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 2yz4_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 4.312 4.320 -0.013 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 D N 0.886 121.273 120.400 -0.022 0.000 2.354 2 D HA 0.082 4.713 4.640 -0.015 0.000 0.238 2 D C 0.721 177.022 176.300 0.001 0.000 1.250 2 D CA 0.068 54.053 54.000 -0.026 0.000 0.911 2 D CB 0.569 41.324 40.800 -0.075 0.000 1.163 2 D HN -0.050 nan 8.370 nan 0.000 0.456 3 T N 1.889 116.449 114.554 0.010 0.000 2.770 3 T HA 0.376 4.762 4.350 0.060 0.000 0.283 3 T C -0.726 173.991 174.700 0.028 0.000 0.988 3 T CA -0.581 61.542 62.100 0.038 0.000 0.957 3 T CB 0.595 69.488 68.868 0.043 0.000 0.930 3 T HN -0.186 nan 8.240 nan 0.000 0.443 4 I N 6.540 127.143 120.570 0.054 0.000 2.498 4 I HA 0.445 4.625 4.170 0.015 0.000 0.290 4 I C -0.522 175.668 176.117 0.121 0.000 1.032 4 I CA -1.178 60.134 61.300 0.021 0.000 1.073 4 I CB 1.270 39.125 38.000 -0.241 0.000 1.251 4 I HN 0.214 nan 8.210 nan 0.000 0.426 5 V N 6.547 126.520 119.914 0.099 0.000 2.495 5 V HA 0.641 4.862 4.120 0.169 0.000 0.298 5 V C 0.440 176.610 176.094 0.126 0.000 1.031 5 V CA -1.202 61.176 62.300 0.130 0.000 0.871 5 V CB 0.523 32.410 31.823 0.107 0.000 0.988 5 V HN 0.221 nan 8.190 nan 0.000 0.432 6 A N 6.247 129.170 122.820 0.172 0.000 2.587 6 A HA 0.639 5.043 4.320 0.140 0.000 0.293 6 A C -0.944 176.768 177.584 0.214 0.000 1.087 6 A CA -0.645 51.494 52.037 0.170 0.000 0.692 6 A CB 1.774 20.852 19.000 0.130 0.000 1.291 6 A HN 0.292 nan 8.150 nan 0.000 0.407 7 V N 2.969 123.039 119.914 0.260 0.000 2.347 7 V HA 0.560 4.788 4.120 0.181 0.000 0.280 7 V C 0.358 176.543 176.094 0.151 0.000 1.021 7 V CA -0.700 61.736 62.300 0.226 0.000 0.847 7 V CB 0.531 32.528 31.823 0.290 0.000 0.990 7 V HN 0.187 nan 8.190 nan 0.000 0.444 8 E N 7.682 127.930 120.200 0.081 0.000 2.191 8 E HA 0.288 4.647 4.350 0.016 0.000 0.278 8 E C -0.091 176.447 176.600 -0.105 0.000 0.972 8 E CA -0.693 55.715 56.400 0.013 0.000 0.804 8 E CB 0.937 30.660 29.700 0.039 0.000 1.110 8 E HN 0.128 nan 8.360 nan 0.000 0.394 9 L N 4.718 125.829 121.223 -0.187 0.000 2.321 9 L HA 0.272 4.277 4.340 -0.557 0.000 0.272 9 L C -0.147 176.681 176.870 -0.071 0.000 1.050 9 L CA -0.840 53.753 54.840 -0.411 0.000 0.893 9 L CB -0.300 41.316 42.059 -0.737 0.000 1.272 9 L HN 0.387 nan 8.230 nan 0.000 0.435 10 D N 2.037 122.392 120.400 -0.075 0.000 2.396 10 D HA 0.346 4.985 4.640 -0.002 0.000 0.225 10 D C 1.568 177.891 176.300 0.039 0.000 1.121 10 D CA -0.395 53.535 54.000 -0.116 0.000 0.853 10 D CB 1.250 41.761 40.800 -0.483 0.000 1.043 10 D HN 0.065 nan 8.370 nan 0.000 0.500 11 T N 2.305 116.964 114.554 0.175 0.000 3.081 11 T HA -0.102 4.335 4.350 0.146 0.000 0.255 11 T C -0.009 174.779 174.700 0.146 0.000 1.113 11 T CA 0.476 62.678 62.100 0.169 0.000 1.082 11 T CB 0.289 69.262 68.868 0.174 0.000 0.939 11 T HN -0.079 nan 8.240 nan 0.000 0.506 12 Y N 2.934 123.260 120.300 0.043 0.000 2.361 12 Y HA 0.168 4.720 4.550 0.002 0.000 0.337 12 Y C -2.941 172.994 175.900 0.058 0.000 0.965 12 Y CA -3.408 54.702 58.100 0.015 0.000 1.091 12 Y CB 2.586 41.027 38.460 -0.032 0.000 1.182 12 Y HN -0.677 nan 8.280 nan 0.000 0.450 13 P HA 0.231 4.823 4.420 0.111 -0.106 0.286 13 P C -1.150 176.155 177.300 0.009 0.000 1.321 13 P CA -0.217 62.836 63.100 -0.078 0.000 0.790 13 P CB -0.145 31.433 31.700 -0.204 0.000 0.897 14 N N 5.295 124.076 118.700 0.135 0.000 2.699 14 N HA 0.222 5.060 4.740 0.165 0.000 0.232 14 N C 0.905 176.427 175.510 0.021 0.000 1.027 14 N CA -0.591 52.535 53.050 0.126 0.000 0.920 14 N CB 0.611 39.181 38.487 0.138 0.000 1.148 14 N HN -0.112 nan 8.380 nan 0.000 0.509 15 T N 1.589 116.133 114.554 -0.016 0.000 2.951 15 T HA -0.051 4.243 4.350 -0.094 0.000 0.268 15 T C 1.267 175.940 174.700 -0.045 0.000 1.073 15 T CA 0.047 62.111 62.100 -0.061 0.000 1.134 15 T CB 0.117 68.939 68.868 -0.076 0.000 0.884 15 T HN 0.201 nan 8.240 nan 0.000 0.479 16 D N 2.125 122.513 120.400 -0.020 0.000 2.371 16 D HA -0.072 4.551 4.640 -0.028 0.000 0.221 16 D C 1.616 177.900 176.300 -0.027 0.000 0.986 16 D CA 0.093 54.080 54.000 -0.021 0.000 0.899 16 D CB -0.366 40.428 40.800 -0.010 0.000 0.902 16 D HN 0.430 nan 8.370 nan 0.000 0.530 17 I N -1.607 118.946 120.570 -0.028 0.000 3.877 17 I HA 0.341 4.484 4.170 -0.046 0.000 0.332 17 I C 0.574 176.656 176.117 -0.059 0.000 1.525 17 I CA -0.389 60.887 61.300 -0.040 0.000 1.146 17 I CB 0.015 37.998 38.000 -0.028 0.000 1.137 17 I HN -0.611 nan 8.210 nan 0.000 0.424 18 G N 0.901 109.658 108.800 -0.071 0.000 2.175 18 G HA2 -0.224 3.680 3.960 -0.094 0.000 0.244 18 G HA3 -0.224 3.678 3.960 -0.097 0.000 0.244 18 G C -0.427 174.381 174.900 -0.153 0.000 0.982 18 G CA -0.524 44.516 45.100 -0.100 0.000 0.641 18 G HN 0.187 nan 8.290 nan 0.000 0.527 19 D N 2.694 123.002 120.400 -0.154 0.000 2.423 19 D HA 0.197 4.579 4.640 -0.430 0.000 0.238 19 D C -1.293 174.764 176.300 -0.406 0.000 1.142 19 D CA -1.586 52.230 54.000 -0.307 0.000 0.884 19 D CB 0.384 41.105 40.800 -0.131 0.000 1.199 19 D HN 0.097 nan 8.370 nan 0.000 0.438 20 P HA 0.010 4.130 4.420 -0.500 0.000 0.273 20 P C 0.511 177.389 177.300 -0.704 0.000 1.250 20 P CA -0.455 62.201 63.100 -0.740 0.000 0.793 20 P CB 0.714 31.764 31.700 -1.084 0.000 1.011 21 S N -0.857 114.456 115.700 -0.645 0.000 2.871 21 S HA 0.067 4.387 4.470 -0.249 0.000 0.254 21 S C -0.782 173.715 174.600 -0.171 0.000 1.088 21 S CA -0.208 57.803 58.200 -0.315 0.000 1.166 21 S CB -1.736 61.383 63.200 -0.134 0.000 0.826 21 S HN -0.056 nan 8.310 nan 0.000 0.471 22 Y N -4.196 116.112 120.300 0.012 0.000 2.677 22 Y HA 0.228 4.773 4.550 -0.009 0.000 0.334 22 Y C -3.527 172.486 175.900 0.189 0.000 1.196 22 Y CA -3.604 54.524 58.100 0.046 0.000 1.059 22 Y CB -0.345 38.142 38.460 0.044 0.000 1.315 22 Y HN -0.814 nan 8.280 nan 0.000 0.455 23 P HA 0.104 4.821 4.420 0.246 -0.150 0.267 23 P C -0.640 177.010 177.300 0.584 0.000 1.200 23 P CA -0.301 62.984 63.100 0.309 0.000 0.772 23 P CB 0.488 32.198 31.700 0.017 0.000 0.855 24 H N 2.411 121.792 119.070 0.518 0.000 3.042 24 H HA 0.385 5.268 4.556 0.545 0.000 0.346 24 H C -0.601 174.929 175.328 0.338 0.000 1.294 24 H CA -0.557 55.772 56.048 0.467 0.000 1.141 24 H CB 0.834 30.789 29.762 0.322 0.000 1.872 24 H HN -0.035 nan 8.280 nan 0.000 0.541 25 I N 1.951 122.668 120.570 0.246 0.000 2.437 25 I HA 0.669 4.804 4.170 -0.058 0.000 0.298 25 I C -0.165 176.035 176.117 0.138 0.000 0.984 25 I CA -0.957 60.350 61.300 0.012 0.000 1.214 25 I CB 1.051 38.910 38.000 -0.235 0.000 1.365 25 I HN 0.278 nan 8.210 nan 0.000 0.469 26 G N 6.215 115.076 108.800 0.101 0.000 2.660 26 G HA2 0.447 4.509 3.960 0.171 0.000 0.294 26 G HA3 0.447 4.486 3.960 0.132 0.000 0.294 26 G C -1.370 173.587 174.900 0.095 0.000 1.369 26 G CA -0.531 44.647 45.100 0.131 0.000 0.912 26 G HN 0.257 nan 8.290 nan 0.000 0.479 27 I N 2.512 123.123 120.570 0.068 0.000 2.339 27 I HA 0.475 4.719 4.170 0.124 0.000 0.290 27 I C -0.221 175.899 176.117 0.006 0.000 0.994 27 I CA -2.214 59.128 61.300 0.070 0.000 1.191 27 I CB 0.917 38.973 38.000 0.094 0.000 1.343 27 I HN 0.075 nan 8.210 nan 0.000 0.458 28 D N 7.895 128.340 120.400 0.075 0.000 2.381 28 D HA 0.343 4.966 4.640 -0.029 0.000 0.235 28 D C -0.379 175.988 176.300 0.113 0.000 1.068 28 D CA -0.336 53.706 54.000 0.070 0.000 0.832 28 D CB 1.157 42.069 40.800 0.186 0.000 1.101 28 D HN 0.091 nan 8.370 nan 0.000 0.515 29 I N 3.548 124.142 120.570 0.041 0.000 2.428 29 I HA 0.290 4.547 4.170 0.145 0.000 0.279 29 I C 0.476 176.635 176.117 0.071 0.000 1.040 29 I CA -0.903 60.453 61.300 0.094 0.000 1.171 29 I CB -0.468 37.600 38.000 0.113 0.000 1.312 29 I HN 0.241 nan 8.210 nan 0.000 0.470 30 K N 1.131 121.630 120.400 0.165 0.000 3.341 30 K HA -0.250 4.278 4.320 0.346 0.000 0.305 30 K C -0.288 176.289 176.600 -0.039 0.000 1.270 30 K CA 0.259 56.650 56.287 0.172 0.000 0.897 30 K CB -1.157 31.402 32.500 0.098 0.000 1.264 30 K HN 0.501 nan 8.250 nan 0.000 0.468 31 S N 0.500 115.960 115.700 -0.400 0.000 2.537 31 S HA 0.104 3.963 4.470 -1.019 0.000 0.271 31 S C 0.496 174.374 174.600 -1.204 0.000 1.148 31 S CA -0.533 57.161 58.200 -0.843 0.000 0.868 31 S CB 1.289 64.260 63.200 -0.383 0.000 1.115 31 S HN -0.241 nan 8.310 nan 0.000 0.461 32 V N 4.706 123.809 119.914 -1.351 0.000 2.913 32 V HA 0.025 3.870 4.120 -0.458 0.000 0.260 32 V C 0.212 176.147 176.094 -0.265 0.000 1.098 32 V CA 0.648 62.578 62.300 -0.617 0.000 1.121 32 V CB 0.049 31.695 31.823 -0.294 0.000 0.714 32 V HN 0.248 nan 8.190 nan 0.000 0.487 33 R N 1.791 122.130 120.500 -0.268 0.000 2.429 33 R HA 0.176 4.447 4.340 -0.115 0.000 0.302 33 R C -0.129 176.080 176.300 -0.152 0.000 1.268 33 R CA -0.664 55.339 56.100 -0.162 0.000 1.090 33 R CB -0.335 29.877 30.300 -0.147 0.000 1.102 33 R HN -0.258 nan 8.270 nan 0.000 0.522 34 S N 3.993 119.632 115.700 -0.102 0.000 2.558 34 S HA 0.042 4.449 4.470 -0.104 0.000 0.291 34 S C 1.650 176.153 174.600 -0.161 0.000 1.306 34 S CA -0.594 57.547 58.200 -0.098 0.000 1.056 34 S CB 0.744 63.933 63.200 -0.018 0.000 0.836 34 S HN -0.007 nan 8.310 nan 0.000 0.504 35 K N 2.919 123.155 120.400 -0.274 0.000 2.217 35 K HA 0.027 4.161 4.320 -0.311 0.000 0.202 35 K C 0.820 177.218 176.600 -0.337 0.000 1.051 35 K CA 0.137 56.150 56.287 -0.457 0.000 0.952 35 K CB 0.077 31.909 32.500 -1.114 0.000 0.736 35 K HN 0.304 nan 8.250 nan 0.000 0.453 36 K N -0.037 120.240 120.400 -0.204 0.000 2.543 36 K HA 0.153 4.464 4.320 -0.015 0.000 0.255 36 K C -1.630 174.983 176.600 0.022 0.000 0.934 36 K CA 0.037 56.299 56.287 -0.040 0.000 0.810 36 K CB 0.920 33.449 32.500 0.049 0.000 1.315 36 K HN -0.470 nan 8.250 nan 0.000 0.433 37 T N 2.197 116.787 114.554 0.060 0.000 2.901 37 T HA 0.653 5.093 4.350 0.149 0.000 0.293 37 T C -0.067 174.728 174.700 0.158 0.000 1.084 37 T CA -1.150 61.023 62.100 0.122 0.000 1.008 37 T CB 1.244 70.164 68.868 0.088 0.000 1.170 37 T HN -0.059 nan 8.240 nan 0.000 0.509 38 A N 1.553 124.506 122.820 0.222 0.000 2.515 38 A HA 0.272 4.715 4.320 0.206 0.000 0.298 38 A C -1.042 176.745 177.584 0.338 0.000 1.059 38 A CA -0.650 51.523 52.037 0.227 0.000 0.698 38 A CB 1.598 20.692 19.000 0.157 0.000 1.289 38 A HN 0.085 nan 8.150 nan 0.000 0.404 39 K N 2.084 122.640 120.400 0.259 0.000 2.448 39 K HA -0.143 4.434 4.320 0.427 0.000 0.278 39 K C -0.999 175.772 176.600 0.284 0.000 1.009 39 K CA -0.086 56.297 56.287 0.160 0.000 0.995 39 K CB 0.460 32.749 32.500 -0.353 0.000 0.917 39 K HN -0.004 nan 8.250 nan 0.000 0.481 40 W N 4.532 125.910 121.300 0.131 0.000 2.554 40 W HA 0.278 4.998 4.660 0.100 0.000 0.324 40 W C -1.159 175.431 176.519 0.119 0.000 1.018 40 W CA -1.761 55.658 57.345 0.122 0.000 1.243 40 W CB 0.917 30.456 29.460 0.132 0.000 1.345 40 W HN -0.108 nan 8.180 nan 0.000 0.441 41 N N 6.637 125.338 118.700 0.001 0.000 3.050 41 N HA 0.045 4.678 4.740 -0.178 0.000 0.289 41 N C 0.467 175.766 175.510 -0.352 0.000 1.209 41 N CA -0.055 52.904 53.050 -0.151 0.000 1.154 41 N CB 0.048 38.522 38.487 -0.022 0.000 1.444 41 N HN -0.061 nan 8.380 nan 0.000 0.529 42 M N 1.758 120.862 119.600 -0.826 0.000 2.249 42 M HA -0.021 3.971 4.480 -0.814 0.000 0.340 42 M C -0.567 175.482 176.300 -0.417 0.000 1.166 42 M CA 0.661 55.403 55.300 -0.931 0.000 1.115 42 M CB 0.304 32.078 32.600 -1.376 0.000 1.606 42 M HN 0.068 nan 8.290 nan 0.000 0.448 43 Q N 3.215 122.782 119.800 -0.390 0.000 2.381 43 Q HA 0.270 4.409 4.340 -0.336 0.000 0.263 43 Q C -0.546 175.306 176.000 -0.247 0.000 1.030 43 Q CA -0.633 54.892 55.803 -0.463 0.000 0.772 43 Q CB 0.601 28.809 28.738 -0.884 0.000 1.232 43 Q HN 0.121 nan 8.270 nan 0.000 0.476 44 N N 3.461 122.072 118.700 -0.148 0.000 2.440 44 N HA -0.168 4.574 4.740 0.002 0.000 0.265 44 N C 1.789 177.271 175.510 -0.047 0.000 1.239 44 N CA -0.090 52.928 53.050 -0.054 0.000 0.909 44 N CB 0.309 38.764 38.487 -0.054 0.000 1.066 44 N HN 0.149 nan 8.380 nan 0.000 0.474 45 G N 2.134 110.942 108.800 0.012 0.000 2.176 45 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.253 45 G HA3 -0.213 3.773 3.960 0.045 0.000 0.253 45 G C -0.180 174.724 174.900 0.007 0.000 0.979 45 G CA 0.091 45.200 45.100 0.016 0.000 0.641 45 G HN 0.590 nan 8.290 nan 0.000 0.530 46 K N 1.292 121.685 120.400 -0.013 0.000 2.156 46 K HA 0.405 4.725 4.320 -0.000 0.000 0.254 46 K C 0.447 177.121 176.600 0.123 0.000 0.950 46 K CA -0.955 55.327 56.287 -0.009 0.000 0.849 46 K CB 1.170 33.557 32.500 -0.190 0.000 1.100 46 K HN -0.195 nan 8.250 nan 0.000 0.434 47 V N 4.133 124.098 119.914 0.085 0.000 2.470 47 V HA 0.288 4.362 4.120 -0.077 0.000 0.276 47 V C 1.590 177.637 176.094 -0.078 0.000 1.040 47 V CA -0.504 61.784 62.300 -0.019 0.000 1.008 47 V CB 0.005 31.817 31.823 -0.017 0.000 0.990 47 V HN 0.256 nan 8.190 nan 0.000 0.477 48 G N 6.408 114.816 108.800 -0.654 0.000 2.644 48 G HA2 0.518 3.540 3.960 -1.563 0.000 0.307 48 G HA3 0.518 4.126 3.960 -0.586 0.000 0.307 48 G C -0.999 173.300 174.900 -1.002 0.000 1.250 48 G CA -0.570 43.904 45.100 -1.044 0.000 0.996 48 G HN 0.156 nan 8.290 nan 0.000 0.489 49 T N 1.168 115.383 114.554 -0.564 0.000 2.881 49 T HA 0.365 4.493 4.350 -0.371 0.000 0.290 49 T C -0.159 174.299 174.700 -0.404 0.000 1.000 49 T CA -0.076 61.787 62.100 -0.395 0.000 0.978 49 T CB 1.803 70.486 68.868 -0.309 0.000 0.997 49 T HN -0.021 nan 8.240 nan 0.000 0.443 50 A N 5.943 128.386 122.820 -0.628 0.000 2.350 50 A HA 0.600 4.636 4.320 -0.472 0.000 0.324 50 A C -0.390 176.748 177.584 -0.743 0.000 1.118 50 A CA -0.851 50.767 52.037 -0.698 0.000 0.783 50 A CB 1.608 20.013 19.000 -0.992 0.000 1.236 50 A HN 0.387 nan 8.150 nan 0.000 0.457 51 H N 2.570 121.538 119.070 -0.169 0.000 2.600 51 H HA 0.665 5.180 4.556 -0.069 0.000 0.357 51 H C 0.462 175.767 175.328 -0.038 0.000 1.106 51 H CA -1.090 54.909 56.048 -0.082 0.000 1.193 51 H CB 1.788 31.514 29.762 -0.059 0.000 1.594 51 H HN 0.182 nan 8.280 nan 0.000 0.526 52 I N 3.467 124.101 120.570 0.107 0.000 2.533 52 I HA 0.488 4.744 4.170 0.143 0.000 0.290 52 I C -0.138 176.055 176.117 0.127 0.000 1.056 52 I CA -0.484 60.896 61.300 0.133 0.000 1.057 52 I CB 0.992 39.083 38.000 0.151 0.000 1.240 52 I HN 0.250 nan 8.210 nan 0.000 0.423 53 I N 3.636 124.261 120.570 0.091 0.000 2.769 53 I HA 0.710 4.837 4.170 -0.072 0.000 0.298 53 I C -1.320 174.738 176.117 -0.097 0.000 1.128 53 I CA -0.868 60.410 61.300 -0.037 0.000 1.031 53 I CB 1.469 39.437 38.000 -0.054 0.000 1.235 53 I HN 0.020 nan 8.210 nan 0.000 0.423 54 Y N 5.070 125.061 120.300 -0.515 0.000 2.565 54 Y HA 0.527 4.898 4.550 -0.298 0.000 0.330 54 Y C -1.728 173.903 175.900 -0.448 0.000 1.150 54 Y CA -0.388 57.384 58.100 -0.548 0.000 1.055 54 Y CB 2.129 40.007 38.460 -0.971 0.000 1.337 54 Y HN 0.182 nan 8.280 nan 0.000 0.457 55 N N 3.537 121.615 118.700 -1.037 0.000 2.494 55 N HA 0.308 4.795 4.740 -0.421 0.000 0.270 55 N C 0.504 175.494 175.510 -0.867 0.000 1.285 55 N CA -0.658 51.980 53.050 -0.686 0.000 0.812 55 N CB 1.333 39.612 38.487 -0.348 0.000 1.557 55 N HN -0.054 nan 8.380 nan 0.000 0.487 56 S N -0.046 115.465 115.700 -0.316 0.000 2.522 56 S HA 0.198 4.627 4.470 -0.067 0.000 0.227 56 S C 1.246 175.784 174.600 -0.104 0.000 0.986 56 S CA 0.135 58.275 58.200 -0.100 0.000 0.929 56 S CB -0.309 62.955 63.200 0.105 0.000 0.769 56 S HN 0.129 nan 8.310 nan 0.000 0.529 57 V N 2.413 122.239 119.914 -0.147 0.000 2.283 57 V HA -0.271 3.813 4.120 -0.061 0.000 0.243 57 V C 1.502 177.523 176.094 -0.123 0.000 1.039 57 V CA 0.904 63.141 62.300 -0.105 0.000 1.016 57 V CB -0.091 31.674 31.823 -0.096 0.000 0.650 57 V HN -0.040 nan 8.190 nan 0.000 0.449 58 D N 0.579 120.865 120.400 -0.191 0.000 2.249 58 D HA 0.029 4.599 4.640 -0.117 0.000 0.205 58 D C 0.008 176.203 176.300 -0.176 0.000 0.962 58 D CA 0.211 54.109 54.000 -0.170 0.000 0.860 58 D CB 0.116 40.807 40.800 -0.181 0.000 0.955 58 D HN -0.008 nan 8.370 nan 0.000 0.505 59 K N 0.334 120.566 120.400 -0.280 0.000 3.244 59 K HA -0.289 3.913 4.320 -0.197 0.000 0.270 59 K C -0.739 175.849 176.600 -0.019 0.000 1.016 59 K CA -0.001 56.213 56.287 -0.121 0.000 0.754 59 K CB -1.940 30.570 32.500 0.016 0.000 1.326 59 K HN 0.116 nan 8.250 nan 0.000 0.465 60 R N 1.271 121.714 120.500 -0.096 0.000 2.502 60 R HA 0.253 4.638 4.340 0.075 0.000 0.298 60 R C -0.939 175.460 176.300 0.165 0.000 1.018 60 R CA -0.179 55.940 56.100 0.032 0.000 0.899 60 R CB 1.107 31.386 30.300 -0.034 0.000 1.181 60 R HN -0.261 nan 8.270 nan 0.000 0.444 61 L N 5.434 126.844 121.223 0.312 0.000 2.265 61 L HA 0.583 5.159 4.340 0.394 0.000 0.288 61 L C -0.130 176.876 176.870 0.226 0.000 1.058 61 L CA -0.313 54.733 54.840 0.344 0.000 0.809 61 L CB 0.360 42.634 42.059 0.358 0.000 1.179 61 L HN 0.266 nan 8.230 nan 0.000 0.429 62 S N 5.204 121.006 115.700 0.170 0.000 2.568 62 S HA 0.748 5.299 4.470 0.135 0.000 0.293 62 S C 0.366 175.040 174.600 0.124 0.000 1.089 62 S CA -0.954 57.320 58.200 0.123 0.000 0.945 62 S CB 1.473 64.713 63.200 0.067 0.000 1.077 62 S HN 0.137 nan 8.310 nan 0.000 0.485 63 A N 2.420 125.301 122.820 0.101 0.000 2.572 63 A HA 0.810 5.185 4.320 0.092 0.000 0.295 63 A C -1.383 176.229 177.584 0.046 0.000 1.072 63 A CA -0.219 51.866 52.037 0.081 0.000 0.691 63 A CB 1.337 20.385 19.000 0.080 0.000 1.291 63 A HN 0.313 nan 8.150 nan 0.000 0.404 64 V N 1.938 121.872 119.914 0.034 0.000 2.760 64 V HA 0.661 4.789 4.120 0.014 0.000 0.309 64 V C -0.357 175.711 176.094 -0.042 0.000 1.077 64 V CA -1.047 61.269 62.300 0.026 0.000 0.910 64 V CB 1.974 33.844 31.823 0.078 0.000 1.008 64 V HN 0.141 nan 8.190 nan 0.000 0.424 65 V N 3.821 123.684 119.914 -0.084 0.000 2.789 65 V HA 0.789 4.792 4.120 -0.196 0.000 0.311 65 V C 0.016 176.081 176.094 -0.049 0.000 1.073 65 V CA -1.045 61.156 62.300 -0.165 0.000 0.921 65 V CB 0.955 32.564 31.823 -0.357 0.000 1.009 65 V HN 0.133 nan 8.190 nan 0.000 0.426 66 S N 4.220 119.861 115.700 -0.098 0.000 2.625 66 S HA 0.389 4.899 4.470 0.067 0.000 0.271 66 S C -0.683 173.776 174.600 -0.235 0.000 1.161 66 S CA -0.624 57.551 58.200 -0.042 0.000 0.820 66 S CB 1.178 64.397 63.200 0.031 0.000 1.137 66 S HN -0.048 nan 8.310 nan 0.000 0.470 67 Y N 0.355 120.710 120.300 0.091 0.000 2.562 67 Y HA 0.536 5.078 4.550 -0.012 0.000 0.343 67 Y C -1.979 173.934 175.900 0.023 0.000 1.025 67 Y CA -2.898 55.222 58.100 0.034 0.000 1.082 67 Y CB 0.977 39.463 38.460 0.043 0.000 1.264 67 Y HN 0.208 nan 8.280 nan 0.000 0.478 68 P HA 0.047 4.515 4.420 0.080 0.000 0.266 68 P C -0.103 177.256 177.300 0.098 0.000 1.195 68 P CA 0.740 63.902 63.100 0.102 0.000 0.768 68 P CB 0.576 32.319 31.700 0.072 0.000 0.838 69 N N -1.536 117.205 118.700 0.068 0.000 2.863 69 N HA -0.197 4.568 4.740 0.041 0.000 0.245 69 N C -0.259 175.287 175.510 0.060 0.000 1.001 69 N CA 1.067 54.147 53.050 0.050 0.000 0.901 69 N CB -1.581 36.924 38.487 0.031 0.000 1.124 69 N HN 0.568 nan 8.380 nan 0.000 0.582 70 A N 0.380 123.257 122.820 0.095 0.000 2.423 70 A HA 0.211 4.577 4.320 0.075 0.000 0.304 70 A C -0.619 177.030 177.584 0.108 0.000 1.104 70 A CA -0.578 51.524 52.037 0.108 0.000 0.757 70 A CB 1.367 20.468 19.000 0.170 0.000 1.313 70 A HN -0.364 nan 8.150 nan 0.000 0.423 71 D N 1.433 121.891 120.400 0.095 0.000 2.368 71 D HA 0.056 4.740 4.640 0.073 0.000 0.240 71 D C 0.932 177.305 176.300 0.121 0.000 1.169 71 D CA -0.046 54.008 54.000 0.089 0.000 0.906 71 D CB 0.927 41.770 40.800 0.071 0.000 1.187 71 D HN -0.056 nan 8.370 nan 0.000 0.435 72 S N 0.942 116.702 115.700 0.100 0.000 2.693 72 S HA 0.391 4.935 4.470 0.122 0.000 0.276 72 S C 0.584 175.255 174.600 0.118 0.000 1.192 72 S CA -1.079 57.184 58.200 0.106 0.000 0.994 72 S CB 0.714 63.957 63.200 0.072 0.000 1.012 72 S HN -0.105 nan 8.310 nan 0.000 0.550 73 A N 1.830 124.724 122.820 0.123 0.000 2.374 73 A HA 0.288 4.675 4.320 0.112 0.000 0.317 73 A C -1.065 176.557 177.584 0.062 0.000 1.094 73 A CA -0.351 51.756 52.037 0.117 0.000 0.765 73 A CB 1.175 20.288 19.000 0.187 0.000 1.268 73 A HN 0.403 nan 8.150 nan 0.000 0.438 74 T N 1.931 116.525 114.554 0.066 0.000 2.900 74 T HA 0.544 4.917 4.350 0.038 0.000 0.303 74 T C -0.938 173.804 174.700 0.070 0.000 1.142 74 T CA -0.234 61.898 62.100 0.054 0.000 1.007 74 T CB 1.172 70.070 68.868 0.050 0.000 1.156 74 T HN 0.055 nan 8.240 nan 0.000 0.490 75 V N 3.140 123.099 119.914 0.074 0.000 3.012 75 V HA 0.406 4.585 4.120 0.098 0.000 0.307 75 V C -1.624 174.538 176.094 0.112 0.000 1.166 75 V CA -0.298 62.060 62.300 0.097 0.000 0.974 75 V CB 2.406 34.290 31.823 0.103 0.000 1.040 75 V HN 0.234 nan 8.190 nan 0.000 0.428 76 S N 5.273 121.054 115.700 0.134 0.000 2.564 76 S HA 0.676 5.246 4.470 0.165 0.000 0.274 76 S C -0.572 174.176 174.600 0.246 0.000 1.124 76 S CA -0.396 57.899 58.200 0.158 0.000 0.869 76 S CB 1.095 64.357 63.200 0.104 0.000 1.105 76 S HN -0.035 nan 8.310 nan 0.000 0.472 77 Y N 1.983 122.337 120.300 0.090 0.000 2.441 77 Y HA 0.180 4.773 4.550 0.071 0.000 0.334 77 Y C -1.962 173.999 175.900 0.100 0.000 1.061 77 Y CA -0.525 57.628 58.100 0.088 0.000 1.032 77 Y CB 1.408 39.925 38.460 0.094 0.000 1.266 77 Y HN 0.146 nan 8.280 nan 0.000 0.441 78 D N 6.711 126.842 120.400 -0.449 0.000 2.339 78 D HA 0.197 4.753 4.640 -0.141 0.000 0.256 78 D C 0.339 176.342 176.300 -0.495 0.000 1.214 78 D CA 0.359 54.149 54.000 -0.349 0.000 0.877 78 D CB 0.288 40.936 40.800 -0.253 0.000 1.111 78 D HN 0.095 nan 8.370 nan 0.000 0.478 79 V N 3.409 123.245 119.914 -0.130 0.000 2.852 79 V HA 0.027 4.108 4.120 -0.065 0.000 0.300 79 V C -1.819 174.371 176.094 0.159 0.000 1.205 79 V CA -0.576 61.724 62.300 0.001 0.000 0.940 79 V CB 2.539 34.450 31.823 0.147 0.000 1.047 79 V HN -0.204 nan 8.190 nan 0.000 0.429 80 D N 7.039 127.510 120.400 0.118 0.000 2.422 80 D HA 0.316 5.114 4.640 0.264 0.000 0.227 80 D C 1.561 177.948 176.300 0.145 0.000 1.190 80 D CA 0.083 54.183 54.000 0.166 0.000 0.905 80 D CB 0.317 41.175 40.800 0.096 0.000 1.034 80 D HN -0.018 nan 8.370 nan 0.000 0.507 81 L N 2.420 123.738 121.223 0.159 0.000 2.265 81 L HA -0.127 4.235 4.340 0.035 0.000 0.215 81 L C 1.372 178.279 176.870 0.061 0.000 1.117 81 L CA 0.684 55.541 54.840 0.029 0.000 0.782 81 L CB -0.033 41.897 42.059 -0.216 0.000 0.914 81 L HN 0.298 nan 8.230 nan 0.000 0.441 82 D N -0.751 119.706 120.400 0.095 0.000 2.350 82 D HA -0.065 4.576 4.640 0.001 0.000 0.216 82 D C 1.022 177.285 176.300 -0.061 0.000 0.968 82 D CA 0.392 54.392 54.000 0.000 0.000 0.894 82 D CB 0.046 40.839 40.800 -0.011 0.000 0.909 82 D HN 0.268 nan 8.370 nan 0.000 0.520 83 N N 0.136 118.831 118.700 -0.009 0.000 2.336 83 N HA 0.087 4.797 4.740 -0.051 0.000 0.189 83 N C 0.682 176.196 175.510 0.007 0.000 1.113 83 N CA -0.063 52.978 53.050 -0.015 0.000 0.858 83 N CB 0.670 39.161 38.487 0.006 0.000 0.970 83 N HN 0.165 nan 8.380 nan 0.000 0.471 84 V N -0.062 119.866 119.914 0.023 0.000 2.854 84 V HA 0.195 4.339 4.120 0.040 0.000 0.236 84 V C 0.674 176.788 176.094 0.034 0.000 1.157 84 V CA 0.760 63.084 62.300 0.040 0.000 1.187 84 V CB 0.250 32.112 31.823 0.065 0.000 0.949 84 V HN -0.049 nan 8.190 nan 0.000 0.488 85 L N 1.864 123.107 121.223 0.032 0.000 2.344 85 L HA 0.436 4.802 4.340 0.043 0.000 0.272 85 L C -1.901 174.991 176.870 0.037 0.000 1.035 85 L CA -1.831 53.033 54.840 0.040 0.000 0.807 85 L CB 0.188 42.275 42.059 0.047 0.000 1.237 85 L HN -0.492 nan 8.230 nan 0.000 0.442 86 P HA 0.076 4.523 4.420 0.046 0.000 0.273 86 P C 0.240 177.618 177.300 0.130 0.000 1.250 86 P CA -0.435 62.715 63.100 0.083 0.000 0.793 86 P CB 0.799 32.565 31.700 0.111 0.000 1.011 87 E N 0.220 120.528 120.200 0.180 0.000 2.153 87 E HA -0.106 4.405 4.350 0.268 0.000 0.194 87 E C 0.634 177.320 176.600 0.144 0.000 0.988 87 E CA 0.967 57.514 56.400 0.245 0.000 0.811 87 E CB 0.160 30.094 29.700 0.390 0.000 0.746 87 E HN 0.258 nan 8.360 nan 0.000 0.466 88 W N -1.024 120.397 121.300 0.202 0.000 2.573 88 W HA 0.429 5.204 4.660 0.192 0.000 0.326 88 W C 0.162 176.731 176.519 0.084 0.000 1.049 88 W CA -1.540 55.887 57.345 0.135 0.000 1.220 88 W CB 1.045 30.531 29.460 0.043 0.000 1.373 88 W HN -0.608 nan 8.180 nan 0.000 0.507 89 V N 4.042 124.140 119.914 0.307 0.000 3.160 89 V HA 0.605 4.804 4.120 0.133 0.000 0.310 89 V C -0.335 175.829 176.094 0.116 0.000 1.181 89 V CA -2.148 60.242 62.300 0.150 0.000 1.047 89 V CB 1.341 33.200 31.823 0.060 0.000 1.068 89 V HN 0.052 nan 8.190 nan 0.000 0.441 90 R N 0.957 121.468 120.500 0.018 0.000 2.732 90 R HA 0.431 4.780 4.340 0.015 0.000 0.278 90 R C 0.437 176.615 176.300 -0.203 0.000 0.976 90 R CA -0.666 55.408 56.100 -0.042 0.000 0.963 90 R CB 1.069 31.343 30.300 -0.044 0.000 1.150 90 R HN 0.094 nan 8.270 nan 0.000 0.478 91 V N 0.709 120.476 119.914 -0.245 0.000 2.715 91 V HA 0.855 4.563 4.120 -0.687 0.000 0.310 91 V C 0.373 176.265 176.094 -0.337 0.000 1.054 91 V CA -1.310 60.727 62.300 -0.438 0.000 0.928 91 V CB 1.354 32.900 31.823 -0.461 0.000 1.007 91 V HN 0.303 nan 8.190 nan 0.000 0.437 92 G N 3.418 111.703 108.800 -0.859 0.000 2.608 92 G HA2 0.459 3.692 3.960 -1.210 0.000 0.291 92 G HA3 0.459 4.291 3.960 -0.213 0.000 0.291 92 G C -1.886 172.475 174.900 -0.899 0.000 1.425 92 G CA -0.387 44.196 45.100 -0.860 0.000 0.787 92 G HN 0.161 nan 8.290 nan 0.000 0.484 93 L N 0.154 120.980 121.223 -0.662 0.000 2.346 93 L HA 0.678 4.768 4.340 -0.417 0.000 0.274 93 L C 0.329 177.129 176.870 -0.116 0.000 1.007 93 L CA -0.652 53.886 54.840 -0.503 0.000 0.818 93 L CB 1.875 43.403 42.059 -0.886 0.000 1.284 93 L HN 0.132 nan 8.230 nan 0.000 0.424 94 S N 2.097 117.737 115.700 -0.100 0.000 2.569 94 S HA 0.700 5.091 4.470 -0.132 0.000 0.280 94 S C -0.345 174.153 174.600 -0.171 0.000 1.111 94 S CA -0.490 57.624 58.200 -0.143 0.000 0.887 94 S CB 0.678 63.708 63.200 -0.284 0.000 1.095 94 S HN 0.146 nan 8.310 nan 0.000 0.476 95 A N 1.583 124.314 122.820 -0.148 0.000 2.610 95 A HA 0.596 4.857 4.320 -0.098 0.000 0.291 95 A C -1.118 176.415 177.584 -0.085 0.000 1.086 95 A CA -0.238 51.735 52.037 -0.106 0.000 0.677 95 A CB 1.091 20.037 19.000 -0.090 0.000 1.278 95 A HN 0.348 nan 8.150 nan 0.000 0.414 96 S N 0.072 115.741 115.700 -0.052 0.000 2.596 96 S HA 0.739 5.181 4.470 -0.048 0.000 0.270 96 S C -1.193 173.400 174.600 -0.011 0.000 1.155 96 S CA -0.469 57.707 58.200 -0.040 0.000 0.827 96 S CB 0.975 64.147 63.200 -0.046 0.000 1.130 96 S HN 0.118 nan 8.310 nan 0.000 0.467 97 T N -0.759 113.787 114.554 -0.012 0.000 2.887 97 T HA 0.442 4.801 4.350 0.016 0.000 0.292 97 T C 0.662 175.353 174.700 -0.015 0.000 1.087 97 T CA -0.888 61.213 62.100 0.002 0.000 1.009 97 T CB 1.402 70.276 68.868 0.010 0.000 1.203 97 T HN 0.107 nan 8.240 nan 0.000 0.518 98 G N 1.003 109.794 108.800 -0.015 0.000 3.359 98 G HA2 0.288 4.222 3.960 -0.044 0.000 0.187 98 G HA3 0.288 4.226 3.960 -0.036 0.000 0.187 98 G C 0.522 175.393 174.900 -0.047 0.000 1.294 98 G CA -0.742 44.337 45.100 -0.035 0.000 0.769 98 G HN 0.138 nan 8.290 nan 0.000 0.733 99 L N -0.795 120.384 121.223 -0.073 0.000 2.240 99 L HA 0.011 4.275 4.340 -0.127 0.000 0.211 99 L C 0.904 177.637 176.870 -0.229 0.000 1.106 99 L CA -0.263 54.483 54.840 -0.156 0.000 0.793 99 L CB -0.074 41.865 42.059 -0.200 0.000 0.927 99 L HN -0.135 nan 8.230 nan 0.000 0.446 100 Y N 0.900 121.134 120.300 -0.110 0.000 2.354 100 Y HA 0.084 4.632 4.550 -0.003 0.000 0.322 100 Y C 0.581 176.463 175.900 -0.030 0.000 1.253 100 Y CA -1.002 57.064 58.100 -0.056 0.000 1.272 100 Y CB 0.673 39.081 38.460 -0.086 0.000 1.255 100 Y HN -0.567 nan 8.280 nan 0.000 0.500 101 K N 1.234 121.740 120.400 0.177 0.000 2.548 101 K HA 0.438 4.809 4.320 0.085 0.000 0.282 101 K C -0.584 176.083 176.600 0.112 0.000 1.006 101 K CA -0.860 55.488 56.287 0.102 0.000 0.892 101 K CB 1.764 34.295 32.500 0.053 0.000 1.499 101 K HN 0.109 nan 8.250 nan 0.000 0.433 102 E N 0.395 120.646 120.200 0.085 0.000 2.396 102 E HA 0.186 4.587 4.350 0.085 0.000 0.280 102 E C -0.622 176.021 176.600 0.071 0.000 1.065 102 E CA -0.875 55.577 56.400 0.087 0.000 0.831 102 E CB 0.948 30.714 29.700 0.110 0.000 1.272 102 E HN 0.163 nan 8.360 nan 0.000 0.443 103 T N 1.258 115.856 114.554 0.075 0.000 2.918 103 T HA 0.053 4.431 4.350 0.048 0.000 0.302 103 T C 0.251 175.004 174.700 0.089 0.000 1.045 103 T CA -0.538 61.603 62.100 0.068 0.000 1.114 103 T CB 0.502 69.412 68.868 0.071 0.000 0.965 103 T HN -0.020 nan 8.240 nan 0.000 0.540 104 N N 4.882 123.619 118.700 0.061 0.000 2.813 104 N HA 0.278 5.088 4.740 0.117 0.000 0.282 104 N C -0.283 175.252 175.510 0.042 0.000 1.748 104 N CA 0.211 53.298 53.050 0.062 0.000 0.860 104 N CB 0.885 39.379 38.487 0.012 0.000 1.204 104 N HN 0.344 nan 8.380 nan 0.000 0.490 105 T N 2.898 117.511 114.554 0.098 0.000 2.771 105 T HA 0.337 4.690 4.350 0.006 0.000 0.291 105 T C -0.145 174.627 174.700 0.120 0.000 0.954 105 T CA -0.696 61.447 62.100 0.072 0.000 1.045 105 T CB 0.915 69.837 68.868 0.091 0.000 0.917 105 T HN -0.366 nan 8.240 nan 0.000 0.484 106 I N 6.789 127.372 120.570 0.022 0.000 2.339 106 I HA 0.276 4.591 4.170 0.241 0.000 0.290 106 I C 0.838 177.057 176.117 0.169 0.000 0.994 106 I CA -1.144 60.207 61.300 0.085 0.000 1.191 106 I CB 0.133 38.062 38.000 -0.119 0.000 1.343 106 I HN 0.367 nan 8.210 nan 0.000 0.458 107 L N 4.744 126.149 121.223 0.304 0.000 2.463 107 L HA 0.302 4.856 4.340 0.357 0.000 0.219 107 L C 0.578 177.739 176.870 0.486 0.000 1.088 107 L CA -0.433 54.617 54.840 0.351 0.000 0.849 107 L CB -0.316 41.877 42.059 0.223 0.000 1.012 107 L HN 0.164 nan 8.230 nan 0.000 0.468 108 S N -2.823 113.195 115.700 0.530 0.000 2.552 108 S HA 0.271 5.056 4.470 0.526 0.000 0.272 108 S C -1.281 173.737 174.600 0.696 0.000 1.150 108 S CA -1.046 57.470 58.200 0.527 0.000 0.849 108 S CB 0.947 64.344 63.200 0.330 0.000 1.113 108 S HN -0.462 nan 8.310 nan 0.000 0.458 109 W N 2.130 123.721 121.300 0.485 0.000 3.405 109 W HA 0.540 5.470 4.660 0.450 0.000 0.329 109 W C -1.017 175.777 176.519 0.458 0.000 1.142 109 W CA -0.208 57.437 57.345 0.500 0.000 1.235 109 W CB 1.599 31.392 29.460 0.555 0.000 1.341 109 W HN 0.170 nan 8.180 nan 0.000 0.481 110 S N 6.189 122.053 115.700 0.273 0.000 2.570 110 S HA 0.487 4.770 4.470 -0.313 0.000 0.286 110 S C -1.075 173.311 174.600 -0.357 0.000 1.099 110 S CA -0.820 57.287 58.200 -0.155 0.000 0.913 110 S CB 1.463 64.675 63.200 0.020 0.000 1.085 110 S HN -0.165 nan 8.310 nan 0.000 0.480 111 F N 2.107 121.444 119.950 -1.021 0.000 2.628 111 F HA 0.575 4.848 4.527 -0.425 0.000 0.309 111 F C -1.439 173.999 175.800 -0.605 0.000 1.108 111 F CA 0.161 57.637 58.000 -0.873 0.000 0.971 111 F CB 2.322 40.465 39.000 -1.429 0.000 1.279 111 F HN 0.222 nan 8.300 nan 0.000 0.441 112 T N 6.131 120.107 114.554 -0.964 0.000 2.928 112 T HA 0.464 4.580 4.350 -0.389 0.000 0.296 112 T C -0.521 173.710 174.700 -0.781 0.000 1.000 112 T CA -0.751 60.994 62.100 -0.592 0.000 0.989 112 T CB 1.069 69.796 68.868 -0.235 0.000 1.005 112 T HN -0.053 nan 8.240 nan 0.000 0.442 113 S N 6.877 122.311 115.700 -0.443 0.000 2.500 113 S HA 0.657 5.044 4.470 -0.137 0.000 0.301 113 S C 0.297 174.874 174.600 -0.038 0.000 1.092 113 S CA -0.755 57.356 58.200 -0.148 0.000 1.030 113 S CB 1.635 64.902 63.200 0.110 0.000 1.031 113 S HN 0.016 nan 8.310 nan 0.000 0.483 114 K N 2.889 123.279 120.400 -0.016 0.000 2.464 114 K HA 0.610 4.913 4.320 -0.028 0.000 0.253 114 K C -0.253 176.328 176.600 -0.031 0.000 0.933 114 K CA 0.139 56.407 56.287 -0.033 0.000 0.801 114 K CB 1.754 34.216 32.500 -0.063 0.000 1.271 114 K HN 0.310 nan 8.250 nan 0.000 0.430 115 L N 3.972 125.161 121.223 -0.057 0.000 2.372 115 L HA 0.483 4.766 4.340 -0.095 0.000 0.274 115 L C 0.045 176.862 176.870 -0.088 0.000 0.988 115 L CA -0.506 54.274 54.840 -0.100 0.000 0.833 115 L CB 1.120 43.075 42.059 -0.174 0.000 1.236 115 L HN 0.375 nan 8.230 nan 0.000 0.410 116 K N 3.502 123.852 120.400 -0.083 0.000 2.263 116 K HA 0.460 4.750 4.320 -0.051 0.000 0.272 116 K C 1.066 177.624 176.600 -0.069 0.000 1.033 116 K CA -0.725 55.524 56.287 -0.062 0.000 0.884 116 K CB 0.794 33.263 32.500 -0.052 0.000 1.107 116 K HN 0.033 nan 8.250 nan 0.000 0.460 117 S N 3.363 119.030 115.700 -0.054 0.000 2.713 117 S HA 0.226 4.641 4.470 -0.093 0.000 0.277 117 S C 1.055 175.634 174.600 -0.036 0.000 1.168 117 S CA -1.070 57.093 58.200 -0.062 0.000 0.994 117 S CB 0.703 63.868 63.200 -0.058 0.000 1.054 117 S HN -0.025 nan 8.310 nan 0.000 0.555 118 N N 0.062 118.739 118.700 -0.039 0.000 2.461 118 N HA -0.056 4.671 4.740 -0.022 0.000 0.188 118 N C 0.127 175.624 175.510 -0.022 0.000 1.134 118 N CA -0.051 52.983 53.050 -0.027 0.000 0.878 118 N CB 0.221 38.691 38.487 -0.028 0.000 0.972 118 N HN -0.028 nan 8.380 nan 0.000 0.456 119 S N 1.407 117.096 115.700 -0.019 0.000 2.565 119 S HA 0.189 4.645 4.470 -0.024 0.000 0.276 119 S C 0.087 174.672 174.600 -0.026 0.000 1.326 119 S CA -0.546 57.643 58.200 -0.019 0.000 1.045 119 S CB 0.288 63.482 63.200 -0.010 0.000 0.918 119 S HN -0.082 nan 8.310 nan 0.000 0.505 120 T N 4.479 118.996 114.554 -0.062 0.000 2.642 120 T HA -0.005 4.275 4.350 -0.117 0.000 0.258 120 T C 0.897 175.439 174.700 -0.263 0.000 1.022 120 T CA 0.393 62.410 62.100 -0.139 0.000 1.266 120 T CB -0.074 68.691 68.868 -0.172 0.000 0.987 120 T HN 0.046 nan 8.240 nan 0.000 0.518 121 H N 4.582 123.638 119.070 -0.023 0.000 2.261 121 H HA -0.011 4.528 4.556 -0.028 0.000 0.301 121 H C 0.929 176.237 175.328 -0.034 0.000 1.067 121 H CA 0.375 56.406 56.048 -0.028 0.000 1.297 121 H CB 0.149 29.893 29.762 -0.029 0.000 1.377 121 H HN 0.093 nan 8.280 nan 0.000 0.492 122 E N -0.478 119.805 120.200 0.138 0.000 2.281 122 E HA 0.316 4.936 4.350 0.450 0.000 0.266 122 E C -0.749 175.889 176.600 0.064 0.000 0.893 122 E CA -0.152 56.365 56.400 0.194 0.000 0.798 122 E CB 0.713 30.485 29.700 0.120 0.000 1.245 122 E HN 0.032 nan 8.360 nan 0.000 0.410 123 T N 5.661 120.217 114.554 0.005 0.000 2.806 123 T HA 0.436 4.752 4.350 -0.056 0.000 0.290 123 T C 0.043 174.720 174.700 -0.039 0.000 0.966 123 T CA -0.718 61.339 62.100 -0.071 0.000 1.060 123 T CB 0.821 69.587 68.868 -0.171 0.000 0.927 123 T HN 0.128 nan 8.240 nan 0.000 0.485 124 N N 3.477 122.157 118.700 -0.033 0.000 2.258 124 N HA 0.358 5.105 4.740 0.012 0.000 0.299 124 N C -0.942 174.566 175.510 -0.003 0.000 1.047 124 N CA -0.286 52.762 53.050 -0.003 0.000 0.814 124 N CB 1.971 40.459 38.487 0.003 0.000 1.413 124 N HN 0.351 nan 8.380 nan 0.000 0.478 125 A N 2.049 124.884 122.820 0.024 0.000 2.594 125 A HA 0.614 4.944 4.320 0.017 0.000 0.295 125 A C -1.158 176.474 177.584 0.080 0.000 1.071 125 A CA -0.116 51.937 52.037 0.027 0.000 0.685 125 A CB 1.430 20.422 19.000 -0.013 0.000 1.285 125 A HN 0.429 nan 8.150 nan 0.000 0.405 126 L N 1.825 123.108 121.223 0.099 0.000 2.385 126 L HA 0.481 4.915 4.340 0.157 0.000 0.273 126 L C -1.816 175.115 176.870 0.102 0.000 0.990 126 L CA 0.130 55.061 54.840 0.153 0.000 0.821 126 L CB 1.611 43.826 42.059 0.260 0.000 1.279 126 L HN 0.347 nan 8.230 nan 0.000 0.412 127 H N 4.597 123.649 119.070 -0.030 0.000 2.771 127 H HA 0.746 5.136 4.556 -0.277 0.000 0.361 127 H C -0.478 174.774 175.328 -0.126 0.000 1.108 127 H CA -1.359 54.593 56.048 -0.159 0.000 1.201 127 H CB 0.912 30.582 29.762 -0.153 0.000 1.681 127 H HN 0.002 nan 8.280 nan 0.000 0.534 128 F N 3.990 123.374 119.950 -0.944 0.000 2.613 128 F HA 0.501 4.562 4.527 -0.778 0.000 0.314 128 F C -1.696 173.499 175.800 -1.009 0.000 1.075 128 F CA -1.577 55.846 58.000 -0.961 0.000 0.945 128 F CB 1.215 39.609 39.000 -1.010 0.000 1.310 128 F HN 0.140 nan 8.300 nan 0.000 0.467 129 M N 3.216 122.528 119.600 -0.481 0.000 2.238 129 M HA 0.354 4.760 4.480 -0.123 0.000 0.278 129 M C -1.703 174.446 176.300 -0.252 0.000 1.040 129 M CA -0.297 54.861 55.300 -0.236 0.000 0.969 129 M CB 1.403 33.943 32.600 -0.100 0.000 1.694 129 M HN 0.287 nan 8.290 nan 0.000 0.472 130 F N 4.799 124.749 119.950 0.000 0.000 2.444 130 F HA 0.372 4.777 4.527 -0.203 0.000 0.342 130 F C 0.535 176.248 175.800 -0.144 0.000 1.121 130 F CA -0.648 57.247 58.000 -0.175 0.000 0.997 130 F CB 1.261 40.033 39.000 -0.380 0.000 1.130 130 F HN 0.114 nan 8.300 nan 0.000 0.454 131 N N 1.234 119.925 118.700 -0.015 0.000 2.177 131 N HA 0.139 4.949 4.740 0.115 0.000 0.218 131 N C -0.266 175.240 175.510 -0.005 0.000 1.182 131 N CA -0.227 52.845 53.050 0.036 0.000 0.882 131 N CB 0.796 39.317 38.487 0.057 0.000 1.052 131 N HN 0.237 nan 8.380 nan 0.000 0.519 132 Q N -0.777 118.928 119.800 -0.158 0.000 2.633 132 Q HA 0.223 4.633 4.340 0.116 0.000 0.289 132 Q C -1.828 173.997 176.000 -0.293 0.000 0.940 132 Q CA -0.598 55.165 55.803 -0.066 0.000 0.785 132 Q CB 0.998 29.754 28.738 0.030 0.000 1.467 132 Q HN -0.549 nan 8.270 nan 0.000 0.401 133 F N 0.099 120.153 119.950 0.173 0.000 2.562 133 F HA 0.418 5.081 4.527 0.226 0.000 0.319 133 F C 0.688 176.554 175.800 0.109 0.000 1.154 133 F CA -0.554 57.540 58.000 0.157 0.000 0.931 133 F CB 1.125 40.184 39.000 0.098 0.000 1.198 133 F HN -0.012 nan 8.300 nan 0.000 0.444 134 S N 4.151 119.999 115.700 0.246 0.000 2.730 134 S HA 0.328 4.887 4.470 0.148 0.000 0.284 134 S C 1.264 175.947 174.600 0.138 0.000 1.153 134 S CA -0.675 57.620 58.200 0.159 0.000 0.995 134 S CB 1.230 64.497 63.200 0.112 0.000 1.058 134 S HN -0.047 nan 8.310 nan 0.000 0.552 135 K N -0.220 120.236 120.400 0.094 0.000 2.089 135 K HA -0.175 4.185 4.320 0.067 0.000 0.210 135 K C 0.434 177.071 176.600 0.061 0.000 1.048 135 K CA 0.287 56.615 56.287 0.069 0.000 0.926 135 K CB -0.116 32.415 32.500 0.052 0.000 0.714 135 K HN 0.137 nan 8.250 nan 0.000 0.448 136 D N 0.064 120.501 120.400 0.062 0.000 2.434 136 D HA 0.101 4.768 4.640 0.046 0.000 0.275 136 D C -0.019 176.319 176.300 0.064 0.000 1.172 136 D CA -0.224 53.806 54.000 0.050 0.000 0.916 136 D CB -0.035 40.783 40.800 0.031 0.000 1.041 136 D HN -0.189 nan 8.370 nan 0.000 0.501 137 Q N 3.934 123.789 119.800 0.091 0.000 2.681 137 Q HA 0.193 4.615 4.340 0.136 0.000 0.222 137 Q C 0.787 176.842 176.000 0.092 0.000 1.258 137 Q CA 0.021 55.906 55.803 0.136 0.000 1.014 137 Q CB 0.230 29.101 28.738 0.222 0.000 1.384 137 Q HN 0.124 nan 8.270 nan 0.000 0.570 138 K N 2.118 122.534 120.400 0.028 0.000 2.283 138 K HA -0.131 4.173 4.320 -0.027 0.000 0.202 138 K C 0.387 176.901 176.600 -0.144 0.000 1.048 138 K CA 0.389 56.642 56.287 -0.058 0.000 0.948 138 K CB 0.279 32.711 32.500 -0.113 0.000 0.742 138 K HN 0.308 nan 8.250 nan 0.000 0.458 139 D N 0.465 120.813 120.400 -0.086 0.000 2.319 139 D HA -0.007 4.389 4.640 -0.407 0.000 0.230 139 D C 0.157 176.423 176.300 -0.056 0.000 1.094 139 D CA 0.144 54.039 54.000 -0.174 0.000 0.856 139 D CB -0.154 40.564 40.800 -0.136 0.000 0.915 139 D HN 0.099 nan 8.370 nan 0.000 0.517 140 L N 0.281 121.550 121.223 0.075 0.000 2.346 140 L HA 0.467 4.840 4.340 0.055 0.000 0.276 140 L C -0.223 176.696 176.870 0.083 0.000 1.006 140 L CA -0.707 54.181 54.840 0.079 0.000 0.817 140 L CB 1.549 43.653 42.059 0.074 0.000 1.272 140 L HN -0.705 nan 8.230 nan 0.000 0.421 141 I N 2.751 123.349 120.570 0.047 0.000 2.291 141 I HA 0.214 4.406 4.170 0.036 0.000 0.290 141 I C 0.482 176.598 176.117 -0.002 0.000 1.050 141 I CA -0.230 61.078 61.300 0.013 0.000 1.245 141 I CB -0.040 37.927 38.000 -0.055 0.000 1.405 141 I HN 0.032 nan 8.210 nan 0.000 0.478 142 L N 7.593 128.813 121.223 -0.005 0.000 2.312 142 L HA 0.567 4.885 4.340 -0.037 0.000 0.281 142 L C 0.577 177.428 176.870 -0.031 0.000 1.070 142 L CA -0.648 54.176 54.840 -0.026 0.000 0.805 142 L CB 0.200 42.242 42.059 -0.027 0.000 1.174 142 L HN 0.259 nan 8.230 nan 0.000 0.434 143 Q N 2.001 121.776 119.800 -0.042 0.000 2.394 143 Q HA 0.321 4.636 4.340 -0.042 0.000 0.273 143 Q C 0.783 176.749 176.000 -0.057 0.000 1.089 143 Q CA -0.733 55.041 55.803 -0.047 0.000 0.812 143 Q CB 2.378 31.087 28.738 -0.049 0.000 1.353 143 Q HN 0.686 nan 8.270 nan 0.000 0.438 144 G N 3.582 112.349 108.800 -0.055 0.000 2.556 144 G HA2 -0.282 3.638 3.960 -0.066 0.000 0.283 144 G HA3 -0.282 3.646 3.960 -0.052 0.000 0.283 144 G C -0.401 174.469 174.900 -0.050 0.000 1.177 144 G CA -0.146 44.920 45.100 -0.057 0.000 0.978 144 G HN 0.545 nan 8.290 nan 0.000 0.554 145 D N 2.416 122.784 120.400 -0.054 0.000 2.340 145 D HA 0.037 4.654 4.640 -0.039 0.000 0.220 145 D C 0.983 177.252 176.300 -0.052 0.000 1.039 145 D CA -0.083 53.889 54.000 -0.047 0.000 0.866 145 D CB 0.108 40.882 40.800 -0.044 0.000 0.913 145 D HN 0.091 nan 8.370 nan 0.000 0.523 146 A N 1.049 123.830 122.820 -0.065 0.000 2.462 146 A HA 0.134 4.401 4.320 -0.088 0.000 0.243 146 A C 0.858 178.402 177.584 -0.066 0.000 1.076 146 A CA -0.268 51.721 52.037 -0.080 0.000 0.773 146 A CB 0.334 19.274 19.000 -0.100 0.000 1.010 146 A HN -0.221 nan 8.150 nan 0.000 0.493 147 T N 1.216 115.727 114.554 -0.072 0.000 2.896 147 T HA 0.188 4.516 4.350 -0.036 0.000 0.297 147 T C -0.458 174.203 174.700 -0.066 0.000 1.108 147 T CA -0.594 61.476 62.100 -0.049 0.000 1.004 147 T CB 1.079 69.930 68.868 -0.028 0.000 1.159 147 T HN -0.218 nan 8.240 nan 0.000 0.499 148 T N -0.681 113.860 114.554 -0.021 0.000 2.908 148 T HA 0.446 4.772 4.350 -0.039 0.000 0.290 148 T C 2.143 176.880 174.700 0.062 0.000 1.034 148 T CA -1.327 60.782 62.100 0.015 0.000 1.010 148 T CB 1.375 70.294 68.868 0.085 0.000 1.068 148 T HN 0.078 nan 8.240 nan 0.000 0.481 149 G N 2.897 111.761 108.800 0.106 0.000 2.238 149 G HA2 -0.176 3.837 3.960 0.089 0.000 0.217 149 G HA3 -0.176 3.870 3.960 0.144 0.000 0.217 149 G C -0.119 174.830 174.900 0.082 0.000 0.996 149 G CA -0.336 44.829 45.100 0.108 0.000 0.632 149 G HN 0.533 nan 8.290 nan 0.000 0.503 150 T N 3.517 118.106 114.554 0.059 0.000 2.769 150 T HA 0.066 4.444 4.350 0.048 0.000 0.293 150 T C 0.231 174.970 174.700 0.065 0.000 0.931 150 T CA -0.278 61.852 62.100 0.050 0.000 1.139 150 T CB 0.347 69.234 68.868 0.031 0.000 0.881 150 T HN -0.418 nan 8.240 nan 0.000 0.532 151 D N 2.919 123.359 120.400 0.066 0.000 2.911 151 D HA -0.210 4.470 4.640 0.067 0.000 0.227 151 D C 0.873 177.236 176.300 0.105 0.000 1.164 151 D CA 0.289 54.334 54.000 0.075 0.000 0.782 151 D CB 0.089 40.931 40.800 0.069 0.000 1.094 151 D HN 0.339 nan 8.370 nan 0.000 0.425 152 G N -0.240 108.633 108.800 0.122 0.000 2.155 152 G HA2 -0.333 3.720 3.960 0.155 0.000 0.257 152 G HA3 -0.333 3.730 3.960 0.172 0.000 0.257 152 G C -1.125 173.941 174.900 0.277 0.000 0.983 152 G CA -0.159 45.045 45.100 0.173 0.000 0.676 152 G HN 0.432 nan 8.290 nan 0.000 0.528 153 N N -0.627 118.204 118.700 0.219 0.000 2.471 153 N HA 0.229 5.235 4.740 0.443 0.000 0.288 153 N C -0.512 174.977 175.510 -0.036 0.000 1.220 153 N CA -0.851 52.322 53.050 0.206 0.000 0.893 153 N CB 1.243 39.799 38.487 0.116 0.000 1.256 153 N HN -0.395 nan 8.380 nan 0.000 0.534 154 L N 3.310 124.272 121.223 -0.435 0.000 2.265 154 L HA 0.471 4.559 4.340 -0.419 0.000 0.289 154 L C -0.233 176.464 176.870 -0.289 0.000 1.033 154 L CA -0.462 54.023 54.840 -0.592 0.000 0.814 154 L CB 0.697 41.998 42.059 -1.264 0.000 1.203 154 L HN 0.179 nan 8.230 nan 0.000 0.423 155 E N 6.372 126.468 120.200 -0.172 0.000 2.046 155 E HA 0.315 4.617 4.350 -0.080 0.000 0.279 155 E C 2.130 178.661 176.600 -0.113 0.000 0.989 155 E CA -0.197 56.144 56.400 -0.099 0.000 0.798 155 E CB 0.448 30.118 29.700 -0.050 0.000 1.086 155 E HN 0.370 nan 8.360 nan 0.000 0.399 156 L N 4.704 125.855 121.223 -0.120 0.000 2.093 156 L HA -0.120 4.132 4.340 -0.147 0.000 0.208 156 L C 0.791 177.609 176.870 -0.086 0.000 1.085 156 L CA 0.714 55.478 54.840 -0.126 0.000 0.755 156 L CB -0.249 41.722 42.059 -0.146 0.000 0.904 156 L HN 0.192 nan 8.230 nan 0.000 0.435 157 T N -2.635 111.884 114.554 -0.059 0.000 2.942 157 T HA 0.252 4.573 4.350 -0.049 0.000 0.289 157 T C 0.808 175.491 174.700 -0.029 0.000 1.044 157 T CA -1.232 60.843 62.100 -0.042 0.000 1.023 157 T CB 0.971 69.821 68.868 -0.029 0.000 1.123 157 T HN -0.511 nan 8.240 nan 0.000 0.512 158 R N 1.564 122.050 120.500 -0.024 0.000 2.491 158 R HA 0.101 4.429 4.340 -0.020 0.000 0.283 158 R C 0.406 176.701 176.300 -0.007 0.000 1.072 158 R CA 0.224 56.313 56.100 -0.018 0.000 1.048 158 R CB 0.016 30.305 30.300 -0.018 0.000 0.983 158 R HN 0.173 nan 8.270 nan 0.000 0.450 159 V N 4.403 124.315 119.914 -0.004 0.000 2.588 159 V HA 0.305 4.429 4.120 0.007 0.000 0.304 159 V C 0.149 176.245 176.094 0.003 0.000 1.042 159 V CA -0.880 61.422 62.300 0.004 0.000 0.877 159 V CB 1.335 33.164 31.823 0.010 0.000 0.996 159 V HN 0.081 nan 8.190 nan 0.000 0.425 160 S N 5.073 120.776 115.700 0.005 0.000 2.600 160 S HA 0.096 4.566 4.470 0.001 0.000 0.265 160 S C 1.549 176.153 174.600 0.007 0.000 1.325 160 S CA -0.610 57.592 58.200 0.004 0.000 1.002 160 S CB 1.270 64.472 63.200 0.003 0.000 0.921 160 S HN 0.022 nan 8.310 nan 0.000 0.554 161 S N 1.122 116.826 115.700 0.006 0.000 2.419 161 S HA -0.166 4.309 4.470 0.009 0.000 0.235 161 S C 1.399 176.005 174.600 0.010 0.000 1.019 161 S CA 0.695 58.900 58.200 0.008 0.000 0.982 161 S CB -0.409 62.794 63.200 0.006 0.000 0.789 161 S HN 0.194 nan 8.310 nan 0.000 0.490 162 N N -0.227 118.478 118.700 0.010 0.000 2.398 162 N HA 0.068 4.815 4.740 0.012 0.000 0.188 162 N C 1.062 176.580 175.510 0.015 0.000 1.122 162 N CA 0.948 54.005 53.050 0.012 0.000 0.866 162 N CB 0.104 38.597 38.487 0.010 0.000 0.970 162 N HN 0.424 nan 8.380 nan 0.000 0.462 163 G N 0.809 109.618 108.800 0.016 0.000 2.157 163 G HA2 -0.309 3.664 3.960 0.022 0.000 0.248 163 G HA3 -0.309 3.663 3.960 0.020 0.000 0.248 163 G C -0.042 174.870 174.900 0.020 0.000 0.979 163 G CA 0.399 45.510 45.100 0.019 0.000 0.650 163 G HN 0.752 nan 8.290 nan 0.000 0.529 164 S N 2.320 118.030 115.700 0.016 0.000 2.523 164 S HA 0.262 4.745 4.470 0.022 0.000 0.275 164 S C -1.986 172.625 174.600 0.018 0.000 1.281 164 S CA -1.948 56.262 58.200 0.018 0.000 1.050 164 S CB 1.194 64.402 63.200 0.014 0.000 0.937 164 S HN 0.085 nan 8.310 nan 0.000 0.492 165 P HA 0.140 4.689 4.420 0.018 -0.118 0.269 165 P C -0.117 177.192 177.300 0.014 0.000 1.215 165 P CA -0.388 62.726 63.100 0.022 0.000 0.780 165 P CB 0.756 32.477 31.700 0.036 0.000 0.898 166 Q N 1.306 121.110 119.800 0.007 0.000 2.266 166 Q HA 0.342 4.681 4.340 -0.003 0.000 0.261 166 Q C 1.264 177.261 176.000 -0.004 0.000 0.985 166 Q CA -0.652 55.150 55.803 -0.002 0.000 0.873 166 Q CB 1.318 30.051 28.738 -0.008 0.000 1.306 166 Q HN 0.075 nan 8.270 nan 0.000 0.447 167 G N 0.419 109.212 108.800 -0.013 0.000 2.651 167 G HA2 -0.037 3.904 3.960 -0.032 0.000 0.260 167 G HA3 -0.037 3.916 3.960 -0.011 0.000 0.260 167 G C -0.377 174.508 174.900 -0.025 0.000 1.216 167 G CA -0.333 44.755 45.100 -0.020 0.000 0.913 167 G HN -0.103 nan 8.290 nan 0.000 0.535 168 S N -1.035 114.647 115.700 -0.030 0.000 3.631 168 S HA -0.172 4.278 4.470 -0.035 0.000 0.366 168 S C -0.020 174.561 174.600 -0.032 0.000 0.993 168 S CA -0.123 58.057 58.200 -0.033 0.000 1.167 168 S CB -0.997 62.182 63.200 -0.035 0.000 0.909 168 S HN -0.059 nan 8.310 nan 0.000 0.478 169 S N 1.598 117.280 115.700 -0.030 0.000 2.542 169 S HA 0.490 4.938 4.470 -0.036 0.000 0.293 169 S C -1.047 173.527 174.600 -0.043 0.000 1.089 169 S CA -0.666 57.513 58.200 -0.034 0.000 0.961 169 S CB 1.485 64.669 63.200 -0.028 0.000 1.062 169 S HN -0.063 nan 8.310 nan 0.000 0.483 170 V N 3.078 122.959 119.914 -0.054 0.000 2.932 170 V HA 0.649 4.725 4.120 -0.072 0.000 0.307 170 V C -0.477 175.570 176.094 -0.079 0.000 1.147 170 V CA -0.538 61.719 62.300 -0.072 0.000 0.951 170 V CB 2.310 34.085 31.823 -0.080 0.000 1.031 170 V HN 0.448 nan 8.190 nan 0.000 0.426 171 G N 5.194 113.938 108.800 -0.094 0.000 2.703 171 G HA2 0.523 4.430 3.960 -0.089 0.000 0.294 171 G HA3 0.523 4.430 3.960 -0.088 0.000 0.294 171 G C -1.689 173.143 174.900 -0.113 0.000 1.451 171 G CA 0.131 45.174 45.100 -0.096 0.000 0.869 171 G HN 0.168 nan 8.290 nan 0.000 0.516 172 R N 0.836 121.278 120.500 -0.097 0.000 2.774 172 R HA 0.606 4.888 4.340 -0.097 0.000 0.272 172 R C -0.444 175.812 176.300 -0.073 0.000 1.000 172 R CA -0.510 55.547 56.100 -0.072 0.000 0.906 172 R CB 2.512 32.803 30.300 -0.014 0.000 1.227 172 R HN 0.190 nan 8.270 nan 0.000 0.468 173 A N 3.082 125.844 122.820 -0.096 0.000 2.359 173 A HA 0.711 5.002 4.320 -0.048 0.000 0.303 173 A C -0.953 176.604 177.584 -0.045 0.000 1.066 173 A CA -0.452 51.532 52.037 -0.088 0.000 0.730 173 A CB 1.048 19.948 19.000 -0.165 0.000 1.211 173 A HN 0.322 nan 8.150 nan 0.000 0.439 174 L N 1.788 123.031 121.223 0.033 0.000 2.346 174 L HA 0.446 4.824 4.340 0.063 0.000 0.274 174 L C 0.739 177.696 176.870 0.145 0.000 1.007 174 L CA -0.490 54.386 54.840 0.062 0.000 0.818 174 L CB 0.656 42.705 42.059 -0.017 0.000 1.284 174 L HN 0.115 nan 8.230 nan 0.000 0.424 175 F N 1.795 121.769 119.950 0.039 0.000 2.518 175 F HA -0.042 4.414 4.527 -0.120 0.000 0.359 175 F C 0.875 176.662 175.800 -0.023 0.000 1.118 175 F CA -1.043 56.877 58.000 -0.134 0.000 1.287 175 F CB 1.047 39.747 39.000 -0.499 0.000 1.132 175 F HN -0.120 nan 8.300 nan 0.000 0.587 176 Y N 5.317 125.044 120.300 -0.956 0.000 2.200 176 Y HA -0.220 4.137 4.550 -0.322 0.000 0.290 176 Y C 0.631 176.303 175.900 -0.379 0.000 1.137 176 Y CA 0.287 58.047 58.100 -0.567 0.000 1.163 176 Y CB -0.015 38.109 38.460 -0.559 0.000 0.988 176 Y HN -0.109 nan 8.280 nan 0.000 0.518 177 A N 1.828 124.501 122.820 -0.245 0.000 2.388 177 A HA 0.233 4.590 4.320 0.061 0.000 0.257 177 A C -2.689 175.001 177.584 0.177 0.000 1.095 177 A CA -1.641 50.452 52.037 0.093 0.000 0.791 177 A CB -0.614 18.562 19.000 0.293 0.000 1.029 177 A HN -0.164 nan 8.150 nan 0.000 0.489 178 P HA 0.050 4.719 4.420 0.199 -0.130 0.269 178 P C -0.418 177.173 177.300 0.485 0.000 1.215 178 P CA -0.516 62.736 63.100 0.253 0.000 0.780 178 P CB 0.357 32.133 31.700 0.126 0.000 0.898 179 V N 1.553 121.761 119.914 0.491 0.000 2.487 179 V HA 0.243 4.622 4.120 0.431 0.000 0.298 179 V C -0.527 175.704 176.094 0.229 0.000 1.028 179 V CA -0.175 62.361 62.300 0.393 0.000 0.860 179 V CB 0.925 32.913 31.823 0.274 0.000 0.991 179 V HN -0.044 nan 8.190 nan 0.000 0.427 180 H N 6.846 125.777 119.070 -0.233 0.000 2.761 180 H HA 0.322 4.165 4.556 -1.188 0.000 0.284 180 H C 0.925 176.089 175.328 -0.273 0.000 1.105 180 H CA -0.437 55.141 56.048 -0.783 0.000 1.352 180 H CB 0.975 30.072 29.762 -1.108 0.000 1.423 180 H HN 0.064 nan 8.280 nan 0.000 0.464 181 I N 2.152 122.715 120.570 -0.012 0.000 3.968 181 I HA 0.336 4.575 4.170 0.116 0.000 0.328 181 I C -0.560 175.634 176.117 0.129 0.000 1.290 181 I CA -0.279 61.084 61.300 0.105 0.000 1.163 181 I CB 0.154 38.272 38.000 0.198 0.000 1.024 181 I HN -0.115 nan 8.210 nan 0.000 0.413 182 W N 2.067 123.253 121.300 -0.190 0.000 3.138 182 W HA 0.180 4.763 4.660 -0.128 0.000 0.331 182 W C -1.887 174.406 176.519 -0.378 0.000 1.166 182 W CA -0.293 56.946 57.345 -0.176 0.000 1.212 182 W CB 1.459 30.892 29.460 -0.045 0.000 1.399 182 W HN -0.490 nan 8.180 nan 0.000 0.514 183 E N 3.722 123.143 120.200 -1.299 0.000 2.366 183 E HA 0.228 3.930 4.350 -1.079 0.000 0.278 183 E C 0.671 176.285 176.600 -1.643 0.000 0.923 183 E CA -0.413 55.209 56.400 -1.298 0.000 0.761 183 E CB 1.354 30.543 29.700 -0.852 0.000 1.231 183 E HN -0.031 nan 8.360 nan 0.000 0.443 184 S N 3.040 117.977 115.700 -1.272 0.000 2.419 184 S HA 0.055 3.995 4.470 -0.882 0.000 0.233 184 S C 1.243 175.616 174.600 -0.379 0.000 1.016 184 S CA 0.804 58.562 58.200 -0.736 0.000 0.974 184 S CB 0.106 63.185 63.200 -0.201 0.000 0.786 184 S HN 0.100 nan 8.310 nan 0.000 0.492 185 S N 2.055 117.555 115.700 -0.333 0.000 2.548 185 S HA 0.136 4.525 4.470 -0.134 0.000 0.215 185 S C 0.601 175.079 174.600 -0.204 0.000 0.976 185 S CA -0.550 57.532 58.200 -0.196 0.000 0.908 185 S CB -0.113 63.005 63.200 -0.137 0.000 0.781 185 S HN 0.104 nan 8.310 nan 0.000 0.519 186 A N 2.971 125.602 122.820 -0.314 0.000 2.477 186 A HA 0.219 4.427 4.320 -0.186 0.000 0.246 186 A C 1.411 178.906 177.584 -0.149 0.000 1.078 186 A CA -0.353 51.540 52.037 -0.241 0.000 0.770 186 A CB 0.668 19.474 19.000 -0.323 0.000 1.011 186 A HN -0.152 nan 8.150 nan 0.000 0.494 187 V N 1.536 121.392 119.914 -0.096 0.000 3.307 187 V HA 0.146 4.238 4.120 -0.047 0.000 0.253 187 V C -0.292 175.773 176.094 -0.049 0.000 1.149 187 V CA 0.075 62.341 62.300 -0.058 0.000 1.112 187 V CB 0.198 31.994 31.823 -0.043 0.000 0.777 187 V HN 0.014 nan 8.190 nan 0.000 0.464 188 V N 0.673 120.551 119.914 -0.060 0.000 2.851 188 V HA 0.499 4.594 4.120 -0.041 0.000 0.307 188 V C -1.665 174.396 176.094 -0.055 0.000 1.129 188 V CA -0.589 61.678 62.300 -0.055 0.000 0.932 188 V CB 1.144 32.930 31.823 -0.061 0.000 1.024 188 V HN -0.496 nan 8.190 nan 0.000 0.426 189 A N 5.140 127.945 122.820 -0.025 0.000 2.386 189 A HA 0.762 5.072 4.320 -0.017 0.000 0.311 189 A C -0.295 177.307 177.584 0.030 0.000 1.068 189 A CA -0.812 51.233 52.037 0.013 0.000 0.743 189 A CB 1.180 20.226 19.000 0.076 0.000 1.258 189 A HN 0.189 nan 8.150 nan 0.000 0.429 190 S N 1.819 117.545 115.700 0.042 0.000 2.579 190 S HA 0.583 5.030 4.470 -0.039 0.000 0.272 190 S C -0.915 173.746 174.600 0.101 0.000 1.141 190 S CA -0.923 57.275 58.200 -0.003 0.000 0.843 190 S CB 0.982 64.124 63.200 -0.095 0.000 1.122 190 S HN -0.033 nan 8.310 nan 0.000 0.468 191 F N -0.051 119.929 119.950 0.050 0.000 2.626 191 F HA 0.901 5.264 4.527 -0.274 0.000 0.311 191 F C -1.267 174.476 175.800 -0.095 0.000 1.088 191 F CA -0.843 57.097 58.000 -0.100 0.000 0.949 191 F CB 1.155 40.163 39.000 0.013 0.000 1.322 191 F HN 0.170 nan 8.300 nan 0.000 0.461 192 E N 1.941 122.125 120.200 -0.027 0.000 2.331 192 E HA 0.710 5.112 4.350 0.086 0.000 0.275 192 E C -0.334 176.231 176.600 -0.059 0.000 0.895 192 E CA -0.991 55.399 56.400 -0.017 0.000 0.753 192 E CB 1.580 31.230 29.700 -0.083 0.000 1.216 192 E HN 0.307 nan 8.360 nan 0.000 0.434 193 A N 3.649 126.487 122.820 0.030 0.000 2.498 193 A HA 0.619 4.962 4.320 0.038 0.000 0.298 193 A C -0.378 177.255 177.584 0.082 0.000 1.075 193 A CA -0.503 51.541 52.037 0.011 0.000 0.714 193 A CB 1.620 20.419 19.000 -0.334 0.000 1.299 193 A HN 0.407 nan 8.150 nan 0.000 0.407 194 T N 2.251 116.924 114.554 0.199 0.000 2.916 194 T HA 0.745 5.094 4.350 -0.001 0.000 0.298 194 T C -0.922 174.016 174.700 0.397 0.000 1.031 194 T CA 0.107 62.309 62.100 0.170 0.000 0.993 194 T CB 1.124 70.108 68.868 0.194 0.000 1.045 194 T HN -0.089 nan 8.240 nan 0.000 0.454 195 F N 2.759 122.789 119.950 0.134 0.000 2.613 195 F HA 0.635 5.359 4.527 0.328 0.000 0.310 195 F C -1.250 174.657 175.800 0.180 0.000 1.085 195 F CA -0.896 57.242 58.000 0.229 0.000 0.945 195 F CB 0.916 40.023 39.000 0.177 0.000 1.298 195 F HN -0.068 nan 8.300 nan 0.000 0.455 196 T N 2.814 117.578 114.554 0.349 0.000 2.823 196 T HA 0.399 4.773 4.350 0.040 0.000 0.279 196 T C -0.600 174.301 174.700 0.334 0.000 0.998 196 T CA -0.964 61.230 62.100 0.156 0.000 0.994 196 T CB 0.595 69.446 68.868 -0.028 0.000 0.960 196 T HN 0.054 nan 8.240 nan 0.000 0.448 197 F N 4.561 124.616 119.950 0.176 0.000 2.626 197 F HA 0.732 5.387 4.527 0.213 0.000 0.311 197 F C -1.333 174.582 175.800 0.191 0.000 1.088 197 F CA -1.330 56.803 58.000 0.220 0.000 0.949 197 F CB 0.988 40.173 39.000 0.308 0.000 1.322 197 F HN 0.129 nan 8.300 nan 0.000 0.461 198 L N 3.199 124.614 121.223 0.320 0.000 2.415 198 L HA 0.459 4.919 4.340 0.201 0.000 0.268 198 L C -0.898 176.153 176.870 0.301 0.000 0.984 198 L CA 0.035 55.016 54.840 0.236 0.000 0.853 198 L CB 0.922 43.065 42.059 0.140 0.000 1.215 198 L HN 0.024 nan 8.230 nan 0.000 0.419 199 I N 4.509 125.302 120.570 0.372 0.000 2.330 199 I HA 0.485 4.797 4.170 0.237 0.000 0.289 199 I C -0.141 176.088 176.117 0.186 0.000 1.001 199 I CA -1.004 60.473 61.300 0.295 0.000 1.193 199 I CB 0.701 38.920 38.000 0.365 0.000 1.345 199 I HN 0.036 nan 8.210 nan 0.000 0.461 200 K N 6.201 126.680 120.400 0.130 0.000 2.422 200 K HA 0.651 5.013 4.320 0.071 0.000 0.251 200 K C -0.140 176.504 176.600 0.074 0.000 0.933 200 K CA -1.199 55.139 56.287 0.084 0.000 0.798 200 K CB 1.427 33.968 32.500 0.069 0.000 1.238 200 K HN 0.035 nan 8.250 nan 0.000 0.428 201 S N 1.929 117.663 115.700 0.057 0.000 2.541 201 S HA 0.342 4.848 4.470 0.061 0.000 0.271 201 S C -1.903 172.722 174.600 0.042 0.000 1.133 201 S CA -1.865 56.370 58.200 0.058 0.000 0.876 201 S CB 1.519 64.764 63.200 0.076 0.000 1.105 201 S HN 0.114 nan 8.310 nan 0.000 0.470 202 P HA 0.107 4.541 4.420 0.022 0.000 0.237 202 P C -0.744 176.577 177.300 0.035 0.000 1.178 202 P CA 0.687 63.806 63.100 0.032 0.000 0.766 202 P CB 0.125 31.842 31.700 0.030 0.000 0.876 203 D N -0.633 119.799 120.400 0.053 0.000 2.252 203 D HA 0.111 4.788 4.640 0.063 0.000 0.245 203 D C 1.250 177.563 176.300 0.021 0.000 1.009 203 D CA -0.308 53.736 54.000 0.073 0.000 0.870 203 D CB 1.724 42.618 40.800 0.158 0.000 1.251 203 D HN -0.076 nan 8.370 nan 0.000 0.460 204 S N 0.011 115.688 115.700 -0.038 0.000 2.474 204 S HA -0.196 4.170 4.470 -0.174 0.000 0.235 204 S C 0.445 174.786 174.600 -0.432 0.000 0.997 204 S CA 0.828 58.881 58.200 -0.244 0.000 0.949 204 S CB -0.081 62.929 63.200 -0.317 0.000 0.766 204 S HN 0.112 nan 8.310 nan 0.000 0.517 205 H N 2.772 121.904 119.070 0.103 0.000 2.530 205 H HA 0.478 5.036 4.556 0.003 0.000 0.246 205 H C -2.447 172.991 175.328 0.184 0.000 1.346 205 H CA -2.691 53.410 56.048 0.089 0.000 1.424 205 H CB 0.301 30.093 29.762 0.049 0.000 1.445 205 H HN -0.103 nan 8.280 nan 0.000 0.511 206 P HA 0.192 4.930 4.420 0.203 -0.197 0.272 206 P C -0.257 177.202 177.300 0.264 0.000 1.230 206 P CA -0.413 62.806 63.100 0.198 0.000 0.788 206 P CB 0.835 32.605 31.700 0.117 0.000 0.949 207 A N 1.105 124.055 122.820 0.216 0.000 2.610 207 A HA 0.358 4.810 4.320 0.219 0.000 0.291 207 A C 0.100 177.751 177.584 0.112 0.000 1.086 207 A CA -0.642 51.501 52.037 0.176 0.000 0.677 207 A CB 1.983 21.022 19.000 0.064 0.000 1.278 207 A HN -0.052 nan 8.150 nan 0.000 0.414 208 D N -0.896 119.552 120.400 0.080 0.000 2.454 208 D HA 0.163 4.882 4.640 0.131 0.000 0.219 208 D C 0.841 177.199 176.300 0.097 0.000 1.081 208 D CA -0.072 53.981 54.000 0.088 0.000 0.867 208 D CB 1.206 42.028 40.800 0.037 0.000 1.054 208 D HN 0.236 nan 8.370 nan 0.000 0.500 209 G N -0.126 108.720 108.800 0.076 0.000 2.369 209 G HA2 -0.005 3.990 3.960 0.059 0.000 0.295 209 G HA3 -0.005 4.027 3.960 0.121 0.000 0.295 209 G C -2.025 172.877 174.900 0.002 0.000 1.298 209 G CA -0.576 44.565 45.100 0.069 0.000 0.940 209 G HN -0.559 nan 8.290 nan 0.000 0.536 210 I N 0.295 120.841 120.570 -0.040 0.000 2.689 210 I HA 0.546 4.648 4.170 -0.114 0.000 0.299 210 I C -0.431 175.625 176.117 -0.102 0.000 1.059 210 I CA -0.628 60.608 61.300 -0.107 0.000 1.055 210 I CB 2.298 40.212 38.000 -0.144 0.000 1.243 210 I HN 0.067 nan 8.210 nan 0.000 0.425 211 A N 4.758 127.503 122.820 -0.123 0.000 2.475 211 A HA 0.566 4.904 4.320 0.030 0.000 0.301 211 A C -0.360 177.188 177.584 -0.060 0.000 1.059 211 A CA -0.786 51.230 52.037 -0.035 0.000 0.710 211 A CB 1.475 20.466 19.000 -0.015 0.000 1.288 211 A HN 0.223 nan 8.150 nan 0.000 0.408 212 F N 4.218 124.131 119.950 -0.062 0.000 2.404 212 F HA 0.645 5.018 4.527 -0.256 0.000 0.345 212 F C -0.829 175.047 175.800 0.127 0.000 1.110 212 F CA -2.388 55.582 58.000 -0.050 0.000 1.130 212 F CB 0.614 39.698 39.000 0.139 0.000 1.129 212 F HN -0.111 nan 8.300 nan 0.000 0.500 213 F N 6.659 126.036 119.950 -0.956 0.000 2.629 213 F HA 0.660 4.893 4.527 -0.491 0.000 0.316 213 F C -1.148 174.170 175.800 -0.804 0.000 1.081 213 F CA -2.214 55.379 58.000 -0.680 0.000 0.954 213 F CB 0.834 39.594 39.000 -0.400 0.000 1.337 213 F HN 0.042 nan 8.300 nan 0.000 0.474 214 I N 1.859 122.215 120.570 -0.357 0.000 2.533 214 I HA 0.562 4.440 4.170 -0.487 0.000 0.290 214 I C -0.142 175.952 176.117 -0.038 0.000 1.056 214 I CA -0.810 60.301 61.300 -0.315 0.000 1.057 214 I CB 1.419 39.255 38.000 -0.275 0.000 1.240 214 I HN 0.026 nan 8.210 nan 0.000 0.423 215 S N 5.993 121.683 115.700 -0.016 0.000 2.638 215 S HA 0.524 5.027 4.470 0.053 0.000 0.274 215 S C 0.168 174.792 174.600 0.040 0.000 1.157 215 S CA -1.096 57.143 58.200 0.066 0.000 0.826 215 S CB 1.359 64.658 63.200 0.165 0.000 1.139 215 S HN 0.096 nan 8.310 nan 0.000 0.474 216 N N 2.116 120.843 118.700 0.044 0.000 2.292 216 N HA -0.047 4.732 4.740 0.066 0.000 0.242 216 N C 2.409 177.941 175.510 0.036 0.000 1.243 216 N CA 0.256 53.334 53.050 0.046 0.000 0.851 216 N CB 0.478 38.984 38.487 0.031 0.000 1.093 216 N HN 0.124 nan 8.380 nan 0.000 0.450 217 I N -2.194 118.400 120.570 0.040 0.000 2.361 217 I HA -0.235 3.944 4.170 0.016 0.000 0.251 217 I C 0.312 176.414 176.117 -0.025 0.000 1.133 217 I CA 1.114 62.421 61.300 0.011 0.000 1.413 217 I CB -0.352 37.652 38.000 0.008 0.000 1.073 217 I HN 0.124 nan 8.210 nan 0.000 0.424 218 D N 0.957 121.343 120.400 -0.023 0.000 2.358 218 D HA 0.083 4.689 4.640 -0.057 0.000 0.224 218 D C 0.811 177.093 176.300 -0.030 0.000 1.123 218 D CA -0.170 53.807 54.000 -0.038 0.000 0.833 218 D CB -0.264 40.512 40.800 -0.039 0.000 0.946 218 D HN 0.253 nan 8.370 nan 0.000 0.505 219 S N -0.486 115.208 115.700 -0.011 0.000 2.558 219 S HA -0.073 4.377 4.470 -0.034 0.000 0.288 219 S C 0.125 174.705 174.600 -0.033 0.000 1.318 219 S CA 0.008 58.198 58.200 -0.015 0.000 1.056 219 S CB 0.307 63.529 63.200 0.037 0.000 0.853 219 S HN 0.017 nan 8.310 nan 0.000 0.505 220 S N 2.511 118.170 115.700 -0.068 0.000 2.627 220 S HA 0.494 4.925 4.470 -0.066 0.000 0.283 220 S C -0.611 173.914 174.600 -0.126 0.000 1.127 220 S CA -0.762 57.390 58.200 -0.080 0.000 0.863 220 S CB 0.949 64.109 63.200 -0.067 0.000 1.121 220 S HN 0.740 nan 8.310 nan 0.000 0.479 221 I N 3.797 124.292 120.570 -0.126 0.000 2.668 221 I HA 0.037 4.076 4.170 -0.219 0.000 0.285 221 I C -1.901 174.140 176.117 -0.128 0.000 1.168 221 I CA -1.335 59.871 61.300 -0.156 0.000 1.424 221 I CB 0.239 38.162 38.000 -0.128 0.000 1.377 221 I HN 0.069 nan 8.210 nan 0.000 0.560 222 P HA -0.016 4.355 4.420 -0.083 0.000 0.271 222 P C -0.279 176.977 177.300 -0.074 0.000 1.218 222 P CA -0.474 62.567 63.100 -0.098 0.000 0.780 222 P CB 0.556 32.199 31.700 -0.095 0.000 0.901 223 S N 3.420 119.088 115.700 -0.053 0.000 2.558 223 S HA -0.132 4.311 4.470 -0.046 0.000 0.293 223 S C 2.269 176.847 174.600 -0.037 0.000 1.292 223 S CA 0.007 58.181 58.200 -0.043 0.000 1.063 223 S CB 0.100 63.281 63.200 -0.033 0.000 0.831 223 S HN -0.022 nan 8.310 nan 0.000 0.499 224 G N 2.811 111.588 108.800 -0.037 0.000 2.179 224 G HA2 -0.119 3.827 3.960 -0.024 0.000 0.257 224 G HA3 -0.119 3.823 3.960 -0.031 0.000 0.257 224 G C -0.171 174.711 174.900 -0.030 0.000 1.010 224 G CA 0.066 45.148 45.100 -0.031 0.000 0.736 224 G HN 0.342 nan 8.290 nan 0.000 0.513 225 S N 1.455 117.128 115.700 -0.044 0.000 2.622 225 S HA 0.209 4.665 4.470 -0.023 0.000 0.236 225 S C 0.856 175.425 174.600 -0.052 0.000 0.956 225 S CA -0.935 57.237 58.200 -0.047 0.000 0.971 225 S CB 0.106 63.258 63.200 -0.081 0.000 0.782 225 S HN -0.041 nan 8.310 nan 0.000 0.468 226 T N 0.429 114.956 114.554 -0.045 0.000 2.680 226 T HA -0.072 4.248 4.350 -0.049 0.000 0.314 226 T C 1.783 176.464 174.700 -0.031 0.000 1.045 226 T CA -0.306 61.769 62.100 -0.042 0.000 1.025 226 T CB 0.613 69.457 68.868 -0.039 0.000 1.000 226 T HN -0.435 nan 8.240 nan 0.000 0.535 227 G N 2.404 111.186 108.800 -0.030 0.000 2.583 227 G HA2 -0.370 3.568 3.960 -0.036 0.000 0.292 227 G HA3 -0.370 3.569 3.960 -0.034 0.000 0.292 227 G C 1.070 175.963 174.900 -0.012 0.000 1.203 227 G CA -0.396 44.687 45.100 -0.030 0.000 0.987 227 G HN 0.381 nan 8.290 nan 0.000 0.554 228 R N 0.909 121.406 120.500 -0.005 0.000 2.241 228 R HA -0.086 4.281 4.340 0.044 0.000 0.224 228 R C 2.251 178.582 176.300 0.051 0.000 1.101 228 R CA 0.666 56.784 56.100 0.030 0.000 0.995 228 R CB -0.357 29.963 30.300 0.034 0.000 0.870 228 R HN 0.113 nan 8.270 nan 0.000 0.463 229 L N 0.654 121.901 121.223 0.041 0.000 2.558 229 L HA 0.167 4.592 4.340 0.142 0.000 0.225 229 L C 0.852 177.752 176.870 0.050 0.000 1.128 229 L CA 0.166 55.056 54.840 0.083 0.000 0.868 229 L CB -0.210 41.891 42.059 0.069 0.000 1.006 229 L HN -0.022 nan 8.230 nan 0.000 0.454 230 L N -1.633 119.587 121.223 -0.005 0.000 4.496 230 L HA -0.314 3.998 4.340 -0.046 0.000 0.419 230 L C 0.654 177.434 176.870 -0.151 0.000 1.139 230 L CA -0.618 54.190 54.840 -0.054 0.000 0.975 230 L CB -2.025 40.023 42.059 -0.018 0.000 2.099 230 L HN 0.117 nan 8.230 nan 0.000 0.818 231 G N -1.037 107.668 108.800 -0.159 0.000 2.155 231 G HA2 -0.263 3.552 3.960 -0.241 0.000 0.257 231 G HA3 -0.263 3.585 3.960 -0.186 0.000 0.257 231 G C 0.645 175.308 174.900 -0.394 0.000 0.983 231 G CA 0.151 45.109 45.100 -0.236 0.000 0.676 231 G HN 0.398 nan 8.290 nan 0.000 0.528 232 L N -1.505 119.447 121.223 -0.452 0.000 2.467 232 L HA 0.295 4.107 4.340 -0.879 0.000 0.213 232 L C -0.562 175.741 176.870 -0.944 0.000 1.053 232 L CA -0.309 54.028 54.840 -0.838 0.000 0.847 232 L CB 0.298 41.726 42.059 -1.052 0.000 1.075 232 L HN -0.514 nan 8.230 nan 0.000 0.479 233 F N 0.087 119.951 119.950 -0.144 0.000 2.563 233 F HA 0.368 4.834 4.527 -0.101 0.000 0.316 233 F C -2.213 173.538 175.800 -0.082 0.000 1.076 233 F CA -3.282 54.657 58.000 -0.101 0.000 0.921 233 F CB 1.242 40.196 39.000 -0.077 0.000 1.209 233 F HN -0.681 nan 8.300 nan 0.000 0.462 234 P HA 0.093 4.519 4.420 0.011 0.000 0.235 234 P C -0.473 176.856 177.300 0.049 0.000 1.177 234 P CA -0.206 62.922 63.100 0.046 0.000 0.785 234 P CB 0.280 31.996 31.700 0.027 0.000 0.885 235 D N -1.728 118.715 120.400 0.072 0.000 2.692 235 D HA 0.108 4.761 4.640 0.021 0.000 0.303 235 D C 0.142 176.446 176.300 0.007 0.000 1.278 235 D CA -0.842 53.175 54.000 0.028 0.000 0.852 235 D CB -0.270 40.535 40.800 0.008 0.000 1.375 235 D HN -0.708 nan 8.370 nan 0.000 0.453 236 A N -0.572 122.233 122.820 -0.026 0.000 2.415 236 A HA 0.176 4.441 4.320 -0.091 0.000 0.248 236 A C 0.182 177.709 177.584 -0.096 0.000 1.299 236 A CA -0.363 51.635 52.037 -0.066 0.000 0.899 236 A CB -0.363 18.612 19.000 -0.042 0.000 0.997 236 A HN 0.086 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.648 118.700 -0.087 0.000 1.763 237 N HA 0.000 4.697 4.740 -0.072 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 237 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667