H CA -1.157 55.179 56.048 0.480 0.000 1.141 24 H CB 0.682 30.651 29.762 0.346 0.000 1.872 24 H HN 0.298 nan 8.280 nan 0.000 0.541 25 I N -0.398 120.284 120.570 0.187 0.000 2.493 25 I HA 0.879 5.049 4.170 0.000 0.000 0.298 25 I C -0.268 175.908 176.117 0.099 0.000 0.998 25 I CA -0.744 60.526 61.300 -0.050 0.000 1.137 25 I CB 1.978 39.855 38.000 -0.205 0.000 1.310 25 I HN 0.766 nan 8.210 nan 0.000 0.445 26 G N 5.566 114.410 108.800 0.074 0.000 2.690 26 G HA2 0.658 4.619 3.960 0.000 0.000 0.291 26 G HA3 0.658 4.619 3.960 0.000 0.000 0.291 26 G C -1.401 173.548 174.900 0.081 0.000 1.403 26 G CA -0.868 44.300 45.100 0.113 0.000 0.864 26 G HN 0.644 nan 8.290 nan 0.000 0.480 27 I N 1.547 122.145 120.570 0.046 0.000 2.330 27 I HA 0.258 4.428 4.170 0.000 0.000 0.289 27 I C -1.006 175.111 176.117 0.001 0.000 1.001 27 I CA -0.716 60.611 61.300 0.046 0.000 1.193 27 I CB 1.671 39.689 38.000 0.030 0.000 1.345 27 I HN 0.209 nan 8.210 nan 0.000 0.461 28 D N 7.974 128.424 120.400 0.083 0.000 2.303 28 D HA 0.389 5.029 4.640 0.000 0.000 0.236 28 D C -0.301 176.074 176.300 0.125 0.000 1.068 28 D CA -0.234 53.818 54.000 0.088 0.000 0.830 28 D CB 2.287 43.216 40.800 0.215 0.000 1.109 28 D HN 0.157 nan 8.370 nan 0.000 0.496 29 I N 2.454 123.058 120.570 0.056 0.000 2.371 29 I HA 0.118 4.288 4.170 0.000 0.000 0.282 29 I C 0.975 177.141 176.117 0.082 0.000 1.031 29 I CA -0.479 60.881 61.300 0.100 0.000 1.180 29 I CB 0.578 38.641 38.000 0.105 0.000 1.336 29 I HN 0.446 nan 8.210 nan 0.000 0.467 30 K N 1.723 122.223 120.400 0.167 0.000 3.363 30 K HA -0.210 4.111 4.320 0.000 0.000 0.313 30 K C 0.349 176.936 176.600 -0.022 0.000 1.259 30 K CA 1.176 57.564 56.287 0.168 0.000 0.942 30 K CB -0.822 31.734 32.500 0.094 0.000 1.229 30 K HN 0.612 nan 8.250 nan 0.000 0.440 31 S N -0.724 114.797 115.700 -0.299 0.000 2.537 31 S HA 0.342 4.812 4.470 0.000 0.000 0.270 31 S C 0.214 174.172 174.600 -1.069 0.000 1.142 31 S CA -0.359 57.390 58.200 -0.752 0.000 0.870 31 S CB 2.336 65.330 63.200 -0.343 0.000 1.112 31 S HN 0.101 nan 8.310 nan 0.000 0.466 32 V N 3.994 123.127 119.914 -1.301 0.000 3.141 32 V HA 0.224 4.344 4.120 0.000 0.000 0.265 32 V C 0.822 176.773 176.094 -0.240 0.000 1.126 32 V CA 1.231 63.154 62.300 -0.629 0.000 1.141 32 V CB -0.632 31.016 31.823 -0.291 0.000 0.743 32 V HN 0.709 nan 8.190 nan 0.000 0.492 33 R N 1.538 121.885 120.500 -0.254 0.000 2.608 33 R HA 0.287 4.627 4.340 0.000 0.000 0.277 33 R C 0.486 176.715 176.300 -0.117 0.000 1.341 33 R CA -0.051 55.966 56.100 -0.138 0.000 1.199 33 R CB 0.344 30.566 30.300 -0.130 0.000 1.156 33 R HN 0.364 nan 8.270 nan 0.000 0.558 34 S N 2.732 118.394 115.700 -0.065 0.000 2.642 34 S HA -0.078 4.392 4.470 0.000 0.000 0.308 34 S C 1.213 175.737 174.600 -0.125 0.000 1.255 34 S CA 0.064 58.227 58.200 -0.061 0.000 1.057 34 S CB 0.500 63.711 63.200 0.019 0.000 0.785 34 S HN 0.451 nan 8.310 nan 0.000 0.500 35 K N 1.306 121.568 120.400 -0.230 0.000 2.288 35 K HA 0.080 4.400 4.320 0.000 0.000 0.201 35 K C 0.546 176.957 176.600 -0.315 0.000 1.048 35 K CA 0.978 57.047 56.287 -0.363 0.000 0.956 35 K CB -0.061 31.938 32.500 -0.835 0.000 0.746 35 K HN 0.497 nan 8.250 nan 0.000 0.461 36 K N 0.048 120.309 120.400 -0.233 0.000 2.546 36 K HA 0.210 4.530 4.320 0.000 0.000 0.264 36 K C -1.401 175.201 176.600 0.003 0.000 0.937 36 K CA -0.382 55.855 56.287 -0.084 0.000 0.833 36 K CB 1.661 34.129 32.500 -0.053 0.000 1.378 36 K HN 0.030 nan 8.250 nan 0.000 0.432 37 T N -0.454 114.136 114.554 0.059 0.000 2.841 37 T HA 0.932 5.282 4.350 0.000 0.000 0.296 37 T C -1.227 173.572 174.700 0.164 0.000 1.166 37 T CA -0.725 61.455 62.100 0.133 0.000 1.007 37 T CB 1.689 70.631 68.868 0.124 0.000 1.253 37 T HN 0.746 nan 8.240 nan 0.000 0.511 38 A N 0.980 123.940 122.820 0.234 0.000 2.520 38 A HA 0.744 5.064 4.320 0.000 0.000 0.298 38 A C -0.549 177.234 177.584 0.332 0.000 1.051 38 A CA -1.022 51.152 52.037 0.227 0.000 0.690 38 A CB 1.562 20.657 19.000 0.159 0.000 1.281 38 A HN 1.070 nan 8.150 nan 0.000 0.402 39 K N 0.770 121.322 120.400 0.253 0.000 2.448 39 K HA 0.204 4.525 4.320 0.000 0.000 0.278 39 K C -1.136 175.635 176.600 0.285 0.000 1.009 39 K CA 0.244 56.624 56.287 0.155 0.000 0.995 39 K CB 0.418 32.744 32.500 -0.290 0.000 0.917 39 K HN 0.651 nan 8.250 nan 0.000 0.481 40 W N 5.616 126.989 121.300 0.121 0.000 2.647 40 W HA 0.314 4.974 4.660 0.000 0.000 0.328 40 W C -1.230 175.361 176.519 0.121 0.000 1.018 40 W CA -1.075 56.347 57.345 0.130 0.000 1.245 40 W CB 0.829 30.382 29.460 0.155 0.000 1.356 40 W HN 0.491 nan 8.180 nan 0.000 0.443 41 N N 7.152 125.831 118.700 -0.035 0.000 2.895 41 N HA 0.018 4.759 4.740 0.000 0.000 0.277 41 N C 0.337 175.557 175.510 -0.483 0.000 1.185 41 N CA -0.042 52.880 53.050 -0.214 0.000 1.106 41 N CB 0.394 38.836 38.487 -0.075 0.000 1.422 41 N HN 0.424 nan 8.380 nan 0.000 0.521 42 M N 1.536 120.580 119.600 -0.927 0.000 2.252 42 M HA -0.035 4.445 4.480 0.000 0.000 0.348 42 M C -0.308 175.694 176.300 -0.496 0.000 1.334 42 M CA 0.666 55.360 55.300 -1.011 0.000 1.071 42 M CB 0.063 31.934 32.600 -1.216 0.000 1.763 42 M HN 0.324 nan 8.290 nan 0.000 0.452 43 Q N 4.201 123.679 119.800 -0.537 0.000 2.431 43 Q HA 0.243 4.584 4.340 0.000 0.000 0.249 43 Q C -0.336 175.490 176.000 -0.289 0.000 1.025 43 Q CA -0.506 54.972 55.803 -0.542 0.000 0.835 43 Q CB 0.778 28.964 28.738 -0.919 0.000 1.207 43 Q HN 0.581 nan 8.270 nan 0.000 0.490 44 N N 1.399 119.998 118.700 -0.168 0.000 2.411 44 N HA -0.056 4.684 4.740 0.000 0.000 0.265 44 N C 0.778 176.262 175.510 -0.042 0.000 1.266 44 N CA 1.801 54.813 53.050 -0.063 0.000 0.889 44 N CB 0.606 39.056 38.487 -0.061 0.000 1.069 44 N HN 0.947 nan 8.380 nan 0.000 0.476 45 G N 2.660 111.473 108.800 0.022 0.000 2.195 45 G HA2 -0.238 3.723 3.960 0.000 0.000 0.246 45 G HA3 -0.238 3.723 3.960 0.000 0.000 0.246 45 G C -0.079 174.842 174.900 0.034 0.000 0.984 45 G CA 0.107 45.224 45.100 0.028 0.000 0.633 45 G HN 0.608 nan 8.290 nan 0.000 0.525 46 K N 0.100 120.520 120.400 0.033 0.000 2.156 46 K HA 0.643 4.964 4.320 0.000 0.000 0.250 46 K C 0.090 176.804 176.600 0.190 0.000 0.955 46 K CA -0.881 55.445 56.287 0.066 0.000 0.855 46 K CB 2.665 35.133 32.500 -0.054 0.000 1.101 46 K HN -0.003 nan 8.250 nan 0.000 0.434 47 V N 2.129 122.109 119.914 0.109 0.000 2.455 47 V HA 0.247 4.367 4.120 0.000 0.000 0.273 47 V C 0.628 176.620 176.094 -0.169 0.000 1.045 47 V CA -0.109 62.169 62.300 -0.038 0.000 0.976 47 V CB 0.880 32.684 31.823 -0.032 0.000 0.993 47 V HN 0.932 nan 8.190 nan 0.000 0.475 48 G N 3.351 111.667 108.800 -0.808 0.000 2.568 48 G HA2 0.698 4.658 3.960 0.000 0.000 0.313 48 G HA3 0.698 4.658 3.960 0.000 0.000 0.313 48 G C -0.758 173.509 174.900 -1.055 0.000 1.227 48 G CA -0.478 43.869 45.100 -1.255 0.000 0.979 48 G HN 0.568 nan 8.290 nan 0.000 0.486 49 T N -0.191 113.988 114.554 -0.626 0.000 2.886 49 T HA 0.681 5.032 4.350 0.000 0.000 0.292 49 T C -0.386 174.054 174.700 -0.433 0.000 1.012 49 T CA -0.121 61.711 62.100 -0.448 0.000 0.982 49 T CB 1.692 70.349 68.868 -0.352 0.000 1.018 49 T HN 0.972 nan 8.240 nan 0.000 0.451 50 A N 2.831 125.243 122.820 -0.681 0.000 2.355 50 A HA 0.754 5.074 4.320 0.000 0.000 0.317 50 A C -1.089 176.075 177.584 -0.701 0.000 1.094 50 A CA -0.736 50.878 52.037 -0.705 0.000 0.764 50 A CB 0.895 19.273 19.000 -1.037 0.000 1.230 50 A HN 0.880 nan 8.150 nan 0.000 0.448 51 H N 1.917 120.879 119.070 -0.180 0.000 2.658 51 H HA 0.490 5.046 4.556 0.000 0.000 0.337 51 H C -1.389 173.911 175.328 -0.046 0.000 1.009 51 H CA -0.353 55.641 56.048 -0.090 0.000 1.231 51 H CB 1.538 31.261 29.762 -0.066 0.000 1.508 51 H HN 0.479 nan 8.280 nan 0.000 0.517 52 I N 5.093 125.720 120.570 0.094 0.000 2.378 52 I HA 0.289 4.459 4.170 0.000 0.000 0.291 52 I C 0.410 176.589 176.117 0.102 0.000 0.992 52 I CA -0.432 60.934 61.300 0.110 0.000 1.154 52 I CB 1.369 39.432 38.000 0.105 0.000 1.315 52 I HN 0.417 nan 8.210 nan 0.000 0.448 53 I N 3.168 123.769 120.570 0.053 0.000 2.828 53 I HA 0.721 4.891 4.170 0.000 0.000 0.302 53 I C -1.685 174.357 176.117 -0.124 0.000 1.101 53 I CA -1.072 60.186 61.300 -0.070 0.000 1.031 53 I CB 2.527 40.479 38.000 -0.081 0.000 1.231 53 I HN 0.587 nan 8.210 nan 0.000 0.427 54 Y N 3.875 123.866 120.300 -0.515 0.000 2.474 54 Y HA 0.487 5.037 4.550 0.000 0.000 0.326 54 Y C -1.986 173.652 175.900 -0.436 0.000 1.160 54 Y CA -0.757 57.024 58.100 -0.531 0.000 1.056 54 Y CB 1.749 39.673 38.460 -0.893 0.000 1.330 54 Y HN 0.947 nan 8.280 nan 0.000 0.447 55 N N 0.689 118.740 118.700 -1.081 0.000 2.264 55 N HA 0.329 5.069 4.740 0.000 0.000 0.288 55 N C -0.381 174.610 175.510 -0.865 0.000 1.094 55 N CA -0.226 52.398 53.050 -0.711 0.000 0.817 55 N CB 1.851 40.106 38.487 -0.386 0.000 1.604 55 N HN 0.438 nan 8.380 nan 0.000 0.473 56 S N 0.118 115.563 115.700 -0.425 0.000 2.474 56 S HA -0.088 4.382 4.470 0.000 0.000 0.235 56 S C 1.302 175.785 174.600 -0.194 0.000 0.997 56 S CA 0.742 58.807 58.200 -0.225 0.000 0.949 56 S CB -0.492 62.695 63.200 -0.022 0.000 0.766 56 S HN 0.373 nan 8.310 nan 0.000 0.517 57 V N 2.544 122.332 119.914 -0.209 0.000 2.283 57 V HA -0.104 4.016 4.120 0.000 0.000 0.243 57 V C 2.320 178.318 176.094 -0.161 0.000 1.039 57 V CA 1.987 64.195 62.300 -0.152 0.000 1.016 57 V CB -0.597 31.146 31.823 -0.134 0.000 0.650 57 V HN 0.458 nan 8.190 nan 0.000 0.449 58 D N -0.387 119.883 120.400 -0.216 0.000 2.249 58 D HA -0.018 4.622 4.640 0.000 0.000 0.205 58 D C 0.920 177.110 176.300 -0.184 0.000 0.962 58 D CA 0.309 54.198 54.000 -0.185 0.000 0.860 58 D CB -0.100 40.585 40.800 -0.192 0.000 0.955 58 D HN 0.426 nan 8.370 nan 0.000 0.505 59 K N 0.144 120.375 120.400 -0.281 0.000 3.150 59 K HA -0.229 4.092 4.320 0.000 0.000 0.267 59 K C -0.044 176.548 176.600 -0.014 0.000 1.028 59 K CA 0.262 56.470 56.287 -0.131 0.000 0.753 59 K CB -0.991 31.491 32.500 -0.030 0.000 1.288 59 K HN -0.007 nan 8.250 nan 0.000 0.473 60 R N 1.333 121.764 120.500 -0.115 0.000 2.439 60 R HA 0.400 4.741 4.340 0.000 0.000 0.310 60 R C -1.410 175.004 176.300 0.191 0.000 0.955 60 R CA -0.815 55.298 56.100 0.022 0.000 0.853 60 R CB 0.980 31.246 30.300 -0.057 0.000 1.171 60 R HN 0.191 nan 8.270 nan 0.000 0.449 61 L N 3.116 124.527 121.223 0.313 0.000 2.265 61 L HA 0.586 4.927 4.340 0.000 0.000 0.289 61 L C -1.124 175.879 176.870 0.221 0.000 1.033 61 L CA 0.433 55.478 54.840 0.342 0.000 0.814 61 L CB 1.434 43.694 42.059 0.334 0.000 1.203 61 L HN 0.621 nan 8.230 nan 0.000 0.423 62 S N 3.455 119.249 115.700 0.156 0.000 2.566 62 S HA 0.971 5.441 4.470 0.000 0.000 0.298 62 S C -0.800 173.866 174.600 0.110 0.000 1.083 62 S CA -0.443 57.825 58.200 0.114 0.000 0.978 62 S CB 1.863 65.099 63.200 0.061 0.000 1.073 62 S HN 0.899 nan 8.310 nan 0.000 0.491 63 A N 1.600 124.475 122.820 0.091 0.000 2.449 63 A HA 0.820 5.141 4.320 0.000 0.000 0.302 63 A C -1.401 176.205 177.584 0.036 0.000 1.048 63 A CA -0.653 51.426 52.037 0.070 0.000 0.708 63 A CB 1.246 20.288 19.000 0.070 0.000 1.274 63 A HN 0.624 nan 8.150 nan 0.000 0.410 64 V N 1.622 121.553 119.914 0.028 0.000 2.638 64 V HA 0.642 4.762 4.120 0.000 0.000 0.306 64 V C -0.673 175.395 176.094 -0.044 0.000 1.052 64 V CA -0.609 61.705 62.300 0.024 0.000 0.885 64 V CB 1.652 33.526 31.823 0.084 0.000 0.999 64 V HN 0.727 nan 8.190 nan 0.000 0.424 65 V N 3.666 123.533 119.914 -0.079 0.000 2.531 65 V HA 0.843 4.963 4.120 0.000 0.000 0.301 65 V C -0.096 175.981 176.094 -0.029 0.000 1.034 65 V CA -0.196 62.016 62.300 -0.147 0.000 0.865 65 V CB 2.002 33.609 31.823 -0.361 0.000 0.995 65 V HN 1.095 nan 8.190 nan 0.000 0.424 66 S N 3.930 119.582 115.700 -0.080 0.000 2.651 66 S HA 0.866 5.336 4.470 0.000 0.000 0.279 66 S C -1.657 172.836 174.600 -0.180 0.000 1.148 66 S CA -0.770 57.425 58.200 -0.008 0.000 0.837 66 S CB 2.065 65.295 63.200 0.051 0.000 1.138 66 S HN 0.401 nan 8.310 nan 0.000 0.478 67 Y N -0.076 120.276 120.300 0.087 0.000 2.536 67 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 67 Y C -2.615 173.300 175.900 0.024 0.000 1.000 67 Y CA -2.095 56.027 58.100 0.036 0.000 1.051 67 Y CB 1.536 40.030 38.460 0.056 0.000 1.259 67 Y HN 0.502 nan 8.280 nan 0.000 0.468 68 P HA 0.055 nan 4.420 nan 0.000 0.266 68 P C -0.662 176.694 177.300 0.092 0.000 1.195 68 P CA 0.516 63.677 63.100 0.101 0.000 0.768 68 P CB 0.218 31.962 31.700 0.074 0.000 0.838 69 N N -0.780 117.960 118.700 0.066 0.000 2.708 69 N HA -0.164 4.576 4.740 0.000 0.000 0.249 69 N C -0.281 175.264 175.510 0.058 0.000 1.097 69 N CA 0.365 53.446 53.050 0.050 0.000 0.710 69 N CB -1.013 37.494 38.487 0.033 0.000 1.032 69 N HN 0.539 nan 8.380 nan 0.000 0.551 70 A N -0.417 122.457 122.820 0.089 0.000 2.569 70 A HA 0.589 4.909 4.320 0.000 0.000 0.290 70 A C -0.885 176.766 177.584 0.111 0.000 1.136 70 A CA -0.782 51.314 52.037 0.098 0.000 0.710 70 A CB 1.384 20.467 19.000 0.138 0.000 1.303 70 A HN 0.071 nan 8.150 nan 0.000 0.413 71 D N 1.009 121.473 120.400 0.106 0.000 2.377 71 D HA 0.453 5.094 4.640 0.000 0.000 0.245 71 D C 0.485 176.875 176.300 0.151 0.000 1.196 71 D CA 0.566 54.628 54.000 0.104 0.000 0.962 71 D CB 1.217 42.066 40.800 0.083 0.000 1.127 71 D HN 0.618 nan 8.370 nan 0.000 0.471 72 S N -1.134 114.643 115.700 0.130 0.000 2.664 72 S HA 0.766 5.236 4.470 0.000 0.000 0.304 72 S C -0.600 174.088 174.600 0.146 0.000 1.099 72 S CA -0.990 57.297 58.200 0.145 0.000 1.003 72 S CB 1.939 65.198 63.200 0.098 0.000 1.092 72 S HN 0.526 nan 8.310 nan 0.000 0.525 73 A N 1.145 124.056 122.820 0.152 0.000 2.330 73 A HA 0.772 5.093 4.320 0.000 0.000 0.327 73 A C -0.149 177.475 177.584 0.066 0.000 1.155 73 A CA -0.663 51.455 52.037 0.136 0.000 0.803 73 A CB 0.935 20.055 19.000 0.199 0.000 1.208 73 A HN 0.789 nan 8.150 nan 0.000 0.477 74 T N 0.920 115.517 114.554 0.070 0.000 2.893 74 T HA 0.643 4.993 4.350 0.000 0.000 0.291 74 T C -1.203 173.538 174.700 0.069 0.000 1.028 74 T CA -0.460 61.674 62.100 0.056 0.000 0.995 74 T CB 1.611 70.511 68.868 0.054 0.000 1.051 74 T HN 1.079 nan 8.240 nan 0.000 0.470 75 V N 1.700 121.656 119.914 0.070 0.000 2.851 75 V HA 0.833 4.953 4.120 0.000 0.000 0.307 75 V C -1.316 174.842 176.094 0.107 0.000 1.129 75 V CA -0.273 62.082 62.300 0.090 0.000 0.932 75 V CB 2.291 34.168 31.823 0.090 0.000 1.024 75 V HN 0.911 nan 8.190 nan 0.000 0.426 76 S N 5.059 120.838 115.700 0.131 0.000 2.540 76 S HA 0.818 5.288 4.470 0.000 0.000 0.275 76 S C -2.103 172.643 174.600 0.244 0.000 1.123 76 S CA -0.385 57.908 58.200 0.155 0.000 0.907 76 S CB 1.714 64.975 63.200 0.101 0.000 1.081 76 S HN 1.044 nan 8.310 nan 0.000 0.476 77 Y N 2.235 122.584 120.300 0.082 0.000 2.479 77 Y HA 0.408 4.958 4.550 0.000 0.000 0.338 77 Y C -1.273 174.681 175.900 0.090 0.000 1.055 77 Y CA -0.977 57.170 58.100 0.079 0.000 1.023 77 Y CB 1.560 40.072 38.460 0.086 0.000 1.287 77 Y HN 0.619 nan 8.280 nan 0.000 0.447 78 D N 4.971 125.091 120.400 -0.467 0.000 2.325 78 D HA 0.377 5.018 4.640 0.000 0.000 0.251 78 D C -1.051 174.950 176.300 -0.498 0.000 1.196 78 D CA 0.489 54.269 54.000 -0.368 0.000 0.866 78 D CB 1.776 42.401 40.800 -0.292 0.000 1.101 78 D HN 0.350 nan 8.370 nan 0.000 0.476 79 V N 2.495 122.333 119.914 -0.126 0.000 2.969 79 V HA 0.159 4.279 4.120 0.000 0.000 0.304 79 V C -1.651 174.497 176.094 0.091 0.000 1.192 79 V CA -0.838 61.446 62.300 -0.028 0.000 0.962 79 V CB 2.674 34.566 31.823 0.115 0.000 1.045 79 V HN 0.381 nan 8.190 nan 0.000 0.428 80 D N 5.408 125.828 120.400 0.034 0.000 2.467 80 D HA 0.299 4.940 4.640 0.000 0.000 0.220 80 D C 1.204 177.486 176.300 -0.031 0.000 1.103 80 D CA -0.263 53.758 54.000 0.035 0.000 0.886 80 D CB 1.273 42.051 40.800 -0.036 0.000 1.025 80 D HN 0.624 nan 8.370 nan 0.000 0.514 81 L N 2.359 123.568 121.223 -0.022 0.000 2.450 81 L HA -0.178 4.162 4.340 0.000 0.000 0.225 81 L C 1.247 177.941 176.870 -0.293 0.000 1.145 81 L CA 0.739 55.511 54.840 -0.112 0.000 0.801 81 L CB -0.160 41.809 42.059 -0.149 0.000 0.924 81 L HN 0.254 nan 8.230 nan 0.000 0.447 82 D N -0.014 120.085 120.400 -0.501 0.000 2.178 82 D HA -0.135 4.505 4.640 0.000 0.000 0.202 82 D C 1.796 177.677 176.300 -0.700 0.000 0.974 82 D CA 0.892 54.209 54.000 -1.137 0.000 0.841 82 D CB -0.098 40.145 40.800 -0.927 0.000 0.953 82 D HN 0.280 nan 8.370 nan 0.000 0.478 83 N N -0.267 118.234 118.700 -0.331 0.000 2.412 83 N HA -0.004 4.737 4.740 0.000 0.000 0.184 83 N C 1.210 176.679 175.510 -0.068 0.000 1.101 83 N CA 0.202 53.154 53.050 -0.163 0.000 0.881 83 N CB 0.948 39.376 38.487 -0.098 0.000 0.969 83 N HN 0.147 nan 8.380 nan 0.000 0.459 84 V N 0.245 120.125 119.914 -0.057 0.000 2.743 84 V HA 0.212 4.332 4.120 0.000 0.000 0.237 84 V C 0.930 177.080 176.094 0.093 0.000 1.113 84 V CA 0.462 62.780 62.300 0.030 0.000 1.141 84 V CB 0.399 32.249 31.823 0.046 0.000 0.873 84 V HN 0.015 nan 8.190 nan 0.000 0.486 85 L N 2.235 123.539 121.223 0.134 0.000 2.344 85 L HA 0.447 4.788 4.340 0.000 0.000 0.272 85 L C -2.230 174.932 176.870 0.487 0.000 1.035 85 L CA -1.817 53.180 54.840 0.261 0.000 0.807 85 L CB 1.348 43.568 42.059 0.270 0.000 1.237 85 L HN 0.102 nan 8.230 nan 0.000 0.442 86 P HA 0.016 nan 4.420 nan 0.000 0.274 86 P C 0.071 177.542 177.300 0.284 0.000 1.256 86 P CA -0.285 63.037 63.100 0.371 0.000 0.795 86 P CB 0.990 32.819 31.700 0.214 0.000 1.038 87 E N 0.161 120.257 120.200 -0.174 0.000 2.077 87 E HA -0.143 4.207 4.350 0.000 0.000 0.193 87 E C -0.238 176.062 176.600 -0.500 0.000 0.989 87 E CA 1.096 56.922 56.400 -0.958 0.000 0.800 87 E CB -0.014 29.161 29.700 -0.876 0.000 0.746 87 E HN 0.409 nan 8.360 nan 0.000 0.452 88 W N 0.182 121.393 121.300 -0.147 0.000 2.551 88 W HA 0.413 5.074 4.660 0.000 0.000 0.330 88 W C -0.353 176.156 176.519 -0.017 0.000 1.063 88 W CA -0.755 56.545 57.345 -0.075 0.000 1.222 88 W CB 1.490 30.873 29.460 -0.128 0.000 1.349 88 W HN -0.163 nan 8.180 nan 0.000 0.536 89 V N -0.311 119.746 119.914 0.238 0.000 3.181 89 V HA 0.674 4.794 4.120 0.000 0.000 0.307 89 V C -0.897 175.254 176.094 0.095 0.000 1.310 89 V CA -1.814 60.565 62.300 0.132 0.000 1.067 89 V CB 2.129 33.997 31.823 0.075 0.000 1.081 89 V HN 0.552 nan 8.190 nan 0.000 0.453 90 R N 0.120 120.627 120.500 0.011 0.000 2.740 90 R HA 0.850 5.191 4.340 0.000 0.000 0.282 90 R C -1.182 175.002 176.300 -0.193 0.000 0.969 90 R CA -0.510 55.567 56.100 -0.038 0.000 0.918 90 R CB 2.322 32.598 30.300 -0.040 0.000 1.175 90 R HN 1.037 nan 8.270 nan 0.000 0.464 91 V N -1.312 118.458 119.914 -0.241 0.000 2.815 91 V HA 1.019 5.139 4.120 0.000 0.000 0.314 91 V C 0.058 175.924 176.094 -0.379 0.000 1.064 91 V CA -0.454 61.559 62.300 -0.477 0.000 0.952 91 V CB 1.729 33.230 31.823 -0.536 0.000 1.020 91 V HN 0.939 nan 8.190 nan 0.000 0.439 92 G N 1.757 110.028 108.800 -0.882 0.000 2.554 92 G HA2 0.609 4.569 3.960 0.000 0.000 0.306 92 G HA3 0.609 4.569 3.960 0.000 0.000 0.306 92 G C -2.023 172.351 174.900 -0.875 0.000 1.320 92 G CA -0.978 43.711 45.100 -0.685 0.000 0.800 92 G HN 0.867 nan 8.290 nan 0.000 0.481 93 L N 0.517 121.392 121.223 -0.580 0.000 2.365 93 L HA 0.780 5.120 4.340 0.000 0.000 0.273 93 L C -0.031 176.802 176.870 -0.062 0.000 1.000 93 L CA -0.830 53.746 54.840 -0.439 0.000 0.819 93 L CB 2.203 43.781 42.059 -0.802 0.000 1.284 93 L HN 0.582 nan 8.230 nan 0.000 0.418 94 S N 1.520 117.202 115.700 -0.030 0.000 2.570 94 S HA 0.968 5.439 4.470 0.000 0.000 0.286 94 S C -1.283 173.240 174.600 -0.128 0.000 1.099 94 S CA -0.158 57.991 58.200 -0.085 0.000 0.913 94 S CB 2.051 65.113 63.200 -0.231 0.000 1.085 94 S HN 0.812 nan 8.310 nan 0.000 0.480 95 A N 1.581 124.329 122.820 -0.119 0.000 2.601 95 A HA 0.887 5.207 4.320 0.000 0.000 0.291 95 A C -0.775 176.766 177.584 -0.072 0.000 1.075 95 A CA -0.232 51.755 52.037 -0.084 0.000 0.671 95 A CB 1.093 20.052 19.000 -0.069 0.000 1.277 95 A HN 1.808 nan 8.150 nan 0.000 0.417 96 S N -0.770 114.904 115.700 -0.043 0.000 2.611 96 S HA 0.909 5.379 4.470 0.000 0.000 0.268 96 S C -0.606 173.984 174.600 -0.017 0.000 1.156 96 S CA 0.090 58.267 58.200 -0.039 0.000 0.817 96 S CB 1.357 64.527 63.200 -0.051 0.000 1.122 96 S HN 2.262 nan 8.310 nan 0.000 0.466 97 T N -1.807 112.731 114.554 -0.027 0.000 2.903 97 T HA 0.880 5.231 4.350 0.000 0.000 0.299 97 T C 0.406 175.073 174.700 -0.055 0.000 1.093 97 T CA -0.250 61.836 62.100 -0.024 0.000 1.002 97 T CB 1.292 70.154 68.868 -0.010 0.000 1.127 97 T HN 1.277 nan 8.240 nan 0.000 0.488 98 G N 0.202 108.951 108.800 -0.085 0.000 3.267 98 G HA2 0.459 4.419 3.960 0.000 0.000 0.200 98 G HA3 0.459 4.419 3.960 0.000 0.000 0.200 98 G C 0.520 175.320 174.900 -0.166 0.000 1.603 98 G CA -0.201 44.824 45.100 -0.124 0.000 0.753 98 G HN 0.714 nan 8.290 nan 0.000 0.755 99 L N -0.693 120.370 121.223 -0.268 0.000 2.109 99 L HA 0.361 4.701 4.340 0.000 0.000 0.207 99 L C 0.448 177.020 176.870 -0.497 0.000 1.086 99 L CA 0.708 55.303 54.840 -0.408 0.000 0.760 99 L CB -0.585 41.136 42.059 -0.563 0.000 0.910 99 L HN 0.297 nan 8.230 nan 0.000 0.437 100 Y N 0.839 121.054 120.300 -0.142 0.000 2.432 100 Y HA 0.522 5.072 4.550 0.000 0.000 0.322 100 Y C 0.366 176.235 175.900 -0.052 0.000 1.246 100 Y CA -0.947 57.108 58.100 -0.075 0.000 1.268 100 Y CB 0.783 39.199 38.460 -0.073 0.000 1.276 100 Y HN 0.007 nan 8.280 nan 0.000 0.499 101 K N 0.408 120.915 120.400 0.179 0.000 2.469 101 K HA 0.718 5.038 4.320 0.000 0.000 0.268 101 K C -1.649 175.018 176.600 0.111 0.000 1.027 101 K CA -1.046 55.303 56.287 0.102 0.000 0.893 101 K CB 3.201 35.736 32.500 0.057 0.000 1.460 101 K HN 0.801 nan 8.250 nan 0.000 0.449 102 E N -0.569 119.683 120.200 0.086 0.000 2.396 102 E HA 0.203 4.553 4.350 0.000 0.000 0.280 102 E C -1.259 175.388 176.600 0.078 0.000 1.065 102 E CA -0.983 55.472 56.400 0.092 0.000 0.831 102 E CB 1.274 31.042 29.700 0.114 0.000 1.272 102 E HN 0.653 nan 8.360 nan 0.000 0.443 103 T N -0.445 114.160 114.554 0.085 0.000 2.909 103 T HA 0.428 4.778 4.350 0.000 0.000 0.289 103 T C -0.254 174.506 174.700 0.099 0.000 1.005 103 T CA -0.720 61.425 62.100 0.076 0.000 1.084 103 T CB 0.280 69.194 68.868 0.076 0.000 0.975 103 T HN 0.496 nan 8.240 nan 0.000 0.509 104 N N 1.321 120.066 118.700 0.075 0.000 2.904 104 N HA 0.296 5.037 4.740 0.000 0.000 0.257 104 N C -1.096 174.458 175.510 0.074 0.000 1.363 104 N CA -0.544 52.558 53.050 0.086 0.000 0.856 104 N CB 1.135 39.643 38.487 0.034 0.000 1.166 104 N HN 0.596 nan 8.380 nan 0.000 0.499 105 T N 1.842 116.473 114.554 0.129 0.000 2.771 105 T HA 0.330 4.681 4.350 0.000 0.000 0.291 105 T C 0.202 175.004 174.700 0.171 0.000 0.954 105 T CA -0.269 61.898 62.100 0.111 0.000 1.045 105 T CB 0.814 69.752 68.868 0.117 0.000 0.917 105 T HN 0.135 nan 8.240 nan 0.000 0.484 106 I N 4.694 125.320 120.570 0.093 0.000 2.321 106 I HA 0.225 4.395 4.170 0.000 0.000 0.291 106 I C 0.450 176.732 176.117 0.274 0.000 0.998 106 I CA -0.627 60.779 61.300 0.177 0.000 1.227 106 I CB 1.350 39.349 38.000 -0.002 0.000 1.368 106 I HN 0.530 nan 8.210 nan 0.000 0.466 107 L N 4.524 125.963 121.223 0.359 0.000 2.463 107 L HA 0.136 4.476 4.340 0.000 0.000 0.219 107 L C 0.786 177.940 176.870 0.474 0.000 1.088 107 L CA 0.670 55.729 54.840 0.365 0.000 0.849 107 L CB -0.220 41.973 42.059 0.224 0.000 1.012 107 L HN 0.803 nan 8.230 nan 0.000 0.468 108 S N -2.932 113.092 115.700 0.541 0.000 2.567 108 S HA 0.530 5.000 4.470 0.000 0.000 0.270 108 S C -2.056 172.972 174.600 0.714 0.000 1.152 108 S CA -0.815 57.691 58.200 0.511 0.000 0.835 108 S CB 1.531 64.912 63.200 0.301 0.000 1.115 108 S HN 0.080 nan 8.310 nan 0.000 0.459 109 W N 2.290 123.878 121.300 0.480 0.000 3.439 109 W HA 0.700 5.360 4.660 0.000 0.000 0.323 109 W C -1.453 175.310 176.519 0.405 0.000 1.174 109 W CA -0.139 57.529 57.345 0.539 0.000 1.224 109 W CB 1.563 31.454 29.460 0.717 0.000 1.348 109 W HN 1.354 nan 8.180 nan 0.000 0.498 110 S N 4.576 120.467 115.700 0.320 0.000 2.569 110 S HA 0.877 5.347 4.470 0.000 0.000 0.280 110 S C -1.690 172.731 174.600 -0.298 0.000 1.111 110 S CA -0.647 57.454 58.200 -0.164 0.000 0.887 110 S CB 2.634 65.808 63.200 -0.043 0.000 1.095 110 S HN 0.660 nan 8.310 nan 0.000 0.476 111 F N 0.684 120.003 119.950 -1.051 0.000 2.608 111 F HA 0.716 5.243 4.527 0.000 0.000 0.309 111 F C -1.155 174.275 175.800 -0.616 0.000 1.103 111 F CA 0.038 57.507 58.000 -0.885 0.000 0.954 111 F CB 2.228 40.355 39.000 -1.456 0.000 1.267 111 F HN 0.777 nan 8.300 nan 0.000 0.444 112 T N 3.137 117.089 114.554 -1.003 0.000 2.912 112 T HA 0.583 4.933 4.350 0.000 0.000 0.299 112 T C -1.514 172.694 174.700 -0.820 0.000 1.052 112 T CA -0.824 60.911 62.100 -0.608 0.000 0.996 112 T CB 1.645 70.355 68.868 -0.264 0.000 1.070 112 T HN 0.592 nan 8.240 nan 0.000 0.465 113 S N 2.271 117.714 115.700 -0.428 0.000 2.619 113 S HA 0.659 5.129 4.470 0.000 0.000 0.280 113 S C -1.551 173.019 174.600 -0.050 0.000 1.150 113 S CA -0.793 57.301 58.200 -0.177 0.000 0.978 113 S CB 0.644 63.859 63.200 0.024 0.000 1.041 113 S HN 0.597 nan 8.310 nan 0.000 0.485 114 K N 3.410 123.797 120.400 -0.021 0.000 2.422 114 K HA 0.593 4.913 4.320 0.000 0.000 0.251 114 K C -1.448 175.138 176.600 -0.022 0.000 0.933 114 K CA -0.720 55.550 56.287 -0.030 0.000 0.798 114 K CB 2.048 34.511 32.500 -0.062 0.000 1.238 114 K HN 0.533 nan 8.250 nan 0.000 0.428 115 L N 3.212 124.410 121.223 -0.042 0.000 2.343 115 L HA 0.429 4.769 4.340 0.000 0.000 0.278 115 L C -0.786 176.050 176.870 -0.055 0.000 0.996 115 L CA -0.721 54.080 54.840 -0.065 0.000 0.831 115 L CB 1.526 43.503 42.059 -0.137 0.000 1.232 115 L HN 0.403 nan 8.230 nan 0.000 0.413 116 K N 2.238 122.606 120.400 -0.053 0.000 2.265 116 K HA 0.492 4.813 4.320 0.000 0.000 0.267 116 K C -0.425 176.151 176.600 -0.039 0.000 0.994 116 K CA -0.305 55.949 56.287 -0.054 0.000 0.860 116 K CB 2.487 34.943 32.500 -0.072 0.000 1.099 116 K HN 0.434 nan 8.250 nan 0.000 0.448 117 S N 1.365 117.050 115.700 -0.026 0.000 2.745 117 S HA 0.206 4.676 4.470 0.000 0.000 0.292 117 S C 0.274 174.871 174.600 -0.005 0.000 1.127 117 S CA -0.742 57.451 58.200 -0.011 0.000 1.007 117 S CB 0.543 63.744 63.200 0.001 0.000 1.165 117 S HN 0.588 nan 8.310 nan 0.000 0.544 118 N N 1.196 119.899 118.700 0.005 0.000 2.482 118 N HA 0.194 4.934 4.740 0.000 0.000 0.220 118 N C -1.114 174.404 175.510 0.013 0.000 1.255 118 N CA 0.112 53.167 53.050 0.007 0.000 0.850 118 N CB 0.108 38.602 38.487 0.012 0.000 1.127 118 N HN 0.162 nan 8.380 nan 0.000 0.475 119 S N -0.033 115.677 115.700 0.016 0.000 2.640 119 S HA 0.144 4.614 4.470 0.000 0.000 0.320 119 S C -0.130 174.492 174.600 0.036 0.000 1.097 119 S CA -1.044 57.172 58.200 0.027 0.000 1.092 119 S CB 0.741 63.960 63.200 0.032 0.000 0.988 119 S HN 0.420 nan 8.310 nan 0.000 0.470 120 T N 2.293 116.871 114.554 0.040 0.000 2.542 120 T HA -0.132 4.218 4.350 0.000 0.000 0.246 120 T C 0.577 175.353 174.700 0.127 0.000 1.052 120 T CA 0.510 62.647 62.100 0.062 0.000 1.251 120 T CB -0.562 68.338 68.868 0.053 0.000 1.031 120 T HN 0.847 nan 8.240 nan 0.000 0.498 121 H N 0.932 119.998 119.070 -0.006 0.000 2.899 121 H HA -0.150 4.406 4.556 0.000 0.000 0.282 121 H C -0.468 174.857 175.328 -0.004 0.000 1.198 121 H CA 1.333 57.376 56.048 -0.008 0.000 1.140 121 H CB -1.320 28.437 29.762 -0.008 0.000 1.317 121 H HN 0.936 nan 8.280 nan 0.000 0.375 122 E N 1.410 121.670 120.200 0.099 0.000 2.079 122 E HA 0.225 4.575 4.350 0.000 0.000 0.252 122 E C -0.181 176.438 176.600 0.032 0.000 0.992 122 E CA -0.265 56.185 56.400 0.083 0.000 0.829 122 E CB 0.825 30.561 29.700 0.061 0.000 1.158 122 E HN 0.188 nan 8.360 nan 0.000 0.435 123 T N 2.403 116.974 114.554 0.029 0.000 2.824 123 T HA 0.314 4.664 4.350 0.000 0.000 0.280 123 T C -0.151 174.560 174.700 0.018 0.000 0.995 123 T CA -0.771 61.325 62.100 -0.008 0.000 1.009 123 T CB 0.802 69.636 68.868 -0.056 0.000 0.955 123 T HN 0.184 nan 8.240 nan 0.000 0.452 124 N N 1.471 120.178 118.700 0.011 0.000 2.430 124 N HA 0.759 5.500 4.740 0.000 0.000 0.292 124 N C -0.916 174.608 175.510 0.025 0.000 1.051 124 N CA -0.438 52.634 53.050 0.036 0.000 0.917 124 N CB 1.609 40.125 38.487 0.049 0.000 1.164 124 N HN 0.837 nan 8.380 nan 0.000 0.484 125 A N 1.075 123.923 122.820 0.046 0.000 2.572 125 A HA 0.736 5.056 4.320 0.000 0.000 0.295 125 A C -1.918 175.709 177.584 0.073 0.000 1.072 125 A CA -0.498 51.560 52.037 0.034 0.000 0.691 125 A CB 1.142 20.142 19.000 -0.000 0.000 1.291 125 A HN 0.525 nan 8.150 nan 0.000 0.404 126 L N 1.258 122.523 121.223 0.069 0.000 2.431 126 L HA 0.873 5.214 4.340 0.000 0.000 0.266 126 L C -1.165 175.733 176.870 0.046 0.000 0.978 126 L CA -0.098 54.807 54.840 0.109 0.000 0.822 126 L CB 2.076 44.253 42.059 0.196 0.000 1.310 126 L HN 0.980 nan 8.230 nan 0.000 0.409 127 H N 4.078 123.091 119.070 -0.095 0.000 2.947 127 H HA 0.692 5.249 4.556 0.000 0.000 0.354 127 H C -1.894 173.305 175.328 -0.215 0.000 1.085 127 H CA -0.639 55.266 56.048 -0.238 0.000 1.253 127 H CB 1.285 30.935 29.762 -0.188 0.000 1.757 127 H HN 0.518 nan 8.280 nan 0.000 0.523 128 F N 3.184 122.529 119.950 -1.008 0.000 2.588 128 F HA 0.629 5.156 4.527 0.000 0.000 0.310 128 F C -1.656 173.442 175.800 -1.171 0.000 1.082 128 F CA -1.423 55.936 58.000 -1.068 0.000 0.929 128 F CB 1.738 40.041 39.000 -1.162 0.000 1.254 128 F HN 0.576 nan 8.300 nan 0.000 0.455 129 M N 4.067 123.250 119.600 -0.694 0.000 2.224 129 M HA 0.597 5.077 4.480 0.000 0.000 0.281 129 M C -2.514 173.523 176.300 -0.439 0.000 1.025 129 M CA -0.347 54.675 55.300 -0.462 0.000 0.954 129 M CB 1.509 33.965 32.600 -0.240 0.000 1.639 129 M HN 0.657 nan 8.290 nan 0.000 0.461 130 F N 3.995 123.935 119.950 -0.015 0.000 2.402 130 F HA 0.456 4.983 4.527 0.000 0.000 0.355 130 F C 0.794 176.476 175.800 -0.198 0.000 1.123 130 F CA -0.621 57.258 58.000 -0.201 0.000 1.021 130 F CB 1.067 39.815 39.000 -0.421 0.000 1.160 130 F HN 0.607 nan 8.300 nan 0.000 0.451 131 N N 1.578 120.271 118.700 -0.011 0.000 2.197 131 N HA 0.010 4.750 4.740 0.000 0.000 0.201 131 N C -0.378 175.114 175.510 -0.030 0.000 1.148 131 N CA 0.283 53.341 53.050 0.014 0.000 0.883 131 N CB 0.950 39.462 38.487 0.041 0.000 1.012 131 N HN 0.647 nan 8.380 nan 0.000 0.507 132 Q N -0.037 119.679 119.800 -0.140 0.000 2.284 132 Q HA 0.315 4.655 4.340 0.000 0.000 0.269 132 Q C -1.740 174.119 176.000 -0.235 0.000 1.026 132 Q CA -0.428 55.325 55.803 -0.084 0.000 0.831 132 Q CB 1.292 30.036 28.738 0.010 0.000 1.322 132 Q HN -0.158 nan 8.270 nan 0.000 0.419 133 F N 1.090 121.088 119.950 0.080 0.000 2.432 133 F HA 0.571 5.098 4.527 0.000 0.000 0.329 133 F C 0.580 176.389 175.800 0.014 0.000 1.076 133 F CA -0.257 57.750 58.000 0.011 0.000 1.018 133 F CB 2.075 41.065 39.000 -0.017 0.000 1.201 133 F HN 0.560 nan 8.300 nan 0.000 0.489 134 S N 0.907 116.703 115.700 0.161 0.000 2.648 134 S HA 0.379 4.849 4.470 0.000 0.000 0.305 134 S C 0.774 175.419 174.600 0.075 0.000 1.094 134 S CA -0.960 57.297 58.200 0.096 0.000 0.983 134 S CB 1.925 65.161 63.200 0.060 0.000 1.101 134 S HN 0.749 nan 8.310 nan 0.000 0.514 135 K N 0.151 120.581 120.400 0.051 0.000 2.089 135 K HA -0.192 4.128 4.320 0.000 0.000 0.210 135 K C -0.246 176.365 176.600 0.019 0.000 1.048 135 K CA 2.079 58.385 56.287 0.031 0.000 0.926 135 K CB -0.259 32.255 32.500 0.023 0.000 0.714 135 K HN 0.743 nan 8.250 nan 0.000 0.448 136 D N 0.461 120.871 120.400 0.016 0.000 2.438 136 D HA 0.067 4.707 4.640 0.000 0.000 0.257 136 D C -1.482 174.819 176.300 0.001 0.000 1.148 136 D CA -0.379 53.622 54.000 0.002 0.000 0.902 136 D CB 1.082 41.879 40.800 -0.004 0.000 1.062 136 D HN -0.027 nan 8.370 nan 0.000 0.518 137 Q N 2.765 122.566 119.800 0.002 0.000 2.681 137 Q HA 0.182 4.522 4.340 0.000 0.000 0.222 137 Q C 0.535 176.516 176.000 -0.032 0.000 1.258 137 Q CA -0.045 55.755 55.803 -0.006 0.000 1.014 137 Q CB 0.434 29.174 28.738 0.003 0.000 1.384 137 Q HN 0.316 nan 8.270 nan 0.000 0.570 138 K N 0.908 121.276 120.400 -0.054 0.000 2.519 138 K HA -0.108 4.212 4.320 0.000 0.000 0.196 138 K C 0.020 176.496 176.600 -0.207 0.000 1.041 138 K CA 1.146 57.361 56.287 -0.120 0.000 0.954 138 K CB 0.354 32.766 32.500 -0.147 0.000 0.774 138 K HN 0.560 nan 8.250 nan 0.000 0.480 139 D N 0.051 120.377 120.400 -0.124 0.000 2.388 139 D HA 0.058 4.698 4.640 0.000 0.000 0.221 139 D C 0.019 176.273 176.300 -0.076 0.000 1.133 139 D CA -0.030 53.872 54.000 -0.164 0.000 0.831 139 D CB 0.002 40.776 40.800 -0.042 0.000 0.962 139 D HN 0.017 nan 8.370 nan 0.000 0.502 140 L N 0.377 121.601 121.223 0.002 0.000 2.386 140 L HA 0.485 4.825 4.340 0.000 0.000 0.271 140 L C -0.452 176.461 176.870 0.072 0.000 0.993 140 L CA -1.051 53.812 54.840 0.039 0.000 0.819 140 L CB 2.725 44.786 42.059 0.003 0.000 1.294 140 L HN -0.180 nan 8.230 nan 0.000 0.414 141 I N 4.167 124.768 120.570 0.052 0.000 2.307 141 I HA 0.297 4.467 4.170 0.000 0.000 0.289 141 I C -0.387 175.734 176.117 0.006 0.000 1.021 141 I CA -0.332 60.981 61.300 0.022 0.000 1.224 141 I CB 1.071 39.041 38.000 -0.049 0.000 1.376 141 I HN 0.318 nan 8.210 nan 0.000 0.470 142 L N 7.341 128.561 121.223 -0.004 0.000 2.292 142 L HA 0.431 4.771 4.340 0.000 0.000 0.284 142 L C -0.157 176.697 176.870 -0.028 0.000 1.065 142 L CA -0.390 54.435 54.840 -0.025 0.000 0.806 142 L CB 0.927 42.965 42.059 -0.035 0.000 1.175 142 L HN 0.585 nan 8.230 nan 0.000 0.431 143 Q N 1.592 121.371 119.800 -0.034 0.000 2.413 143 Q HA 0.638 4.978 4.340 0.000 0.000 0.276 143 Q C 0.408 176.378 176.000 -0.051 0.000 1.099 143 Q CA -0.330 55.449 55.803 -0.040 0.000 0.814 143 Q CB 2.528 31.242 28.738 -0.039 0.000 1.379 143 Q HN 0.800 nan 8.270 nan 0.000 0.436 144 G N 1.798 110.567 108.800 -0.052 0.000 2.574 144 G HA2 -0.309 3.651 3.960 0.000 0.000 0.286 144 G HA3 -0.309 3.651 3.960 0.000 0.000 0.286 144 G C -0.103 174.767 174.900 -0.050 0.000 1.212 144 G CA 0.345 45.412 45.100 -0.055 0.000 0.979 144 G HN 0.758 nan 8.290 nan 0.000 0.557 145 D N 1.849 122.218 120.400 -0.052 0.000 2.340 145 D HA 0.402 5.042 4.640 0.000 0.000 0.220 145 D C 1.517 177.786 176.300 -0.053 0.000 1.039 145 D CA 0.917 54.889 54.000 -0.047 0.000 0.866 145 D CB -0.310 40.465 40.800 -0.043 0.000 0.913 145 D HN 0.895 nan 8.370 nan 0.000 0.523 146 A N 1.166 123.948 122.820 -0.063 0.000 2.540 146 A HA 0.375 4.695 4.320 0.000 0.000 0.239 146 A C 0.850 178.390 177.584 -0.074 0.000 1.061 146 A CA 0.282 52.271 52.037 -0.080 0.000 0.758 146 A CB 0.027 18.971 19.000 -0.093 0.000 0.991 146 A HN 0.199 nan 8.150 nan 0.000 0.502 147 T N -0.762 113.741 114.554 -0.086 0.000 2.868 147 T HA 0.799 5.150 4.350 0.000 0.000 0.306 147 T C -0.283 174.360 174.700 -0.095 0.000 1.224 147 T CA -0.030 62.028 62.100 -0.071 0.000 1.012 147 T CB 1.565 70.406 68.868 -0.045 0.000 1.221 147 T HN 1.369 nan 8.240 nan 0.000 0.499 148 T N -2.550 111.966 114.554 -0.064 0.000 2.858 148 T HA 0.793 5.143 4.350 0.000 0.000 0.285 148 T C 1.161 175.868 174.700 0.011 0.000 1.052 148 T CA -0.083 61.989 62.100 -0.047 0.000 1.009 148 T CB 1.092 69.951 68.868 -0.015 0.000 1.241 148 T HN 2.172 nan 8.240 nan 0.000 0.542 149 G N 0.289 109.125 108.800 0.060 0.000 2.336 149 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 149 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 149 G C 0.399 175.332 174.900 0.056 0.000 1.053 149 G CA 0.133 45.270 45.100 0.062 0.000 0.625 149 G HN 1.150 nan 8.290 nan 0.000 0.511 150 T N 2.727 117.306 114.554 0.041 0.000 2.933 150 T HA 0.422 4.772 4.350 0.000 0.000 0.263 150 T C 0.585 175.320 174.700 0.058 0.000 0.925 150 T CA 0.925 63.048 62.100 0.039 0.000 1.156 150 T CB 0.007 68.889 68.868 0.024 0.000 0.916 150 T HN 0.498 nan 8.240 nan 0.000 0.601 151 D N 2.225 122.662 120.400 0.061 0.000 3.090 151 D HA -0.192 4.448 4.640 0.000 0.000 0.215 151 D C 1.221 177.581 176.300 0.099 0.000 1.140 151 D CA 1.339 55.381 54.000 0.071 0.000 0.937 151 D CB -1.395 39.445 40.800 0.067 0.000 1.108 151 D HN 1.020 nan 8.370 nan 0.000 0.420 152 G N -0.499 108.370 108.800 0.116 0.000 2.148 152 G HA2 -0.328 3.633 3.960 0.000 0.000 0.254 152 G HA3 -0.328 3.633 3.960 0.000 0.000 0.254 152 G C 0.227 175.296 174.900 0.281 0.000 0.981 152 G CA 0.541 45.742 45.100 0.168 0.000 0.670 152 G HN 0.443 nan 8.290 nan 0.000 0.528 153 N N -0.604 118.226 118.700 0.217 0.000 2.485 153 N HA 0.662 5.402 4.740 0.000 0.000 0.280 153 N C -0.509 174.994 175.510 -0.011 0.000 1.205 153 N CA -0.619 52.562 53.050 0.218 0.000 0.959 153 N CB 1.628 40.192 38.487 0.128 0.000 1.206 153 N HN 0.303 nan 8.380 nan 0.000 0.545 154 L N 1.027 122.069 121.223 -0.303 0.000 2.280 154 L HA 0.353 4.693 4.340 0.000 0.000 0.287 154 L C -0.553 176.166 176.870 -0.252 0.000 1.023 154 L CA -0.259 54.254 54.840 -0.545 0.000 0.819 154 L CB 0.598 41.944 42.059 -1.189 0.000 1.212 154 L HN 0.295 nan 8.230 nan 0.000 0.420 155 E N 6.140 126.242 120.200 -0.164 0.000 2.055 155 E HA 0.186 4.536 4.350 0.000 0.000 0.274 155 E C 0.778 177.315 176.600 -0.105 0.000 0.949 155 E CA -0.176 56.170 56.400 -0.090 0.000 0.775 155 E CB 1.586 31.257 29.700 -0.048 0.000 1.097 155 E HN 0.779 nan 8.360 nan 0.000 0.404 156 L N 1.479 122.641 121.223 -0.102 0.000 2.217 156 L HA -0.080 4.260 4.340 0.000 0.000 0.211 156 L C 1.247 178.073 176.870 -0.073 0.000 1.107 156 L CA 1.091 55.867 54.840 -0.106 0.000 0.783 156 L CB -0.160 41.829 42.059 -0.115 0.000 0.919 156 L HN 0.413 nan 8.230 nan 0.000 0.442 157 T N -3.630 110.894 114.554 -0.049 0.000 2.916 157 T HA 0.371 4.721 4.350 0.000 0.000 0.292 157 T C -0.181 174.504 174.700 -0.026 0.000 1.064 157 T CA -0.921 61.157 62.100 -0.036 0.000 1.011 157 T CB 2.144 70.997 68.868 -0.025 0.000 1.152 157 T HN -0.068 nan 8.240 nan 0.000 0.510 158 R N 0.492 120.978 120.500 -0.024 0.000 2.522 158 R HA 0.457 4.797 4.340 0.000 0.000 0.284 158 R C -1.103 175.193 176.300 -0.006 0.000 1.032 158 R CA -0.002 56.087 56.100 -0.017 0.000 1.049 158 R CB -0.009 30.280 30.300 -0.019 0.000 0.956 158 R HN 0.534 nan 8.270 nan 0.000 0.422 159 V N 3.704 123.616 119.914 -0.003 0.000 2.709 159 V HA 0.205 4.325 4.120 0.000 0.000 0.308 159 V C -0.101 175.996 176.094 0.004 0.000 1.062 159 V CA -0.779 61.525 62.300 0.006 0.000 0.901 159 V CB 2.041 33.871 31.823 0.011 0.000 1.003 159 V HN 1.009 nan 8.190 nan 0.000 0.425 160 S N 2.514 118.218 115.700 0.007 0.000 2.645 160 S HA 0.208 4.678 4.470 0.000 0.000 0.266 160 S C 1.611 176.216 174.600 0.008 0.000 1.258 160 S CA 0.173 58.376 58.200 0.005 0.000 0.990 160 S CB 1.330 64.533 63.200 0.006 0.000 0.967 160 S HN 1.237 nan 8.310 nan 0.000 0.556 161 S N 1.804 117.508 115.700 0.007 0.000 2.381 161 S HA -0.321 4.149 4.470 0.000 0.000 0.230 161 S C 1.252 175.859 174.600 0.012 0.000 1.052 161 S CA 1.805 60.010 58.200 0.009 0.000 1.068 161 S CB -1.509 61.695 63.200 0.007 0.000 0.918 161 S HN 1.002 nan 8.310 nan 0.000 0.448 162 N N 1.506 120.213 118.700 0.012 0.000 2.501 162 N HA 0.318 5.059 4.740 0.000 0.000 0.195 162 N C 1.129 176.649 175.510 0.017 0.000 1.213 162 N CA 0.592 53.651 53.050 0.014 0.000 0.864 162 N CB -0.602 37.893 38.487 0.013 0.000 0.999 162 N HN 0.732 nan 8.380 nan 0.000 0.454 163 G N -0.752 108.059 108.800 0.018 0.000 2.162 163 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 163 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 163 G C -0.014 174.901 174.900 0.025 0.000 0.976 163 G CA 0.471 45.585 45.100 0.023 0.000 0.655 163 G HN 0.831 nan 8.290 nan 0.000 0.533 164 S N 1.015 116.729 115.700 0.022 0.000 2.525 164 S HA 0.743 5.213 4.470 0.000 0.000 0.278 164 S C -1.645 172.970 174.600 0.024 0.000 1.234 164 S CA -1.160 57.056 58.200 0.026 0.000 1.058 164 S CB 2.797 66.011 63.200 0.023 0.000 0.983 164 S HN 0.347 nan 8.310 nan 0.000 0.495 165 P HA 0.157 nan 4.420 nan 0.000 0.272 165 P C -0.969 176.342 177.300 0.020 0.000 1.240 165 P CA -0.281 62.836 63.100 0.029 0.000 0.791 165 P CB 0.508 32.234 31.700 0.044 0.000 0.978 166 Q N -0.166 119.640 119.800 0.010 0.000 2.433 166 Q HA 0.568 4.909 4.340 0.000 0.000 0.279 166 Q C 0.268 176.260 176.000 -0.012 0.000 1.105 166 Q CA -0.938 54.863 55.803 -0.003 0.000 0.815 166 Q CB 2.337 31.069 28.738 -0.009 0.000 1.403 166 Q HN 0.532 nan 8.270 nan 0.000 0.435 167 G N -0.299 108.484 108.800 -0.027 0.000 2.547 167 G HA2 0.315 4.275 3.960 0.000 0.000 0.291 167 G HA3 0.315 4.275 3.960 0.000 0.000 0.291 167 G C -0.200 174.669 174.900 -0.051 0.000 1.211 167 G CA -0.393 44.679 45.100 -0.047 0.000 0.950 167 G HN 0.605 nan 8.290 nan 0.000 0.504 168 S N -1.598 114.064 115.700 -0.062 0.000 3.559 168 S HA -0.171 4.299 4.470 0.000 0.000 0.369 168 S C 0.395 174.966 174.600 -0.048 0.000 0.987 168 S CA 1.018 59.183 58.200 -0.058 0.000 1.187 168 S CB -1.389 61.776 63.200 -0.058 0.000 0.914 168 S HN 1.071 nan 8.310 nan 0.000 0.480 169 S N -0.125 115.548 115.700 -0.045 0.000 2.503 169 S HA 0.814 5.284 4.470 0.000 0.000 0.301 169 S C -0.617 173.954 174.600 -0.049 0.000 1.087 169 S CA -0.320 57.855 58.200 -0.042 0.000 1.042 169 S CB 2.028 65.208 63.200 -0.033 0.000 1.043 169 S HN 0.760 nan 8.310 nan 0.000 0.489 170 V N 3.534 123.415 119.914 -0.056 0.000 2.851 170 V HA 0.914 5.034 4.120 0.000 0.000 0.307 170 V C -0.222 175.828 176.094 -0.074 0.000 1.129 170 V CA 0.344 62.602 62.300 -0.071 0.000 0.932 170 V CB 1.548 33.323 31.823 -0.080 0.000 1.024 170 V HN 1.140 nan 8.190 nan 0.000 0.426 171 G N 5.457 114.206 108.800 -0.085 0.000 2.718 171 G HA2 0.797 4.757 3.960 0.000 0.000 0.295 171 G HA3 0.797 4.757 3.960 0.000 0.000 0.295 171 G C -1.690 173.154 174.900 -0.093 0.000 1.421 171 G CA -0.869 44.180 45.100 -0.084 0.000 0.902 171 G HN 0.791 nan 8.290 nan 0.000 0.501 172 R N -0.649 119.807 120.500 -0.075 0.000 2.774 172 R HA 0.794 5.134 4.340 0.000 0.000 0.272 172 R C -1.052 175.227 176.300 -0.034 0.000 1.000 172 R CA -0.878 55.199 56.100 -0.037 0.000 0.906 172 R CB 2.681 32.988 30.300 0.012 0.000 1.227 172 R HN 0.839 nan 8.270 nan 0.000 0.468 173 A N 2.356 125.155 122.820 -0.036 0.000 2.385 173 A HA 0.633 4.953 4.320 0.000 0.000 0.290 173 A C -1.469 176.144 177.584 0.048 0.000 1.094 173 A CA -0.579 51.442 52.037 -0.025 0.000 0.729 173 A CB 0.717 19.658 19.000 -0.099 0.000 1.194 173 A HN 0.377 nan 8.150 nan 0.000 0.442 174 L N 2.083 123.361 121.223 0.092 0.000 2.346 174 L HA 0.568 4.908 4.340 0.000 0.000 0.274 174 L C -0.143 176.835 176.870 0.180 0.000 1.007 174 L CA -0.430 54.480 54.840 0.116 0.000 0.818 174 L CB 1.266 43.334 42.059 0.015 0.000 1.284 174 L HN 0.679 nan 8.230 nan 0.000 0.424 175 F N 1.191 121.183 119.950 0.069 0.000 2.529 175 F HA 0.021 4.548 4.527 0.000 0.000 0.365 175 F C 1.173 176.957 175.800 -0.025 0.000 1.102 175 F CA 0.069 58.010 58.000 -0.099 0.000 1.271 175 F CB 0.398 39.178 39.000 -0.366 0.000 1.120 175 F HN 0.505 nan 8.300 nan 0.000 0.579 176 Y N 4.385 124.158 120.300 -0.878 0.000 2.151 176 Y HA -0.076 4.475 4.550 0.000 0.000 0.284 176 Y C 1.208 176.827 175.900 -0.469 0.000 1.166 176 Y CA 1.562 59.295 58.100 -0.612 0.000 1.163 176 Y CB -0.424 37.683 38.460 -0.588 0.000 0.974 176 Y HN 0.590 nan 8.280 nan 0.000 0.511 177 A N 0.571 123.098 122.820 -0.488 0.000 2.309 177 A HA 0.439 4.759 4.320 0.000 0.000 0.298 177 A C -2.470 175.204 177.584 0.151 0.000 1.165 177 A CA -1.572 50.443 52.037 -0.037 0.000 0.821 177 A CB -0.072 19.035 19.000 0.179 0.000 1.102 177 A HN 0.127 nan 8.150 nan 0.000 0.500 178 P HA 0.277 nan 4.420 nan 0.000 0.269 178 P C -0.814 176.752 177.300 0.443 0.000 1.209 178 P CA -0.057 63.179 63.100 0.227 0.000 0.776 178 P CB 0.780 32.550 31.700 0.116 0.000 0.876 179 V N 2.660 122.819 119.914 0.408 0.000 2.459 179 V HA 0.180 4.300 4.120 0.000 0.000 0.295 179 V C 0.105 176.291 176.094 0.152 0.000 1.029 179 V CA -0.452 62.050 62.300 0.337 0.000 0.874 179 V CB 1.118 33.089 31.823 0.248 0.000 0.985 179 V HN 0.578 nan 8.190 nan 0.000 0.438 180 H N 3.933 122.812 119.070 -0.319 0.000 3.008 180 H HA 0.231 4.788 4.556 0.000 0.000 0.268 180 H C 0.824 175.920 175.328 -0.386 0.000 1.323 180 H CA -0.524 54.946 56.048 -0.963 0.000 1.401 180 H CB 0.872 29.892 29.762 -1.237 0.000 1.556 180 H HN 0.658 nan 8.280 nan 0.000 0.502 181 I N 5.967 126.467 120.570 -0.117 0.000 2.617 181 I HA -0.049 4.121 4.170 0.000 0.000 0.256 181 I C 0.068 176.288 176.117 0.173 0.000 1.167 181 I CA 0.557 61.913 61.300 0.093 0.000 1.469 181 I CB 0.082 38.194 38.000 0.187 0.000 1.098 181 I HN 0.557 nan 8.210 nan 0.000 0.436 182 W N -0.219 121.020 121.300 -0.102 0.000 3.025 182 W HA 0.623 5.283 4.660 0.000 0.000 0.343 182 W C -1.223 175.152 176.519 -0.240 0.000 1.246 182 W CA -0.835 56.445 57.345 -0.108 0.000 1.178 182 W CB 0.705 30.174 29.460 0.015 0.000 1.463 182 W HN -0.098 nan 8.180 nan 0.000 0.578 183 E N 0.551 120.828 120.200 0.129 0.000 2.397 183 E HA 0.198 4.548 4.350 0.000 0.000 0.293 183 E C 0.565 177.308 176.600 0.239 0.000 0.930 183 E CA 0.102 56.470 56.400 -0.053 0.000 0.793 183 E CB 2.056 31.550 29.700 -0.343 0.000 1.259 183 E HN 0.452 nan 8.360 nan 0.000 0.406 184 S N 1.875 117.762 115.700 0.312 0.000 2.402 184 S HA -0.242 4.228 4.470 0.000 0.000 0.233 184 S C 1.615 176.297 174.600 0.135 0.000 1.030 184 S CA 1.747 60.106 58.200 0.265 0.000 1.003 184 S CB -0.411 62.937 63.200 0.247 0.000 0.813 184 S HN 0.517 nan 8.310 nan 0.000 0.477 185 S N 1.163 116.916 115.700 0.089 0.000 2.593 185 S HA 0.589 5.060 4.470 0.000 0.000 0.217 185 S C 0.594 175.213 174.600 0.032 0.000 0.966 185 S CA -0.149 58.083 58.200 0.053 0.000 0.914 185 S CB -0.395 62.831 63.200 0.044 0.000 0.776 185 S HN 0.749 nan 8.310 nan 0.000 0.523 186 A N 1.057 123.897 122.820 0.033 0.000 2.409 186 A HA 0.583 4.903 4.320 0.000 0.000 0.262 186 A C 1.172 178.762 177.584 0.011 0.000 1.113 186 A CA -0.543 51.499 52.037 0.009 0.000 0.790 186 A CB 0.460 19.462 19.000 0.002 0.000 1.046 186 A HN 0.246 nan 8.150 nan 0.000 0.496 187 V N 2.579 122.488 119.914 -0.008 0.000 2.488 187 V HA 0.009 4.129 4.120 0.000 0.000 0.246 187 V C 0.828 176.905 176.094 -0.027 0.000 1.046 187 V CA 1.859 64.149 62.300 -0.016 0.000 1.053 187 V CB -0.024 31.784 31.823 -0.025 0.000 0.679 187 V HN 0.762 nan 8.190 nan 0.000 0.458 188 V N -0.746 119.149 119.914 -0.033 0.000 2.851 188 V HA 0.851 4.971 4.120 0.000 0.000 0.307 188 V C -1.373 174.703 176.094 -0.030 0.000 1.129 188 V CA -0.017 62.256 62.300 -0.045 0.000 0.932 188 V CB 1.749 33.529 31.823 -0.071 0.000 1.024 188 V HN 0.254 nan 8.190 nan 0.000 0.426 189 A N 4.707 127.523 122.820 -0.008 0.000 2.371 189 A HA 1.037 5.357 4.320 0.000 0.000 0.311 189 A C -0.371 177.239 177.584 0.042 0.000 1.068 189 A CA 0.097 52.161 52.037 0.046 0.000 0.744 189 A CB 1.991 21.074 19.000 0.137 0.000 1.239 189 A HN 2.047 nan 8.150 nan 0.000 0.435 190 S N 0.414 116.149 115.700 0.059 0.000 2.565 190 S HA 0.889 5.359 4.470 0.000 0.000 0.269 190 S C -0.878 173.775 174.600 0.089 0.000 1.153 190 S CA -0.623 57.578 58.200 0.002 0.000 0.835 190 S CB 1.183 64.306 63.200 -0.128 0.000 1.122 190 S HN 1.909 nan 8.310 nan 0.000 0.462 191 F N -0.990 118.977 119.950 0.028 0.000 2.645 191 F HA 0.907 5.434 4.527 0.000 0.000 0.310 191 F C -0.979 174.738 175.800 -0.138 0.000 1.102 191 F CA -0.800 57.108 58.000 -0.154 0.000 0.952 191 F CB 1.435 40.400 39.000 -0.058 0.000 1.326 191 F HN 0.904 nan 8.300 nan 0.000 0.456 192 E N 1.362 121.538 120.200 -0.040 0.000 2.308 192 E HA 0.765 5.115 4.350 0.000 0.000 0.275 192 E C -1.965 174.634 176.600 -0.001 0.000 0.890 192 E CA -1.093 55.296 56.400 -0.018 0.000 0.754 192 E CB 2.273 31.911 29.700 -0.105 0.000 1.207 192 E HN 1.168 nan 8.360 nan 0.000 0.426 193 A N 2.576 125.462 122.820 0.109 0.000 2.414 193 A HA 0.783 5.104 4.320 0.000 0.000 0.306 193 A C -1.031 176.651 177.584 0.163 0.000 1.054 193 A CA -0.507 51.611 52.037 0.136 0.000 0.724 193 A CB 2.213 21.107 19.000 -0.175 0.000 1.267 193 A HN 0.465 nan 8.150 nan 0.000 0.418 194 T N 1.852 116.581 114.554 0.292 0.000 2.952 194 T HA 0.714 5.064 4.350 0.000 0.000 0.305 194 T C -1.169 173.797 174.700 0.445 0.000 1.064 194 T CA -0.190 62.036 62.100 0.210 0.000 1.008 194 T CB 0.869 69.845 68.868 0.180 0.000 1.078 194 T HN 1.132 nan 8.240 nan 0.000 0.459 195 F N -0.659 119.376 119.950 0.142 0.000 2.641 195 F HA 0.781 5.308 4.527 0.000 0.000 0.308 195 F C -0.379 175.523 175.800 0.170 0.000 1.105 195 F CA -1.165 56.974 58.000 0.232 0.000 0.964 195 F CB 0.938 40.060 39.000 0.204 0.000 1.294 195 F HN 0.524 nan 8.300 nan 0.000 0.442 196 T N 0.660 115.397 114.554 0.305 0.000 2.855 196 T HA 0.826 5.176 4.350 0.000 0.000 0.281 196 T C -0.950 173.923 174.700 0.287 0.000 1.007 196 T CA -0.526 61.627 62.100 0.088 0.000 1.009 196 T CB 1.520 70.398 68.868 0.018 0.000 0.983 196 T HN 0.922 nan 8.240 nan 0.000 0.455 197 F N 1.105 121.146 119.950 0.152 0.000 2.620 197 F HA 0.877 5.404 4.527 0.000 0.000 0.320 197 F C -1.706 174.201 175.800 0.179 0.000 1.069 197 F CA -2.043 56.081 58.000 0.207 0.000 0.953 197 F CB 1.455 40.621 39.000 0.276 0.000 1.322 197 F HN 0.596 nan 8.300 nan 0.000 0.479 198 L N 3.204 124.622 121.223 0.324 0.000 2.457 198 L HA 0.594 4.934 4.340 0.000 0.000 0.266 198 L C -1.656 175.403 176.870 0.314 0.000 0.979 198 L CA -0.823 54.162 54.840 0.240 0.000 0.857 198 L CB 1.164 43.311 42.059 0.147 0.000 1.213 198 L HN 0.697 nan 8.230 nan 0.000 0.418 199 I N 4.922 125.725 120.570 0.388 0.000 2.330 199 I HA 0.425 4.595 4.170 0.000 0.000 0.289 199 I C -0.216 176.020 176.117 0.199 0.000 1.001 199 I CA -0.458 61.027 61.300 0.308 0.000 1.193 199 I CB 1.277 39.508 38.000 0.384 0.000 1.345 199 I HN 0.546 nan 8.210 nan 0.000 0.461 200 K N 4.603 125.087 120.400 0.140 0.000 2.378 200 K HA 0.595 4.916 4.320 0.000 0.000 0.252 200 K C -1.204 175.442 176.600 0.078 0.000 0.931 200 K CA -0.395 55.947 56.287 0.092 0.000 0.794 200 K CB 2.098 34.644 32.500 0.077 0.000 1.181 200 K HN 0.523 nan 8.250 nan 0.000 0.425 201 S N 3.613 119.349 115.700 0.059 0.000 2.538 201 S HA 0.442 4.912 4.470 0.000 0.000 0.288 201 S C -2.204 172.421 174.600 0.042 0.000 1.108 201 S CA -1.662 56.574 58.200 0.060 0.000 0.971 201 S CB 1.500 64.740 63.200 0.067 0.000 1.041 201 S HN 0.507 nan 8.310 nan 0.000 0.483 202 P HA 0.006 nan 4.420 nan 0.000 0.221 202 P C 0.154 177.470 177.300 0.027 0.000 1.150 202 P CA 0.883 64.005 63.100 0.036 0.000 0.800 202 P CB 0.074 31.801 31.700 0.044 0.000 0.787 203 D N -1.438 118.983 120.400 0.036 0.000 2.538 203 D HA 0.099 4.739 4.640 0.000 0.000 0.262 203 D C 0.454 176.723 176.300 -0.052 0.000 1.186 203 D CA -0.182 53.823 54.000 0.009 0.000 1.090 203 D CB 0.082 40.916 40.800 0.057 0.000 1.187 203 D HN -0.048 nan 8.370 nan 0.000 0.614 204 S N -1.989 113.622 115.700 -0.149 0.000 2.602 204 S HA 0.145 4.615 4.470 0.000 0.000 0.240 204 S C -0.174 174.147 174.600 -0.465 0.000 0.992 204 S CA -0.543 57.485 58.200 -0.287 0.000 0.971 204 S CB -0.475 62.517 63.200 -0.347 0.000 0.855 204 S HN 0.430 nan 8.310 nan 0.000 0.481 205 H N 2.028 121.052 119.070 -0.075 0.000 2.488 205 H HA 0.441 4.998 4.556 0.000 0.000 0.237 205 H C -3.159 172.155 175.328 -0.023 0.000 1.395 205 H CA -1.763 54.200 56.048 -0.141 0.000 1.491 205 H CB 0.903 30.394 29.762 -0.451 0.000 1.567 205 H HN 0.300 nan 8.280 nan 0.000 0.508 206 P HA 0.432 nan 4.420 nan 0.000 0.274 206 P C -0.690 176.760 177.300 0.249 0.000 1.231 206 P CA -0.304 62.895 63.100 0.165 0.000 0.790 206 P CB 1.415 33.180 31.700 0.107 0.000 0.951 207 A N 1.399 124.340 122.820 0.202 0.000 2.594 207 A HA 0.412 4.733 4.320 0.000 0.000 0.296 207 A C -0.345 177.300 177.584 0.102 0.000 1.061 207 A CA -0.378 51.759 52.037 0.167 0.000 0.689 207 A CB 0.933 19.947 19.000 0.024 0.000 1.280 207 A HN 0.459 nan 8.150 nan 0.000 0.406 208 D N 0.000 120.447 120.400 0.078 0.000 2.479 208 D HA 0.409 5.050 4.640 0.000 0.000 0.221 208 D C 0.750 177.122 176.300 0.119 0.000 1.104 208 D CA 1.535 55.596 54.000 0.101 0.000 0.849 208 D CB 1.383 42.209 40.800 0.043 0.000 1.072 208 D HN 1.381 nan 8.370 nan 0.000 0.502 209 G N 0.617 109.472 108.800 0.092 0.000 2.351 209 G HA2 0.105 4.065 3.960 0.000 0.000 0.353 209 G HA3 0.105 4.065 3.960 0.000 0.000 0.353 209 G C -1.556 173.354 174.900 0.016 0.000 1.358 209 G CA -0.897 44.253 45.100 0.083 0.000 0.995 209 G HN 0.024 nan 8.290 nan 0.000 0.611 210 I N 0.321 120.875 120.570 -0.026 0.000 2.740 210 I HA 0.788 4.959 4.170 0.000 0.000 0.303 210 I C 0.418 176.486 176.117 -0.081 0.000 1.044 210 I CA -0.910 60.341 61.300 -0.082 0.000 1.064 210 I CB 2.180 40.106 38.000 -0.123 0.000 1.249 210 I HN 1.164 nan 8.210 nan 0.000 0.433 211 A N 3.931 126.697 122.820 -0.089 0.000 2.520 211 A HA 0.669 4.989 4.320 0.000 0.000 0.298 211 A C -1.583 176.007 177.584 0.010 0.000 1.051 211 A CA -0.388 51.643 52.037 -0.010 0.000 0.690 211 A CB 1.394 20.389 19.000 -0.009 0.000 1.281 211 A HN 0.538 nan 8.150 nan 0.000 0.402 212 F N 3.151 123.081 119.950 -0.032 0.000 2.408 212 F HA 0.793 5.320 4.527 0.000 0.000 0.344 212 F C -0.820 175.057 175.800 0.128 0.000 1.112 212 F CA -1.306 56.655 58.000 -0.064 0.000 1.096 212 F CB 0.817 39.858 39.000 0.068 0.000 1.129 212 F HN 0.615 nan 8.300 nan 0.000 0.486 213 F N 4.884 124.226 119.950 -1.014 0.000 2.643 213 F HA 0.799 5.326 4.527 0.000 0.000 0.314 213 F C -2.019 173.327 175.800 -0.756 0.000 1.096 213 F CA -1.833 55.744 58.000 -0.704 0.000 0.953 213 F CB 1.113 39.876 39.000 -0.396 0.000 1.345 213 F HN 0.278 nan 8.300 nan 0.000 0.468 214 I N 2.463 122.847 120.570 -0.310 0.000 2.466 214 I HA 0.629 4.800 4.170 0.000 0.000 0.289 214 I C -0.610 175.523 176.117 0.026 0.000 1.026 214 I CA -0.517 60.626 61.300 -0.262 0.000 1.078 214 I CB 2.088 39.974 38.000 -0.190 0.000 1.249 214 I HN 0.911 nan 8.210 nan 0.000 0.429 215 S N 4.112 119.840 115.700 0.047 0.000 2.720 215 S HA 0.529 4.999 4.470 0.000 0.000 0.287 215 S C -0.901 173.746 174.600 0.079 0.000 1.168 215 S CA -1.106 57.164 58.200 0.117 0.000 0.832 215 S CB 1.505 64.832 63.200 0.212 0.000 1.166 215 S HN 0.634 nan 8.310 nan 0.000 0.493 216 N N 0.330 119.076 118.700 0.078 0.000 2.453 216 N HA 0.138 4.878 4.740 0.000 0.000 0.253 216 N C 1.159 176.698 175.510 0.048 0.000 1.252 216 N CA -0.449 52.643 53.050 0.071 0.000 0.917 216 N CB 0.282 38.805 38.487 0.060 0.000 1.117 216 N HN 0.699 nan 8.380 nan 0.000 0.442 217 I N 0.003 120.597 120.570 0.040 0.000 2.185 217 I HA -0.320 3.851 4.170 0.000 0.000 0.246 217 I C 1.457 177.557 176.117 -0.029 0.000 1.088 217 I CA 1.772 63.073 61.300 0.002 0.000 1.347 217 I CB -0.364 37.627 38.000 -0.015 0.000 1.041 217 I HN 0.651 nan 8.210 nan 0.000 0.415 218 D N 0.122 120.507 120.400 -0.025 0.000 2.336 218 D HA -0.015 4.625 4.640 0.000 0.000 0.228 218 D C 0.777 177.061 176.300 -0.027 0.000 1.120 218 D CA -0.004 53.973 54.000 -0.038 0.000 0.839 218 D CB -0.084 40.694 40.800 -0.038 0.000 0.932 218 D HN 0.094 nan 8.370 nan 0.000 0.509 219 S N 0.467 116.163 115.700 -0.008 0.000 2.558 219 S HA 0.257 4.728 4.470 0.000 0.000 0.288 219 S C 0.149 174.733 174.600 -0.027 0.000 1.318 219 S CA -0.191 58.004 58.200 -0.009 0.000 1.056 219 S CB 0.369 63.587 63.200 0.030 0.000 0.853 219 S HN 0.465 nan 8.310 nan 0.000 0.505 220 S N 3.890 119.555 115.700 -0.057 0.000 2.651 220 S HA 0.547 5.018 4.470 0.000 0.000 0.279 220 S C -0.521 174.014 174.600 -0.109 0.000 1.148 220 S CA -1.075 57.084 58.200 -0.069 0.000 0.837 220 S CB 0.459 63.625 63.200 -0.056 0.000 1.138 220 S HN 0.702 nan 8.310 nan 0.000 0.478 221 I N 2.246 122.749 120.570 -0.113 0.000 2.742 221 I HA 0.145 4.316 4.170 0.000 0.000 0.287 221 I C -2.150 173.898 176.117 -0.114 0.000 1.186 221 I CA -1.142 60.074 61.300 -0.140 0.000 1.417 221 I CB -0.271 37.659 38.000 -0.117 0.000 1.377 221 I HN 0.445 nan 8.210 nan 0.000 0.556 222 P HA 0.020 nan 4.420 nan 0.000 0.269 222 P C -0.251 177.009 177.300 -0.067 0.000 1.209 222 P CA -0.156 62.892 63.100 -0.086 0.000 0.776 222 P CB 0.616 32.263 31.700 -0.087 0.000 0.876 223 S N 1.779 117.451 115.700 -0.047 0.000 2.549 223 S HA 0.359 4.829 4.470 0.000 0.000 0.283 223 S C 1.155 175.734 174.600 -0.034 0.000 1.320 223 S CA 0.738 58.914 58.200 -0.039 0.000 1.058 223 S CB -0.935 62.247 63.200 -0.030 0.000 0.882 223 S HN 0.882 nan 8.310 nan 0.000 0.498 224 G N 3.165 111.943 108.800 -0.036 0.000 2.338 224 G HA2 -0.231 3.729 3.960 0.000 0.000 0.296 224 G HA3 -0.231 3.729 3.960 0.000 0.000 0.296 224 G C 0.313 175.195 174.900 -0.030 0.000 1.040 224 G CA 0.520 45.601 45.100 -0.032 0.000 1.004 224 G HN 1.378 nan 8.290 nan 0.000 0.509 225 S N -1.180 114.494 115.700 -0.044 0.000 2.588 225 S HA 0.488 4.958 4.470 0.000 0.000 0.245 225 S C 0.975 175.544 174.600 -0.052 0.000 1.021 225 S CA 0.610 58.784 58.200 -0.044 0.000 1.006 225 S CB 0.398 63.554 63.200 -0.073 0.000 0.830 225 S HN 1.369 nan 8.310 nan 0.000 0.468 226 T N -1.485 113.040 114.554 -0.048 0.000 2.732 226 T HA 0.662 5.012 4.350 0.000 0.000 0.287 226 T C 1.295 175.970 174.700 -0.041 0.000 0.993 226 T CA 0.165 62.234 62.100 -0.051 0.000 0.966 226 T CB 0.088 68.924 68.868 -0.053 0.000 1.047 226 T HN 1.303 nan 8.240 nan 0.000 0.527 227 G N 1.854 110.626 108.800 -0.047 0.000 2.596 227 G HA2 -0.405 3.555 3.960 0.000 0.000 0.295 227 G HA3 -0.405 3.555 3.960 0.000 0.000 0.295 227 G C 0.846 175.739 174.900 -0.010 0.000 1.240 227 G CA 1.123 46.194 45.100 -0.048 0.000 0.985 227 G HN 1.268 nan 8.290 nan 0.000 0.555 228 R N 0.233 120.738 120.500 0.009 0.000 2.185 228 R HA 0.014 4.354 4.340 0.000 0.000 0.247 228 R C 2.373 178.722 176.300 0.081 0.000 1.159 228 R CA 2.216 58.355 56.100 0.065 0.000 0.988 228 R CB -0.570 29.776 30.300 0.076 0.000 0.871 228 R HN 0.484 nan 8.270 nan 0.000 0.458 229 L N 1.317 122.578 121.223 0.063 0.000 2.627 229 L HA 0.188 4.529 4.340 0.000 0.000 0.233 229 L C 0.498 177.402 176.870 0.055 0.000 1.144 229 L CA -0.023 54.883 54.840 0.109 0.000 0.892 229 L CB -0.333 41.780 42.059 0.089 0.000 1.039 229 L HN 0.226 nan 8.230 nan 0.000 0.442 230 L N 0.574 121.802 121.223 0.008 0.000 4.111 230 L HA -0.323 4.017 4.340 0.000 0.000 0.428 230 L C 1.267 178.039 176.870 -0.163 0.000 1.149 230 L CA 0.505 55.311 54.840 -0.057 0.000 0.981 230 L CB -2.400 39.639 42.059 -0.034 0.000 1.914 230 L HN 0.596 nan 8.230 nan 0.000 1.016 231 G N -1.157 107.547 108.800 -0.161 0.000 2.168 231 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 231 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 231 G C 0.668 175.334 174.900 -0.390 0.000 0.997 231 G CA 0.643 45.607 45.100 -0.227 0.000 0.708 231 G HN 0.463 nan 8.290 nan 0.000 0.520 232 L N -2.398 118.537 121.223 -0.479 0.000 2.526 232 L HA 0.466 4.806 4.340 0.000 0.000 0.210 232 L C 0.753 177.089 176.870 -0.890 0.000 1.048 232 L CA 0.159 54.480 54.840 -0.866 0.000 0.852 232 L CB 0.162 41.478 42.059 -1.238 0.000 1.128 232 L HN 0.122 nan 8.230 nan 0.000 0.482 233 F N 0.277 120.146 119.950 -0.135 0.000 2.492 233 F HA 0.380 4.907 4.527 0.000 0.000 0.327 233 F C -1.485 174.270 175.800 -0.074 0.000 1.079 233 F CA -2.319 55.626 58.000 -0.092 0.000 0.967 233 F CB 0.410 39.370 39.000 -0.067 0.000 1.169 233 F HN -0.273 nan 8.300 nan 0.000 0.472 234 P HA -0.043 nan 4.420 nan 0.000 0.222 234 P C -0.619 176.714 177.300 0.056 0.000 1.153 234 P CA 1.254 64.386 63.100 0.054 0.000 0.798 234 P CB 0.322 32.045 31.700 0.039 0.000 0.796 235 D N -2.085 118.362 120.400 0.078 0.000 2.759 235 D HA 0.442 5.082 4.640 0.000 0.000 0.321 235 D C -0.434 175.872 176.300 0.010 0.000 1.267 235 D CA -0.884 53.136 54.000 0.035 0.000 0.933 235 D CB -0.072 40.735 40.800 0.011 0.000 1.431 235 D HN -0.152 nan 8.370 nan 0.000 0.504 236 A N -0.464 122.343 122.820 -0.020 0.000 2.507 236 A HA 0.266 4.586 4.320 0.000 0.000 0.270 236 A C 0.063 177.595 177.584 -0.086 0.000 1.318 236 A CA -0.470 51.532 52.037 -0.057 0.000 0.924 236 A CB -1.432 17.550 19.000 -0.030 0.000 1.061 236 A HN 0.450 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.650 118.700 -0.084 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667