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 1atg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKVVTATNF LGTLEQLAGQ FAKQTGHAVV ISSGSSGPVY AQIVNGAPYN DATA SEQUENCE VFFSADEKSP EKLDNQGFAL PGSRFTYAIG KLVLWSAKPG LVDNQGKVLA DATA SEQUENCE GNGWRHIAIS NPQIAPYGLA GTQVLTHLGL LDKLTAQERI VEANSVGQAH DATA SEQUENCE SQTASGAADL GFVALAQIIQ AAAKIPGSHW FPPANYYEPI VQQAVITKST DATA SEQUENCE AEKANAEQFM SWMKGPKAVA IIKAAGYVLP Q 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.004 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 L N 1.376 122.585 121.223 -0.023 0.000 2.410 3 L HA 0.455 4.801 4.340 0.011 0.000 0.273 3 L C 0.215 177.067 176.870 -0.030 0.000 1.152 3 L CA 0.336 55.145 54.840 -0.053 0.000 0.855 3 L CB 0.882 42.852 42.059 -0.149 0.000 1.129 3 L HN 0.390 nan 8.230 nan 0.000 0.463 4 K N 4.482 124.898 120.400 0.026 0.000 2.316 4 K HA 0.515 4.842 4.320 0.011 0.000 0.267 4 K C -1.264 175.418 176.600 0.137 0.000 1.025 4 K CA -0.551 55.799 56.287 0.106 0.000 0.896 4 K CB 1.489 34.083 32.500 0.158 0.000 1.124 4 K HN 0.334 nan 8.250 nan 0.000 0.451 5 V N 3.561 123.520 119.914 0.075 0.000 2.495 5 V HA 0.325 4.451 4.120 0.011 0.000 0.298 5 V C -0.602 175.477 176.094 -0.025 0.000 1.031 5 V CA -0.965 61.369 62.300 0.057 0.000 0.871 5 V CB 1.800 33.678 31.823 0.091 0.000 0.988 5 V HN 0.474 nan 8.190 nan 0.000 0.432 6 V N 4.553 124.368 119.914 -0.165 0.000 2.513 6 V HA 0.780 4.906 4.120 0.011 0.000 0.299 6 V C -0.109 176.057 176.094 0.120 0.000 1.035 6 V CA 0.176 62.288 62.300 -0.313 0.000 0.889 6 V CB 2.188 33.353 31.823 -1.097 0.000 0.988 6 V HN 1.013 nan 8.190 nan 0.000 0.440 7 T N 5.141 119.793 114.554 0.162 0.000 2.900 7 T HA 0.734 5.090 4.350 0.011 0.000 0.295 7 T C -0.104 174.754 174.700 0.264 0.000 1.044 7 T CA 0.134 62.419 62.100 0.308 0.000 0.995 7 T CB 1.389 70.441 68.868 0.307 0.000 1.072 7 T HN 1.396 nan 8.240 nan 0.000 0.473 8 A N 2.536 125.544 122.820 0.314 0.000 2.561 8 A HA 0.320 4.647 4.320 0.011 0.000 0.234 8 A C 1.831 179.539 177.584 0.206 0.000 1.055 8 A CA 0.647 52.842 52.037 0.263 0.000 0.756 8 A CB -0.276 18.880 19.000 0.260 0.000 0.986 8 A HN 1.186 nan 8.150 nan 0.000 0.505 9 T N 0.279 114.921 114.554 0.147 0.000 2.833 9 T HA -0.260 4.097 4.350 0.011 0.000 0.269 9 T C 1.329 176.059 174.700 0.051 0.000 1.054 9 T CA 1.773 63.927 62.100 0.090 0.000 1.135 9 T CB -0.878 68.030 68.868 0.065 0.000 0.869 9 T HN 0.932 nan 8.240 nan 0.000 0.466 10 N N 0.532 119.247 118.700 0.026 0.000 2.137 10 N HA -0.152 4.595 4.740 0.011 0.000 0.190 10 N C 1.389 176.968 175.510 0.116 0.000 1.017 10 N CA 1.277 54.271 53.050 -0.093 0.000 0.859 10 N CB -0.874 37.409 38.487 -0.340 0.000 1.002 10 N HN 0.441 nan 8.380 nan 0.000 0.428 11 F N -0.194 119.775 119.950 0.031 0.000 2.765 11 F HA 0.362 4.895 4.527 0.010 0.000 0.302 11 F C 1.530 177.312 175.800 -0.031 0.000 1.111 11 F CA -0.741 57.277 58.000 0.030 0.000 1.359 11 F CB -0.020 38.975 39.000 -0.009 0.000 1.097 11 F HN 0.072 nan 8.300 nan 0.000 0.577 12 L N 0.630 121.846 121.223 -0.012 0.000 1.989 12 L HA -0.029 4.317 4.340 0.011 0.000 0.211 12 L C 2.452 179.222 176.870 -0.166 0.000 1.071 12 L CA 2.531 57.324 54.840 -0.079 0.000 0.749 12 L CB -1.446 40.598 42.059 -0.025 0.000 0.890 12 L HN 0.169 nan 8.230 nan 0.000 0.431 13 G N -2.190 106.518 108.800 -0.154 0.000 2.422 13 G HA2 -0.239 3.727 3.960 0.011 0.000 0.218 13 G HA3 -0.239 3.727 3.960 0.011 0.000 0.218 13 G C 1.414 176.188 174.900 -0.210 0.000 1.146 13 G CA 1.196 46.205 45.100 -0.151 0.000 0.769 13 G HN 0.468 nan 8.290 nan 0.000 0.547 14 T N 1.040 115.397 114.554 -0.328 0.000 2.777 14 T HA -0.089 4.268 4.350 0.011 0.000 0.266 14 T C 2.208 176.545 174.700 -0.605 0.000 1.040 14 T CA 1.056 62.885 62.100 -0.453 0.000 1.141 14 T CB -0.187 68.358 68.868 -0.538 0.000 0.868 14 T HN 0.132 nan 8.240 nan 0.000 0.444 15 L N 1.451 122.181 121.223 -0.822 0.000 2.141 15 L HA 0.003 4.349 4.340 0.011 0.000 0.209 15 L C 2.200 178.954 176.870 -0.194 0.000 1.094 15 L CA 1.678 56.204 54.840 -0.523 0.000 0.763 15 L CB -0.617 41.194 42.059 -0.415 0.000 0.908 15 L HN 0.243 nan 8.230 nan 0.000 0.437 16 E N -0.933 119.169 120.200 -0.163 0.000 2.077 16 E HA -0.265 4.091 4.350 0.011 0.000 0.193 16 E C 2.135 178.713 176.600 -0.036 0.000 0.989 16 E CA 1.511 57.867 56.400 -0.072 0.000 0.800 16 E CB -0.148 29.513 29.700 -0.065 0.000 0.746 16 E HN 0.649 nan 8.360 nan 0.000 0.452 17 Q N 0.398 120.166 119.800 -0.055 0.000 2.050 17 Q HA -0.156 4.191 4.340 0.011 0.000 0.202 17 Q C 2.368 178.419 176.000 0.084 0.000 0.980 17 Q CA 1.100 56.905 55.803 0.003 0.000 0.840 17 Q CB -0.123 28.606 28.738 -0.015 0.000 0.898 17 Q HN 0.287 nan 8.270 nan 0.000 0.424 18 L N 0.194 121.474 121.223 0.095 0.000 2.017 18 L HA -0.203 4.143 4.340 0.011 0.000 0.208 18 L C 2.560 179.621 176.870 0.319 0.000 1.073 18 L CA 1.092 56.126 54.840 0.323 0.000 0.745 18 L CB -0.658 41.587 42.059 0.310 0.000 0.894 18 L HN 0.224 nan 8.230 nan 0.000 0.432 19 A N 0.288 123.214 122.820 0.178 0.000 1.908 19 A HA -0.160 4.166 4.320 0.011 0.000 0.218 19 A C 2.406 180.048 177.584 0.097 0.000 1.181 19 A CA 1.855 53.960 52.037 0.113 0.000 0.627 19 A CB -1.361 17.654 19.000 0.025 0.000 0.818 19 A HN 0.465 nan 8.150 nan 0.000 0.445 20 G N -0.963 107.884 108.800 0.078 0.000 2.421 20 G HA2 -0.279 3.688 3.960 0.011 0.000 0.216 20 G HA3 -0.279 3.688 3.960 0.011 0.000 0.216 20 G C 1.633 176.577 174.900 0.073 0.000 1.171 20 G CA 1.383 46.517 45.100 0.057 0.000 0.775 20 G HN 0.565 nan 8.290 nan 0.000 0.543 21 Q N -0.298 119.588 119.800 0.144 0.000 2.079 21 Q HA -0.025 4.321 4.340 0.011 0.000 0.200 21 Q C 2.076 178.131 176.000 0.092 0.000 0.974 21 Q CA 1.157 57.075 55.803 0.191 0.000 0.840 21 Q CB -0.605 28.357 28.738 0.374 0.000 0.898 21 Q HN 0.399 nan 8.270 nan 0.000 0.430 22 F N 0.282 120.056 119.950 -0.294 0.000 2.171 22 F HA -0.043 4.490 4.527 0.011 0.000 0.300 22 F C 1.882 177.511 175.800 -0.286 0.000 1.090 22 F CA 1.434 59.039 58.000 -0.659 0.000 1.293 22 F CB -0.645 37.847 39.000 -0.847 0.000 1.013 22 F HN 0.154 nan 8.300 nan 0.000 0.486 23 A N 0.233 122.966 122.820 -0.144 0.000 1.898 23 A HA -0.207 4.119 4.320 0.011 0.000 0.216 23 A C 2.330 179.814 177.584 -0.166 0.000 1.181 23 A CA 1.743 53.679 52.037 -0.169 0.000 0.620 23 A CB -0.840 18.127 19.000 -0.056 0.000 0.819 23 A HN 0.451 nan 8.150 nan 0.000 0.442 24 K N -0.389 119.956 120.400 -0.093 0.000 2.032 24 K HA -0.227 4.100 4.320 0.011 0.000 0.209 24 K C 2.180 178.726 176.600 -0.091 0.000 1.048 24 K CA 1.850 58.099 56.287 -0.064 0.000 0.927 24 K CB -0.236 32.261 32.500 -0.006 0.000 0.712 24 K HN 0.630 nan 8.250 nan 0.000 0.441 25 Q N -0.681 119.052 119.800 -0.111 0.000 2.083 25 Q HA -0.095 4.252 4.340 0.011 0.000 0.198 25 Q C 1.862 177.747 176.000 -0.192 0.000 0.969 25 Q CA 1.974 57.716 55.803 -0.101 0.000 0.838 25 Q CB 0.208 28.928 28.738 -0.030 0.000 0.900 25 Q HN 0.567 nan 8.270 nan 0.000 0.436 26 T N -5.381 108.956 114.554 -0.362 0.000 2.971 26 T HA 0.345 4.702 4.350 0.011 0.000 0.252 26 T C 1.341 175.786 174.700 -0.424 0.000 1.022 26 T CA 0.533 62.393 62.100 -0.400 0.000 0.980 26 T CB 1.015 69.520 68.868 -0.605 0.000 1.044 26 T HN 0.391 nan 8.240 nan 0.000 0.501 27 G N 1.436 110.017 108.800 -0.365 0.000 2.176 27 G HA2 -0.219 3.748 3.960 0.011 0.000 0.253 27 G HA3 -0.219 3.748 3.960 0.011 0.000 0.253 27 G C -0.060 174.636 174.900 -0.340 0.000 0.979 27 G CA 0.128 45.038 45.100 -0.316 0.000 0.641 27 G HN 0.721 nan 8.290 nan 0.000 0.530 28 H N 0.913 119.808 119.070 -0.292 0.000 2.580 28 H HA 0.619 5.181 4.556 0.011 0.000 0.322 28 H C 0.615 175.877 175.328 -0.111 0.000 1.082 28 H CA 0.557 56.491 56.048 -0.190 0.000 1.383 28 H CB 1.480 31.133 29.762 -0.182 0.000 1.450 28 H HN 0.562 nan 8.280 nan 0.000 0.505 29 A N 3.767 126.633 122.820 0.077 0.000 2.312 29 A HA 0.523 4.850 4.320 0.011 0.000 0.326 29 A C -0.243 177.360 177.584 0.032 0.000 1.172 29 A CA -0.592 51.468 52.037 0.037 0.000 0.821 29 A CB 0.934 19.940 19.000 0.009 0.000 1.166 29 A HN 0.458 nan 8.150 nan 0.000 0.493 30 V N 2.124 122.032 119.914 -0.009 0.000 2.667 30 V HA 0.421 4.548 4.120 0.011 0.000 0.308 30 V C -0.353 175.720 176.094 -0.035 0.000 1.048 30 V CA -0.510 61.746 62.300 -0.073 0.000 0.928 30 V CB 1.935 33.636 31.823 -0.202 0.000 1.004 30 V HN 0.637 nan 8.190 nan 0.000 0.444 31 V N 5.828 125.731 119.914 -0.019 0.000 2.347 31 V HA 0.457 4.583 4.120 0.011 0.000 0.280 31 V C -0.073 176.038 176.094 0.029 0.000 1.021 31 V CA -0.278 62.031 62.300 0.015 0.000 0.847 31 V CB 1.240 33.084 31.823 0.035 0.000 0.990 31 V HN 0.608 nan 8.190 nan 0.000 0.444 32 I N 3.950 124.535 120.570 0.025 0.000 2.385 32 I HA 0.488 4.664 4.170 0.011 0.000 0.294 32 I C 0.381 176.525 176.117 0.046 0.000 0.988 32 I CA 0.305 61.623 61.300 0.030 0.000 1.265 32 I CB 1.698 39.705 38.000 0.012 0.000 1.388 32 I HN 0.558 nan 8.210 nan 0.000 0.480 33 S N 3.227 118.946 115.700 0.032 0.000 2.634 33 S HA 0.780 5.256 4.470 0.011 0.000 0.296 33 S C -0.717 173.878 174.600 -0.007 0.000 1.104 33 S CA -0.736 57.483 58.200 0.032 0.000 0.920 33 S CB 2.109 65.363 63.200 0.090 0.000 1.111 33 S HN 0.757 nan 8.310 nan 0.000 0.493 34 S N -0.236 115.476 115.700 0.020 0.000 2.570 34 S HA 0.969 5.445 4.470 0.011 0.000 0.270 34 S C -0.467 174.163 174.600 0.050 0.000 1.149 34 S CA -0.532 57.692 58.200 0.039 0.000 0.837 34 S CB 1.667 64.899 63.200 0.055 0.000 1.124 34 S HN 1.315 nan 8.310 nan 0.000 0.465 35 G N 0.606 109.451 108.800 0.073 0.000 2.441 35 G HA2 0.567 4.534 3.960 0.011 0.000 0.294 35 G HA3 0.567 4.534 3.960 0.011 0.000 0.294 35 G C -0.706 174.261 174.900 0.112 0.000 1.393 35 G CA -0.192 44.955 45.100 0.078 0.000 0.796 35 G HN 1.577 nan 8.290 nan 0.000 0.494 36 S N -0.099 115.666 115.700 0.109 0.000 2.579 36 S HA 0.348 4.824 4.470 0.011 0.000 0.275 36 S C 1.467 176.168 174.600 0.168 0.000 1.345 36 S CA 0.523 58.804 58.200 0.134 0.000 1.031 36 S CB 1.496 64.768 63.200 0.120 0.000 0.892 36 S HN 0.786 nan 8.310 nan 0.000 0.529 37 S N 2.383 118.210 115.700 0.212 0.000 2.370 37 S HA -0.046 4.430 4.470 0.011 0.000 0.226 37 S C 2.155 176.907 174.600 0.252 0.000 1.033 37 S CA 1.313 59.693 58.200 0.300 0.000 1.011 37 S CB -1.155 62.199 63.200 0.256 0.000 0.852 37 S HN 0.945 nan 8.310 nan 0.000 0.457 38 G N 2.669 111.567 108.800 0.164 0.000 2.480 38 G HA2 -0.157 3.810 3.960 0.011 0.000 0.216 38 G HA3 -0.157 3.810 3.960 0.011 0.000 0.216 38 G C -0.825 174.166 174.900 0.153 0.000 1.200 38 G CA 0.897 46.080 45.100 0.139 0.000 0.782 38 G HN 0.429 nan 8.290 nan 0.000 0.554 39 P HA -0.037 nan 4.420 nan 0.000 0.216 39 P C 2.118 179.424 177.300 0.010 0.000 1.150 39 P CA 0.754 63.890 63.100 0.059 0.000 0.837 39 P CB -0.167 31.565 31.700 0.053 0.000 0.786 40 V N -1.042 118.865 119.914 -0.011 0.000 2.343 40 V HA -0.266 3.861 4.120 0.011 0.000 0.247 40 V C 2.423 178.309 176.094 -0.346 0.000 1.051 40 V CA 1.766 63.955 62.300 -0.184 0.000 1.036 40 V CB -1.465 30.216 31.823 -0.236 0.000 0.654 40 V HN 0.039 nan 8.190 nan 0.000 0.451 41 Y N 1.770 121.860 120.300 -0.351 0.000 2.114 41 Y HA -0.295 4.260 4.550 0.009 0.000 0.282 41 Y C 2.370 178.128 175.900 -0.236 0.000 1.165 41 Y CA 1.914 59.838 58.100 -0.293 0.000 1.148 41 Y CB -0.615 37.812 38.460 -0.056 0.000 0.972 41 Y HN 0.140 nan 8.280 nan 0.000 0.504 42 A N 0.202 122.921 122.820 -0.170 0.000 1.933 42 A HA -0.234 4.093 4.320 0.011 0.000 0.218 42 A C 2.097 179.506 177.584 -0.290 0.000 1.175 42 A CA 1.850 53.736 52.037 -0.251 0.000 0.628 42 A CB -0.742 18.242 19.000 -0.027 0.000 0.814 42 A HN 0.709 nan 8.150 nan 0.000 0.444 43 Q N -0.502 119.173 119.800 -0.209 0.000 2.084 43 Q HA -0.090 4.257 4.340 0.011 0.000 0.202 43 Q C 1.981 177.841 176.000 -0.234 0.000 0.978 43 Q CA 1.573 57.280 55.803 -0.160 0.000 0.844 43 Q CB -0.319 28.389 28.738 -0.049 0.000 0.898 43 Q HN 0.748 nan 8.270 nan 0.000 0.426 44 I N -0.170 120.201 120.570 -0.333 0.000 2.179 44 I HA -0.252 3.924 4.170 0.011 0.000 0.242 44 I C 2.103 177.862 176.117 -0.597 0.000 1.088 44 I CA 0.821 61.902 61.300 -0.365 0.000 1.357 44 I CB -0.231 37.541 38.000 -0.380 0.000 1.051 44 I HN 0.041 nan 8.210 nan 0.000 0.409 45 V N 0.837 120.209 119.914 -0.904 0.000 2.490 45 V HA -0.255 3.871 4.120 0.011 0.000 0.250 45 V C 1.685 177.443 176.094 -0.560 0.000 1.061 45 V CA 1.822 63.395 62.300 -1.213 0.000 1.064 45 V CB -0.891 30.316 31.823 -1.028 0.000 0.670 45 V HN 0.461 nan 8.190 nan 0.000 0.461 46 N N 0.257 118.748 118.700 -0.347 0.000 2.362 46 N HA 0.164 4.911 4.740 0.011 0.000 0.211 46 N C 1.187 176.624 175.510 -0.122 0.000 1.170 46 N CA 0.764 53.711 53.050 -0.171 0.000 0.828 46 N CB 0.019 38.424 38.487 -0.137 0.000 1.034 46 N HN 0.451 nan 8.380 nan 0.000 0.475 47 G N -0.983 107.744 108.800 -0.121 0.000 2.148 47 G HA2 -0.269 3.697 3.960 0.011 0.000 0.254 47 G HA3 -0.269 3.697 3.960 0.011 0.000 0.254 47 G C 0.288 175.127 174.900 -0.102 0.000 0.981 47 G CA 0.180 45.245 45.100 -0.058 0.000 0.670 47 G HN 0.687 nan 8.290 nan 0.000 0.528 48 A N 0.856 123.584 122.820 -0.154 0.000 2.567 48 A HA 0.492 4.819 4.320 0.011 0.000 0.240 48 A C -0.682 176.725 177.584 -0.295 0.000 1.053 48 A CA 0.197 52.082 52.037 -0.254 0.000 0.755 48 A CB 0.243 19.093 19.000 -0.251 0.000 0.978 48 A HN 0.346 nan 8.150 nan 0.000 0.507 49 P HA 0.219 nan 4.420 nan 0.000 0.225 49 P C -1.197 175.928 177.300 -0.292 0.000 1.813 49 P CA 0.231 63.177 63.100 -0.257 0.000 1.013 49 P CB -0.420 31.165 31.700 -0.193 0.000 1.961 50 Y N 0.472 120.756 120.300 -0.026 0.000 2.419 50 Y HA 0.286 4.842 4.550 0.010 0.000 0.328 50 Y C 1.771 177.670 175.900 -0.001 0.000 1.162 50 Y CA -0.581 57.510 58.100 -0.015 0.000 1.174 50 Y CB 1.081 39.528 38.460 -0.023 0.000 1.228 50 Y HN 0.032 nan 8.280 nan 0.000 0.473 51 N N -0.376 118.436 118.700 0.186 0.000 2.387 51 N HA 0.156 4.903 4.740 0.011 0.000 0.176 51 N C -1.003 174.560 175.510 0.088 0.000 1.022 51 N CA 0.440 53.552 53.050 0.102 0.000 0.883 51 N CB 0.619 39.143 38.487 0.061 0.000 1.019 51 N HN 0.179 nan 8.380 nan 0.000 0.435 52 V N 0.770 120.731 119.914 0.078 0.000 2.841 52 V HA 0.407 4.533 4.120 0.011 0.000 0.310 52 V C -1.691 174.398 176.094 -0.008 0.000 1.090 52 V CA -0.899 61.395 62.300 -0.009 0.000 0.930 52 V CB 2.449 34.243 31.823 -0.048 0.000 1.014 52 V HN 0.011 nan 8.190 nan 0.000 0.425 53 F N 4.913 124.690 119.950 -0.289 0.000 2.518 53 F HA 0.742 5.276 4.527 0.011 0.000 0.323 53 F C -1.396 174.137 175.800 -0.444 0.000 1.129 53 F CA -2.023 55.822 58.000 -0.259 0.000 0.920 53 F CB 1.479 40.408 39.000 -0.118 0.000 1.160 53 F HN 0.329 nan 8.300 nan 0.000 0.440 54 F N 4.413 124.199 119.950 -0.274 0.000 2.334 54 F HA 0.405 4.938 4.527 0.010 0.000 0.367 54 F C 0.675 176.106 175.800 -0.617 0.000 1.115 54 F CA -0.328 57.316 58.000 -0.594 0.000 1.116 54 F CB 1.299 39.954 39.000 -0.576 0.000 1.230 54 F HN 0.474 nan 8.300 nan 0.000 0.484 55 S N 1.736 117.016 115.700 -0.700 0.000 2.693 55 S HA 0.692 5.168 4.470 0.011 0.000 0.276 55 S C 0.909 175.485 174.600 -0.039 0.000 1.192 55 S CA -0.138 57.782 58.200 -0.468 0.000 0.994 55 S CB 1.288 64.142 63.200 -0.577 0.000 1.012 55 S HN 0.694 nan 8.310 nan 0.000 0.550 56 A N 1.397 124.250 122.820 0.055 0.000 2.307 56 A HA 0.310 4.636 4.320 0.011 0.000 0.218 56 A C 0.077 177.644 177.584 -0.028 0.000 1.228 56 A CA 0.176 52.268 52.037 0.092 0.000 0.857 56 A CB -0.529 18.628 19.000 0.261 0.000 0.897 56 A HN 0.859 nan 8.150 nan 0.000 0.495 57 D N -2.629 117.732 120.400 -0.066 0.000 2.744 57 D HA 0.255 4.902 4.640 0.011 0.000 0.304 57 D C 0.184 176.415 176.300 -0.116 0.000 1.179 57 D CA -0.450 53.494 54.000 -0.093 0.000 1.024 57 D CB 0.042 40.808 40.800 -0.058 0.000 1.453 57 D HN -0.028 nan 8.370 nan 0.000 0.529 58 E N -0.688 119.451 120.200 -0.101 0.000 2.251 58 E HA -0.001 4.356 4.350 0.011 0.000 0.194 58 E C 1.548 178.112 176.600 -0.060 0.000 0.964 58 E CA -0.028 56.318 56.400 -0.090 0.000 0.868 58 E CB 0.414 30.065 29.700 -0.082 0.000 0.828 58 E HN 0.437 nan 8.360 nan 0.000 0.481 59 K N 1.362 121.727 120.400 -0.060 0.000 2.020 59 K HA -0.160 4.166 4.320 0.011 0.000 0.212 59 K C 2.241 178.799 176.600 -0.070 0.000 1.050 59 K CA 1.665 57.913 56.287 -0.064 0.000 0.929 59 K CB 0.002 32.455 32.500 -0.079 0.000 0.714 59 K HN -0.087 nan 8.250 nan 0.000 0.443 60 S N 0.782 116.451 115.700 -0.052 0.000 2.348 60 S HA -0.042 4.435 4.470 0.011 0.000 0.221 60 S C -1.121 173.594 174.600 0.191 0.000 1.033 60 S CA 1.403 59.607 58.200 0.007 0.000 1.010 60 S CB -0.735 62.583 63.200 0.196 0.000 0.891 60 S HN 0.308 nan 8.310 nan 0.000 0.442 61 P HA -0.097 nan 4.420 nan 0.000 0.215 61 P C 1.151 178.516 177.300 0.109 0.000 1.153 61 P CA 1.135 64.303 63.100 0.113 0.000 0.853 61 P CB -0.013 31.659 31.700 -0.046 0.000 0.788 62 E N -0.229 120.005 120.200 0.057 0.000 2.077 62 E HA -0.195 4.161 4.350 0.011 0.000 0.193 62 E C 1.925 178.580 176.600 0.091 0.000 0.989 62 E CA 1.219 57.651 56.400 0.053 0.000 0.800 62 E CB -0.319 29.390 29.700 0.016 0.000 0.746 62 E HN 0.282 nan 8.360 nan 0.000 0.452 63 K N 0.505 120.963 120.400 0.097 0.000 2.057 63 K HA -0.113 4.213 4.320 0.011 0.000 0.207 63 K C 2.175 178.954 176.600 0.299 0.000 1.049 63 K CA 0.911 57.292 56.287 0.157 0.000 0.931 63 K CB -0.099 32.436 32.500 0.059 0.000 0.714 63 K HN 0.086 nan 8.250 nan 0.000 0.440 64 L N 0.905 122.350 121.223 0.370 0.000 2.046 64 L HA -0.222 4.125 4.340 0.011 0.000 0.208 64 L C 2.263 179.307 176.870 0.289 0.000 1.077 64 L CA 1.058 56.132 54.840 0.389 0.000 0.747 64 L CB -0.412 41.860 42.059 0.355 0.000 0.896 64 L HN 0.227 nan 8.230 nan 0.000 0.432 65 D N 0.119 120.637 120.400 0.197 0.000 2.097 65 D HA -0.168 4.478 4.640 0.011 0.000 0.195 65 D C 1.918 178.282 176.300 0.107 0.000 0.989 65 D CA 1.120 55.198 54.000 0.130 0.000 0.827 65 D CB -0.052 40.804 40.800 0.094 0.000 0.966 65 D HN 0.196 nan 8.370 nan 0.000 0.456 66 N N 0.407 119.174 118.700 0.111 0.000 2.166 66 N HA -0.131 4.616 4.740 0.011 0.000 0.186 66 N C 1.609 177.173 175.510 0.089 0.000 1.019 66 N CA 0.761 53.863 53.050 0.087 0.000 0.856 66 N CB -0.265 38.272 38.487 0.085 0.000 0.993 66 N HN 0.423 nan 8.380 nan 0.000 0.426 67 Q N -0.779 119.112 119.800 0.151 0.000 2.403 67 Q HA 0.236 4.582 4.340 0.011 0.000 0.203 67 Q C 0.691 176.659 176.000 -0.053 0.000 0.932 67 Q CA 0.389 56.275 55.803 0.139 0.000 0.945 67 Q CB 0.413 29.372 28.738 0.368 0.000 1.045 67 Q HN 0.424 nan 8.270 nan 0.000 0.511 68 G N -0.166 108.610 108.800 -0.041 0.000 2.141 68 G HA2 -0.274 3.692 3.960 0.011 0.000 0.242 68 G HA3 -0.274 3.692 3.960 0.011 0.000 0.242 68 G C 0.327 175.085 174.900 -0.236 0.000 0.982 68 G CA 0.090 45.096 45.100 -0.156 0.000 0.662 68 G HN 0.400 nan 8.290 nan 0.000 0.527 69 F N 1.105 121.074 119.950 0.032 0.000 2.698 69 F HA 0.584 5.118 4.527 0.011 0.000 0.295 69 F C 1.872 177.695 175.800 0.039 0.000 1.124 69 F CA 0.692 58.705 58.000 0.021 0.000 1.426 69 F CB 0.343 39.344 39.000 0.002 0.000 1.120 69 F HN 0.408 nan 8.300 nan 0.000 0.583 70 A N 0.572 123.517 122.820 0.208 0.000 2.303 70 A HA 0.534 4.860 4.320 0.011 0.000 0.317 70 A C -0.787 176.852 177.584 0.091 0.000 1.149 70 A CA -0.619 51.509 52.037 0.152 0.000 0.822 70 A CB 0.463 19.555 19.000 0.153 0.000 1.131 70 A HN 0.132 nan 8.150 nan 0.000 0.493 71 L N 3.670 124.940 121.223 0.077 0.000 2.477 71 L HA 0.315 4.662 4.340 0.011 0.000 0.272 71 L C -2.139 174.759 176.870 0.047 0.000 1.157 71 L CA -1.167 53.704 54.840 0.051 0.000 0.889 71 L CB 0.045 42.133 42.059 0.047 0.000 1.158 71 L HN 0.384 nan 8.230 nan 0.000 0.473 72 P HA 0.153 nan 4.420 nan 0.000 0.264 72 P C 0.656 177.974 177.300 0.030 0.000 1.183 72 P CA 0.997 64.115 63.100 0.031 0.000 0.763 72 P CB 0.581 32.293 31.700 0.019 0.000 0.807 73 G N 2.401 111.221 108.800 0.033 0.000 2.179 73 G HA2 -0.310 3.656 3.960 0.011 0.000 0.260 73 G HA3 -0.310 3.656 3.960 0.011 0.000 0.260 73 G C 1.054 175.977 174.900 0.039 0.000 0.977 73 G CA 0.586 45.704 45.100 0.029 0.000 0.641 73 G HN 0.634 nan 8.290 nan 0.000 0.533 74 S N -0.817 114.917 115.700 0.056 0.000 2.524 74 S HA 0.287 4.764 4.470 0.011 0.000 0.216 74 S C 1.049 175.743 174.600 0.157 0.000 0.987 74 S CA 0.731 58.979 58.200 0.080 0.000 0.909 74 S CB 0.291 63.534 63.200 0.071 0.000 0.781 74 S HN 0.691 nan 8.310 nan 0.000 0.521 75 R N 1.235 121.811 120.500 0.128 0.000 2.442 75 R HA 0.434 4.780 4.340 0.011 0.000 0.291 75 R C -0.774 175.665 176.300 0.232 0.000 1.069 75 R CA -0.187 55.992 56.100 0.131 0.000 1.022 75 R CB 0.126 30.465 30.300 0.066 0.000 0.976 75 R HN 0.461 nan 8.270 nan 0.000 0.443 76 F N -0.558 119.377 119.950 -0.025 0.000 2.693 76 F HA 0.337 4.871 4.527 0.012 0.000 0.309 76 F C -1.356 174.442 175.800 -0.004 0.000 1.129 76 F CA -1.094 56.895 58.000 -0.019 0.000 0.948 76 F CB 1.236 40.226 39.000 -0.017 0.000 1.315 76 F HN 0.220 nan 8.300 nan 0.000 0.447 77 T N 2.972 117.463 114.554 -0.105 0.000 2.727 77 T HA 0.160 4.516 4.350 0.011 0.000 0.295 77 T C 0.272 174.780 174.700 -0.320 0.000 0.915 77 T CA 0.103 62.041 62.100 -0.271 0.000 1.066 77 T CB -0.242 68.533 68.868 -0.155 0.000 0.891 77 T HN 0.688 nan 8.240 nan 0.000 0.516 78 Y N 1.943 121.879 120.300 -0.607 0.000 2.510 78 Y HA 0.695 5.251 4.550 0.010 0.000 0.273 78 Y C 0.425 176.137 175.900 -0.313 0.000 1.119 78 Y CA -0.510 57.330 58.100 -0.434 0.000 1.286 78 Y CB 0.325 38.467 38.460 -0.530 0.000 1.061 78 Y HN 0.653 nan 8.280 nan 0.000 0.542 79 A N 0.266 122.544 122.820 -0.903 0.000 2.583 79 A HA 0.635 4.961 4.320 0.011 0.000 0.292 79 A C -2.002 175.289 177.584 -0.488 0.000 1.045 79 A CA -0.772 50.870 52.037 -0.659 0.000 0.672 79 A CB 0.343 18.728 19.000 -1.024 0.000 1.283 79 A HN 0.214 nan 8.150 nan 0.000 0.419 80 I N 1.596 122.068 120.570 -0.164 0.000 2.418 80 I HA 0.546 4.723 4.170 0.011 0.000 0.287 80 I C 0.950 177.142 176.117 0.124 0.000 1.008 80 I CA -0.188 61.064 61.300 -0.080 0.000 1.104 80 I CB 2.037 39.981 38.000 -0.092 0.000 1.264 80 I HN 0.858 nan 8.210 nan 0.000 0.438 81 G N 4.171 113.060 108.800 0.148 0.000 2.621 81 G HA2 0.487 4.453 3.960 0.011 0.000 0.271 81 G HA3 0.487 4.453 3.960 0.011 0.000 0.271 81 G C -0.748 174.200 174.900 0.081 0.000 1.236 81 G CA -0.396 44.846 45.100 0.238 0.000 0.958 81 G HN 0.543 nan 8.290 nan 0.000 0.512 82 K N -0.441 120.011 120.400 0.087 0.000 2.578 82 K HA 0.386 4.713 4.320 0.011 0.000 0.250 82 K C -0.995 175.716 176.600 0.184 0.000 0.955 82 K CA -0.722 55.624 56.287 0.098 0.000 0.825 82 K CB 1.491 33.983 32.500 -0.013 0.000 1.151 82 K HN 0.326 nan 8.250 nan 0.000 0.432 83 L N 4.608 125.897 121.223 0.111 0.000 2.426 83 L HA 0.419 4.765 4.340 0.011 0.000 0.271 83 L C -1.193 175.735 176.870 0.096 0.000 1.169 83 L CA 0.205 55.039 54.840 -0.011 0.000 0.836 83 L CB 1.167 42.855 42.059 -0.618 0.000 1.112 83 L HN 0.395 nan 8.230 nan 0.000 0.465 84 V N 5.446 125.434 119.914 0.123 0.000 2.686 84 V HA 0.365 4.491 4.120 0.011 0.000 0.306 84 V C -0.618 175.571 176.094 0.157 0.000 1.065 84 V CA -0.842 61.476 62.300 0.029 0.000 0.894 84 V CB 1.591 33.329 31.823 -0.142 0.000 1.004 84 V HN 0.690 nan 8.190 nan 0.000 0.424 85 L N 4.544 125.831 121.223 0.106 0.000 2.281 85 L HA 0.647 4.993 4.340 0.011 0.000 0.285 85 L C -1.047 175.876 176.870 0.090 0.000 1.074 85 L CA 0.367 55.183 54.840 -0.041 0.000 0.817 85 L CB 0.627 42.699 42.059 0.022 0.000 1.168 85 L HN 0.808 nan 8.230 nan 0.000 0.434 86 W N 5.013 126.212 121.300 -0.169 0.000 2.950 86 W HA 0.700 5.366 4.660 0.010 0.000 0.340 86 W C -1.174 175.263 176.519 -0.137 0.000 1.139 86 W CA -0.729 56.554 57.345 -0.102 0.000 1.188 86 W CB 1.995 31.419 29.460 -0.061 0.000 1.426 86 W HN 0.616 nan 8.180 nan 0.000 0.531 87 S N 2.459 117.792 115.700 -0.611 0.000 2.549 87 S HA 0.638 5.114 4.470 0.011 0.000 0.280 87 S C 0.408 174.335 174.600 -1.122 0.000 1.109 87 S CA 0.015 57.758 58.200 -0.762 0.000 0.905 87 S CB 1.642 64.600 63.200 -0.403 0.000 1.081 87 S HN 0.943 nan 8.310 nan 0.000 0.477 88 A N 3.050 125.270 122.820 -1.000 0.000 2.119 88 A HA 0.158 4.484 4.320 0.011 0.000 0.217 88 A C 1.008 178.403 177.584 -0.315 0.000 1.153 88 A CA 0.857 52.497 52.037 -0.661 0.000 0.692 88 A CB -0.314 18.398 19.000 -0.480 0.000 0.799 88 A HN 0.681 nan 8.150 nan 0.000 0.458 89 K N 1.231 121.468 120.400 -0.273 0.000 2.276 89 K HA 0.319 4.646 4.320 0.011 0.000 0.285 89 K C -2.882 173.653 176.600 -0.108 0.000 1.062 89 K CA -2.379 53.818 56.287 -0.149 0.000 0.918 89 K CB 0.698 33.124 32.500 -0.123 0.000 1.055 89 K HN 0.011 nan 8.250 nan 0.000 0.477 90 P HA 0.027 nan 4.420 nan 0.000 0.268 90 P C 0.388 177.669 177.300 -0.033 0.000 1.205 90 P CA 0.563 63.649 63.100 -0.024 0.000 0.771 90 P CB 0.829 32.528 31.700 -0.002 0.000 0.858 91 G N 1.346 110.129 108.800 -0.029 0.000 2.245 91 G HA2 -0.339 3.627 3.960 0.011 0.000 0.264 91 G HA3 -0.339 3.627 3.960 0.011 0.000 0.264 91 G C 0.681 175.552 174.900 -0.048 0.000 0.985 91 G CA 0.474 45.554 45.100 -0.034 0.000 0.625 91 G HN 0.558 nan 8.290 nan 0.000 0.536 92 L N 0.963 122.147 121.223 -0.065 0.000 2.049 92 L HA 0.409 4.755 4.340 0.011 0.000 0.203 92 L C 1.566 178.375 176.870 -0.102 0.000 1.074 92 L CA 1.448 56.243 54.840 -0.075 0.000 0.749 92 L CB -0.155 41.847 42.059 -0.095 0.000 0.907 92 L HN 0.201 nan 8.230 nan 0.000 0.439 93 V N 3.350 123.191 119.914 -0.120 0.000 2.427 93 V HA 0.141 4.268 4.120 0.011 0.000 0.268 93 V C -0.204 175.823 176.094 -0.111 0.000 1.046 93 V CA -0.816 61.406 62.300 -0.131 0.000 0.970 93 V CB 0.144 31.908 31.823 -0.099 0.000 1.001 93 V HN 0.449 nan 8.190 nan 0.000 0.476 94 D N 4.497 124.812 120.400 -0.142 0.000 2.354 94 D HA 0.029 4.675 4.640 0.011 0.000 0.247 94 D C 0.713 176.924 176.300 -0.149 0.000 1.138 94 D CA -0.597 53.322 54.000 -0.134 0.000 0.958 94 D CB 0.826 41.541 40.800 -0.142 0.000 1.144 94 D HN 0.499 nan 8.370 nan 0.000 0.458 95 N N -0.589 118.058 118.700 -0.089 0.000 2.515 95 N HA -0.144 4.603 4.740 0.011 0.000 0.191 95 N C 0.502 176.032 175.510 0.034 0.000 1.182 95 N CA 0.610 53.669 53.050 0.015 0.000 0.879 95 N CB -0.067 38.435 38.487 0.025 0.000 0.984 95 N HN 0.504 nan 8.380 nan 0.000 0.453 96 Q N -1.344 118.295 119.800 -0.268 0.000 2.149 96 Q HA 0.284 4.631 4.340 0.011 0.000 0.221 96 Q C 0.400 175.721 176.000 -1.131 0.000 0.807 96 Q CA 0.127 55.709 55.803 -0.369 0.000 1.000 96 Q CB 0.735 29.386 28.738 -0.145 0.000 1.157 96 Q HN 0.416 nan 8.270 nan 0.000 0.487 97 G N 1.669 109.471 108.800 -1.663 0.000 2.155 97 G HA2 -0.314 3.653 3.960 0.011 0.000 0.257 97 G HA3 -0.314 3.653 3.960 0.011 0.000 0.257 97 G C 0.995 175.428 174.900 -0.779 0.000 0.983 97 G CA 0.642 44.653 45.100 -1.815 0.000 0.676 97 G HN 0.128 nan 8.290 nan 0.000 0.528 98 K N 0.029 120.148 120.400 -0.468 0.000 2.209 98 K HA 0.031 4.358 4.320 0.011 0.000 0.204 98 K C 2.484 179.010 176.600 -0.123 0.000 1.048 98 K CA 1.125 57.282 56.287 -0.218 0.000 0.940 98 K CB -0.655 31.759 32.500 -0.143 0.000 0.729 98 K HN 0.584 nan 8.250 nan 0.000 0.451 99 V N 1.766 121.589 119.914 -0.150 0.000 2.453 99 V HA -0.235 3.891 4.120 0.011 0.000 0.252 99 V C 2.061 178.227 176.094 0.120 0.000 1.068 99 V CA 1.402 63.683 62.300 -0.031 0.000 1.070 99 V CB -0.288 31.452 31.823 -0.137 0.000 0.664 99 V HN 0.239 nan 8.190 nan 0.000 0.461 100 L N 0.049 121.274 121.223 0.004 0.000 2.191 100 L HA -0.102 4.245 4.340 0.011 0.000 0.212 100 L C 2.496 179.558 176.870 0.319 0.000 1.103 100 L CA 1.533 56.476 54.840 0.172 0.000 0.769 100 L CB -0.632 41.477 42.059 0.083 0.000 0.908 100 L HN 0.445 nan 8.230 nan 0.000 0.438 101 A N -0.473 122.449 122.820 0.169 0.000 2.251 101 A HA 0.296 4.622 4.320 0.011 0.000 0.209 101 A C 1.189 178.825 177.584 0.087 0.000 1.187 101 A CA 0.609 52.717 52.037 0.118 0.000 0.823 101 A CB -0.471 18.565 19.000 0.059 0.000 0.846 101 A HN 0.344 nan 8.150 nan 0.000 0.486 102 G N -1.249 107.629 108.800 0.130 0.000 2.613 102 G HA2 0.416 4.382 3.960 0.011 0.000 0.303 102 G HA3 0.416 4.382 3.960 0.011 0.000 0.303 102 G C -0.101 174.722 174.900 -0.128 0.000 1.312 102 G CA -0.513 44.606 45.100 0.031 0.000 1.036 102 G HN 0.148 nan 8.290 nan 0.000 0.513 103 N N -0.253 118.333 118.700 -0.190 0.000 2.328 103 N HA 0.112 4.859 4.740 0.011 0.000 0.247 103 N C 1.214 176.546 175.510 -0.297 0.000 1.165 103 N CA 0.065 52.901 53.050 -0.355 0.000 0.873 103 N CB 1.308 39.648 38.487 -0.244 0.000 1.125 103 N HN 0.525 nan 8.380 nan 0.000 0.513 104 G N 0.269 108.978 108.800 -0.151 0.000 3.327 104 G HA2 0.094 4.060 3.960 0.011 0.000 0.240 104 G HA3 0.094 4.060 3.960 0.011 0.000 0.240 104 G C -0.091 174.881 174.900 0.120 0.000 1.222 104 G CA -0.279 44.821 45.100 0.000 0.000 0.871 104 G HN 0.254 nan 8.290 nan 0.000 0.525 105 W N -1.571 119.681 121.300 -0.080 0.000 3.066 105 W HA 0.525 5.191 4.660 0.009 0.000 0.330 105 W C -0.435 176.014 176.519 -0.117 0.000 1.253 105 W CA -1.215 56.077 57.345 -0.089 0.000 1.187 105 W CB 0.374 29.781 29.460 -0.088 0.000 1.434 105 W HN -0.099 nan 8.180 nan 0.000 0.572 106 R N 0.112 120.665 120.500 0.088 0.000 2.015 106 R HA 0.171 4.517 4.340 0.011 0.000 0.212 106 R C -0.103 176.054 176.300 -0.239 0.000 1.304 106 R CA 0.654 56.625 56.100 -0.215 0.000 1.040 106 R CB -0.309 29.914 30.300 -0.128 0.000 0.915 106 R HN 0.407 nan 8.270 nan 0.000 0.465 107 H N -1.109 118.149 119.070 0.313 0.000 2.670 107 H HA 0.469 5.031 4.556 0.010 0.000 0.361 107 H C -1.174 174.367 175.328 0.355 0.000 1.169 107 H CA -0.750 55.500 56.048 0.336 0.000 1.198 107 H CB 2.469 32.324 29.762 0.154 0.000 1.700 107 H HN 0.090 nan 8.280 nan 0.000 0.542 108 I N 1.193 122.013 120.570 0.417 0.000 2.436 108 I HA 0.585 4.761 4.170 0.011 0.000 0.289 108 I C -0.720 175.479 176.117 0.136 0.000 1.010 108 I CA -0.864 60.498 61.300 0.103 0.000 1.098 108 I CB 0.867 38.822 38.000 -0.075 0.000 1.266 108 I HN 0.761 nan 8.210 nan 0.000 0.434 109 A N 8.746 131.613 122.820 0.078 0.000 2.347 109 A HA 0.628 4.954 4.320 0.011 0.000 0.287 109 A C -0.564 177.112 177.584 0.154 0.000 1.199 109 A CA -0.125 51.975 52.037 0.105 0.000 0.851 109 A CB -0.131 18.916 19.000 0.078 0.000 1.118 109 A HN 0.677 nan 8.150 nan 0.000 0.525 110 I N 2.416 123.093 120.570 0.178 0.000 2.466 110 I HA 0.197 4.373 4.170 0.011 0.000 0.289 110 I C 0.158 176.372 176.117 0.163 0.000 1.026 110 I CA -0.425 61.008 61.300 0.223 0.000 1.078 110 I CB 2.162 40.316 38.000 0.256 0.000 1.249 110 I HN 0.536 nan 8.210 nan 0.000 0.429 111 S N 4.008 119.805 115.700 0.161 0.000 2.579 111 S HA 0.035 4.512 4.470 0.011 0.000 0.275 111 S C 0.351 175.016 174.600 0.109 0.000 1.345 111 S CA -0.377 57.900 58.200 0.129 0.000 1.031 111 S CB 0.304 63.591 63.200 0.145 0.000 0.892 111 S HN 0.642 nan 8.310 nan 0.000 0.529 112 N N 3.314 122.069 118.700 0.093 0.000 2.414 112 N HA 0.011 4.758 4.740 0.011 0.000 0.268 112 N C -1.325 174.227 175.510 0.070 0.000 1.286 112 N CA -1.691 51.405 53.050 0.077 0.000 0.896 112 N CB 0.680 39.208 38.487 0.069 0.000 1.093 112 N HN 0.258 nan 8.380 nan 0.000 0.480 113 P HA -0.102 nan 4.420 nan 0.000 0.226 113 P C 0.588 177.909 177.300 0.036 0.000 1.153 113 P CA 0.914 64.040 63.100 0.043 0.000 0.777 113 P CB 0.501 32.221 31.700 0.033 0.000 0.794 114 Q N -0.021 119.803 119.800 0.039 0.000 2.297 114 Q HA 0.003 4.349 4.340 0.011 0.000 0.204 114 Q C 2.154 178.176 176.000 0.037 0.000 0.962 114 Q CA 1.078 56.901 55.803 0.032 0.000 0.879 114 Q CB -0.146 28.612 28.738 0.034 0.000 0.947 114 Q HN 0.516 nan 8.270 nan 0.000 0.462 115 I N -5.198 115.403 120.570 0.053 0.000 4.526 115 I HA 0.464 4.641 4.170 0.011 0.000 0.330 115 I C 0.401 176.571 176.117 0.088 0.000 1.323 115 I CA -0.323 61.017 61.300 0.066 0.000 1.218 115 I CB 0.764 38.807 38.000 0.072 0.000 1.233 115 I HN -0.186 nan 8.210 nan 0.000 0.430 116 A N 2.120 124.994 122.820 0.091 0.000 2.363 116 A HA 0.687 5.014 4.320 0.011 0.000 0.296 116 A C -2.169 175.482 177.584 0.112 0.000 1.237 116 A CA -1.276 50.835 52.037 0.124 0.000 0.773 116 A CB 0.672 19.753 19.000 0.135 0.000 1.153 116 A HN -0.041 nan 8.150 nan 0.000 0.473 117 P HA -0.175 nan 4.420 nan 0.000 0.218 117 P C 0.651 177.929 177.300 -0.036 0.000 1.148 117 P CA 1.453 64.564 63.100 0.019 0.000 0.822 117 P CB 0.006 31.701 31.700 -0.008 0.000 0.784 118 Y N -0.775 119.532 120.300 0.011 0.000 2.439 118 Y HA 0.005 4.561 4.550 0.010 0.000 0.292 118 Y C 2.594 178.470 175.900 -0.041 0.000 1.130 118 Y CA 1.482 59.571 58.100 -0.018 0.000 1.254 118 Y CB -1.121 37.351 38.460 0.021 0.000 1.000 118 Y HN -0.041 nan 8.280 nan 0.000 0.554 119 G N -0.453 108.421 108.800 0.124 0.000 2.394 119 G HA2 -0.217 3.750 3.960 0.011 0.000 0.215 119 G HA3 -0.217 3.750 3.960 0.011 0.000 0.215 119 G C 1.613 176.508 174.900 -0.008 0.000 1.165 119 G CA 0.776 45.919 45.100 0.072 0.000 0.784 119 G HN 0.335 nan 8.290 nan 0.000 0.535 120 L N 1.528 122.742 121.223 -0.015 0.000 2.042 120 L HA 0.103 4.449 4.340 0.011 0.000 0.210 120 L C 3.012 179.826 176.870 -0.094 0.000 1.076 120 L CA 2.260 57.077 54.840 -0.038 0.000 0.749 120 L CB -0.733 41.310 42.059 -0.027 0.000 0.893 120 L HN 0.226 nan 8.230 nan 0.000 0.432 121 A N -0.510 122.213 122.820 -0.162 0.000 1.877 121 A HA -0.074 4.253 4.320 0.011 0.000 0.216 121 A C 2.358 179.662 177.584 -0.468 0.000 1.186 121 A CA 1.619 53.493 52.037 -0.272 0.000 0.620 121 A CB -1.648 17.098 19.000 -0.423 0.000 0.822 121 A HN 0.537 nan 8.150 nan 0.000 0.443 122 G N -1.188 107.269 108.800 -0.571 0.000 2.418 122 G HA2 -0.156 3.810 3.960 0.011 0.000 0.217 122 G HA3 -0.156 3.810 3.960 0.011 0.000 0.217 122 G C 1.557 176.116 174.900 -0.568 0.000 1.158 122 G CA 1.663 46.093 45.100 -1.117 0.000 0.771 122 G HN 0.439 nan 8.290 nan 0.000 0.545 123 T N 0.790 115.218 114.554 -0.209 0.000 2.788 123 T HA -0.115 4.242 4.350 0.011 0.000 0.268 123 T C 2.435 177.122 174.700 -0.023 0.000 1.044 123 T CA 1.496 63.569 62.100 -0.044 0.000 1.139 123 T CB -0.197 68.673 68.868 0.004 0.000 0.867 123 T HN 0.376 nan 8.240 nan 0.000 0.454 124 Q N 0.243 120.014 119.800 -0.048 0.000 2.124 124 Q HA -0.074 4.272 4.340 0.011 0.000 0.202 124 Q C 2.530 178.576 176.000 0.078 0.000 0.977 124 Q CA 1.077 56.897 55.803 0.027 0.000 0.850 124 Q CB -0.353 28.415 28.738 0.051 0.000 0.901 124 Q HN 0.353 nan 8.270 nan 0.000 0.429 125 V N 1.065 120.980 119.914 0.001 0.000 2.295 125 V HA -0.262 3.865 4.120 0.011 0.000 0.246 125 V C 2.166 178.410 176.094 0.251 0.000 1.049 125 V CA 1.536 63.928 62.300 0.155 0.000 1.024 125 V CB -0.521 31.324 31.823 0.037 0.000 0.648 125 V HN 0.370 nan 8.190 nan 0.000 0.447 126 L N -0.382 120.956 121.223 0.192 0.000 2.083 126 L HA -0.182 4.165 4.340 0.011 0.000 0.209 126 L C 2.616 179.585 176.870 0.165 0.000 1.083 126 L CA 1.922 56.900 54.840 0.230 0.000 0.752 126 L CB -1.086 41.111 42.059 0.230 0.000 0.899 126 L HN 0.353 nan 8.230 nan 0.000 0.433 127 T N -2.103 112.526 114.554 0.126 0.000 2.746 127 T HA -0.250 4.107 4.350 0.011 0.000 0.267 127 T C 1.821 176.570 174.700 0.081 0.000 1.039 127 T CA 1.562 63.715 62.100 0.089 0.000 1.142 127 T CB -0.303 68.608 68.868 0.071 0.000 0.866 127 T HN 0.418 nan 8.240 nan 0.000 0.444 128 H N 0.668 119.747 119.070 0.015 0.000 2.387 128 H HA 0.073 4.635 4.556 0.010 0.000 0.299 128 H C 1.743 177.022 175.328 -0.082 0.000 1.099 128 H CA 1.254 57.263 56.048 -0.065 0.000 1.315 128 H CB -0.293 29.392 29.762 -0.129 0.000 1.380 128 H HN 0.256 nan 8.280 nan 0.000 0.513 129 L N -0.868 120.408 121.223 0.089 0.000 2.554 129 L HA 0.157 4.503 4.340 0.011 0.000 0.226 129 L C 1.489 178.380 176.870 0.036 0.000 1.137 129 L CA 0.445 55.330 54.840 0.074 0.000 0.863 129 L CB 0.103 42.287 42.059 0.208 0.000 0.985 129 L HN 0.613 nan 8.230 nan 0.000 0.451 130 G N 0.537 109.352 108.800 0.025 0.000 2.198 130 G HA2 -0.283 3.684 3.960 0.011 0.000 0.257 130 G HA3 -0.283 3.684 3.960 0.011 0.000 0.257 130 G C 0.532 175.465 174.900 0.055 0.000 1.042 130 G CA 0.322 45.435 45.100 0.021 0.000 0.791 130 G HN 0.376 nan 8.290 nan 0.000 0.502 131 L N -1.204 120.075 121.223 0.094 0.000 2.766 131 L HA 0.332 4.679 4.340 0.011 0.000 0.242 131 L C 2.404 179.349 176.870 0.125 0.000 1.136 131 L CA -0.028 54.882 54.840 0.116 0.000 0.933 131 L CB 0.068 42.227 42.059 0.166 0.000 1.241 131 L HN 0.264 nan 8.230 nan 0.000 0.522 132 L N 0.417 121.709 121.223 0.114 0.000 2.017 132 L HA -0.174 4.173 4.340 0.011 0.000 0.208 132 L C 1.978 178.902 176.870 0.089 0.000 1.073 132 L CA 2.008 56.915 54.840 0.112 0.000 0.745 132 L CB -0.399 41.717 42.059 0.095 0.000 0.894 132 L HN 0.182 nan 8.230 nan 0.000 0.432 133 D N -0.388 120.051 120.400 0.065 0.000 2.097 133 D HA -0.216 4.430 4.640 0.011 0.000 0.195 133 D C 2.097 178.426 176.300 0.047 0.000 0.989 133 D CA 1.224 55.254 54.000 0.050 0.000 0.827 133 D CB -0.194 40.627 40.800 0.035 0.000 0.966 133 D HN 0.344 nan 8.370 nan 0.000 0.456 134 K N 0.926 121.355 120.400 0.048 0.000 2.026 134 K HA -0.103 4.223 4.320 0.011 0.000 0.208 134 K C 2.256 178.880 176.600 0.039 0.000 1.048 134 K CA 0.720 57.028 56.287 0.034 0.000 0.929 134 K CB -0.319 32.199 32.500 0.030 0.000 0.713 134 K HN 0.175 nan 8.250 nan 0.000 0.439 135 L N 0.635 121.905 121.223 0.078 0.000 2.217 135 L HA -0.110 4.237 4.340 0.011 0.000 0.211 135 L C 2.393 179.318 176.870 0.092 0.000 1.107 135 L CA 1.158 56.056 54.840 0.098 0.000 0.783 135 L CB -0.438 41.741 42.059 0.199 0.000 0.919 135 L HN 0.208 nan 8.230 nan 0.000 0.442 136 T N -0.078 114.528 114.554 0.087 0.000 2.737 136 T HA -0.104 4.252 4.350 0.011 0.000 0.265 136 T C 2.062 176.794 174.700 0.053 0.000 1.038 136 T CA 1.252 63.399 62.100 0.078 0.000 1.144 136 T CB -0.146 68.764 68.868 0.071 0.000 0.866 136 T HN 0.421 nan 8.240 nan 0.000 0.434 137 A N 1.429 124.272 122.820 0.038 0.000 1.933 137 A HA -0.137 4.189 4.320 0.011 0.000 0.218 137 A C 2.133 179.724 177.584 0.011 0.000 1.175 137 A CA 1.325 53.376 52.037 0.022 0.000 0.628 137 A CB -0.585 18.423 19.000 0.014 0.000 0.814 137 A HN 0.546 nan 8.150 nan 0.000 0.444 138 Q N -0.938 118.863 119.800 0.000 0.000 2.482 138 Q HA 0.012 4.358 4.340 0.011 0.000 0.209 138 Q C -0.552 175.442 176.000 -0.010 0.000 0.961 138 Q CA 0.436 56.222 55.803 -0.028 0.000 0.945 138 Q CB -0.000 28.693 28.738 -0.075 0.000 1.012 138 Q HN 0.706 nan 8.270 nan 0.000 0.515 139 E N -0.681 119.540 120.200 0.034 0.000 2.476 139 E HA -0.281 4.076 4.350 0.011 0.000 0.251 139 E C 0.315 176.991 176.600 0.127 0.000 1.130 139 E CA 0.218 56.665 56.400 0.078 0.000 0.736 139 E CB -0.799 28.944 29.700 0.072 0.000 1.298 139 E HN 0.383 nan 8.360 nan 0.000 0.400 140 R N -0.184 120.376 120.500 0.099 0.000 2.280 140 R HA 0.222 4.568 4.340 0.011 0.000 0.195 140 R C 0.881 177.368 176.300 0.312 0.000 0.935 140 R CA 0.273 56.453 56.100 0.133 0.000 1.033 140 R CB 0.419 30.689 30.300 -0.051 0.000 0.964 140 R HN 0.168 nan 8.270 nan 0.000 0.489 141 I N 1.593 122.314 120.570 0.251 0.000 2.342 141 I HA 0.118 4.294 4.170 0.011 0.000 0.291 141 I C -0.379 175.855 176.117 0.195 0.000 1.010 141 I CA -0.542 60.902 61.300 0.239 0.000 1.308 141 I CB 1.729 39.848 38.000 0.198 0.000 1.400 141 I HN -0.247 nan 8.210 nan 0.000 0.488 142 V N 6.402 126.421 119.914 0.174 0.000 2.328 142 V HA 0.176 4.303 4.120 0.011 0.000 0.278 142 V C 0.294 176.443 176.094 0.092 0.000 1.021 142 V CA -0.713 61.644 62.300 0.096 0.000 0.838 142 V CB 1.291 33.131 31.823 0.027 0.000 0.999 142 V HN 0.707 nan 8.190 nan 0.000 0.447 143 E N 3.657 123.904 120.200 0.079 0.000 2.299 143 E HA 0.477 4.833 4.350 0.011 0.000 0.272 143 E C 0.012 176.653 176.600 0.069 0.000 1.043 143 E CA -0.249 56.199 56.400 0.080 0.000 0.895 143 E CB 0.937 30.679 29.700 0.070 0.000 1.011 143 E HN 0.840 nan 8.360 nan 0.000 0.432 144 A N 4.063 126.932 122.820 0.081 0.000 2.306 144 A HA 0.194 4.521 4.320 0.011 0.000 0.330 144 A C 0.442 178.071 177.584 0.076 0.000 1.146 144 A CA -0.740 51.342 52.037 0.076 0.000 0.827 144 A CB 0.684 19.737 19.000 0.089 0.000 1.178 144 A HN 0.846 nan 8.150 nan 0.000 0.490 145 N N -0.169 118.572 118.700 0.069 0.000 2.398 145 N HA 0.069 4.815 4.740 0.011 0.000 0.188 145 N C -0.087 175.471 175.510 0.079 0.000 1.122 145 N CA 0.695 53.786 53.050 0.068 0.000 0.866 145 N CB -0.017 38.504 38.487 0.057 0.000 0.970 145 N HN 0.808 nan 8.380 nan 0.000 0.462 146 S N -3.116 112.637 115.700 0.088 0.000 2.611 146 S HA 0.213 4.690 4.470 0.011 0.000 0.270 146 S C -0.024 174.637 174.600 0.102 0.000 1.131 146 S CA -0.443 57.815 58.200 0.097 0.000 0.826 146 S CB 0.869 64.122 63.200 0.087 0.000 1.095 146 S HN -0.185 nan 8.310 nan 0.000 0.461 147 V N 1.848 121.820 119.914 0.096 0.000 2.809 147 V HA 0.156 4.283 4.120 0.011 0.000 0.256 147 V C 2.226 178.359 176.094 0.066 0.000 1.080 147 V CA 2.614 64.957 62.300 0.072 0.000 1.102 147 V CB -1.030 30.787 31.823 -0.010 0.000 0.705 147 V HN 1.099 nan 8.190 nan 0.000 0.475 148 G N -1.017 107.818 108.800 0.058 0.000 2.446 148 G HA2 -0.374 3.593 3.960 0.011 0.000 0.217 148 G HA3 -0.374 3.593 3.960 0.011 0.000 0.217 148 G C 1.459 176.436 174.900 0.129 0.000 1.168 148 G CA 1.119 46.269 45.100 0.083 0.000 0.771 148 G HN 0.567 nan 8.290 nan 0.000 0.551 149 Q N 0.052 119.912 119.800 0.102 0.000 2.123 149 Q HA 0.093 4.439 4.340 0.011 0.000 0.199 149 Q C 2.800 178.859 176.000 0.099 0.000 0.966 149 Q CA 1.319 57.176 55.803 0.091 0.000 0.845 149 Q CB -0.294 28.488 28.738 0.072 0.000 0.907 149 Q HN 0.399 nan 8.270 nan 0.000 0.439 150 A N 0.870 123.762 122.820 0.120 0.000 1.908 150 A HA -0.262 4.064 4.320 0.011 0.000 0.218 150 A C 2.053 179.734 177.584 0.162 0.000 1.181 150 A CA 1.731 53.848 52.037 0.134 0.000 0.627 150 A CB -1.178 17.917 19.000 0.159 0.000 0.818 150 A HN 0.693 nan 8.150 nan 0.000 0.445 151 H N 0.104 119.238 119.070 0.107 0.000 2.353 151 H HA -0.086 4.476 4.556 0.010 0.000 0.300 151 H C 2.155 177.594 175.328 0.185 0.000 1.090 151 H CA 1.823 57.965 56.048 0.157 0.000 1.327 151 H CB -0.031 29.756 29.762 0.040 0.000 1.383 151 H HN 0.438 nan 8.280 nan 0.000 0.508 152 S N 0.914 116.612 115.700 -0.004 0.000 2.359 152 S HA -0.156 4.320 4.470 0.011 0.000 0.224 152 S C 2.136 176.700 174.600 -0.060 0.000 1.035 152 S CA 1.265 59.435 58.200 -0.050 0.000 1.018 152 S CB -0.124 63.102 63.200 0.043 0.000 0.876 152 S HN 0.487 nan 8.310 nan 0.000 0.448 153 Q N 0.736 120.528 119.800 -0.015 0.000 2.124 153 Q HA -0.044 4.303 4.340 0.011 0.000 0.202 153 Q C 2.364 178.329 176.000 -0.058 0.000 0.977 153 Q CA 1.442 57.232 55.803 -0.022 0.000 0.850 153 Q CB -1.193 27.549 28.738 0.006 0.000 0.901 153 Q HN 0.540 nan 8.270 nan 0.000 0.429 154 T N 1.065 115.584 114.554 -0.058 0.000 2.812 154 T HA 0.005 4.362 4.350 0.011 0.000 0.264 154 T C 1.870 176.381 174.700 -0.315 0.000 1.042 154 T CA 1.166 63.171 62.100 -0.159 0.000 1.140 154 T CB -0.192 68.651 68.868 -0.041 0.000 0.870 154 T HN 0.378 nan 8.240 nan 0.000 0.445 155 A N 2.015 124.723 122.820 -0.187 0.000 1.972 155 A HA -0.079 4.248 4.320 0.011 0.000 0.219 155 A C 2.474 179.983 177.584 -0.125 0.000 1.169 155 A CA 1.911 53.869 52.037 -0.132 0.000 0.635 155 A CB -0.675 18.276 19.000 -0.081 0.000 0.810 155 A HN 0.586 nan 8.150 nan 0.000 0.446 156 S N -2.333 113.302 115.700 -0.108 0.000 2.558 156 S HA 0.372 4.848 4.470 0.011 0.000 0.217 156 S C 1.473 176.021 174.600 -0.088 0.000 0.975 156 S CA 1.078 59.234 58.200 -0.073 0.000 0.912 156 S CB -0.150 63.023 63.200 -0.046 0.000 0.776 156 S HN 1.887 nan 8.310 nan 0.000 0.526 157 G N 0.845 109.567 108.800 -0.130 0.000 2.179 157 G HA2 -0.265 3.701 3.960 0.011 0.000 0.260 157 G HA3 -0.265 3.701 3.960 0.011 0.000 0.260 157 G C 1.037 175.899 174.900 -0.064 0.000 0.977 157 G CA 0.183 45.214 45.100 -0.114 0.000 0.641 157 G HN 1.190 nan 8.290 nan 0.000 0.533 158 A N -0.402 122.387 122.820 -0.052 0.000 1.978 158 A HA 0.492 4.819 4.320 0.011 0.000 0.220 158 A C 1.654 179.233 177.584 -0.008 0.000 1.170 158 A CA 2.303 54.323 52.037 -0.028 0.000 0.636 158 A CB -0.197 18.784 19.000 -0.030 0.000 0.810 158 A HN 2.198 nan 8.150 nan 0.000 0.448 159 A N -0.672 122.138 122.820 -0.016 0.000 2.318 159 A HA 0.532 4.858 4.320 0.011 0.000 0.317 159 A C 0.159 177.727 177.584 -0.026 0.000 1.159 159 A CA -0.406 51.647 52.037 0.027 0.000 0.799 159 A CB 0.758 19.774 19.000 0.027 0.000 1.194 159 A HN 0.126 nan 8.150 nan 0.000 0.479 160 D N 1.122 121.541 120.400 0.032 0.000 2.123 160 D HA -0.062 4.584 4.640 0.011 0.000 0.196 160 D C 0.536 176.729 176.300 -0.179 0.000 0.992 160 D CA 1.687 55.666 54.000 -0.036 0.000 0.833 160 D CB 0.064 40.925 40.800 0.102 0.000 0.954 160 D HN 0.546 nan 8.370 nan 0.000 0.455 161 L N -1.212 119.886 121.223 -0.209 0.000 2.301 161 L HA 0.697 5.044 4.340 0.011 0.000 0.264 161 L C 0.355 177.080 176.870 -0.242 0.000 1.016 161 L CA -0.866 53.757 54.840 -0.362 0.000 0.821 161 L CB 2.529 44.174 42.059 -0.690 0.000 1.346 161 L HN -0.088 nan 8.230 nan 0.000 0.429 162 G N 0.079 108.742 108.800 -0.229 0.000 2.720 162 G HA2 0.592 4.558 3.960 0.011 0.000 0.295 162 G HA3 0.592 4.558 3.960 0.011 0.000 0.295 162 G C -2.016 172.825 174.900 -0.099 0.000 1.437 162 G CA -0.384 44.666 45.100 -0.083 0.000 0.886 162 G HN 0.146 nan 8.290 nan 0.000 0.509 163 F N 1.581 121.583 119.950 0.087 0.000 2.371 163 F HA 0.581 5.114 4.527 0.010 0.000 0.363 163 F C 0.849 176.715 175.800 0.109 0.000 1.122 163 F CA -0.602 57.447 58.000 0.083 0.000 1.129 163 F CB 1.597 40.628 39.000 0.053 0.000 1.173 163 F HN 0.421 nan 8.300 nan 0.000 0.489 164 V N 0.495 120.584 119.914 0.291 0.000 3.156 164 V HA 0.976 5.102 4.120 0.011 0.000 0.311 164 V C -0.404 175.724 176.094 0.056 0.000 1.208 164 V CA -1.428 60.959 62.300 0.145 0.000 1.063 164 V CB 1.279 33.181 31.823 0.131 0.000 1.098 164 V HN 0.735 nan 8.190 nan 0.000 0.452 165 A N 0.473 123.178 122.820 -0.192 0.000 2.310 165 A HA 0.660 4.987 4.320 0.011 0.000 0.299 165 A C 0.662 178.112 177.584 -0.223 0.000 1.147 165 A CA -0.213 51.669 52.037 -0.258 0.000 0.818 165 A CB 0.863 19.456 19.000 -0.678 0.000 1.096 165 A HN 1.443 nan 8.150 nan 0.000 0.495 166 L N 3.015 124.151 121.223 -0.146 0.000 2.079 166 L HA -0.133 4.213 4.340 0.011 0.000 0.210 166 L C 2.471 179.163 176.870 -0.298 0.000 1.081 166 L CA 2.924 57.655 54.840 -0.182 0.000 0.752 166 L CB -0.833 41.190 42.059 -0.059 0.000 0.896 166 L HN 0.782 nan 8.230 nan 0.000 0.433 167 A N -1.144 121.452 122.820 -0.372 0.000 1.978 167 A HA -0.275 4.052 4.320 0.011 0.000 0.220 167 A C 2.157 179.563 177.584 -0.298 0.000 1.170 167 A CA 1.903 53.755 52.037 -0.308 0.000 0.636 167 A CB -0.575 18.295 19.000 -0.216 0.000 0.810 167 A HN 0.710 nan 8.150 nan 0.000 0.448 168 Q N -0.917 118.645 119.800 -0.396 0.000 2.369 168 Q HA 0.050 4.396 4.340 0.011 0.000 0.206 168 Q C 1.703 177.344 176.000 -0.599 0.000 0.963 168 Q CA 1.304 56.761 55.803 -0.577 0.000 0.894 168 Q CB -0.142 28.108 28.738 -0.813 0.000 0.965 168 Q HN 0.998 nan 8.270 nan 0.000 0.475 169 I N -3.987 116.268 120.570 -0.524 0.000 4.456 169 I HA 0.291 4.467 4.170 0.011 0.000 0.329 169 I C 0.582 176.479 176.117 -0.366 0.000 1.313 169 I CA -0.538 60.420 61.300 -0.570 0.000 1.205 169 I CB 0.566 37.944 38.000 -1.036 0.000 1.179 169 I HN -0.082 nan 8.210 nan 0.000 0.419 170 I N 3.220 123.616 120.570 -0.289 0.000 2.588 170 I HA 0.107 4.284 4.170 0.011 0.000 0.283 170 I C 0.017 176.054 176.117 -0.134 0.000 1.119 170 I CA 0.076 61.261 61.300 -0.191 0.000 1.419 170 I CB 0.552 38.459 38.000 -0.155 0.000 1.394 170 I HN 0.256 nan 8.210 nan 0.000 0.562 171 Q N 5.317 125.063 119.800 -0.090 0.000 2.180 171 Q HA 0.344 4.691 4.340 0.011 0.000 0.241 171 Q C 0.913 176.889 176.000 -0.040 0.000 0.970 171 Q CA -0.051 55.719 55.803 -0.056 0.000 0.919 171 Q CB 1.300 30.020 28.738 -0.030 0.000 1.222 171 Q HN 0.837 nan 8.270 nan 0.000 0.482 172 A N 0.875 123.679 122.820 -0.026 0.000 1.948 172 A HA -0.200 4.127 4.320 0.011 0.000 0.220 172 A C 1.703 179.280 177.584 -0.011 0.000 1.177 172 A CA 2.374 54.401 52.037 -0.017 0.000 0.636 172 A CB -0.625 18.370 19.000 -0.009 0.000 0.815 172 A HN 0.712 nan 8.150 nan 0.000 0.449 173 A N -2.584 120.232 122.820 -0.007 0.000 2.238 173 A HA 0.488 4.814 4.320 0.011 0.000 0.208 173 A C 1.457 179.039 177.584 -0.002 0.000 1.177 173 A CA 1.109 53.146 52.037 -0.001 0.000 0.804 173 A CB -0.633 18.370 19.000 0.005 0.000 0.823 173 A HN 2.123 nan 8.150 nan 0.000 0.482 174 A N -1.202 121.610 122.820 -0.012 0.000 3.462 174 A HA -0.142 4.185 4.320 0.011 0.000 0.231 174 A C 0.498 178.077 177.584 -0.009 0.000 1.281 174 A CA 1.216 53.244 52.037 -0.014 0.000 1.268 174 A CB -2.424 16.573 19.000 -0.004 0.000 1.111 174 A HN 1.100 nan 8.150 nan 0.000 0.881 175 K N 0.203 120.599 120.400 -0.008 0.000 2.090 175 K HA 0.821 5.147 4.320 0.011 0.000 0.250 175 K C -0.304 176.276 176.600 -0.034 0.000 1.004 175 K CA -0.255 56.035 56.287 0.004 0.000 0.919 175 K CB 0.902 33.415 32.500 0.022 0.000 1.045 175 K HN 0.569 nan 8.250 nan 0.000 0.471 176 I N 2.453 123.007 120.570 -0.026 0.000 2.478 176 I HA 0.318 4.495 4.170 0.011 0.000 0.287 176 I C -2.202 173.963 176.117 0.081 0.000 1.042 176 I CA -2.462 58.786 61.300 -0.085 0.000 1.067 176 I CB 2.103 39.898 38.000 -0.342 0.000 1.233 176 I HN 0.741 nan 8.210 nan 0.000 0.431 177 P HA 0.312 nan 4.420 nan 0.000 0.274 177 P C 0.526 178.058 177.300 0.388 0.000 1.256 177 P CA 0.484 63.724 63.100 0.234 0.000 0.795 177 P CB 0.907 32.749 31.700 0.237 0.000 1.038 178 G N 0.657 109.592 108.800 0.225 0.000 2.531 178 G HA2 -0.133 3.834 3.960 0.011 0.000 0.274 178 G HA3 -0.133 3.834 3.960 0.011 0.000 0.274 178 G C -0.389 174.589 174.900 0.130 0.000 1.159 178 G CA 0.443 45.607 45.100 0.106 0.000 0.969 178 G HN 1.118 nan 8.290 nan 0.000 0.554 179 S N 0.763 116.525 115.700 0.104 0.000 2.564 179 S HA 0.789 5.266 4.470 0.011 0.000 0.274 179 S C -0.803 173.944 174.600 0.244 0.000 1.124 179 S CA 0.316 58.588 58.200 0.121 0.000 0.869 179 S CB 2.394 65.586 63.200 -0.014 0.000 1.105 179 S HN 2.148 nan 8.310 nan 0.000 0.472 180 H N -0.686 118.428 119.070 0.073 0.000 3.037 180 H HA 0.641 5.203 4.556 0.011 0.000 0.355 180 H C -2.402 172.938 175.328 0.020 0.000 1.263 180 H CA -0.727 55.342 56.048 0.036 0.000 1.129 180 H CB 0.991 30.714 29.762 -0.066 0.000 1.861 180 H HN 0.827 nan 8.280 nan 0.000 0.546 181 W N 3.281 124.448 121.300 -0.222 0.000 3.042 181 W HA 0.540 5.206 4.660 0.010 0.000 0.337 181 W C -2.201 174.226 176.519 -0.154 0.000 1.086 181 W CA -1.477 55.743 57.345 -0.208 0.000 1.236 181 W CB 1.278 30.672 29.460 -0.110 0.000 1.381 181 W HN 0.406 nan 8.180 nan 0.000 0.472 182 F N 7.720 127.433 119.950 -0.396 0.000 2.413 182 F HA 0.367 4.900 4.527 0.011 0.000 0.359 182 F C -1.583 173.492 175.800 -1.207 0.000 1.122 182 F CA -2.289 55.388 58.000 -0.537 0.000 1.160 182 F CB 0.388 39.243 39.000 -0.242 0.000 1.146 182 F HN -0.005 nan 8.300 nan 0.000 0.514 183 P HA 0.079 nan 4.420 nan 0.000 0.265 183 P C -2.429 174.525 177.300 -0.576 0.000 1.193 183 P CA -0.847 61.496 63.100 -1.263 0.000 0.765 183 P CB 0.094 31.406 31.700 -0.646 0.000 0.823 184 P HA -0.051 nan 4.420 nan 0.000 0.269 184 P C 0.570 177.696 177.300 -0.290 0.000 1.217 184 P CA 0.202 63.038 63.100 -0.440 0.000 0.783 184 P CB 0.354 31.767 31.700 -0.478 0.000 0.898 185 A N 2.462 125.128 122.820 -0.257 0.000 2.121 185 A HA -0.156 4.171 4.320 0.011 0.000 0.218 185 A C 1.448 178.827 177.584 -0.342 0.000 1.154 185 A CA 1.329 53.134 52.037 -0.387 0.000 0.679 185 A CB -1.099 17.726 19.000 -0.292 0.000 0.795 185 A HN 0.700 nan 8.150 nan 0.000 0.458 186 N N -1.697 116.922 118.700 -0.135 0.000 2.336 186 N HA -0.030 4.716 4.740 0.011 0.000 0.189 186 N C 0.463 175.920 175.510 -0.088 0.000 1.113 186 N CA 0.314 53.327 53.050 -0.063 0.000 0.858 186 N CB -0.396 38.115 38.487 0.041 0.000 0.970 186 N HN 0.422 nan 8.380 nan 0.000 0.471 187 Y N 0.460 120.520 120.300 -0.400 0.000 2.500 187 Y HA 0.166 4.722 4.550 0.011 0.000 0.270 187 Y C 0.028 175.879 175.900 -0.083 0.000 1.134 187 Y CA -0.757 57.034 58.100 -0.515 0.000 1.293 187 Y CB -0.218 38.098 38.460 -0.240 0.000 1.063 187 Y HN 0.144 nan 8.280 nan 0.000 0.534 188 Y N -3.575 116.688 120.300 -0.061 0.000 2.656 188 Y HA 0.592 5.149 4.550 0.011 0.000 0.334 188 Y C -0.760 175.090 175.900 -0.083 0.000 1.179 188 Y CA -2.267 55.788 58.100 -0.076 0.000 1.050 188 Y CB 0.572 38.959 38.460 -0.121 0.000 1.308 188 Y HN -0.350 nan 8.280 nan 0.000 0.456 189 E N 2.629 122.822 120.200 -0.011 0.000 2.338 189 E HA 0.279 4.636 4.350 0.011 0.000 0.272 189 E C -2.506 174.003 176.600 -0.152 0.000 1.029 189 E CA -1.741 54.592 56.400 -0.112 0.000 0.872 189 E CB 0.673 30.343 29.700 -0.050 0.000 1.015 189 E HN 0.463 nan 8.360 nan 0.000 0.417 190 P HA 0.009 nan 4.420 nan 0.000 0.265 190 P C -0.119 177.112 177.300 -0.115 0.000 1.187 190 P CA 0.384 63.358 63.100 -0.210 0.000 0.766 190 P CB 0.312 31.891 31.700 -0.201 0.000 0.820 191 I N 2.823 123.339 120.570 -0.090 0.000 2.213 191 I HA 0.053 4.230 4.170 0.011 0.000 0.295 191 I C -0.104 175.913 176.117 -0.167 0.000 1.172 191 I CA -0.378 60.822 61.300 -0.167 0.000 1.443 191 I CB -0.011 37.793 38.000 -0.326 0.000 1.491 191 I HN -0.012 nan 8.210 nan 0.000 0.652 192 V N 6.122 125.936 119.914 -0.167 0.000 2.389 192 V HA 0.123 4.250 4.120 0.011 0.000 0.264 192 V C 0.329 176.272 176.094 -0.251 0.000 1.049 192 V CA -0.350 61.832 62.300 -0.197 0.000 0.932 192 V CB 0.619 32.348 31.823 -0.157 0.000 1.011 192 V HN 0.620 nan 8.190 nan 0.000 0.475 193 Q N 5.087 124.647 119.800 -0.400 0.000 2.314 193 Q HA 0.502 4.848 4.340 0.011 0.000 0.259 193 Q C -0.711 174.940 176.000 -0.582 0.000 0.951 193 Q CA -0.368 55.124 55.803 -0.518 0.000 0.909 193 Q CB 2.111 30.366 28.738 -0.804 0.000 1.236 193 Q HN 0.673 nan 8.270 nan 0.000 0.444 194 Q N 0.732 120.374 119.800 -0.263 0.000 2.348 194 Q HA 0.790 5.137 4.340 0.011 0.000 0.271 194 Q C -1.165 174.733 176.000 -0.169 0.000 1.067 194 Q CA -0.786 54.891 55.803 -0.209 0.000 0.839 194 Q CB 2.302 30.926 28.738 -0.191 0.000 1.354 194 Q HN 0.681 nan 8.270 nan 0.000 0.447 195 A N 0.921 123.542 122.820 -0.331 0.000 2.413 195 A HA 0.852 5.179 4.320 0.011 0.000 0.307 195 A C -0.805 176.600 177.584 -0.298 0.000 1.087 195 A CA -0.582 51.138 52.037 -0.528 0.000 0.750 195 A CB 1.422 19.892 19.000 -0.883 0.000 1.296 195 A HN 0.495 nan 8.150 nan 0.000 0.423 196 V N -0.955 118.815 119.914 -0.241 0.000 3.114 196 V HA 0.706 4.832 4.120 0.011 0.000 0.308 196 V C -0.599 175.481 176.094 -0.022 0.000 1.168 196 V CA -0.831 61.446 62.300 -0.039 0.000 1.015 196 V CB 1.473 33.331 31.823 0.059 0.000 1.050 196 V HN 0.770 nan 8.190 nan 0.000 0.433 197 I N 1.541 122.133 120.570 0.038 0.000 2.396 197 I HA 0.355 4.531 4.170 0.011 0.000 0.292 197 I C 0.536 176.704 176.117 0.084 0.000 0.999 197 I CA -0.070 61.261 61.300 0.051 0.000 1.310 197 I CB 1.797 39.829 38.000 0.053 0.000 1.404 197 I HN 0.737 nan 8.210 nan 0.000 0.496 198 T N 6.125 120.736 114.554 0.096 0.000 2.779 198 T HA 0.033 4.390 4.350 0.011 0.000 0.296 198 T C 1.149 175.905 174.700 0.094 0.000 0.938 198 T CA -0.306 61.865 62.100 0.118 0.000 1.119 198 T CB 0.889 69.831 68.868 0.123 0.000 0.891 198 T HN 0.583 nan 8.240 nan 0.000 0.526 199 K N 2.635 123.093 120.400 0.097 0.000 2.113 199 K HA -0.159 4.168 4.320 0.011 0.000 0.208 199 K C 2.198 178.824 176.600 0.044 0.000 1.047 199 K CA 1.761 58.083 56.287 0.059 0.000 0.928 199 K CB -0.129 32.393 32.500 0.038 0.000 0.716 199 K HN 0.654 nan 8.250 nan 0.000 0.446 200 S N -0.257 115.476 115.700 0.054 0.000 2.607 200 S HA -0.047 4.429 4.470 0.011 0.000 0.224 200 S C 0.724 175.342 174.600 0.031 0.000 0.969 200 S CA 0.263 58.485 58.200 0.037 0.000 0.927 200 S CB -0.370 62.858 63.200 0.046 0.000 0.772 200 S HN 0.290 nan 8.310 nan 0.000 0.533 201 T N 1.471 116.048 114.554 0.039 0.000 2.939 201 T HA 0.284 4.641 4.350 0.011 0.000 0.312 201 T C 0.945 175.658 174.700 0.021 0.000 1.064 201 T CA 0.431 62.551 62.100 0.033 0.000 1.136 201 T CB 0.393 69.285 68.868 0.041 0.000 1.035 201 T HN 0.478 nan 8.240 nan 0.000 0.538 202 A N 4.117 126.946 122.820 0.016 0.000 2.423 202 A HA 0.305 4.632 4.320 0.011 0.000 0.246 202 A C 0.916 178.507 177.584 0.013 0.000 1.278 202 A CA -0.155 51.889 52.037 0.011 0.000 0.903 202 A CB 0.260 19.263 19.000 0.005 0.000 0.997 202 A HN 0.801 nan 8.150 nan 0.000 0.510 203 E N -0.171 120.039 120.200 0.015 0.000 4.017 203 E HA 0.093 4.449 4.350 0.011 0.000 0.205 203 E C 0.465 177.075 176.600 0.017 0.000 1.054 203 E CA -0.167 56.241 56.400 0.013 0.000 1.398 203 E CB 0.477 30.180 29.700 0.005 0.000 1.164 203 E HN 0.556 nan 8.360 nan 0.000 0.445 204 K N 1.174 121.587 120.400 0.021 0.000 2.020 204 K HA -0.191 4.135 4.320 0.011 0.000 0.212 204 K C 1.884 178.501 176.600 0.029 0.000 1.050 204 K CA 1.713 58.016 56.287 0.026 0.000 0.929 204 K CB 0.128 32.642 32.500 0.023 0.000 0.714 204 K HN 0.183 nan 8.250 nan 0.000 0.443 205 A N 1.327 124.163 122.820 0.026 0.000 1.877 205 A HA -0.222 4.105 4.320 0.011 0.000 0.216 205 A C 1.947 179.551 177.584 0.033 0.000 1.186 205 A CA 2.001 54.057 52.037 0.031 0.000 0.620 205 A CB -0.851 18.168 19.000 0.031 0.000 0.822 205 A HN 0.445 nan 8.150 nan 0.000 0.443 206 N N 0.202 118.907 118.700 0.008 0.000 2.166 206 N HA -0.069 4.678 4.740 0.011 0.000 0.186 206 N C 1.749 177.283 175.510 0.040 0.000 1.019 206 N CA 1.719 54.754 53.050 -0.026 0.000 0.856 206 N CB -0.416 38.004 38.487 -0.111 0.000 0.993 206 N HN 0.374 nan 8.380 nan 0.000 0.426 207 A N 0.693 123.540 122.820 0.045 0.000 1.902 207 A HA -0.119 4.207 4.320 0.011 0.000 0.217 207 A C 2.064 179.712 177.584 0.108 0.000 1.181 207 A CA 1.518 53.606 52.037 0.085 0.000 0.623 207 A CB -0.604 18.433 19.000 0.061 0.000 0.818 207 A HN 0.470 nan 8.150 nan 0.000 0.443 208 E N -0.793 119.451 120.200 0.073 0.000 2.110 208 E HA -0.244 4.112 4.350 0.011 0.000 0.193 208 E C 2.252 178.898 176.600 0.078 0.000 0.988 208 E CA 1.224 57.658 56.400 0.057 0.000 0.804 208 E CB -0.158 29.564 29.700 0.037 0.000 0.745 208 E HN 0.810 nan 8.360 nan 0.000 0.458 209 Q N 0.196 120.067 119.800 0.118 0.000 2.050 209 Q HA -0.210 4.137 4.340 0.011 0.000 0.202 209 Q C 2.028 178.173 176.000 0.242 0.000 0.980 209 Q CA 1.356 57.270 55.803 0.186 0.000 0.840 209 Q CB -0.158 28.710 28.738 0.218 0.000 0.898 209 Q HN 0.254 nan 8.270 nan 0.000 0.424 210 F N 0.609 120.558 119.950 -0.001 0.000 2.134 210 F HA -0.198 4.335 4.527 0.010 0.000 0.299 210 F C 2.016 177.838 175.800 0.036 0.000 1.097 210 F CA 1.276 59.145 58.000 -0.217 0.000 1.264 210 F CB -0.133 38.622 39.000 -0.409 0.000 1.001 210 F HN 0.129 nan 8.300 nan 0.000 0.479 211 M N -0.551 119.041 119.600 -0.013 0.000 2.159 211 M HA -0.175 4.311 4.480 0.011 0.000 0.263 211 M C 2.331 178.529 176.300 -0.171 0.000 1.063 211 M CA 1.363 56.622 55.300 -0.067 0.000 1.110 211 M CB -1.464 31.141 32.600 0.010 0.000 1.374 211 M HN 0.100 nan 8.290 nan 0.000 0.411 212 S N -0.542 115.109 115.700 -0.082 0.000 2.368 212 S HA -0.172 4.305 4.470 0.011 0.000 0.224 212 S C 1.462 176.048 174.600 -0.023 0.000 1.029 212 S CA 0.982 59.133 58.200 -0.081 0.000 0.988 212 S CB -0.424 62.773 63.200 -0.004 0.000 0.838 212 S HN 0.645 nan 8.310 nan 0.000 0.462 213 W N 2.161 123.395 121.300 -0.110 0.000 2.363 213 W HA -0.059 4.608 4.660 0.010 0.000 0.296 213 W C 1.840 178.275 176.519 -0.140 0.000 1.212 213 W CA 1.178 58.488 57.345 -0.058 0.000 1.260 213 W CB -0.205 29.292 29.460 0.061 0.000 1.131 213 W HN 0.133 nan 8.180 nan 0.000 0.530 214 M N 0.560 120.054 119.600 -0.176 0.000 2.435 214 M HA -0.162 4.324 4.480 0.011 0.000 0.262 214 M C 1.346 177.542 176.300 -0.174 0.000 1.065 214 M CA 1.629 56.790 55.300 -0.231 0.000 1.076 214 M CB -1.007 31.591 32.600 -0.004 0.000 1.403 214 M HN 0.111 nan 8.290 nan 0.000 0.454 215 K N -0.768 119.510 120.400 -0.204 0.000 2.367 215 K HA 0.192 4.518 4.320 0.011 0.000 0.194 215 K C 1.156 177.637 176.600 -0.197 0.000 1.027 215 K CA -0.037 56.151 56.287 -0.166 0.000 1.075 215 K CB 0.231 32.591 32.500 -0.233 0.000 0.845 215 K HN 0.261 nan 8.250 nan 0.000 0.529 216 G N 1.782 110.402 108.800 -0.299 0.000 2.616 216 G HA2 0.112 4.078 3.960 0.011 0.000 0.268 216 G HA3 0.112 4.078 3.960 0.011 0.000 0.268 216 G C -1.947 172.786 174.900 -0.277 0.000 1.213 216 G CA -1.164 43.772 45.100 -0.273 0.000 0.926 216 G HN -0.169 nan 8.290 nan 0.000 0.523 217 P HA -0.055 nan 4.420 nan 0.000 0.216 217 P C 1.839 179.048 177.300 -0.152 0.000 1.153 217 P CA 1.059 64.079 63.100 -0.132 0.000 0.848 217 P CB 0.248 31.905 31.700 -0.072 0.000 0.787 218 K N -0.393 119.898 120.400 -0.182 0.000 2.057 218 K HA 0.026 4.352 4.320 0.011 0.000 0.206 218 K C 2.104 178.564 176.600 -0.235 0.000 1.050 218 K CA 1.439 57.651 56.287 -0.124 0.000 0.935 218 K CB -1.026 31.488 32.500 0.023 0.000 0.715 218 K HN 0.035 nan 8.250 nan 0.000 0.439 219 A N 1.086 123.548 122.820 -0.596 0.000 1.877 219 A HA -0.119 4.207 4.320 0.011 0.000 0.216 219 A C 2.479 179.908 177.584 -0.259 0.000 1.186 219 A CA 1.566 53.230 52.037 -0.621 0.000 0.620 219 A CB -0.708 17.634 19.000 -1.097 0.000 0.822 219 A HN 0.057 nan 8.150 nan 0.000 0.443 220 V N -0.113 119.669 119.914 -0.221 0.000 2.407 220 V HA -0.264 3.862 4.120 0.011 0.000 0.248 220 V C 3.034 179.096 176.094 -0.052 0.000 1.055 220 V CA 1.942 64.182 62.300 -0.100 0.000 1.049 220 V CB -1.154 30.614 31.823 -0.090 0.000 0.662 220 V HN 0.625 nan 8.190 nan 0.000 0.455 221 A N -0.228 122.555 122.820 -0.061 0.000 1.933 221 A HA -0.157 4.170 4.320 0.011 0.000 0.218 221 A C 2.165 179.749 177.584 0.000 0.000 1.175 221 A CA 1.792 53.814 52.037 -0.024 0.000 0.628 221 A CB -0.496 18.491 19.000 -0.021 0.000 0.814 221 A HN 0.515 nan 8.150 nan 0.000 0.444 222 I N -0.407 120.162 120.570 -0.001 0.000 2.226 222 I HA -0.248 3.929 4.170 0.011 0.000 0.245 222 I C 2.268 178.420 176.117 0.058 0.000 1.100 222 I CA 1.232 62.548 61.300 0.027 0.000 1.374 222 I CB -0.290 37.733 38.000 0.039 0.000 1.057 222 I HN 0.301 nan 8.210 nan 0.000 0.413 223 I N 0.614 121.227 120.570 0.071 0.000 2.179 223 I HA -0.299 3.878 4.170 0.011 0.000 0.242 223 I C 2.467 178.715 176.117 0.219 0.000 1.088 223 I CA 1.528 62.931 61.300 0.172 0.000 1.357 223 I CB -0.360 37.708 38.000 0.113 0.000 1.051 223 I HN 0.148 nan 8.210 nan 0.000 0.409 224 K N 0.768 121.232 120.400 0.107 0.000 2.148 224 K HA -0.083 4.243 4.320 0.011 0.000 0.204 224 K C 2.207 178.835 176.600 0.047 0.000 1.050 224 K CA 1.316 57.647 56.287 0.073 0.000 0.942 224 K CB -0.209 32.306 32.500 0.025 0.000 0.724 224 K HN 0.300 nan 8.250 nan 0.000 0.446 225 A N 1.320 124.164 122.820 0.040 0.000 2.019 225 A HA -0.055 4.271 4.320 0.011 0.000 0.219 225 A C 2.129 179.717 177.584 0.005 0.000 1.164 225 A CA 1.618 53.663 52.037 0.015 0.000 0.644 225 A CB -0.363 18.644 19.000 0.012 0.000 0.805 225 A HN 0.306 nan 8.150 nan 0.000 0.449 226 A N -1.890 120.958 122.820 0.047 0.000 2.238 226 A HA 0.426 4.753 4.320 0.011 0.000 0.208 226 A C 1.705 179.211 177.584 -0.131 0.000 1.177 226 A CA 1.125 53.167 52.037 0.007 0.000 0.804 226 A CB -0.842 18.248 19.000 0.150 0.000 0.823 226 A HN 1.796 nan 8.150 nan 0.000 0.482 227 G N -2.340 106.405 108.800 -0.093 0.000 2.175 227 G HA2 -0.277 3.689 3.960 0.011 0.000 0.244 227 G HA3 -0.277 3.689 3.960 0.011 0.000 0.244 227 G C 0.032 174.817 174.900 -0.192 0.000 0.982 227 G CA 0.218 45.218 45.100 -0.166 0.000 0.641 227 G HN 0.425 nan 8.290 nan 0.000 0.527 228 Y N 0.164 120.462 120.300 -0.004 0.000 2.314 228 Y HA 0.484 5.040 4.550 0.010 0.000 0.334 228 Y C 1.219 177.090 175.900 -0.049 0.000 1.266 228 Y CA -0.074 58.017 58.100 -0.015 0.000 1.391 228 Y CB 1.045 39.511 38.460 0.010 0.000 1.306 228 Y HN 0.487 nan 8.280 nan 0.000 0.558 229 V N 0.603 120.576 119.914 0.098 0.000 3.093 229 V HA 0.624 4.750 4.120 0.011 0.000 0.320 229 V C -0.829 175.262 176.094 -0.004 0.000 1.093 229 V CA -1.076 61.234 62.300 0.016 0.000 1.016 229 V CB 1.825 33.627 31.823 -0.035 0.000 1.096 229 V HN 0.516 nan 8.190 nan 0.000 0.452 230 L N 0.821 122.028 121.223 -0.027 0.000 2.323 230 L HA 0.679 5.025 4.340 0.011 0.000 0.265 230 L C -2.425 174.418 176.870 -0.046 0.000 1.012 230 L CA -1.635 53.181 54.840 -0.040 0.000 0.820 230 L CB 1.374 43.419 42.059 -0.023 0.000 1.334 230 L HN 0.603 nan 8.230 nan 0.000 0.427 231 P HA 0.115 nan 4.420 nan 0.000 0.266 231 P C -0.264 177.015 177.300 -0.035 0.000 1.195 231 P CA -0.075 62.999 63.100 -0.043 0.000 0.768 231 P CB 0.600 32.281 31.700 -0.031 0.000 0.838 232 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 232 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 232 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 232 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 232 Q HN 0.000 nan 8.270 nan 0.000 0.481