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 1scs_1_A 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N 1.819 122.214 120.400 -0.008 0.000 2.382 2 D HA 0.469 5.109 4.640 0.001 0.000 0.240 2 D C -0.466 175.842 176.300 0.013 0.000 1.146 2 D CA 0.807 54.800 54.000 -0.010 0.000 0.897 2 D CB 0.711 41.478 40.800 -0.054 0.000 1.197 2 D HN 0.286 nan 8.370 nan 0.000 0.432 3 T N 2.037 116.605 114.554 0.024 0.000 2.758 3 T HA 0.455 4.805 4.350 0.001 0.000 0.285 3 T C 0.005 174.733 174.700 0.047 0.000 0.981 3 T CA -0.612 61.517 62.100 0.048 0.000 0.965 3 T CB 0.716 69.612 68.868 0.047 0.000 0.927 3 T HN 0.116 nan 8.240 nan 0.000 0.448 4 I N 3.588 124.203 120.570 0.074 0.000 2.498 4 I HA 0.491 4.662 4.170 0.001 0.000 0.290 4 I C -0.522 175.677 176.117 0.135 0.000 1.032 4 I CA -0.915 60.417 61.300 0.054 0.000 1.073 4 I CB 1.973 39.888 38.000 -0.141 0.000 1.251 4 I HN 0.317 nan 8.210 nan 0.000 0.426 5 V N 5.041 125.025 119.914 0.116 0.000 2.487 5 V HA 0.870 4.991 4.120 0.001 0.000 0.298 5 V C -0.069 176.110 176.094 0.141 0.000 1.028 5 V CA -0.388 61.996 62.300 0.141 0.000 0.860 5 V CB 1.814 33.706 31.823 0.114 0.000 0.991 5 V HN 0.929 nan 8.190 nan 0.000 0.427 6 A N 4.296 127.229 122.820 0.187 0.000 2.572 6 A HA 0.893 5.213 4.320 0.001 0.000 0.295 6 A C -1.476 176.242 177.584 0.223 0.000 1.072 6 A CA -0.565 51.582 52.037 0.184 0.000 0.691 6 A CB 2.216 21.302 19.000 0.142 0.000 1.291 6 A HN 0.587 nan 8.150 nan 0.000 0.404 7 V N 2.370 122.445 119.914 0.268 0.000 2.357 7 V HA 0.390 4.511 4.120 0.001 0.000 0.284 7 V C -0.077 176.113 176.094 0.160 0.000 1.018 7 V CA -0.311 62.132 62.300 0.238 0.000 0.841 7 V CB 1.126 33.136 31.823 0.312 0.000 0.991 7 V HN 0.987 nan 8.190 nan 0.000 0.437 8 E N 5.432 125.686 120.200 0.090 0.000 2.231 8 E HA 0.643 4.994 4.350 0.001 0.000 0.277 8 E C -1.376 175.164 176.600 -0.101 0.000 0.999 8 E CA -0.923 55.492 56.400 0.025 0.000 0.827 8 E CB 1.803 31.540 29.700 0.061 0.000 1.101 8 E HN 0.367 nan 8.360 nan 0.000 0.393 9 L N 3.193 124.310 121.223 -0.176 0.000 2.335 9 L HA 0.242 4.582 4.340 0.001 0.000 0.268 9 L C -0.736 176.100 176.870 -0.057 0.000 1.037 9 L CA -0.344 54.250 54.840 -0.411 0.000 0.895 9 L CB 0.870 42.529 42.059 -0.667 0.000 1.266 9 L HN 0.612 nan 8.230 nan 0.000 0.439 10 D N 0.709 121.062 120.400 -0.078 0.000 2.347 10 D HA 0.152 4.792 4.640 0.001 0.000 0.235 10 D C 1.228 177.569 176.300 0.069 0.000 1.149 10 D CA -0.002 53.944 54.000 -0.090 0.000 0.850 10 D CB 1.405 41.949 40.800 -0.427 0.000 1.061 10 D HN 0.572 nan 8.370 nan 0.000 0.487 11 T N 1.129 115.797 114.554 0.189 0.000 3.067 11 T HA 0.007 4.358 4.350 0.001 0.000 0.257 11 T C 0.644 175.440 174.700 0.161 0.000 1.105 11 T CA 0.268 62.473 62.100 0.176 0.000 1.104 11 T CB -0.121 68.852 68.868 0.174 0.000 0.925 11 T HN 0.349 nan 8.240 nan 0.000 0.498 12 Y N 3.379 123.707 120.300 0.046 0.000 2.328 12 Y HA 0.461 5.012 4.550 0.001 0.000 0.336 12 Y C -2.793 173.142 175.900 0.059 0.000 0.960 12 Y CA -3.009 55.102 58.100 0.018 0.000 1.134 12 Y CB 2.139 40.589 38.460 -0.017 0.000 1.166 12 Y HN -0.071 nan 8.280 nan 0.000 0.464 13 P HA 0.151 nan 4.420 nan 0.000 0.273 13 P C -1.412 175.838 177.300 -0.083 0.000 1.428 13 P CA -0.081 62.938 63.100 -0.134 0.000 0.995 13 P CB 0.089 31.649 31.700 -0.233 0.000 1.286 14 N N 1.637 120.402 118.700 0.109 0.000 2.918 14 N HA 0.057 4.798 4.740 0.001 0.000 0.247 14 N C 1.528 177.045 175.510 0.012 0.000 1.117 14 N CA -0.205 52.919 53.050 0.124 0.000 1.005 14 N CB 0.216 38.793 38.487 0.151 0.000 1.297 14 N HN 0.333 nan 8.380 nan 0.000 0.513 15 T N -2.409 112.121 114.554 -0.040 0.000 2.977 15 T HA -0.216 4.135 4.350 0.001 0.000 0.271 15 T C 1.319 175.988 174.700 -0.051 0.000 1.105 15 T CA 1.076 63.129 62.100 -0.077 0.000 1.116 15 T CB -0.114 68.698 68.868 -0.094 0.000 0.878 15 T HN 0.421 nan 8.240 nan 0.000 0.509 16 D N 2.560 122.947 120.400 -0.021 0.000 2.312 16 D HA -0.067 4.574 4.640 0.001 0.000 0.211 16 D C 1.621 177.908 176.300 -0.022 0.000 0.964 16 D CA 0.511 54.501 54.000 -0.016 0.000 0.877 16 D CB -0.519 40.282 40.800 0.001 0.000 0.924 16 D HN 0.772 nan 8.370 nan 0.000 0.515 17 I N -4.827 115.729 120.570 -0.022 0.000 3.877 17 I HA 0.611 4.781 4.170 0.001 0.000 0.332 17 I C 1.110 177.195 176.117 -0.054 0.000 1.525 17 I CA -0.224 61.056 61.300 -0.033 0.000 1.146 17 I CB 0.616 38.604 38.000 -0.020 0.000 1.137 17 I HN 0.015 nan 8.210 nan 0.000 0.424 18 G N 0.602 109.362 108.800 -0.067 0.000 2.175 18 G HA2 -0.236 3.725 3.960 0.001 0.000 0.244 18 G HA3 -0.236 3.725 3.960 0.001 0.000 0.244 18 G C -0.225 174.588 174.900 -0.145 0.000 0.982 18 G CA 0.050 45.093 45.100 -0.096 0.000 0.641 18 G HN 0.486 nan 8.290 nan 0.000 0.527 19 D N 2.091 122.403 120.400 -0.147 0.000 2.399 19 D HA 0.392 5.032 4.640 0.001 0.000 0.241 19 D C -1.179 174.880 176.300 -0.401 0.000 1.133 19 D CA -0.735 53.092 54.000 -0.288 0.000 0.890 19 D CB 1.093 41.813 40.800 -0.132 0.000 1.201 19 D HN 0.264 nan 8.370 nan 0.000 0.432 20 P HA 0.013 nan 4.420 nan 0.000 0.271 20 P C -0.093 176.763 177.300 -0.740 0.000 1.244 20 P CA -0.294 62.358 63.100 -0.747 0.000 0.793 20 P CB 0.537 31.611 31.700 -1.042 0.000 0.984 21 S N -0.213 115.087 115.700 -0.667 0.000 2.881 21 S HA 0.079 4.549 4.470 0.001 0.000 0.228 21 S C 0.035 174.509 174.600 -0.210 0.000 0.965 21 S CA 0.249 58.248 58.200 -0.337 0.000 0.998 21 S CB -1.437 61.689 63.200 -0.124 0.000 0.795 21 S HN 0.496 nan 8.310 nan 0.000 0.518 22 Y N -3.082 117.226 120.300 0.013 0.000 2.638 22 Y HA 0.623 5.174 4.550 0.001 0.000 0.335 22 Y C -3.491 172.527 175.900 0.198 0.000 1.155 22 Y CA -3.785 54.347 58.100 0.053 0.000 1.046 22 Y CB -0.343 38.149 38.460 0.053 0.000 1.303 22 Y HN -0.253 nan 8.280 nan 0.000 0.460 23 P HA 0.071 nan 4.420 nan 0.000 0.264 23 P C -0.823 176.852 177.300 0.624 0.000 1.179 23 P CA 1.046 64.342 63.100 0.328 0.000 0.763 23 P CB 0.127 31.857 31.700 0.051 0.000 0.806 24 H N 1.181 120.567 119.070 0.525 0.000 3.042 24 H HA 0.521 5.077 4.556 0.001 0.000 0.346 24 H C -0.743 174.776 175.328 0.318 0.000 1.294 24 H CA -1.150 55.180 56.048 0.470 0.000 1.141 24 H CB 0.615 30.567 29.762 0.317 0.000 1.872 24 H HN 0.276 nan 8.280 nan 0.000 0.541 25 I N -0.402 120.299 120.570 0.218 0.000 2.460 25 I HA 0.865 5.036 4.170 0.001 0.000 0.298 25 I C -0.013 176.181 176.117 0.129 0.000 0.989 25 I CA -0.794 60.490 61.300 -0.026 0.000 1.173 25 I CB 2.006 39.904 38.000 -0.169 0.000 1.338 25 I HN 0.755 nan 8.210 nan 0.000 0.456 26 G N 5.227 114.086 108.800 0.099 0.000 2.690 26 G HA2 0.686 4.646 3.960 0.001 0.000 0.291 26 G HA3 0.686 4.646 3.960 0.001 0.000 0.291 26 G C -1.421 173.532 174.900 0.088 0.000 1.403 26 G CA -0.821 44.354 45.100 0.125 0.000 0.864 26 G HN 0.626 nan 8.290 nan 0.000 0.480 27 I N 1.387 121.987 120.570 0.050 0.000 2.355 27 I HA 0.275 4.445 4.170 0.001 0.000 0.288 27 I C -1.119 174.988 176.117 -0.016 0.000 0.999 27 I CA -0.752 60.581 61.300 0.055 0.000 1.163 27 I CB 1.909 39.948 38.000 0.066 0.000 1.316 27 I HN 0.206 nan 8.210 nan 0.000 0.454 28 D N 7.893 128.333 120.400 0.066 0.000 2.381 28 D HA 0.399 5.039 4.640 0.001 0.000 0.235 28 D C -0.337 176.029 176.300 0.110 0.000 1.068 28 D CA -0.193 53.842 54.000 0.059 0.000 0.832 28 D CB 2.101 43.012 40.800 0.184 0.000 1.101 28 D HN 0.157 nan 8.370 nan 0.000 0.515 29 I N 2.504 123.095 120.570 0.035 0.000 2.371 29 I HA 0.131 4.302 4.170 0.001 0.000 0.282 29 I C 0.921 177.080 176.117 0.070 0.000 1.031 29 I CA -0.459 60.896 61.300 0.092 0.000 1.180 29 I CB 0.664 38.728 38.000 0.108 0.000 1.336 29 I HN 0.420 nan 8.210 nan 0.000 0.467 30 K N 1.970 122.465 120.400 0.159 0.000 3.130 30 K HA -0.210 4.111 4.320 0.001 0.000 0.282 30 K C 0.192 176.787 176.600 -0.008 0.000 1.145 30 K CA 0.977 57.364 56.287 0.167 0.000 0.831 30 K CB -0.787 31.770 32.500 0.094 0.000 1.226 30 K HN 0.684 nan 8.250 nan 0.000 0.478 31 S N -1.022 114.476 115.700 -0.336 0.000 2.543 31 S HA 0.292 4.762 4.470 0.001 0.000 0.274 31 S C 0.211 174.095 174.600 -1.194 0.000 1.149 31 S CA -0.348 57.415 58.200 -0.728 0.000 0.866 31 S CB 2.246 65.246 63.200 -0.332 0.000 1.111 31 S HN 0.025 nan 8.310 nan 0.000 0.457 32 V N 3.625 122.718 119.914 -1.367 0.000 2.809 32 V HA 0.183 4.303 4.120 0.001 0.000 0.256 32 V C 0.999 176.902 176.094 -0.318 0.000 1.080 32 V CA 1.263 63.086 62.300 -0.796 0.000 1.102 32 V CB -0.521 31.082 31.823 -0.368 0.000 0.705 32 V HN 0.738 nan 8.190 nan 0.000 0.475 33 R N 1.681 122.005 120.500 -0.294 0.000 2.325 33 R HA 0.229 4.570 4.340 0.001 0.000 0.323 33 R C 0.431 176.635 176.300 -0.160 0.000 1.177 33 R CA -0.052 55.946 56.100 -0.170 0.000 1.018 33 R CB 0.208 30.420 30.300 -0.147 0.000 1.070 33 R HN 0.355 nan 8.270 nan 0.000 0.495 34 S N 2.914 118.548 115.700 -0.110 0.000 2.573 34 S HA -0.040 4.431 4.470 0.001 0.000 0.297 34 S C 1.219 175.722 174.600 -0.161 0.000 1.280 34 S CA -0.156 57.982 58.200 -0.104 0.000 1.061 34 S CB 0.664 63.850 63.200 -0.023 0.000 0.812 34 S HN 0.449 nan 8.310 nan 0.000 0.500 35 K N 1.258 121.493 120.400 -0.275 0.000 2.217 35 K HA 0.101 4.422 4.320 0.001 0.000 0.202 35 K C 0.497 176.887 176.600 -0.349 0.000 1.051 35 K CA 0.979 57.005 56.287 -0.435 0.000 0.952 35 K CB -0.092 31.794 32.500 -1.023 0.000 0.736 35 K HN 0.512 nan 8.250 nan 0.000 0.453 36 K N 0.086 120.345 120.400 -0.235 0.000 2.557 36 K HA 0.185 4.506 4.320 0.001 0.000 0.261 36 K C -1.329 175.277 176.600 0.009 0.000 0.932 36 K CA -0.321 55.927 56.287 -0.065 0.000 0.829 36 K CB 1.633 34.142 32.500 0.015 0.000 1.358 36 K HN 0.030 nan 8.250 nan 0.000 0.430 37 T N -0.329 114.260 114.554 0.059 0.000 2.865 37 T HA 0.939 5.290 4.350 0.001 0.000 0.294 37 T C -1.118 173.680 174.700 0.163 0.000 1.119 37 T CA -0.793 61.382 62.100 0.126 0.000 1.007 37 T CB 1.786 70.714 68.868 0.099 0.000 1.225 37 T HN 0.696 nan 8.240 nan 0.000 0.515 38 A N 0.967 123.926 122.820 0.231 0.000 2.520 38 A HA 0.716 5.036 4.320 0.001 0.000 0.298 38 A C -0.461 177.320 177.584 0.329 0.000 1.051 38 A CA -1.013 51.157 52.037 0.222 0.000 0.690 38 A CB 1.475 20.568 19.000 0.155 0.000 1.281 38 A HN 1.081 nan 8.150 nan 0.000 0.402 39 K N 0.955 121.509 120.400 0.256 0.000 2.489 39 K HA 0.159 4.479 4.320 0.001 0.000 0.278 39 K C -1.025 175.755 176.600 0.301 0.000 1.000 39 K CA 0.320 56.706 56.287 0.164 0.000 1.012 39 K CB 0.385 32.662 32.500 -0.371 0.000 0.903 39 K HN 0.657 nan 8.250 nan 0.000 0.485 40 W N 5.488 126.883 121.300 0.158 0.000 2.619 40 W HA 0.322 4.982 4.660 0.001 0.000 0.327 40 W C -1.235 175.367 176.519 0.139 0.000 1.027 40 W CA -1.148 56.286 57.345 0.147 0.000 1.233 40 W CB 0.827 30.383 29.460 0.160 0.000 1.370 40 W HN 0.494 nan 8.180 nan 0.000 0.453 41 N N 7.046 125.790 118.700 0.073 0.000 2.968 41 N HA 0.029 4.770 4.740 0.001 0.000 0.271 41 N C 0.302 175.591 175.510 -0.369 0.000 1.174 41 N CA -0.030 52.947 53.050 -0.123 0.000 1.096 41 N CB 0.333 38.816 38.487 -0.007 0.000 1.403 41 N HN 0.440 nan 8.380 nan 0.000 0.522 42 M N 1.347 120.459 119.600 -0.813 0.000 2.248 42 M HA -0.005 4.475 4.480 0.001 0.000 0.345 42 M C -0.384 175.616 176.300 -0.500 0.000 1.243 42 M CA 0.610 55.340 55.300 -0.950 0.000 1.090 42 M CB 0.251 32.072 32.600 -1.298 0.000 1.683 42 M HN 0.298 nan 8.290 nan 0.000 0.450 43 Q N 3.907 123.361 119.800 -0.578 0.000 2.394 43 Q HA 0.241 4.582 4.340 0.001 0.000 0.259 43 Q C -0.630 175.196 176.000 -0.291 0.000 1.021 43 Q CA -0.606 54.850 55.803 -0.580 0.000 0.805 43 Q CB 0.971 29.110 28.738 -0.998 0.000 1.226 43 Q HN 0.579 nan 8.270 nan 0.000 0.476 44 N N 1.209 119.805 118.700 -0.172 0.000 2.440 44 N HA 0.023 4.763 4.740 0.001 0.000 0.265 44 N C 0.856 176.339 175.510 -0.045 0.000 1.239 44 N CA 1.772 54.784 53.050 -0.063 0.000 0.909 44 N CB 0.650 39.101 38.487 -0.059 0.000 1.066 44 N HN 0.892 nan 8.380 nan 0.000 0.474 45 G N 2.228 111.040 108.800 0.020 0.000 2.176 45 G HA2 -0.223 3.737 3.960 0.001 0.000 0.253 45 G HA3 -0.223 3.737 3.960 0.001 0.000 0.253 45 G C -0.131 174.786 174.900 0.028 0.000 0.979 45 G CA 0.169 45.285 45.100 0.026 0.000 0.641 45 G HN 0.591 nan 8.290 nan 0.000 0.530 46 K N 0.325 120.738 120.400 0.022 0.000 2.118 46 K HA 0.690 5.011 4.320 0.001 0.000 0.254 46 K C 0.286 176.994 176.600 0.180 0.000 0.961 46 K CA -0.853 55.465 56.287 0.052 0.000 0.876 46 K CB 2.052 34.502 32.500 -0.084 0.000 1.077 46 K HN 0.121 nan 8.250 nan 0.000 0.440 47 V N 1.785 121.762 119.914 0.105 0.000 2.432 47 V HA 0.367 4.487 4.120 0.001 0.000 0.271 47 V C 0.853 176.839 176.094 -0.180 0.000 1.046 47 V CA -0.365 61.905 62.300 -0.051 0.000 0.945 47 V CB 0.956 32.755 31.823 -0.041 0.000 0.992 47 V HN 0.846 nan 8.190 nan 0.000 0.471 48 G N 3.299 111.593 108.800 -0.843 0.000 2.537 48 G HA2 0.698 4.659 3.960 0.001 0.000 0.323 48 G HA3 0.698 4.659 3.960 0.001 0.000 0.323 48 G C -0.717 173.521 174.900 -1.105 0.000 1.207 48 G CA -0.473 43.832 45.100 -1.325 0.000 0.976 48 G HN 0.577 nan 8.290 nan 0.000 0.487 49 T N -0.134 114.042 114.554 -0.630 0.000 2.921 49 T HA 0.657 5.007 4.350 0.001 0.000 0.297 49 T C -0.335 174.113 174.700 -0.420 0.000 1.013 49 T CA -0.134 61.704 62.100 -0.436 0.000 0.990 49 T CB 1.646 70.314 68.868 -0.334 0.000 1.023 49 T HN 0.943 nan 8.240 nan 0.000 0.447 50 A N 2.991 125.433 122.820 -0.630 0.000 2.342 50 A HA 0.776 5.096 4.320 0.001 0.000 0.323 50 A C -0.925 176.251 177.584 -0.681 0.000 1.125 50 A CA -0.724 50.909 52.037 -0.672 0.000 0.785 50 A CB 0.825 19.211 19.000 -1.024 0.000 1.221 50 A HN 0.879 nan 8.150 nan 0.000 0.463 51 H N 1.439 120.405 119.070 -0.174 0.000 2.529 51 H HA 0.558 5.115 4.556 0.001 0.000 0.348 51 H C -1.381 173.921 175.328 -0.044 0.000 1.079 51 H CA -0.258 55.739 56.048 -0.084 0.000 1.198 51 H CB 1.686 31.413 29.762 -0.058 0.000 1.521 51 H HN 0.513 nan 8.280 nan 0.000 0.514 52 I N 4.611 125.239 120.570 0.098 0.000 2.498 52 I HA 0.341 4.511 4.170 0.001 0.000 0.290 52 I C 0.020 176.213 176.117 0.128 0.000 1.032 52 I CA -0.513 60.862 61.300 0.125 0.000 1.073 52 I CB 1.938 40.006 38.000 0.112 0.000 1.251 52 I HN 0.424 nan 8.210 nan 0.000 0.426 53 I N 2.970 123.578 120.570 0.063 0.000 2.865 53 I HA 0.722 4.893 4.170 0.001 0.000 0.302 53 I C -1.722 174.283 176.117 -0.187 0.000 1.140 53 I CA -1.034 60.211 61.300 -0.091 0.000 1.021 53 I CB 2.496 40.448 38.000 -0.080 0.000 1.233 53 I HN 0.620 nan 8.210 nan 0.000 0.427 54 Y N 3.785 123.710 120.300 -0.625 0.000 2.565 54 Y HA 0.550 5.101 4.550 0.001 0.000 0.330 54 Y C -2.028 173.599 175.900 -0.456 0.000 1.150 54 Y CA -0.668 57.083 58.100 -0.581 0.000 1.055 54 Y CB 1.919 39.846 38.460 -0.888 0.000 1.337 54 Y HN 0.971 nan 8.280 nan 0.000 0.457 55 N N 0.069 118.068 118.700 -1.168 0.000 2.396 55 N HA 0.342 5.083 4.740 0.001 0.000 0.275 55 N C -0.629 174.344 175.510 -0.896 0.000 1.218 55 N CA -0.273 52.343 53.050 -0.724 0.000 0.812 55 N CB 1.786 40.049 38.487 -0.373 0.000 1.592 55 N HN 0.459 nan 8.380 nan 0.000 0.480 56 S N -0.371 115.114 115.700 -0.359 0.000 2.555 56 S HA -0.032 4.439 4.470 0.001 0.000 0.230 56 S C 1.166 175.697 174.600 -0.115 0.000 0.978 56 S CA 0.513 58.636 58.200 -0.128 0.000 0.934 56 S CB -0.416 62.834 63.200 0.083 0.000 0.766 56 S HN 0.371 nan 8.310 nan 0.000 0.533 57 V N 2.463 122.282 119.914 -0.158 0.000 2.273 57 V HA -0.070 4.051 4.120 0.001 0.000 0.242 57 V C 2.255 178.276 176.094 -0.122 0.000 1.035 57 V CA 1.893 64.128 62.300 -0.107 0.000 1.013 57 V CB -0.575 31.186 31.823 -0.103 0.000 0.652 57 V HN 0.432 nan 8.190 nan 0.000 0.452 58 D N -0.326 119.964 120.400 -0.184 0.000 2.234 58 D HA -0.034 4.607 4.640 0.001 0.000 0.205 58 D C 0.925 177.131 176.300 -0.157 0.000 0.962 58 D CA 0.335 54.239 54.000 -0.161 0.000 0.855 58 D CB -0.176 40.520 40.800 -0.172 0.000 0.951 58 D HN 0.387 nan 8.370 nan 0.000 0.500 59 K N 0.042 120.289 120.400 -0.254 0.000 3.244 59 K HA -0.226 4.094 4.320 0.001 0.000 0.270 59 K C 0.025 176.641 176.600 0.027 0.000 1.016 59 K CA 0.287 56.524 56.287 -0.084 0.000 0.754 59 K CB -1.129 31.395 32.500 0.040 0.000 1.326 59 K HN 0.114 nan 8.250 nan 0.000 0.465 60 R N 1.310 121.773 120.500 -0.062 0.000 2.502 60 R HA 0.368 4.709 4.340 0.001 0.000 0.300 60 R C -1.466 174.956 176.300 0.203 0.000 0.984 60 R CA -0.943 55.193 56.100 0.060 0.000 0.882 60 R CB 0.934 31.221 30.300 -0.022 0.000 1.180 60 R HN 0.122 nan 8.270 nan 0.000 0.444 61 L N 3.193 124.619 121.223 0.338 0.000 2.265 61 L HA 0.502 4.842 4.340 0.001 0.000 0.288 61 L C -1.171 175.839 176.870 0.232 0.000 1.058 61 L CA 0.479 55.538 54.840 0.365 0.000 0.809 61 L CB 1.622 43.897 42.059 0.359 0.000 1.179 61 L HN 0.583 nan 8.230 nan 0.000 0.429 62 S N 3.416 119.215 115.700 0.165 0.000 2.568 62 S HA 0.966 5.437 4.470 0.001 0.000 0.293 62 S C -0.900 173.771 174.600 0.117 0.000 1.089 62 S CA -0.408 57.865 58.200 0.121 0.000 0.945 62 S CB 1.863 65.102 63.200 0.065 0.000 1.077 62 S HN 0.927 nan 8.310 nan 0.000 0.485 63 A N 1.628 124.507 122.820 0.099 0.000 2.486 63 A HA 0.835 5.155 4.320 0.001 0.000 0.300 63 A C -1.458 176.151 177.584 0.042 0.000 1.048 63 A CA -0.614 51.468 52.037 0.076 0.000 0.696 63 A CB 1.316 20.361 19.000 0.076 0.000 1.278 63 A HN 0.605 nan 8.150 nan 0.000 0.405 64 V N 1.827 121.763 119.914 0.036 0.000 2.638 64 V HA 0.620 4.740 4.120 0.001 0.000 0.306 64 V C -0.693 175.390 176.094 -0.019 0.000 1.052 64 V CA -0.508 61.814 62.300 0.036 0.000 0.885 64 V CB 1.768 33.642 31.823 0.085 0.000 0.999 64 V HN 0.759 nan 8.190 nan 0.000 0.424 65 V N 3.750 123.628 119.914 -0.061 0.000 2.656 65 V HA 0.864 4.984 4.120 0.001 0.000 0.307 65 V C -0.194 175.886 176.094 -0.022 0.000 1.051 65 V CA -0.309 61.911 62.300 -0.133 0.000 0.893 65 V CB 2.155 33.769 31.823 -0.349 0.000 0.999 65 V HN 1.053 nan 8.190 nan 0.000 0.426 66 S N 3.185 118.841 115.700 -0.073 0.000 2.638 66 S HA 0.861 5.331 4.470 0.001 0.000 0.274 66 S C -1.679 172.805 174.600 -0.193 0.000 1.157 66 S CA -0.874 57.321 58.200 -0.008 0.000 0.826 66 S CB 1.858 65.086 63.200 0.047 0.000 1.139 66 S HN 0.424 nan 8.310 nan 0.000 0.474 67 Y N -0.006 120.345 120.300 0.085 0.000 2.512 67 Y HA 0.601 5.152 4.550 0.001 0.000 0.348 67 Y C -2.677 173.236 175.900 0.022 0.000 0.990 67 Y CA -2.107 56.012 58.100 0.032 0.000 1.033 67 Y CB 1.496 39.985 38.460 0.048 0.000 1.259 67 Y HN 0.464 nan 8.280 nan 0.000 0.461 68 P HA 0.046 nan 4.420 nan 0.000 0.265 68 P C -0.573 176.785 177.300 0.097 0.000 1.187 68 P CA 0.734 63.894 63.100 0.101 0.000 0.766 68 P CB 0.220 31.964 31.700 0.073 0.000 0.820 69 N N -1.047 117.694 118.700 0.069 0.000 2.741 69 N HA -0.173 4.567 4.740 0.001 0.000 0.251 69 N C -0.346 175.200 175.510 0.060 0.000 1.112 69 N CA 0.732 53.813 53.050 0.052 0.000 0.750 69 N CB -1.386 37.121 38.487 0.034 0.000 1.119 69 N HN 0.561 nan 8.380 nan 0.000 0.561 70 A N -0.326 122.549 122.820 0.091 0.000 2.498 70 A HA 0.572 4.892 4.320 0.001 0.000 0.298 70 A C -0.945 176.705 177.584 0.110 0.000 1.075 70 A CA -0.717 51.382 52.037 0.102 0.000 0.714 70 A CB 1.333 20.424 19.000 0.152 0.000 1.299 70 A HN 0.083 nan 8.150 nan 0.000 0.407 71 D N 1.741 122.199 120.400 0.096 0.000 2.399 71 D HA 0.354 4.994 4.640 0.001 0.000 0.241 71 D C 0.851 177.228 176.300 0.128 0.000 1.133 71 D CA 0.677 54.731 54.000 0.090 0.000 0.890 71 D CB 1.204 42.046 40.800 0.070 0.000 1.201 71 D HN 0.614 nan 8.370 nan 0.000 0.432 72 S N -0.105 115.662 115.700 0.110 0.000 2.693 72 S HA 0.718 5.188 4.470 0.001 0.000 0.276 72 S C -0.287 174.391 174.600 0.129 0.000 1.192 72 S CA -0.933 57.342 58.200 0.125 0.000 0.994 72 S CB 1.719 64.972 63.200 0.088 0.000 1.012 72 S HN 0.524 nan 8.310 nan 0.000 0.550 73 A N 0.328 123.229 122.820 0.135 0.000 2.355 73 A HA 0.814 5.135 4.320 0.001 0.000 0.324 73 A C -0.151 177.474 177.584 0.068 0.000 1.117 73 A CA -0.722 51.391 52.037 0.126 0.000 0.785 73 A CB 1.648 20.764 19.000 0.193 0.000 1.254 73 A HN 0.969 nan 8.150 nan 0.000 0.453 74 T N 0.119 114.713 114.554 0.067 0.000 2.916 74 T HA 0.609 4.959 4.350 0.001 0.000 0.305 74 T C -1.757 172.984 174.700 0.068 0.000 1.119 74 T CA -0.343 61.789 62.100 0.054 0.000 1.008 74 T CB 1.354 70.252 68.868 0.050 0.000 1.129 74 T HN 1.627 nan 8.240 nan 0.000 0.480 75 V N 2.930 122.888 119.914 0.073 0.000 2.971 75 V HA 0.884 5.005 4.120 0.001 0.000 0.309 75 V C -1.204 174.959 176.094 0.115 0.000 1.130 75 V CA -0.250 62.108 62.300 0.097 0.000 0.964 75 V CB 2.536 34.418 31.823 0.099 0.000 1.029 75 V HN 1.053 nan 8.190 nan 0.000 0.427 76 S N 4.363 120.147 115.700 0.141 0.000 2.546 76 S HA 0.787 5.257 4.470 0.001 0.000 0.274 76 S C -2.004 172.751 174.600 0.259 0.000 1.121 76 S CA -0.448 57.852 58.200 0.166 0.000 0.887 76 S CB 1.864 65.130 63.200 0.109 0.000 1.094 76 S HN 0.871 nan 8.310 nan 0.000 0.474 77 Y N 1.311 121.667 120.300 0.092 0.000 2.441 77 Y HA 0.348 4.899 4.550 0.001 0.000 0.334 77 Y C -1.701 174.261 175.900 0.104 0.000 1.061 77 Y CA -1.020 57.134 58.100 0.091 0.000 1.032 77 Y CB 1.271 39.789 38.460 0.097 0.000 1.266 77 Y HN 0.573 nan 8.280 nan 0.000 0.441 78 D N 5.143 125.237 120.400 -0.510 0.000 2.325 78 D HA 0.386 5.026 4.640 0.001 0.000 0.251 78 D C -1.022 174.973 176.300 -0.508 0.000 1.196 78 D CA 0.449 54.235 54.000 -0.356 0.000 0.866 78 D CB 1.756 42.395 40.800 -0.268 0.000 1.101 78 D HN 0.343 nan 8.370 nan 0.000 0.476 79 V N 2.478 122.318 119.914 -0.123 0.000 2.817 79 V HA 0.147 4.268 4.120 0.001 0.000 0.303 79 V C -1.657 174.538 176.094 0.168 0.000 1.151 79 V CA -0.869 61.437 62.300 0.010 0.000 0.929 79 V CB 2.548 34.471 31.823 0.166 0.000 1.030 79 V HN 0.314 nan 8.190 nan 0.000 0.427 80 D N 5.401 125.876 120.400 0.126 0.000 2.380 80 D HA 0.300 4.941 4.640 0.001 0.000 0.230 80 D C 1.091 177.475 176.300 0.139 0.000 1.154 80 D CA -0.096 54.010 54.000 0.177 0.000 0.859 80 D CB 1.309 42.173 40.800 0.107 0.000 1.045 80 D HN 0.590 nan 8.370 nan 0.000 0.495 81 L N 2.605 123.908 121.223 0.134 0.000 2.362 81 L HA -0.092 4.249 4.340 0.001 0.000 0.219 81 L C 1.251 178.158 176.870 0.062 0.000 1.134 81 L CA 0.574 55.425 54.840 0.018 0.000 0.807 81 L CB -0.031 41.902 42.059 -0.211 0.000 0.927 81 L HN 0.355 nan 8.230 nan 0.000 0.447 82 D N 0.037 120.496 120.400 0.098 0.000 2.264 82 D HA -0.123 4.518 4.640 0.001 0.000 0.208 82 D C 1.465 177.733 176.300 -0.053 0.000 0.966 82 D CA 0.868 54.876 54.000 0.014 0.000 0.864 82 D CB -0.101 40.696 40.800 -0.005 0.000 0.933 82 D HN 0.318 nan 8.370 nan 0.000 0.499 83 N N -0.313 118.385 118.700 -0.003 0.000 2.336 83 N HA 0.010 4.750 4.740 0.001 0.000 0.189 83 N C 1.450 176.963 175.510 0.006 0.000 1.113 83 N CA 0.097 53.140 53.050 -0.013 0.000 0.858 83 N CB 1.094 39.587 38.487 0.009 0.000 0.970 83 N HN 0.089 nan 8.380 nan 0.000 0.471 84 V N -0.192 119.736 119.914 0.023 0.000 2.911 84 V HA 0.259 4.379 4.120 0.001 0.000 0.237 84 V C 0.807 176.922 176.094 0.034 0.000 1.156 84 V CA 0.399 62.722 62.300 0.038 0.000 1.180 84 V CB 0.460 32.320 31.823 0.062 0.000 0.932 84 V HN -0.007 nan 8.190 nan 0.000 0.483 85 L N 2.020 123.264 121.223 0.034 0.000 2.352 85 L HA 0.454 4.795 4.340 0.001 0.000 0.269 85 L C -2.062 174.831 176.870 0.039 0.000 1.034 85 L CA -1.780 53.086 54.840 0.044 0.000 0.806 85 L CB 0.956 43.047 42.059 0.054 0.000 1.244 85 L HN 0.121 nan 8.230 nan 0.000 0.447 86 P HA -0.018 nan 4.420 nan 0.000 0.271 86 P C -0.126 177.253 177.300 0.132 0.000 1.244 86 P CA -0.280 62.872 63.100 0.088 0.000 0.793 86 P CB 0.502 32.271 31.700 0.116 0.000 0.984 87 E N -0.421 119.889 120.200 0.184 0.000 2.274 87 E HA -0.088 4.262 4.350 0.001 0.000 0.194 87 E C -0.372 176.302 176.600 0.123 0.000 0.996 87 E CA 0.401 56.937 56.400 0.227 0.000 0.840 87 E CB -0.123 29.815 29.700 0.396 0.000 0.772 87 E HN 0.389 nan 8.360 nan 0.000 0.491 88 W N 1.234 122.658 121.300 0.206 0.000 2.532 88 W HA 0.442 5.103 4.660 0.001 0.000 0.321 88 W C -0.570 176.002 176.519 0.088 0.000 1.037 88 W CA -0.849 56.580 57.345 0.140 0.000 1.220 88 W CB 1.956 31.444 29.460 0.047 0.000 1.361 88 W HN -0.081 nan 8.180 nan 0.000 0.468 89 V N 0.542 120.642 119.914 0.309 0.000 3.167 89 V HA 0.695 4.815 4.120 0.001 0.000 0.310 89 V C -0.763 175.398 176.094 0.113 0.000 1.207 89 V CA -1.746 60.649 62.300 0.158 0.000 1.059 89 V CB 2.191 34.060 31.823 0.076 0.000 1.079 89 V HN 0.555 nan 8.190 nan 0.000 0.446 90 R N 0.228 120.738 120.500 0.017 0.000 2.711 90 R HA 0.847 5.188 4.340 0.001 0.000 0.284 90 R C -1.112 175.068 176.300 -0.201 0.000 0.968 90 R CA -0.595 55.484 56.100 -0.034 0.000 0.924 90 R CB 2.266 32.545 30.300 -0.034 0.000 1.162 90 R HN 0.984 nan 8.270 nan 0.000 0.465 91 V N -0.867 118.893 119.914 -0.257 0.000 2.715 91 V HA 1.004 5.125 4.120 0.001 0.000 0.310 91 V C 0.043 175.895 176.094 -0.403 0.000 1.054 91 V CA -0.452 61.554 62.300 -0.491 0.000 0.928 91 V CB 1.630 33.138 31.823 -0.526 0.000 1.007 91 V HN 0.918 nan 8.190 nan 0.000 0.437 92 G N 2.095 110.306 108.800 -0.981 0.000 2.619 92 G HA2 0.666 4.626 3.960 0.001 0.000 0.305 92 G HA3 0.666 4.626 3.960 0.001 0.000 0.305 92 G C -1.960 172.370 174.900 -0.950 0.000 1.330 92 G CA -0.990 43.631 45.100 -0.797 0.000 0.789 92 G HN 0.845 nan 8.290 nan 0.000 0.487 93 L N 0.415 121.292 121.223 -0.576 0.000 2.386 93 L HA 0.774 5.114 4.340 0.001 0.000 0.271 93 L C -0.092 176.740 176.870 -0.063 0.000 0.993 93 L CA -0.815 53.756 54.840 -0.449 0.000 0.819 93 L CB 2.275 43.850 42.059 -0.807 0.000 1.294 93 L HN 0.583 nan 8.230 nan 0.000 0.414 94 S N 1.446 117.112 115.700 -0.057 0.000 2.595 94 S HA 0.967 5.437 4.470 0.001 0.000 0.281 94 S C -1.372 173.141 174.600 -0.146 0.000 1.117 94 S CA -0.183 57.944 58.200 -0.120 0.000 0.873 94 S CB 2.063 65.088 63.200 -0.292 0.000 1.108 94 S HN 0.804 nan 8.310 nan 0.000 0.477 95 A N 1.620 124.362 122.820 -0.130 0.000 2.608 95 A HA 0.859 5.180 4.320 0.001 0.000 0.292 95 A C -0.792 176.747 177.584 -0.074 0.000 1.066 95 A CA -0.347 51.637 52.037 -0.089 0.000 0.676 95 A CB 1.177 20.135 19.000 -0.070 0.000 1.277 95 A HN 1.632 nan 8.150 nan 0.000 0.413 96 S N -0.559 115.116 115.700 -0.042 0.000 2.625 96 S HA 0.941 5.412 4.470 0.001 0.000 0.271 96 S C -0.460 174.135 174.600 -0.007 0.000 1.161 96 S CA 0.022 58.201 58.200 -0.035 0.000 0.820 96 S CB 1.523 64.697 63.200 -0.043 0.000 1.137 96 S HN 2.195 nan 8.310 nan 0.000 0.470 97 T N -2.377 112.170 114.554 -0.011 0.000 2.883 97 T HA 0.899 5.250 4.350 0.001 0.000 0.296 97 T C 0.297 174.987 174.700 -0.018 0.000 1.117 97 T CA -0.221 61.880 62.100 0.002 0.000 1.006 97 T CB 1.297 70.170 68.868 0.008 0.000 1.191 97 T HN 1.287 nan 8.240 nan 0.000 0.508 98 G N -0.063 108.722 108.800 -0.024 0.000 3.382 98 G HA2 0.446 4.407 3.960 0.001 0.000 0.183 98 G HA3 0.446 4.407 3.960 0.001 0.000 0.183 98 G C 0.546 175.403 174.900 -0.071 0.000 1.246 98 G CA -0.681 44.390 45.100 -0.048 0.000 0.828 98 G HN 0.678 nan 8.290 nan 0.000 0.728 99 L N -0.296 120.860 121.223 -0.111 0.000 2.156 99 L HA 0.212 4.553 4.340 0.001 0.000 0.208 99 L C 0.624 177.298 176.870 -0.326 0.000 1.095 99 L CA 0.707 55.410 54.840 -0.229 0.000 0.770 99 L CB -0.242 41.640 42.059 -0.296 0.000 0.914 99 L HN 0.220 nan 8.230 nan 0.000 0.439 100 Y N 0.659 120.882 120.300 -0.128 0.000 2.403 100 Y HA 0.345 4.895 4.550 0.001 0.000 0.323 100 Y C 0.426 176.303 175.900 -0.038 0.000 1.226 100 Y CA -0.651 57.410 58.100 -0.065 0.000 1.235 100 Y CB 1.019 39.423 38.460 -0.092 0.000 1.248 100 Y HN -0.063 nan 8.280 nan 0.000 0.489 101 K N 0.546 121.046 120.400 0.167 0.000 2.499 101 K HA 0.703 5.024 4.320 0.001 0.000 0.277 101 K C -1.733 174.934 176.600 0.111 0.000 1.025 101 K CA -0.952 55.394 56.287 0.099 0.000 0.900 101 K CB 3.142 35.670 32.500 0.047 0.000 1.494 101 K HN 0.821 nan 8.250 nan 0.000 0.442 102 E N -0.433 119.819 120.200 0.086 0.000 2.409 102 E HA 0.183 4.534 4.350 0.001 0.000 0.280 102 E C -1.307 175.338 176.600 0.075 0.000 1.079 102 E CA -0.938 55.516 56.400 0.090 0.000 0.840 102 E CB 1.159 30.927 29.700 0.113 0.000 1.309 102 E HN 0.699 nan 8.360 nan 0.000 0.447 103 T N -0.614 113.989 114.554 0.081 0.000 2.910 103 T HA 0.420 4.771 4.350 0.001 0.000 0.293 103 T C -0.154 174.603 174.700 0.096 0.000 1.015 103 T CA -0.639 61.505 62.100 0.072 0.000 1.094 103 T CB 0.264 69.177 68.868 0.074 0.000 0.968 103 T HN 0.513 nan 8.240 nan 0.000 0.521 104 N N 1.142 119.885 118.700 0.071 0.000 2.813 104 N HA 0.263 5.003 4.740 0.001 0.000 0.282 104 N C -1.062 174.484 175.510 0.061 0.000 1.748 104 N CA -0.537 52.560 53.050 0.078 0.000 0.860 104 N CB 0.970 39.472 38.487 0.025 0.000 1.204 104 N HN 0.607 nan 8.380 nan 0.000 0.490 105 T N 1.249 115.870 114.554 0.110 0.000 2.817 105 T HA 0.321 4.672 4.350 0.001 0.000 0.293 105 T C 0.176 174.961 174.700 0.140 0.000 0.964 105 T CA -0.164 61.989 62.100 0.088 0.000 1.085 105 T CB 1.098 70.027 68.868 0.102 0.000 0.921 105 T HN 0.094 nan 8.240 nan 0.000 0.502 106 I N 4.342 124.946 120.570 0.057 0.000 2.362 106 I HA 0.251 4.421 4.170 0.001 0.000 0.289 106 I C 0.354 176.593 176.117 0.204 0.000 0.994 106 I CA -0.694 60.685 61.300 0.131 0.000 1.158 106 I CB 1.450 39.410 38.000 -0.067 0.000 1.315 106 I HN 0.542 nan 8.210 nan 0.000 0.451 107 L N 4.384 125.802 121.223 0.325 0.000 2.408 107 L HA 0.152 4.492 4.340 0.001 0.000 0.215 107 L C 0.787 177.956 176.870 0.499 0.000 1.081 107 L CA 0.622 55.679 54.840 0.361 0.000 0.840 107 L CB -0.221 41.975 42.059 0.228 0.000 1.002 107 L HN 0.770 nan 8.230 nan 0.000 0.468 108 S N -2.744 113.277 115.700 0.537 0.000 2.565 108 S HA 0.588 5.059 4.470 0.001 0.000 0.269 108 S C -2.083 172.942 174.600 0.708 0.000 1.153 108 S CA -0.747 57.770 58.200 0.529 0.000 0.835 108 S CB 1.892 65.283 63.200 0.319 0.000 1.122 108 S HN 0.102 nan 8.310 nan 0.000 0.462 109 W N 2.230 123.829 121.300 0.498 0.000 3.624 109 W HA 0.679 5.340 4.660 0.001 0.000 0.312 109 W C -1.473 175.300 176.519 0.424 0.000 1.203 109 W CA -0.295 57.367 57.345 0.529 0.000 1.225 109 W CB 1.417 31.277 29.460 0.667 0.000 1.321 109 W HN 1.304 nan 8.180 nan 0.000 0.506 110 S N 4.536 120.420 115.700 0.306 0.000 2.570 110 S HA 0.900 5.370 4.470 0.001 0.000 0.286 110 S C -1.622 172.773 174.600 -0.342 0.000 1.099 110 S CA -0.649 57.444 58.200 -0.178 0.000 0.913 110 S CB 2.775 65.964 63.200 -0.017 0.000 1.085 110 S HN 0.728 nan 8.310 nan 0.000 0.480 111 F N 0.523 119.839 119.950 -1.056 0.000 2.615 111 F HA 0.662 5.190 4.527 0.001 0.000 0.312 111 F C -1.410 174.014 175.800 -0.625 0.000 1.119 111 F CA 0.004 57.476 58.000 -0.880 0.000 0.979 111 F CB 2.076 40.227 39.000 -1.415 0.000 1.266 111 F HN 0.767 nan 8.300 nan 0.000 0.444 112 T N 3.526 117.475 114.554 -1.009 0.000 2.921 112 T HA 0.527 4.877 4.350 0.001 0.000 0.297 112 T C -1.361 172.858 174.700 -0.801 0.000 1.013 112 T CA -0.763 60.978 62.100 -0.598 0.000 0.990 112 T CB 1.593 70.325 68.868 -0.227 0.000 1.023 112 T HN 0.594 nan 8.240 nan 0.000 0.447 113 S N 2.507 117.929 115.700 -0.464 0.000 2.500 113 S HA 0.745 5.215 4.470 0.001 0.000 0.301 113 S C -1.324 173.248 174.600 -0.046 0.000 1.092 113 S CA -0.782 57.312 58.200 -0.176 0.000 1.030 113 S CB 0.657 63.911 63.200 0.090 0.000 1.031 113 S HN 0.604 nan 8.310 nan 0.000 0.483 114 K N 3.064 123.457 120.400 -0.012 0.000 2.468 114 K HA 0.566 4.887 4.320 0.001 0.000 0.252 114 K C -1.594 174.993 176.600 -0.023 0.000 0.932 114 K CA -0.580 55.693 56.287 -0.024 0.000 0.794 114 K CB 2.030 34.502 32.500 -0.048 0.000 1.241 114 K HN 0.500 nan 8.250 nan 0.000 0.428 115 L N 2.985 124.181 121.223 -0.045 0.000 2.372 115 L HA 0.434 4.774 4.340 0.001 0.000 0.274 115 L C -0.943 175.879 176.870 -0.081 0.000 0.988 115 L CA -0.724 54.062 54.840 -0.090 0.000 0.833 115 L CB 1.733 43.695 42.059 -0.161 0.000 1.236 115 L HN 0.415 nan 8.230 nan 0.000 0.410 116 K N 2.445 122.796 120.400 -0.081 0.000 2.316 116 K HA 0.465 4.785 4.320 0.001 0.000 0.267 116 K C -0.496 176.056 176.600 -0.079 0.000 1.025 116 K CA -0.369 55.880 56.287 -0.064 0.000 0.896 116 K CB 2.001 34.470 32.500 -0.051 0.000 1.124 116 K HN 0.427 nan 8.250 nan 0.000 0.451 117 S N 1.038 116.693 115.700 -0.074 0.000 2.669 117 S HA 0.022 4.492 4.470 0.001 0.000 0.270 117 S C 1.211 175.776 174.600 -0.059 0.000 1.225 117 S CA -0.771 57.378 58.200 -0.084 0.000 0.991 117 S CB 0.592 63.743 63.200 -0.081 0.000 0.987 117 S HN 0.826 nan 8.310 nan 0.000 0.552 118 N N -0.134 118.530 118.700 -0.060 0.000 2.571 118 N HA -0.047 4.694 4.740 0.001 0.000 0.189 118 N C -0.174 175.312 175.510 -0.038 0.000 1.154 118 N CA 0.002 53.025 53.050 -0.046 0.000 0.907 118 N CB 0.050 38.511 38.487 -0.043 0.000 0.977 118 N HN 0.195 nan 8.380 nan 0.000 0.449 119 S N 0.334 116.015 115.700 -0.033 0.000 2.565 119 S HA 0.015 4.485 4.470 0.001 0.000 0.276 119 S C 0.244 174.827 174.600 -0.029 0.000 1.326 119 S CA -0.706 57.477 58.200 -0.028 0.000 1.045 119 S CB 1.462 64.653 63.200 -0.015 0.000 0.918 119 S HN 0.276 nan 8.310 nan 0.000 0.505 120 T N 1.680 116.198 114.554 -0.059 0.000 2.871 120 T HA 0.034 4.385 4.350 0.001 0.000 0.296 120 T C 0.577 175.248 174.700 -0.048 0.000 0.998 120 T CA 0.694 62.724 62.100 -0.118 0.000 1.162 120 T CB -0.678 68.068 68.868 -0.204 0.000 0.947 120 T HN 0.870 nan 8.240 nan 0.000 0.536 121 H N 0.324 119.379 119.070 -0.024 0.000 3.237 121 H HA -0.134 4.422 4.556 0.001 0.000 0.231 121 H C -0.129 175.185 175.328 -0.023 0.000 1.148 121 H CA 0.517 56.551 56.048 -0.023 0.000 1.155 121 H CB -0.862 28.890 29.762 -0.018 0.000 1.210 121 H HN 0.533 nan 8.280 nan 0.000 0.317 122 E N 1.815 122.059 120.200 0.074 0.000 1.932 122 E HA 0.202 4.553 4.350 0.001 0.000 0.275 122 E C -0.587 176.016 176.600 0.005 0.000 1.159 122 E CA 0.173 56.590 56.400 0.029 0.000 0.905 122 E CB 0.656 30.359 29.700 0.005 0.000 1.059 122 E HN 0.185 nan 8.360 nan 0.000 0.400 123 T N 3.637 118.194 114.554 0.004 0.000 2.848 123 T HA 0.468 4.818 4.350 0.001 0.000 0.285 123 T C -0.593 174.106 174.700 -0.002 0.000 0.995 123 T CA -0.954 61.139 62.100 -0.012 0.000 0.970 123 T CB 0.860 69.716 68.868 -0.020 0.000 0.976 123 T HN 0.173 nan 8.240 nan 0.000 0.441 124 N N 1.589 120.286 118.700 -0.004 0.000 2.372 124 N HA 0.773 5.513 4.740 0.001 0.000 0.291 124 N C -1.016 174.509 175.510 0.025 0.000 1.024 124 N CA -0.408 52.657 53.050 0.025 0.000 0.873 124 N CB 1.713 40.221 38.487 0.034 0.000 1.206 124 N HN 0.876 nan 8.380 nan 0.000 0.486 125 A N 1.379 124.227 122.820 0.046 0.000 2.539 125 A HA 0.787 5.107 4.320 0.001 0.000 0.296 125 A C -1.814 175.822 177.584 0.087 0.000 1.073 125 A CA -0.511 51.552 52.037 0.042 0.000 0.700 125 A CB 1.228 20.233 19.000 0.007 0.000 1.296 125 A HN 0.532 nan 8.150 nan 0.000 0.405 126 L N 1.278 122.558 121.223 0.095 0.000 2.436 126 L HA 0.811 5.152 4.340 0.001 0.000 0.268 126 L C -1.174 175.750 176.870 0.090 0.000 0.974 126 L CA -0.070 54.859 54.840 0.148 0.000 0.826 126 L CB 2.004 44.214 42.059 0.253 0.000 1.291 126 L HN 0.967 nan 8.230 nan 0.000 0.406 127 H N 4.199 123.250 119.070 -0.031 0.000 2.856 127 H HA 0.728 5.284 4.556 0.001 0.000 0.355 127 H C -1.843 173.398 175.328 -0.146 0.000 1.079 127 H CA -0.623 55.325 56.048 -0.167 0.000 1.240 127 H CB 1.352 31.020 29.762 -0.158 0.000 1.701 127 H HN 0.509 nan 8.280 nan 0.000 0.527 128 F N 2.972 122.281 119.950 -1.068 0.000 2.599 128 F HA 0.646 5.173 4.527 0.001 0.000 0.311 128 F C -1.560 173.580 175.800 -1.099 0.000 1.076 128 F CA -1.329 56.040 58.000 -1.052 0.000 0.937 128 F CB 1.863 40.158 39.000 -1.175 0.000 1.282 128 F HN 0.590 nan 8.300 nan 0.000 0.460 129 M N 3.395 122.638 119.600 -0.595 0.000 2.277 129 M HA 0.616 5.096 4.480 0.001 0.000 0.282 129 M C -2.546 173.544 176.300 -0.351 0.000 1.074 129 M CA -0.308 54.786 55.300 -0.344 0.000 0.954 129 M CB 1.871 34.392 32.600 -0.132 0.000 1.672 129 M HN 0.700 nan 8.290 nan 0.000 0.471 130 F N 3.673 123.623 119.950 0.001 0.000 2.477 130 F HA 0.455 4.982 4.527 0.001 0.000 0.335 130 F C 0.683 176.380 175.800 -0.172 0.000 1.130 130 F CA -0.586 57.300 58.000 -0.190 0.000 0.948 130 F CB 1.392 40.113 39.000 -0.464 0.000 1.154 130 F HN 0.603 nan 8.300 nan 0.000 0.439 131 N N 1.916 120.619 118.700 0.005 0.000 2.184 131 N HA 0.042 4.782 4.740 0.001 0.000 0.206 131 N C -0.645 174.868 175.510 0.004 0.000 1.151 131 N CA 0.273 53.351 53.050 0.046 0.000 0.878 131 N CB 0.942 39.464 38.487 0.058 0.000 1.014 131 N HN 0.707 nan 8.380 nan 0.000 0.512 132 Q N -0.201 119.514 119.800 -0.143 0.000 2.386 132 Q HA 0.310 4.651 4.340 0.001 0.000 0.274 132 Q C -1.918 173.917 176.000 -0.275 0.000 1.011 132 Q CA -0.449 55.312 55.803 -0.070 0.000 0.867 132 Q CB 1.242 29.991 28.738 0.018 0.000 1.409 132 Q HN -0.129 nan 8.270 nan 0.000 0.395 133 F N 1.272 121.295 119.950 0.121 0.000 2.495 133 F HA 0.542 5.069 4.527 0.001 0.000 0.327 133 F C 0.331 176.165 175.800 0.057 0.000 1.103 133 F CA -0.487 57.553 58.000 0.068 0.000 0.949 133 F CB 2.255 41.257 39.000 0.003 0.000 1.142 133 F HN 0.537 nan 8.300 nan 0.000 0.457 134 S N 1.182 117.001 115.700 0.197 0.000 2.690 134 S HA 0.451 4.921 4.470 0.001 0.000 0.291 134 S C 0.744 175.407 174.600 0.105 0.000 1.138 134 S CA -0.924 57.351 58.200 0.125 0.000 1.013 134 S CB 1.838 65.091 63.200 0.088 0.000 1.053 134 S HN 0.549 nan 8.310 nan 0.000 0.539 135 K N 0.493 120.935 120.400 0.069 0.000 2.152 135 K HA -0.023 4.298 4.320 0.001 0.000 0.206 135 K C 0.281 176.901 176.600 0.033 0.000 1.048 135 K CA 1.575 57.889 56.287 0.046 0.000 0.933 135 K CB -0.231 32.288 32.500 0.033 0.000 0.721 135 K HN 0.738 nan 8.250 nan 0.000 0.447 136 D N 0.164 120.583 120.400 0.032 0.000 2.483 136 D HA 0.043 4.683 4.640 0.001 0.000 0.281 136 D C -1.197 175.116 176.300 0.021 0.000 1.174 136 D CA -0.464 53.545 54.000 0.015 0.000 0.938 136 D CB 0.402 41.205 40.800 0.005 0.000 1.002 136 D HN -0.208 nan 8.370 nan 0.000 0.501 137 Q N 2.524 122.344 119.800 0.033 0.000 2.472 137 Q HA 0.192 4.533 4.340 0.001 0.000 0.227 137 Q C 0.700 176.696 176.000 -0.008 0.000 1.156 137 Q CA -0.005 55.828 55.803 0.051 0.000 0.924 137 Q CB 0.654 29.448 28.738 0.093 0.000 1.354 137 Q HN 0.295 nan 8.270 nan 0.000 0.525 138 K N 1.419 121.786 120.400 -0.055 0.000 2.362 138 K HA -0.102 4.218 4.320 0.001 0.000 0.200 138 K C 0.198 176.611 176.600 -0.312 0.000 1.046 138 K CA 1.178 57.364 56.287 -0.167 0.000 0.952 138 K CB 0.382 32.768 32.500 -0.189 0.000 0.753 138 K HN 0.597 nan 8.250 nan 0.000 0.466 139 D N 0.206 120.491 120.400 -0.192 0.000 2.325 139 D HA 0.025 4.665 4.640 0.001 0.000 0.225 139 D C 0.210 176.405 176.300 -0.174 0.000 1.096 139 D CA 0.101 53.931 54.000 -0.283 0.000 0.844 139 D CB -0.028 40.684 40.800 -0.145 0.000 0.925 139 D HN 0.049 nan 8.370 nan 0.000 0.513 140 L N 0.155 121.350 121.223 -0.046 0.000 2.354 140 L HA 0.497 4.838 4.340 0.001 0.000 0.269 140 L C -0.388 176.513 176.870 0.052 0.000 1.005 140 L CA -1.136 53.717 54.840 0.021 0.000 0.819 140 L CB 2.646 44.717 42.059 0.020 0.000 1.311 140 L HN -0.208 nan 8.230 nan 0.000 0.423 141 I N 3.567 124.180 120.570 0.071 0.000 2.330 141 I HA 0.330 4.500 4.170 0.001 0.000 0.289 141 I C -0.571 175.564 176.117 0.030 0.000 1.001 141 I CA -0.303 61.034 61.300 0.063 0.000 1.193 141 I CB 1.264 39.288 38.000 0.041 0.000 1.345 141 I HN 0.297 nan 8.210 nan 0.000 0.461 142 L N 7.111 128.339 121.223 0.009 0.000 2.295 142 L HA 0.481 4.822 4.340 0.001 0.000 0.285 142 L C -0.277 176.583 176.870 -0.017 0.000 1.035 142 L CA -0.478 54.353 54.840 -0.015 0.000 0.806 142 L CB 1.229 43.270 42.059 -0.029 0.000 1.214 142 L HN 0.565 nan 8.230 nan 0.000 0.426 143 Q N 1.351 121.136 119.800 -0.026 0.000 2.377 143 Q HA 0.608 4.949 4.340 0.001 0.000 0.271 143 Q C 0.479 176.450 176.000 -0.049 0.000 1.077 143 Q CA -0.156 55.626 55.803 -0.034 0.000 0.820 143 Q CB 2.518 31.236 28.738 -0.033 0.000 1.347 143 Q HN 0.816 nan 8.270 nan 0.000 0.444 144 G N 2.071 110.841 108.800 -0.049 0.000 2.591 144 G HA2 -0.327 3.634 3.960 0.001 0.000 0.298 144 G HA3 -0.327 3.634 3.960 0.001 0.000 0.298 144 G C -0.002 174.870 174.900 -0.047 0.000 1.195 144 G CA 0.430 45.498 45.100 -0.052 0.000 0.989 144 G HN 0.744 nan 8.290 nan 0.000 0.551 145 D N 2.038 122.407 120.400 -0.051 0.000 2.340 145 D HA 0.432 5.072 4.640 0.001 0.000 0.220 145 D C 1.441 177.710 176.300 -0.052 0.000 1.039 145 D CA 0.897 54.870 54.000 -0.046 0.000 0.866 145 D CB -0.222 40.552 40.800 -0.042 0.000 0.913 145 D HN 0.868 nan 8.370 nan 0.000 0.523 146 A N 1.159 123.941 122.820 -0.063 0.000 2.520 146 A HA 0.393 4.714 4.320 0.001 0.000 0.245 146 A C 0.802 178.343 177.584 -0.072 0.000 1.072 146 A CA 0.136 52.125 52.037 -0.079 0.000 0.761 146 A CB -0.027 18.917 19.000 -0.093 0.000 1.004 146 A HN 0.163 nan 8.150 nan 0.000 0.499 147 T N -0.375 114.131 114.554 -0.080 0.000 2.906 147 T HA 0.796 5.146 4.350 0.001 0.000 0.295 147 T C -0.238 174.413 174.700 -0.083 0.000 1.061 147 T CA -0.076 61.986 62.100 -0.062 0.000 1.000 147 T CB 1.599 70.444 68.868 -0.037 0.000 1.103 147 T HN 1.115 nan 8.240 nan 0.000 0.486 148 T N -2.141 112.384 114.554 -0.048 0.000 2.942 148 T HA 0.758 5.108 4.350 0.001 0.000 0.289 148 T C 1.139 175.862 174.700 0.039 0.000 1.044 148 T CA -0.104 61.983 62.100 -0.022 0.000 1.023 148 T CB 1.166 70.055 68.868 0.035 0.000 1.123 148 T HN 2.022 nan 8.240 nan 0.000 0.512 149 G N 0.861 109.718 108.800 0.095 0.000 2.279 149 G HA2 -0.230 3.731 3.960 0.001 0.000 0.223 149 G HA3 -0.230 3.731 3.960 0.001 0.000 0.223 149 G C 0.281 175.224 174.900 0.073 0.000 1.015 149 G CA -0.045 45.110 45.100 0.091 0.000 0.621 149 G HN 1.132 nan 8.290 nan 0.000 0.506 150 T N 1.845 116.429 114.554 0.051 0.000 2.751 150 T HA 0.440 4.790 4.350 0.001 0.000 0.290 150 T C 0.526 175.264 174.700 0.064 0.000 0.919 150 T CA 0.868 62.995 62.100 0.045 0.000 1.136 150 T CB 0.526 69.411 68.868 0.028 0.000 0.875 150 T HN 0.498 nan 8.240 nan 0.000 0.532 151 D N 2.084 122.524 120.400 0.067 0.000 3.012 151 D HA -0.151 4.489 4.640 0.001 0.000 0.222 151 D C 1.165 177.529 176.300 0.107 0.000 1.167 151 D CA 1.380 55.426 54.000 0.076 0.000 0.854 151 D CB -1.349 39.493 40.800 0.071 0.000 1.107 151 D HN 1.111 nan 8.370 nan 0.000 0.421 152 G N -1.103 107.771 108.800 0.124 0.000 2.179 152 G HA2 -0.352 3.609 3.960 0.001 0.000 0.257 152 G HA3 -0.352 3.609 3.960 0.001 0.000 0.257 152 G C 0.138 175.210 174.900 0.287 0.000 1.010 152 G CA 0.359 45.565 45.100 0.177 0.000 0.736 152 G HN 0.455 nan 8.290 nan 0.000 0.513 153 N N -0.904 117.928 118.700 0.220 0.000 2.471 153 N HA 0.691 5.431 4.740 0.001 0.000 0.288 153 N C -0.554 174.944 175.510 -0.020 0.000 1.220 153 N CA -0.765 52.408 53.050 0.205 0.000 0.893 153 N CB 1.589 40.145 38.487 0.115 0.000 1.256 153 N HN 0.283 nan 8.380 nan 0.000 0.534 154 L N 1.040 122.064 121.223 -0.332 0.000 2.280 154 L HA 0.365 4.705 4.340 0.001 0.000 0.287 154 L C -0.540 176.171 176.870 -0.265 0.000 1.023 154 L CA -0.214 54.295 54.840 -0.551 0.000 0.819 154 L CB 0.554 41.891 42.059 -1.204 0.000 1.212 154 L HN 0.291 nan 8.230 nan 0.000 0.420 155 E N 6.078 126.178 120.200 -0.166 0.000 2.046 155 E HA 0.176 4.527 4.350 0.001 0.000 0.279 155 E C 0.810 177.345 176.600 -0.108 0.000 0.989 155 E CA -0.137 56.206 56.400 -0.094 0.000 0.798 155 E CB 1.493 31.163 29.700 -0.050 0.000 1.086 155 E HN 0.781 nan 8.360 nan 0.000 0.399 156 L N 1.484 122.642 121.223 -0.108 0.000 2.141 156 L HA -0.092 4.249 4.340 0.001 0.000 0.209 156 L C 1.293 178.118 176.870 -0.076 0.000 1.094 156 L CA 1.133 55.907 54.840 -0.111 0.000 0.763 156 L CB -0.185 41.800 42.059 -0.123 0.000 0.908 156 L HN 0.391 nan 8.230 nan 0.000 0.437 157 T N -3.271 111.253 114.554 -0.050 0.000 2.924 157 T HA 0.400 4.750 4.350 0.001 0.000 0.291 157 T C -0.163 174.521 174.700 -0.026 0.000 1.045 157 T CA -0.923 61.155 62.100 -0.037 0.000 1.015 157 T CB 2.107 70.961 68.868 -0.024 0.000 1.103 157 T HN -0.071 nan 8.240 nan 0.000 0.496 158 R N 0.591 121.077 120.500 -0.023 0.000 2.502 158 R HA 0.410 4.750 4.340 0.001 0.000 0.292 158 R C -1.051 175.245 176.300 -0.007 0.000 0.998 158 R CA 0.094 56.184 56.100 -0.017 0.000 1.056 158 R CB -0.126 30.163 30.300 -0.018 0.000 0.939 158 R HN 0.532 nan 8.270 nan 0.000 0.411 159 V N 4.445 124.357 119.914 -0.004 0.000 2.483 159 V HA 0.211 4.332 4.120 0.001 0.000 0.297 159 V C -0.159 175.937 176.094 0.003 0.000 1.027 159 V CA -0.745 61.558 62.300 0.005 0.000 0.855 159 V CB 1.874 33.703 31.823 0.010 0.000 0.995 159 V HN 1.004 nan 8.190 nan 0.000 0.424 160 S N 3.152 118.854 115.700 0.004 0.000 2.614 160 S HA 0.253 4.724 4.470 0.001 0.000 0.265 160 S C 1.426 176.029 174.600 0.006 0.000 1.303 160 S CA 0.057 58.259 58.200 0.003 0.000 1.000 160 S CB 1.283 64.484 63.200 0.002 0.000 0.935 160 S HN 0.699 nan 8.310 nan 0.000 0.551 161 S N 2.147 117.850 115.700 0.006 0.000 2.406 161 S HA -0.318 4.152 4.470 0.001 0.000 0.242 161 S C 1.507 176.113 174.600 0.011 0.000 1.079 161 S CA 2.204 60.408 58.200 0.008 0.000 1.133 161 S CB -1.329 61.874 63.200 0.006 0.000 1.005 161 S HN 0.964 nan 8.310 nan 0.000 0.443 162 N N 0.956 119.662 118.700 0.010 0.000 2.551 162 N HA 0.239 4.979 4.740 0.001 0.000 0.199 162 N C 1.016 176.535 175.510 0.015 0.000 1.277 162 N CA 0.377 53.434 53.050 0.012 0.000 0.870 162 N CB -0.156 38.337 38.487 0.010 0.000 1.028 162 N HN 0.520 nan 8.380 nan 0.000 0.452 163 G N -0.093 108.717 108.800 0.016 0.000 2.162 163 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 163 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 163 G C -0.126 174.787 174.900 0.021 0.000 0.976 163 G CA 0.163 45.276 45.100 0.021 0.000 0.655 163 G HN 0.420 nan 8.290 nan 0.000 0.533 164 S N 3.053 118.764 115.700 0.017 0.000 2.499 164 S HA 0.499 4.970 4.470 0.001 0.000 0.275 164 S C -1.595 173.015 174.600 0.017 0.000 1.257 164 S CA -0.627 57.584 58.200 0.018 0.000 1.050 164 S CB 1.743 64.950 63.200 0.013 0.000 0.937 164 S HN 0.413 nan 8.310 nan 0.000 0.490 165 P HA 0.067 nan 4.420 nan 0.000 0.268 165 P C -0.921 176.387 177.300 0.014 0.000 1.204 165 P CA -0.323 62.791 63.100 0.023 0.000 0.768 165 P CB 0.526 32.249 31.700 0.037 0.000 0.842 166 Q N 1.357 121.160 119.800 0.005 0.000 2.235 166 Q HA 0.512 4.853 4.340 0.001 0.000 0.256 166 Q C 0.779 176.774 176.000 -0.008 0.000 0.951 166 Q CA -0.497 55.303 55.803 -0.005 0.000 0.890 166 Q CB 1.750 30.482 28.738 -0.010 0.000 1.279 166 Q HN 0.553 nan 8.270 nan 0.000 0.444 167 G N 0.046 108.834 108.800 -0.019 0.000 2.580 167 G HA2 0.279 4.239 3.960 0.001 0.000 0.278 167 G HA3 0.279 4.239 3.960 0.001 0.000 0.278 167 G C -0.272 174.609 174.900 -0.032 0.000 1.212 167 G CA -0.402 44.681 45.100 -0.028 0.000 0.939 167 G HN 0.653 nan 8.290 nan 0.000 0.513 168 S N -1.557 114.121 115.700 -0.037 0.000 3.491 168 S HA -0.165 4.306 4.470 0.001 0.000 0.371 168 S C 0.424 175.003 174.600 -0.035 0.000 0.980 168 S CA 1.003 59.180 58.200 -0.038 0.000 1.204 168 S CB -1.386 61.789 63.200 -0.041 0.000 0.915 168 S HN 1.097 nan 8.310 nan 0.000 0.482 169 S N -0.384 115.297 115.700 -0.032 0.000 2.568 169 S HA 0.853 5.323 4.470 0.001 0.000 0.302 169 S C -0.645 173.930 174.600 -0.043 0.000 1.082 169 S CA -0.274 57.905 58.200 -0.035 0.000 1.009 169 S CB 2.173 65.356 63.200 -0.027 0.000 1.069 169 S HN 0.859 nan 8.310 nan 0.000 0.500 170 V N 2.478 122.361 119.914 -0.053 0.000 2.891 170 V HA 0.872 4.993 4.120 0.001 0.000 0.304 170 V C -0.324 175.724 176.094 -0.076 0.000 1.171 170 V CA 0.446 62.704 62.300 -0.070 0.000 0.943 170 V CB 1.538 33.313 31.823 -0.079 0.000 1.037 170 V HN 1.220 nan 8.190 nan 0.000 0.427 171 G N 5.538 114.284 108.800 -0.089 0.000 2.720 171 G HA2 0.788 4.748 3.960 0.001 0.000 0.295 171 G HA3 0.788 4.748 3.960 0.001 0.000 0.295 171 G C -1.770 173.069 174.900 -0.101 0.000 1.437 171 G CA -0.880 44.168 45.100 -0.088 0.000 0.886 171 G HN 0.787 nan 8.290 nan 0.000 0.509 172 R N -0.443 120.008 120.500 -0.081 0.000 2.740 172 R HA 0.786 5.126 4.340 0.001 0.000 0.273 172 R C -1.116 175.168 176.300 -0.027 0.000 0.998 172 R CA -0.989 55.086 56.100 -0.042 0.000 0.900 172 R CB 2.652 32.954 30.300 0.002 0.000 1.223 172 R HN 0.825 nan 8.270 nan 0.000 0.466 173 A N 2.595 125.395 122.820 -0.033 0.000 2.359 173 A HA 0.676 4.996 4.320 0.001 0.000 0.303 173 A C -1.310 176.309 177.584 0.058 0.000 1.066 173 A CA -0.605 51.421 52.037 -0.019 0.000 0.730 173 A CB 0.891 19.835 19.000 -0.093 0.000 1.211 173 A HN 0.421 nan 8.150 nan 0.000 0.439 174 L N 1.857 123.150 121.223 0.117 0.000 2.362 174 L HA 0.568 4.909 4.340 0.001 0.000 0.271 174 L C -0.247 176.744 176.870 0.202 0.000 1.002 174 L CA -0.390 54.534 54.840 0.139 0.000 0.818 174 L CB 1.501 43.583 42.059 0.038 0.000 1.298 174 L HN 0.700 nan 8.230 nan 0.000 0.420 175 F N 0.934 120.903 119.950 0.031 0.000 2.529 175 F HA 0.050 4.578 4.527 0.001 0.000 0.365 175 F C 1.104 176.882 175.800 -0.038 0.000 1.102 175 F CA 0.123 58.020 58.000 -0.171 0.000 1.271 175 F CB 0.503 39.170 39.000 -0.554 0.000 1.120 175 F HN 0.503 nan 8.300 nan 0.000 0.579 176 Y N 4.481 124.256 120.300 -0.874 0.000 2.128 176 Y HA -0.037 4.514 4.550 0.001 0.000 0.284 176 Y C 1.290 176.954 175.900 -0.393 0.000 1.154 176 Y CA 1.538 59.294 58.100 -0.573 0.000 1.149 176 Y CB -0.634 37.468 38.460 -0.598 0.000 0.976 176 Y HN 0.580 nan 8.280 nan 0.000 0.505 177 A N 1.282 123.884 122.820 -0.365 0.000 2.440 177 A HA 0.324 4.644 4.320 0.001 0.000 0.251 177 A C -2.368 175.296 177.584 0.134 0.000 1.089 177 A CA -1.329 50.702 52.037 -0.011 0.000 0.779 177 A CB -0.533 18.615 19.000 0.246 0.000 1.022 177 A HN 0.211 nan 8.150 nan 0.000 0.492 178 P HA 0.234 nan 4.420 nan 0.000 0.268 178 P C -0.765 176.818 177.300 0.471 0.000 1.208 178 P CA -0.029 63.213 63.100 0.237 0.000 0.777 178 P CB 0.556 32.326 31.700 0.115 0.000 0.875 179 V N 2.286 122.482 119.914 0.471 0.000 2.555 179 V HA 0.232 4.352 4.120 0.001 0.000 0.302 179 V C -0.068 176.180 176.094 0.257 0.000 1.038 179 V CA -0.490 62.048 62.300 0.396 0.000 0.887 179 V CB 1.258 33.251 31.823 0.284 0.000 0.991 179 V HN 0.574 nan 8.190 nan 0.000 0.434 180 H N 4.734 123.680 119.070 -0.207 0.000 2.640 180 H HA 0.407 4.964 4.556 0.001 0.000 0.297 180 H C 0.777 175.947 175.328 -0.264 0.000 1.073 180 H CA -0.582 55.004 56.048 -0.770 0.000 1.305 180 H CB 1.135 30.238 29.762 -1.099 0.000 1.404 180 H HN 0.771 nan 8.280 nan 0.000 0.459 181 I N 1.646 122.194 120.570 -0.037 0.000 4.018 181 I HA 0.317 4.488 4.170 0.001 0.000 0.337 181 I C -0.350 175.817 176.117 0.085 0.000 1.327 181 I CA -0.350 60.995 61.300 0.074 0.000 1.100 181 I CB 0.413 38.528 38.000 0.191 0.000 1.025 181 I HN 0.340 nan 8.210 nan 0.000 0.396 182 W N 1.494 122.643 121.300 -0.251 0.000 3.296 182 W HA 0.643 5.303 4.660 0.000 0.000 0.314 182 W C -1.732 174.557 176.519 -0.384 0.000 1.238 182 W CA -0.390 56.835 57.345 -0.199 0.000 1.193 182 W CB 1.386 30.811 29.460 -0.059 0.000 1.383 182 W HN -0.117 nan 8.180 nan 0.000 0.545 183 E N 1.641 121.035 120.200 -1.344 0.000 2.372 183 E HA 0.180 4.531 4.350 0.001 0.000 0.279 183 E C 0.483 176.080 176.600 -1.672 0.000 0.946 183 E CA 0.222 55.898 56.400 -1.206 0.000 0.769 183 E CB 2.270 31.522 29.700 -0.748 0.000 1.230 183 E HN 0.532 nan 8.360 nan 0.000 0.442 184 S N 1.071 115.998 115.700 -1.288 0.000 2.419 184 S HA -0.161 4.310 4.470 0.001 0.000 0.233 184 S C 1.359 175.728 174.600 -0.385 0.000 1.016 184 S CA 1.576 59.331 58.200 -0.742 0.000 0.974 184 S CB -0.254 62.834 63.200 -0.187 0.000 0.786 184 S HN 0.406 nan 8.310 nan 0.000 0.492 185 S N 0.725 116.228 115.700 -0.328 0.000 2.582 185 S HA 0.669 5.139 4.470 0.001 0.000 0.234 185 S C 0.426 174.903 174.600 -0.205 0.000 0.961 185 S CA -0.254 57.829 58.200 -0.195 0.000 0.953 185 S CB -0.092 63.035 63.200 -0.121 0.000 0.800 185 S HN 0.660 nan 8.310 nan 0.000 0.471 186 A N 1.561 124.193 122.820 -0.313 0.000 2.409 186 A HA 0.562 4.883 4.320 0.001 0.000 0.262 186 A C 1.230 178.718 177.584 -0.160 0.000 1.113 186 A CA -0.255 51.633 52.037 -0.247 0.000 0.790 186 A CB 0.375 19.180 19.000 -0.325 0.000 1.046 186 A HN 0.974 nan 8.150 nan 0.000 0.496 187 V N 1.348 121.198 119.914 -0.106 0.000 2.992 187 V HA 0.351 4.472 4.120 0.001 0.000 0.250 187 V C 0.637 176.696 176.094 -0.059 0.000 1.090 187 V CA 0.955 63.215 62.300 -0.068 0.000 1.101 187 V CB -0.504 31.287 31.823 -0.054 0.000 0.743 187 V HN 1.099 nan 8.190 nan 0.000 0.468 188 V N 0.112 119.985 119.914 -0.069 0.000 2.852 188 V HA 0.866 4.987 4.120 0.001 0.000 0.300 188 V C -0.910 175.149 176.094 -0.059 0.000 1.205 188 V CA 0.103 62.367 62.300 -0.061 0.000 0.940 188 V CB 1.459 33.242 31.823 -0.067 0.000 1.047 188 V HN 0.806 nan 8.190 nan 0.000 0.429 189 A N 4.887 127.690 122.820 -0.028 0.000 2.355 189 A HA 1.032 5.353 4.320 0.001 0.000 0.317 189 A C -0.226 177.380 177.584 0.037 0.000 1.094 189 A CA 0.113 52.160 52.037 0.016 0.000 0.764 189 A CB 1.858 20.907 19.000 0.082 0.000 1.230 189 A HN 1.974 nan 8.150 nan 0.000 0.448 190 S N 0.484 116.214 115.700 0.050 0.000 2.607 190 S HA 0.922 5.392 4.470 0.001 0.000 0.273 190 S C -0.800 173.863 174.600 0.106 0.000 1.148 190 S CA -0.629 57.574 58.200 0.005 0.000 0.833 190 S CB 1.369 64.508 63.200 -0.101 0.000 1.130 190 S HN 1.849 nan 8.310 nan 0.000 0.470 191 F N -1.313 118.655 119.950 0.030 0.000 2.686 191 F HA 0.905 5.433 4.527 0.001 0.000 0.311 191 F C -1.383 174.355 175.800 -0.103 0.000 1.128 191 F CA -0.892 57.034 58.000 -0.122 0.000 0.946 191 F CB 1.190 40.181 39.000 -0.016 0.000 1.336 191 F HN 0.929 nan 8.300 nan 0.000 0.457 192 E N 1.589 121.816 120.200 0.045 0.000 2.321 192 E HA 0.808 5.158 4.350 0.001 0.000 0.278 192 E C -2.022 174.597 176.600 0.031 0.000 0.902 192 E CA -1.319 55.110 56.400 0.049 0.000 0.758 192 E CB 2.185 31.853 29.700 -0.053 0.000 1.213 192 E HN 1.168 nan 8.360 nan 0.000 0.426 193 A N 2.068 124.964 122.820 0.126 0.000 2.435 193 A HA 0.838 5.158 4.320 0.001 0.000 0.304 193 A C -0.862 176.801 177.584 0.130 0.000 1.064 193 A CA -0.649 51.460 52.037 0.120 0.000 0.727 193 A CB 2.282 21.180 19.000 -0.171 0.000 1.284 193 A HN 0.527 nan 8.150 nan 0.000 0.415 194 T N 1.601 116.304 114.554 0.248 0.000 2.952 194 T HA 0.693 5.043 4.350 0.001 0.000 0.305 194 T C -1.213 173.723 174.700 0.394 0.000 1.064 194 T CA -0.180 62.021 62.100 0.168 0.000 1.008 194 T CB 0.863 69.827 68.868 0.160 0.000 1.078 194 T HN 1.096 nan 8.240 nan 0.000 0.459 195 F N -0.581 119.440 119.950 0.118 0.000 2.619 195 F HA 0.804 5.331 4.527 0.001 0.000 0.308 195 F C -0.322 175.584 175.800 0.177 0.000 1.097 195 F CA -1.146 56.988 58.000 0.224 0.000 0.953 195 F CB 1.023 40.121 39.000 0.163 0.000 1.287 195 F HN 0.529 nan 8.300 nan 0.000 0.446 196 T N 0.556 115.310 114.554 0.333 0.000 2.855 196 T HA 0.840 5.190 4.350 0.001 0.000 0.281 196 T C -0.983 173.904 174.700 0.312 0.000 1.007 196 T CA -0.559 61.605 62.100 0.107 0.000 1.009 196 T CB 1.661 70.554 68.868 0.041 0.000 0.983 196 T HN 0.960 nan 8.240 nan 0.000 0.455 197 F N 0.420 120.460 119.950 0.150 0.000 2.629 197 F HA 0.824 5.351 4.527 0.001 0.000 0.316 197 F C -1.738 174.168 175.800 0.176 0.000 1.081 197 F CA -1.898 56.223 58.000 0.202 0.000 0.954 197 F CB 1.748 40.916 39.000 0.280 0.000 1.337 197 F HN 0.671 nan 8.300 nan 0.000 0.474 198 L N 3.324 124.742 121.223 0.325 0.000 2.457 198 L HA 0.556 4.896 4.340 0.001 0.000 0.266 198 L C -1.641 175.415 176.870 0.310 0.000 0.979 198 L CA -0.499 54.485 54.840 0.240 0.000 0.857 198 L CB 1.412 43.557 42.059 0.144 0.000 1.213 198 L HN 0.714 nan 8.230 nan 0.000 0.418 199 I N 5.019 125.820 120.570 0.386 0.000 2.321 199 I HA 0.374 4.545 4.170 0.001 0.000 0.291 199 I C -0.287 175.946 176.117 0.193 0.000 0.998 199 I CA -0.283 61.199 61.300 0.303 0.000 1.227 199 I CB 1.527 39.751 38.000 0.372 0.000 1.368 199 I HN 0.448 nan 8.210 nan 0.000 0.466 200 K N 4.475 124.956 120.400 0.135 0.000 2.443 200 K HA 0.587 4.908 4.320 0.001 0.000 0.252 200 K C -1.345 175.300 176.600 0.076 0.000 0.933 200 K CA -0.408 55.932 56.287 0.089 0.000 0.792 200 K CB 2.148 34.693 32.500 0.075 0.000 1.185 200 K HN 0.535 nan 8.250 nan 0.000 0.425 201 S N 3.189 118.924 115.700 0.060 0.000 2.536 201 S HA 0.468 4.939 4.470 0.001 0.000 0.287 201 S C -1.989 172.637 174.600 0.044 0.000 1.101 201 S CA -1.615 56.622 58.200 0.062 0.000 0.950 201 S CB 1.390 64.638 63.200 0.080 0.000 1.056 201 S HN 0.577 nan 8.310 nan 0.000 0.481 202 P HA 0.051 nan 4.420 nan 0.000 0.223 202 P C -0.376 176.944 177.300 0.035 0.000 1.151 202 P CA 0.722 63.842 63.100 0.032 0.000 0.787 202 P CB -0.038 31.681 31.700 0.031 0.000 0.788 203 D N -0.479 119.955 120.400 0.058 0.000 2.340 203 D HA 0.143 4.783 4.640 0.001 0.000 0.251 203 D C 1.073 177.385 176.300 0.019 0.000 1.080 203 D CA -0.459 53.584 54.000 0.072 0.000 0.971 203 D CB 1.281 42.179 40.800 0.163 0.000 1.137 203 D HN -0.114 nan 8.370 nan 0.000 0.475 204 S N -0.474 115.196 115.700 -0.048 0.000 2.481 204 S HA -0.072 4.398 4.470 0.001 0.000 0.231 204 S C 0.458 174.820 174.600 -0.398 0.000 0.996 204 S CA 0.574 58.629 58.200 -0.242 0.000 0.942 204 S CB -0.066 62.913 63.200 -0.369 0.000 0.768 204 S HN 0.370 nan 8.310 nan 0.000 0.520 205 H N 1.368 120.491 119.070 0.089 0.000 2.645 205 H HA 0.324 4.881 4.556 0.001 0.000 0.257 205 H C -2.779 172.637 175.328 0.147 0.000 1.269 205 H CA -2.251 53.822 56.048 0.040 0.000 1.409 205 H CB 0.506 30.207 29.762 -0.101 0.000 1.434 205 H HN 0.246 nan 8.280 nan 0.000 0.505 206 P HA 0.369 nan 4.420 nan 0.000 0.272 206 P C -0.512 176.943 177.300 0.258 0.000 1.230 206 P CA -0.297 62.922 63.100 0.199 0.000 0.788 206 P CB 1.694 33.467 31.700 0.121 0.000 0.949 207 A N 0.858 123.805 122.820 0.211 0.000 2.608 207 A HA 0.410 4.731 4.320 0.001 0.000 0.292 207 A C -0.142 177.509 177.584 0.111 0.000 1.066 207 A CA -0.463 51.678 52.037 0.172 0.000 0.676 207 A CB 0.795 19.815 19.000 0.033 0.000 1.277 207 A HN 0.484 nan 8.150 nan 0.000 0.413 208 D N -0.187 120.264 120.400 0.084 0.000 2.454 208 D HA 0.407 5.047 4.640 0.001 0.000 0.219 208 D C 0.746 177.111 176.300 0.109 0.000 1.081 208 D CA 1.472 55.529 54.000 0.094 0.000 0.867 208 D CB 1.404 42.230 40.800 0.045 0.000 1.054 208 D HN 1.317 nan 8.370 nan 0.000 0.500 209 G N 0.639 109.492 108.800 0.088 0.000 2.369 209 G HA2 0.156 4.116 3.960 0.001 0.000 0.307 209 G HA3 0.156 4.116 3.960 0.001 0.000 0.307 209 G C -1.724 173.189 174.900 0.021 0.000 1.327 209 G CA -0.894 44.255 45.100 0.083 0.000 0.963 209 G HN 0.017 nan 8.290 nan 0.000 0.590 210 I N 0.340 120.899 120.570 -0.017 0.000 2.689 210 I HA 0.754 4.925 4.170 0.001 0.000 0.299 210 I C 0.325 176.396 176.117 -0.076 0.000 1.059 210 I CA -0.974 60.281 61.300 -0.076 0.000 1.055 210 I CB 2.176 40.112 38.000 -0.108 0.000 1.243 210 I HN 1.098 nan 8.210 nan 0.000 0.425 211 A N 4.476 127.242 122.820 -0.090 0.000 2.486 211 A HA 0.677 4.997 4.320 0.001 0.000 0.300 211 A C -1.503 176.068 177.584 -0.021 0.000 1.048 211 A CA -0.402 51.627 52.037 -0.013 0.000 0.696 211 A CB 1.425 20.420 19.000 -0.007 0.000 1.278 211 A HN 0.548 nan 8.150 nan 0.000 0.405 212 F N 3.356 123.272 119.950 -0.056 0.000 2.408 212 F HA 0.747 5.275 4.527 0.001 0.000 0.344 212 F C -0.779 175.076 175.800 0.091 0.000 1.112 212 F CA -1.314 56.620 58.000 -0.110 0.000 1.096 212 F CB 0.618 39.659 39.000 0.069 0.000 1.129 212 F HN 0.581 nan 8.300 nan 0.000 0.486 213 F N 5.172 124.503 119.950 -1.031 0.000 2.629 213 F HA 0.829 5.356 4.527 0.001 0.000 0.316 213 F C -1.945 173.375 175.800 -0.800 0.000 1.081 213 F CA -1.763 55.809 58.000 -0.713 0.000 0.954 213 F CB 1.158 39.907 39.000 -0.419 0.000 1.337 213 F HN 0.273 nan 8.300 nan 0.000 0.474 214 I N 2.210 122.563 120.570 -0.361 0.000 2.498 214 I HA 0.654 4.824 4.170 0.001 0.000 0.290 214 I C -0.689 175.417 176.117 -0.020 0.000 1.032 214 I CA -0.540 60.569 61.300 -0.318 0.000 1.073 214 I CB 2.253 40.117 38.000 -0.227 0.000 1.251 214 I HN 0.932 nan 8.210 nan 0.000 0.426 215 S N 3.693 119.396 115.700 0.005 0.000 2.705 215 S HA 0.502 4.972 4.470 0.001 0.000 0.280 215 S C -1.046 173.588 174.600 0.057 0.000 1.174 215 S CA -1.141 57.112 58.200 0.089 0.000 0.823 215 S CB 1.437 64.758 63.200 0.201 0.000 1.162 215 S HN 0.643 nan 8.310 nan 0.000 0.487 216 N N 0.874 119.608 118.700 0.057 0.000 2.416 216 N HA 0.065 4.806 4.740 0.001 0.000 0.246 216 N C 1.687 177.225 175.510 0.046 0.000 1.260 216 N CA 0.036 53.119 53.050 0.055 0.000 0.897 216 N CB 0.177 38.688 38.487 0.039 0.000 1.110 216 N HN 0.906 nan 8.380 nan 0.000 0.439 217 I N -2.056 118.542 120.570 0.047 0.000 2.315 217 I HA -0.244 3.927 4.170 0.001 0.000 0.251 217 I C 0.839 176.944 176.117 -0.019 0.000 1.125 217 I CA 1.621 62.928 61.300 0.012 0.000 1.392 217 I CB -0.442 37.556 38.000 -0.003 0.000 1.065 217 I HN 0.460 nan 8.210 nan 0.000 0.424 218 D N 1.192 121.583 120.400 -0.016 0.000 2.358 218 D HA 0.053 4.693 4.640 0.001 0.000 0.224 218 D C 0.714 177.003 176.300 -0.019 0.000 1.123 218 D CA -0.158 53.825 54.000 -0.029 0.000 0.833 218 D CB -0.098 40.683 40.800 -0.032 0.000 0.946 218 D HN 0.286 nan 8.370 nan 0.000 0.505 219 S N 0.474 116.173 115.700 -0.000 0.000 2.560 219 S HA 0.273 4.744 4.470 0.001 0.000 0.284 219 S C 0.180 174.764 174.600 -0.026 0.000 1.327 219 S CA -0.268 57.927 58.200 -0.008 0.000 1.055 219 S CB 0.305 63.526 63.200 0.035 0.000 0.868 219 S HN 0.456 nan 8.310 nan 0.000 0.506 220 S N 4.266 119.929 115.700 -0.061 0.000 2.632 220 S HA 0.590 5.061 4.470 0.001 0.000 0.289 220 S C -0.421 174.109 174.600 -0.118 0.000 1.115 220 S CA -1.056 57.102 58.200 -0.071 0.000 0.889 220 S CB 0.619 63.786 63.200 -0.056 0.000 1.116 220 S HN 0.681 nan 8.310 nan 0.000 0.486 221 I N 2.361 122.858 120.570 -0.122 0.000 2.668 221 I HA 0.181 4.351 4.170 0.001 0.000 0.285 221 I C -2.137 173.907 176.117 -0.123 0.000 1.168 221 I CA -1.451 59.757 61.300 -0.154 0.000 1.424 221 I CB -0.020 37.902 38.000 -0.130 0.000 1.377 221 I HN 0.456 nan 8.210 nan 0.000 0.560 222 P HA 0.057 nan 4.420 nan 0.000 0.268 222 P C -0.707 176.551 177.300 -0.071 0.000 1.205 222 P CA -0.224 62.821 63.100 -0.092 0.000 0.771 222 P CB 0.413 32.058 31.700 -0.092 0.000 0.858 223 S N 1.757 117.426 115.700 -0.051 0.000 2.537 223 S HA 0.345 4.816 4.470 0.001 0.000 0.286 223 S C 1.422 176.000 174.600 -0.036 0.000 1.299 223 S CA 0.543 58.718 58.200 -0.041 0.000 1.067 223 S CB -0.349 62.832 63.200 -0.032 0.000 0.864 223 S HN 0.951 nan 8.310 nan 0.000 0.494 224 G N 2.123 110.901 108.800 -0.036 0.000 2.176 224 G HA2 -0.296 3.664 3.960 0.001 0.000 0.252 224 G HA3 -0.296 3.664 3.960 0.001 0.000 0.252 224 G C 0.426 175.308 174.900 -0.029 0.000 1.024 224 G CA 0.244 45.326 45.100 -0.030 0.000 0.755 224 G HN 1.193 nan 8.290 nan 0.000 0.507 225 S N -0.469 115.204 115.700 -0.044 0.000 2.618 225 S HA 0.446 4.916 4.470 0.001 0.000 0.242 225 S C 1.097 175.668 174.600 -0.050 0.000 0.972 225 S CA 0.683 58.856 58.200 -0.045 0.000 1.004 225 S CB 0.081 63.232 63.200 -0.082 0.000 0.778 225 S HN 1.276 nan 8.310 nan 0.000 0.459 226 T N -1.413 113.115 114.554 -0.043 0.000 2.698 226 T HA 0.627 4.978 4.350 0.001 0.000 0.295 226 T C 1.335 176.018 174.700 -0.029 0.000 1.007 226 T CA -0.005 62.070 62.100 -0.042 0.000 0.980 226 T CB -0.106 68.738 68.868 -0.040 0.000 1.036 226 T HN 1.173 nan 8.240 nan 0.000 0.526 227 G N 1.695 110.478 108.800 -0.029 0.000 2.583 227 G HA2 -0.405 3.555 3.960 0.001 0.000 0.292 227 G HA3 -0.405 3.555 3.960 0.001 0.000 0.292 227 G C 0.860 175.758 174.900 -0.003 0.000 1.203 227 G CA 0.991 46.076 45.100 -0.026 0.000 0.987 227 G HN 1.240 nan 8.290 nan 0.000 0.554 228 R N 0.680 121.184 120.500 0.006 0.000 2.249 228 R HA 0.135 4.475 4.340 0.001 0.000 0.230 228 R C 2.254 178.597 176.300 0.071 0.000 1.121 228 R CA 1.916 58.043 56.100 0.046 0.000 0.997 228 R CB -0.403 29.927 30.300 0.050 0.000 0.867 228 R HN 0.501 nan 8.270 nan 0.000 0.465 229 L N 1.141 122.401 121.223 0.060 0.000 2.591 229 L HA 0.181 4.522 4.340 0.001 0.000 0.228 229 L C 0.661 177.579 176.870 0.079 0.000 1.133 229 L CA -0.014 54.895 54.840 0.115 0.000 0.880 229 L CB -0.182 41.930 42.059 0.089 0.000 1.033 229 L HN 0.214 nan 8.230 nan 0.000 0.450 230 L N 0.436 121.669 121.223 0.016 0.000 4.137 230 L HA -0.317 4.023 4.340 0.001 0.000 0.421 230 L C 1.216 177.989 176.870 -0.163 0.000 1.162 230 L CA 0.445 55.255 54.840 -0.050 0.000 0.978 230 L CB -2.357 39.697 42.059 -0.008 0.000 1.957 230 L HN 0.573 nan 8.230 nan 0.000 0.978 231 G N -1.058 107.641 108.800 -0.170 0.000 2.153 231 G HA2 -0.327 3.634 3.960 0.001 0.000 0.252 231 G HA3 -0.327 3.634 3.960 0.001 0.000 0.252 231 G C 0.616 175.268 174.900 -0.413 0.000 0.994 231 G CA 0.586 45.540 45.100 -0.242 0.000 0.698 231 G HN 0.447 nan 8.290 nan 0.000 0.521 232 L N -2.357 118.562 121.223 -0.507 0.000 2.653 232 L HA 0.474 4.814 4.340 0.001 0.000 0.230 232 L C 0.584 176.876 176.870 -0.964 0.000 1.055 232 L CA 0.090 54.385 54.840 -0.908 0.000 0.880 232 L CB 0.215 41.470 42.059 -1.340 0.000 1.195 232 L HN 0.110 nan 8.230 nan 0.000 0.492 233 F N 0.339 120.207 119.950 -0.137 0.000 2.508 233 F HA 0.405 4.932 4.527 0.001 0.000 0.325 233 F C -1.615 174.138 175.800 -0.078 0.000 1.090 233 F CA -2.300 55.643 58.000 -0.095 0.000 0.945 233 F CB 0.600 39.557 39.000 -0.071 0.000 1.156 233 F HN -0.288 nan 8.300 nan 0.000 0.463 234 P HA 0.012 nan 4.420 nan 0.000 0.227 234 P C -0.727 176.601 177.300 0.047 0.000 1.161 234 P CA 1.019 64.146 63.100 0.044 0.000 0.788 234 P CB 0.313 32.028 31.700 0.024 0.000 0.822 235 D N -1.999 118.442 120.400 0.069 0.000 2.677 235 D HA 0.438 5.079 4.640 0.001 0.000 0.298 235 D C -0.586 175.722 176.300 0.014 0.000 1.250 235 D CA -1.000 53.019 54.000 0.031 0.000 0.888 235 D CB -0.001 40.805 40.800 0.010 0.000 1.397 235 D HN -0.161 nan 8.370 nan 0.000 0.461 236 A N -0.111 122.698 122.820 -0.017 0.000 2.532 236 A HA 0.295 4.616 4.320 0.001 0.000 0.273 236 A C -0.064 177.471 177.584 -0.082 0.000 1.342 236 A CA -0.443 51.562 52.037 -0.054 0.000 0.929 236 A CB -1.456 17.525 19.000 -0.031 0.000 1.051 236 A HN 0.454 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667