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 1l9w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 0.356 120.765 120.400 0.015 0.000 2.598 2 K HA 0.586 4.906 4.320 -0.000 0.000 0.271 2 K C -1.511 175.088 176.600 -0.002 0.000 0.947 2 K CA -0.279 56.013 56.287 0.008 0.000 0.854 2 K CB 1.903 34.412 32.500 0.014 0.000 1.401 2 K HN 0.511 nan 8.250 nan 0.000 0.415 3 T N -1.203 113.341 114.554 -0.015 0.000 2.938 3 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 3 T C -0.773 173.889 174.700 -0.065 0.000 1.028 3 T CA -0.732 61.347 62.100 -0.034 0.000 1.005 3 T CB 1.579 70.427 68.868 -0.034 0.000 1.157 3 T HN 0.304 nan 8.240 nan 0.000 0.550 4 V N 1.451 121.297 119.914 -0.114 0.000 2.483 4 V HA 0.512 4.632 4.120 -0.000 0.000 0.297 4 V C -0.273 175.678 176.094 -0.238 0.000 1.027 4 V CA -0.731 61.430 62.300 -0.232 0.000 0.855 4 V CB 1.913 33.560 31.823 -0.292 0.000 0.995 4 V HN 1.161 nan 8.190 nan 0.000 0.424 5 T N 4.643 119.052 114.554 -0.243 0.000 2.756 5 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 5 T C -0.411 174.184 174.700 -0.175 0.000 0.985 5 T CA -0.393 61.613 62.100 -0.156 0.000 0.955 5 T CB 1.382 70.207 68.868 -0.071 0.000 0.930 5 T HN 0.330 nan 8.240 nan 0.000 0.451 6 V N 4.811 124.650 119.914 -0.124 0.000 2.487 6 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 6 V C 0.631 176.727 176.094 0.003 0.000 1.028 6 V CA -0.860 61.418 62.300 -0.036 0.000 0.860 6 V CB 1.362 33.168 31.823 -0.027 0.000 0.991 6 V HN 0.937 nan 8.190 nan 0.000 0.427 7 K N 2.722 123.144 120.400 0.037 0.000 1.791 7 K HA -0.263 4.057 4.320 -0.000 0.000 0.140 7 K C 0.687 177.289 176.600 0.003 0.000 1.312 7 K CA 1.942 58.243 56.287 0.023 0.000 0.382 7 K CB -0.680 31.834 32.500 0.023 0.000 0.635 7 K HN 0.938 nan 8.250 nan 0.000 0.838 8 N N 1.587 120.282 118.700 -0.009 0.000 2.238 8 N HA 0.107 4.847 4.740 -0.000 0.000 0.222 8 N C -0.131 175.362 175.510 -0.029 0.000 1.133 8 N CA 0.017 53.057 53.050 -0.018 0.000 0.854 8 N CB 0.172 38.647 38.487 -0.020 0.000 1.041 8 N HN 0.282 nan 8.380 nan 0.000 0.510 9 L N 0.941 122.144 121.223 -0.033 0.000 2.307 9 L HA 0.508 4.847 4.340 -0.000 0.000 0.282 9 L C -0.599 176.237 176.870 -0.056 0.000 1.051 9 L CA -0.592 54.222 54.840 -0.043 0.000 0.804 9 L CB 1.099 43.135 42.059 -0.039 0.000 1.197 9 L HN -0.030 nan 8.230 nan 0.000 0.431 10 I N 6.648 127.186 120.570 -0.053 0.000 2.306 10 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 10 I C -0.339 175.744 176.117 -0.057 0.000 1.036 10 I CA -0.228 61.038 61.300 -0.056 0.000 1.221 10 I CB 0.700 38.674 38.000 -0.043 0.000 1.385 10 I HN 0.503 nan 8.210 nan 0.000 0.472 11 I N 5.583 126.112 120.570 -0.069 0.000 2.365 11 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 11 I C 1.169 177.260 176.117 -0.044 0.000 1.004 11 I CA 0.163 61.429 61.300 -0.057 0.000 1.311 11 I CB 1.333 39.294 38.000 -0.066 0.000 1.401 11 I HN 0.892 nan 8.210 nan 0.000 0.491 12 G N 4.418 113.201 108.800 -0.029 0.000 2.211 12 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.201 12 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.201 12 G C -0.111 174.782 174.900 -0.012 0.000 0.997 12 G CA 0.037 45.128 45.100 -0.016 0.000 0.652 12 G HN 0.742 nan 8.290 nan 0.000 0.500 13 E N -0.369 119.820 120.200 -0.020 0.000 2.367 13 E HA 0.580 4.930 4.350 -0.000 0.000 0.273 13 E C 0.780 177.366 176.600 -0.023 0.000 0.903 13 E CA 0.095 56.487 56.400 -0.013 0.000 0.764 13 E CB 1.828 31.521 29.700 -0.012 0.000 1.252 13 E HN 1.733 nan 8.360 nan 0.000 0.446 14 G N 2.223 111.018 108.800 -0.007 0.000 2.539 14 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 14 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 14 G C -0.177 174.680 174.900 -0.072 0.000 1.233 14 G CA 0.070 45.156 45.100 -0.024 0.000 0.936 14 G HN 0.715 nan 8.290 nan 0.000 0.571 15 M N 2.122 121.590 119.600 -0.219 0.000 2.250 15 M HA 0.443 4.922 4.480 -0.000 0.000 0.344 15 M C -1.876 174.351 176.300 -0.121 0.000 1.150 15 M CA -1.455 53.699 55.300 -0.243 0.000 1.147 15 M CB 1.005 33.332 32.600 -0.456 0.000 1.498 15 M HN 0.357 nan 8.290 nan 0.000 0.461 16 P HA 0.001 nan 4.420 nan 0.000 0.265 16 P C -1.359 175.908 177.300 -0.055 0.000 1.187 16 P CA 0.212 63.285 63.100 -0.044 0.000 0.766 16 P CB 0.285 31.974 31.700 -0.018 0.000 0.820 17 K N 2.766 123.137 120.400 -0.048 0.000 2.118 17 K HA 0.418 4.738 4.320 -0.000 0.000 0.267 17 K C 0.254 176.819 176.600 -0.059 0.000 0.991 17 K CA -0.529 55.727 56.287 -0.052 0.000 0.916 17 K CB 0.719 33.189 32.500 -0.049 0.000 1.041 17 K HN 0.417 nan 8.250 nan 0.000 0.455 18 I N 3.652 124.196 120.570 -0.043 0.000 2.331 18 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 18 I C 0.225 176.288 176.117 -0.090 0.000 0.998 18 I CA -0.464 60.804 61.300 -0.054 0.000 1.267 18 I CB 0.700 38.704 38.000 0.006 0.000 1.386 18 I HN 0.248 nan 8.210 nan 0.000 0.476 19 I N 6.809 127.199 120.570 -0.300 0.000 2.530 19 I HA 0.529 4.699 4.170 -0.000 0.000 0.297 19 I C -0.504 175.362 176.117 -0.419 0.000 1.011 19 I CA -1.007 60.018 61.300 -0.458 0.000 1.107 19 I CB 2.045 39.416 38.000 -1.048 0.000 1.285 19 I HN 0.287 nan 8.210 nan 0.000 0.436 20 V N 1.242 120.967 119.914 -0.316 0.000 2.789 20 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 20 V C -0.366 175.695 176.094 -0.056 0.000 1.073 20 V CA -0.429 61.749 62.300 -0.203 0.000 0.921 20 V CB 1.720 33.314 31.823 -0.381 0.000 1.009 20 V HN 0.694 nan 8.190 nan 0.000 0.426 21 S N 4.797 120.561 115.700 0.106 0.000 2.442 21 S HA 0.658 5.128 4.470 -0.000 0.000 0.297 21 S C -0.390 174.277 174.600 0.111 0.000 1.131 21 S CA -0.417 57.852 58.200 0.116 0.000 1.092 21 S CB 1.250 64.528 63.200 0.129 0.000 0.998 21 S HN 0.890 nan 8.310 nan 0.000 0.478 22 L N 3.906 125.122 121.223 -0.010 0.000 2.326 22 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 22 L C -0.777 176.049 176.870 -0.074 0.000 1.092 22 L CA -0.179 54.530 54.840 -0.219 0.000 0.810 22 L CB 0.603 42.444 42.059 -0.363 0.000 1.153 22 L HN 0.669 nan 8.230 nan 0.000 0.439 23 M N 5.017 124.544 119.600 -0.122 0.000 2.007 23 M HA 0.422 4.902 4.480 -0.000 0.000 0.285 23 M C -0.387 175.923 176.300 0.017 0.000 0.893 23 M CA -0.172 55.018 55.300 -0.184 0.000 0.925 23 M CB 1.714 33.994 32.600 -0.534 0.000 1.568 23 M HN 0.618 nan 8.290 nan 0.000 0.414 24 G N 0.978 109.886 108.800 0.181 0.000 2.566 24 G HA2 0.539 4.499 3.960 -0.000 0.000 0.311 24 G HA3 0.539 4.499 3.960 -0.000 0.000 0.311 24 G C -0.116 174.978 174.900 0.323 0.000 1.322 24 G CA -0.498 44.719 45.100 0.196 0.000 0.969 24 G HN 0.691 nan 8.290 nan 0.000 0.490 25 R N -0.056 120.576 120.500 0.220 0.000 2.200 25 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 25 R C 0.152 176.507 176.300 0.090 0.000 1.033 25 R CA 1.374 57.572 56.100 0.164 0.000 1.000 25 R CB 0.228 30.573 30.300 0.075 0.000 0.906 25 R HN 0.790 nan 8.270 nan 0.000 0.462 26 D N -3.413 117.092 120.400 0.175 0.000 2.759 26 D HA 0.089 4.729 4.640 -0.000 0.000 0.321 26 D C 0.567 177.071 176.300 0.339 0.000 1.267 26 D CA -0.716 53.348 54.000 0.105 0.000 0.933 26 D CB -0.073 40.724 40.800 -0.004 0.000 1.431 26 D HN -0.151 nan 8.370 nan 0.000 0.504 27 I N -0.246 120.504 120.570 0.301 0.000 2.315 27 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 27 I C 1.549 177.727 176.117 0.101 0.000 1.117 27 I CA 0.858 62.288 61.300 0.216 0.000 1.404 27 I CB -0.543 37.563 38.000 0.177 0.000 1.071 27 I HN 0.268 nan 8.210 nan 0.000 0.419 28 N N 1.011 119.757 118.700 0.076 0.000 2.084 28 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 28 N C 2.050 177.583 175.510 0.039 0.000 1.030 28 N CA 1.911 54.988 53.050 0.044 0.000 0.849 28 N CB -0.521 37.986 38.487 0.033 0.000 1.012 28 N HN 0.330 nan 8.380 nan 0.000 0.423 29 S N 0.550 116.284 115.700 0.057 0.000 2.399 29 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 29 S C 2.303 176.914 174.600 0.017 0.000 1.022 29 S CA 0.643 58.870 58.200 0.045 0.000 0.983 29 S CB -0.577 62.664 63.200 0.068 0.000 0.803 29 S HN 0.049 nan 8.310 nan 0.000 0.480 30 V N 2.399 122.331 119.914 0.030 0.000 2.287 30 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 30 V C 2.599 178.608 176.094 -0.140 0.000 1.053 30 V CA 2.102 64.354 62.300 -0.080 0.000 1.027 30 V CB -0.574 31.172 31.823 -0.129 0.000 0.646 30 V HN 0.497 nan 8.190 nan 0.000 0.447 31 K N -0.061 120.288 120.400 -0.085 0.000 2.097 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 31 K C 2.170 178.740 176.600 -0.050 0.000 1.050 31 K CA 1.372 57.614 56.287 -0.075 0.000 0.938 31 K CB -0.310 32.166 32.500 -0.038 0.000 0.718 31 K HN 0.421 nan 8.250 nan 0.000 0.442 32 A N 1.791 124.595 122.820 -0.027 0.000 1.865 32 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 32 A C 1.878 179.456 177.584 -0.009 0.000 1.191 32 A CA 1.760 53.794 52.037 -0.006 0.000 0.623 32 A CB -0.520 18.486 19.000 0.010 0.000 0.826 32 A HN 0.412 nan 8.150 nan 0.000 0.444 33 E N -0.063 120.106 120.200 -0.051 0.000 2.150 33 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 33 E C 2.206 178.710 176.600 -0.160 0.000 0.985 33 E CA 1.053 57.397 56.400 -0.093 0.000 0.814 33 E CB -0.431 29.145 29.700 -0.206 0.000 0.752 33 E HN 0.608 nan 8.360 nan 0.000 0.466 34 A N 1.393 124.108 122.820 -0.175 0.000 1.969 34 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 34 A C 2.181 179.772 177.584 0.012 0.000 1.169 34 A CA 0.670 52.630 52.037 -0.128 0.000 0.635 34 A CB -0.232 18.671 19.000 -0.160 0.000 0.810 34 A HN 0.095 nan 8.150 nan 0.000 0.445 35 L N -0.560 120.672 121.223 0.015 0.000 2.027 35 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 35 L C 2.986 179.912 176.870 0.093 0.000 1.074 35 L CA 2.058 56.925 54.840 0.045 0.000 0.745 35 L CB -1.644 40.430 42.059 0.025 0.000 0.898 35 L HN 0.435 nan 8.230 nan 0.000 0.433 36 A N -1.306 121.589 122.820 0.125 0.000 1.902 36 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 36 A C 2.063 179.792 177.584 0.242 0.000 1.181 36 A CA 1.334 53.471 52.037 0.167 0.000 0.623 36 A CB -0.871 18.251 19.000 0.203 0.000 0.818 36 A HN 0.397 nan 8.150 nan 0.000 0.443 37 Y N -0.300 120.035 120.300 0.058 0.000 2.403 37 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 37 Y C 2.402 178.442 175.900 0.233 0.000 1.143 37 Y CA 0.989 59.165 58.100 0.127 0.000 1.257 37 Y CB -0.554 37.936 38.460 0.050 0.000 0.984 37 Y HN 0.308 nan 8.280 nan 0.000 0.550 38 R N 0.402 121.071 120.500 0.282 0.000 2.117 38 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 38 R C 1.546 177.908 176.300 0.105 0.000 1.143 38 R CA 1.576 57.773 56.100 0.161 0.000 0.968 38 R CB 0.030 30.384 30.300 0.090 0.000 0.863 38 R HN 0.259 nan 8.270 nan 0.000 0.444 39 E N -0.386 119.879 120.200 0.108 0.000 2.502 39 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 39 E C 0.162 176.794 176.600 0.053 0.000 1.062 39 E CA 0.383 56.818 56.400 0.057 0.000 0.867 39 E CB 0.394 30.120 29.700 0.044 0.000 0.888 39 E HN 0.316 nan 8.360 nan 0.000 0.510 40 A N 0.702 123.591 122.820 0.115 0.000 2.256 40 A HA 0.528 4.848 4.320 -0.000 0.000 0.318 40 A C -0.005 177.617 177.584 0.065 0.000 1.103 40 A CA -0.403 51.700 52.037 0.109 0.000 0.860 40 A CB 0.879 19.934 19.000 0.093 0.000 1.182 40 A HN -0.035 nan 8.150 nan 0.000 0.501 41 T N 1.652 116.229 114.554 0.038 0.000 2.756 41 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 41 T C -0.938 173.767 174.700 0.008 0.000 0.985 41 T CA 0.139 62.181 62.100 -0.097 0.000 0.955 41 T CB -0.383 68.447 68.868 -0.064 0.000 0.930 41 T HN 0.723 nan 8.240 nan 0.000 0.451 42 F N 0.101 120.023 119.950 -0.046 0.000 2.713 42 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 42 F C -0.184 175.586 175.800 -0.049 0.000 1.141 42 F CA -1.303 56.663 58.000 -0.056 0.000 0.939 42 F CB 0.821 39.785 39.000 -0.061 0.000 1.325 42 F HN 0.248 nan 8.300 nan 0.000 0.453 43 D N 0.904 121.381 120.400 0.129 0.000 2.277 43 D HA 0.261 4.901 4.640 -0.000 0.000 0.209 43 D C 0.275 176.655 176.300 0.132 0.000 0.970 43 D CA 1.413 55.430 54.000 0.028 0.000 0.874 43 D CB 1.184 41.982 40.800 -0.003 0.000 0.982 43 D HN 0.350 nan 8.370 nan 0.000 0.504 44 I N 1.111 121.846 120.570 0.277 0.000 2.619 44 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 44 I C -1.179 175.072 176.117 0.224 0.000 1.100 44 I CA -0.957 60.456 61.300 0.189 0.000 1.043 44 I CB 3.104 41.128 38.000 0.040 0.000 1.239 44 I HN -0.205 nan 8.210 nan 0.000 0.420 45 L N 5.970 127.330 121.223 0.229 0.000 2.325 45 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 45 L C -0.211 176.706 176.870 0.079 0.000 1.054 45 L CA 0.202 55.092 54.840 0.083 0.000 0.804 45 L CB 1.359 43.503 42.059 0.142 0.000 1.200 45 L HN 0.646 nan 8.230 nan 0.000 0.436 46 E N 4.085 124.319 120.200 0.056 0.000 2.176 46 E HA 0.171 4.521 4.350 -0.000 0.000 0.267 46 E C -1.897 174.794 176.600 0.152 0.000 0.893 46 E CA -0.808 55.667 56.400 0.125 0.000 0.761 46 E CB 0.870 30.672 29.700 0.170 0.000 1.133 46 E HN 0.645 nan 8.360 nan 0.000 0.409 47 W N 6.397 127.655 121.300 -0.069 0.000 2.308 47 W HA 0.298 4.958 4.660 -0.000 0.000 0.311 47 W C -0.655 175.749 176.519 -0.191 0.000 1.088 47 W CA -1.303 55.953 57.345 -0.149 0.000 1.309 47 W CB 0.756 30.129 29.460 -0.146 0.000 1.229 47 W HN 0.463 nan 8.180 nan 0.000 0.427 48 R N 5.932 126.307 120.500 -0.208 0.000 2.325 48 R HA 0.080 4.420 4.340 -0.000 0.000 0.323 48 R C 0.865 176.802 176.300 -0.606 0.000 1.177 48 R CA -0.056 55.836 56.100 -0.348 0.000 1.018 48 R CB 0.262 30.430 30.300 -0.220 0.000 1.070 48 R HN 0.527 nan 8.270 nan 0.000 0.495 49 V N 2.125 121.470 119.914 -0.949 0.000 2.515 49 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 49 V C 1.929 177.741 176.094 -0.471 0.000 1.058 49 V CA 2.065 63.719 62.300 -1.077 0.000 1.064 49 V CB -0.419 30.711 31.823 -1.155 0.000 0.675 49 V HN 0.657 nan 8.190 nan 0.000 0.461 50 D N -0.669 119.343 120.400 -0.647 0.000 2.354 50 D HA -0.251 4.389 4.640 -0.000 0.000 0.216 50 D C 1.585 177.728 176.300 -0.261 0.000 0.970 50 D CA 1.183 54.738 54.000 -0.741 0.000 0.905 50 D CB -0.573 39.517 40.800 -1.183 0.000 0.903 50 D HN 0.592 nan 8.370 nan 0.000 0.508 51 H N -1.252 117.696 119.070 -0.204 0.000 2.548 51 H HA 0.055 4.611 4.556 -0.000 0.000 0.265 51 H C -0.079 175.308 175.328 0.098 0.000 0.969 51 H CA -0.219 55.799 56.048 -0.051 0.000 1.155 51 H CB 0.137 29.888 29.762 -0.018 0.000 1.394 51 H HN 0.073 nan 8.280 nan 0.000 0.570 52 F N 2.003 121.983 119.950 0.049 0.000 2.438 52 F HA 0.026 4.553 4.527 -0.000 0.000 0.356 52 F C 1.337 177.185 175.800 0.080 0.000 1.099 52 F CA -0.357 57.705 58.000 0.103 0.000 1.185 52 F CB 0.950 40.022 39.000 0.120 0.000 1.115 52 F HN -0.057 nan 8.300 nan 0.000 0.526 53 M N 2.753 122.231 119.600 -0.203 0.000 2.236 53 M HA -0.039 4.441 4.480 -0.000 0.000 0.266 53 M C 0.571 176.730 176.300 -0.234 0.000 1.070 53 M CA 1.546 56.740 55.300 -0.177 0.000 1.137 53 M CB -0.086 32.413 32.600 -0.169 0.000 1.378 53 M HN 0.405 nan 8.290 nan 0.000 0.426 54 D N 1.900 121.958 120.400 -0.569 0.000 3.008 54 D HA 0.108 4.748 4.640 -0.000 0.000 0.242 54 D C 1.258 177.618 176.300 0.100 0.000 1.222 54 D CA 0.109 53.962 54.000 -0.245 0.000 0.883 54 D CB -0.406 40.226 40.800 -0.279 0.000 1.110 54 D HN 0.659 nan 8.370 nan 0.000 0.455 55 I N -2.919 117.783 120.570 0.220 0.000 3.176 55 I HA 0.030 4.200 4.170 -0.000 0.000 0.275 55 I C 1.757 178.066 176.117 0.319 0.000 1.298 55 I CA 0.231 61.730 61.300 0.332 0.000 1.445 55 I CB -0.036 38.132 38.000 0.280 0.000 1.075 55 I HN -0.044 nan 8.210 nan 0.000 0.482 56 A N 0.629 123.596 122.820 0.244 0.000 2.208 56 A HA 0.134 4.454 4.320 -0.000 0.000 0.209 56 A C 1.354 179.029 177.584 0.152 0.000 1.161 56 A CA 0.486 52.651 52.037 0.214 0.000 0.782 56 A CB -0.197 18.845 19.000 0.069 0.000 0.816 56 A HN 0.435 nan 8.150 nan 0.000 0.477 57 S N -0.645 115.162 115.700 0.178 0.000 2.498 57 S HA 0.346 4.816 4.470 -0.000 0.000 0.324 57 S C 0.980 175.702 174.600 0.202 0.000 1.071 57 S CA -0.019 58.274 58.200 0.154 0.000 1.113 57 S CB 0.714 63.991 63.200 0.129 0.000 0.976 57 S HN 0.302 nan 8.310 nan 0.000 0.462 58 T N 4.197 118.854 114.554 0.172 0.000 2.803 58 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 58 T C 1.753 176.540 174.700 0.145 0.000 1.052 58 T CA 1.660 63.854 62.100 0.157 0.000 1.136 58 T CB -0.243 68.690 68.868 0.108 0.000 0.864 58 T HN 0.794 nan 8.240 nan 0.000 0.467 59 Q N 0.771 120.648 119.800 0.128 0.000 2.084 59 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 59 Q C 2.437 178.534 176.000 0.161 0.000 0.978 59 Q CA 1.537 57.409 55.803 0.115 0.000 0.844 59 Q CB -0.164 28.628 28.738 0.089 0.000 0.898 59 Q HN 0.409 nan 8.270 nan 0.000 0.426 60 S N -0.177 115.653 115.700 0.217 0.000 2.359 60 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 60 S C 1.967 176.818 174.600 0.419 0.000 1.035 60 S CA 1.472 59.870 58.200 0.330 0.000 1.018 60 S CB -0.299 63.124 63.200 0.371 0.000 0.876 60 S HN 0.302 nan 8.310 nan 0.000 0.448 61 V N 2.184 122.336 119.914 0.398 0.000 2.295 61 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 61 V C 2.114 178.362 176.094 0.257 0.000 1.049 61 V CA 1.482 63.952 62.300 0.283 0.000 1.024 61 V CB -0.837 31.159 31.823 0.289 0.000 0.648 61 V HN 0.427 nan 8.190 nan 0.000 0.447 62 L N -0.039 121.296 121.223 0.187 0.000 2.275 62 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 62 L C 2.480 179.390 176.870 0.067 0.000 1.119 62 L CA 1.464 56.376 54.840 0.121 0.000 0.790 62 L CB -0.943 41.160 42.059 0.073 0.000 0.919 62 L HN 0.389 nan 8.230 nan 0.000 0.443 63 T N -0.264 114.338 114.554 0.081 0.000 2.896 63 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 63 T C 2.116 176.802 174.700 -0.023 0.000 1.050 63 T CA 1.000 63.127 62.100 0.045 0.000 1.140 63 T CB -0.081 68.838 68.868 0.085 0.000 0.877 63 T HN 0.399 nan 8.240 nan 0.000 0.457 64 A N 1.606 124.397 122.820 -0.050 0.000 1.933 64 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 64 A C 2.600 179.862 177.584 -0.538 0.000 1.175 64 A CA 1.753 53.599 52.037 -0.319 0.000 0.628 64 A CB -0.999 17.698 19.000 -0.506 0.000 0.814 64 A HN 0.503 nan 8.150 nan 0.000 0.444 65 A N -0.799 121.806 122.820 -0.359 0.000 1.930 65 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 65 A C 2.259 179.730 177.584 -0.189 0.000 1.175 65 A CA 1.343 53.202 52.037 -0.297 0.000 0.627 65 A CB -0.472 18.589 19.000 0.103 0.000 0.815 65 A HN 0.434 nan 8.150 nan 0.000 0.443 66 R N -0.018 120.413 120.500 -0.116 0.000 2.096 66 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 66 R C 1.982 178.221 176.300 -0.102 0.000 1.127 66 R CA 1.800 57.853 56.100 -0.079 0.000 0.968 66 R CB -0.505 29.767 30.300 -0.046 0.000 0.861 66 R HN 0.407 nan 8.270 nan 0.000 0.440 67 V N 1.038 120.866 119.914 -0.143 0.000 2.343 67 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 67 V C 2.384 178.376 176.094 -0.171 0.000 1.051 67 V CA 1.685 63.900 62.300 -0.141 0.000 1.036 67 V CB -0.426 31.302 31.823 -0.159 0.000 0.654 67 V HN 0.266 nan 8.190 nan 0.000 0.451 68 I N -0.085 120.325 120.570 -0.266 0.000 2.233 68 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 68 I C 2.767 178.810 176.117 -0.123 0.000 1.093 68 I CA 1.638 62.795 61.300 -0.240 0.000 1.380 68 I CB -0.360 37.416 38.000 -0.373 0.000 1.067 68 I HN 0.208 nan 8.210 nan 0.000 0.413 69 R N 1.391 121.829 120.500 -0.104 0.000 2.091 69 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 69 R C 1.806 178.086 176.300 -0.034 0.000 1.136 69 R CA 1.913 57.987 56.100 -0.043 0.000 0.959 69 R CB -0.396 29.885 30.300 -0.031 0.000 0.856 69 R HN 0.301 nan 8.270 nan 0.000 0.437 70 D N -0.133 120.239 120.400 -0.046 0.000 2.117 70 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 70 D C 1.622 177.906 176.300 -0.027 0.000 0.987 70 D CA 1.711 55.692 54.000 -0.032 0.000 0.829 70 D CB -0.265 40.515 40.800 -0.033 0.000 0.961 70 D HN 0.437 nan 8.370 nan 0.000 0.460 71 A N -0.378 122.420 122.820 -0.037 0.000 2.067 71 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 71 A C 1.403 178.987 177.584 -0.000 0.000 1.156 71 A CA 0.568 52.593 52.037 -0.020 0.000 0.683 71 A CB -0.021 18.964 19.000 -0.025 0.000 0.808 71 A HN 0.148 nan 8.150 nan 0.000 0.455 72 M N 0.206 119.808 119.600 0.003 0.000 2.720 72 M HA 0.221 4.701 4.480 -0.000 0.000 0.250 72 M C -2.089 174.224 176.300 0.021 0.000 1.280 72 M CA -1.363 53.955 55.300 0.030 0.000 0.579 72 M CB 2.214 34.862 32.600 0.080 0.000 1.469 72 M HN 0.031 nan 8.290 nan 0.000 0.416 73 P HA -0.097 nan 4.420 nan 0.000 0.222 73 P C -0.121 177.186 177.300 0.011 0.000 1.147 73 P CA 1.305 64.409 63.100 0.007 0.000 0.790 73 P CB 0.397 32.097 31.700 0.000 0.000 0.780 74 D N -0.813 119.591 120.400 0.006 0.000 2.501 74 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 74 D C 0.269 176.571 176.300 0.003 0.000 1.202 74 D CA -0.182 53.820 54.000 0.002 0.000 0.829 74 D CB 0.796 41.589 40.800 -0.012 0.000 1.023 74 D HN 0.132 nan 8.370 nan 0.000 0.499 75 I N 2.310 122.893 120.570 0.022 0.000 2.359 75 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 75 I C -2.236 173.928 176.117 0.078 0.000 0.987 75 I CA -2.640 58.686 61.300 0.044 0.000 1.225 75 I CB 1.212 39.269 38.000 0.094 0.000 1.366 75 I HN -0.376 nan 8.210 nan 0.000 0.466 76 P HA 0.044 nan 4.420 nan 0.000 0.260 76 P C -0.573 176.801 177.300 0.124 0.000 1.185 76 P CA -0.077 63.078 63.100 0.092 0.000 0.763 76 P CB 0.352 32.094 31.700 0.069 0.000 0.776 77 L N 5.559 126.860 121.223 0.131 0.000 2.296 77 L HA 0.577 4.917 4.340 -0.000 0.000 0.286 77 L C -1.186 175.797 176.870 0.190 0.000 1.023 77 L CA -0.798 54.135 54.840 0.155 0.000 0.812 77 L CB 1.320 43.462 42.059 0.138 0.000 1.223 77 L HN 0.145 nan 8.230 nan 0.000 0.421 78 L N 5.619 126.964 121.223 0.204 0.000 2.298 78 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 78 L C -1.401 175.632 176.870 0.272 0.000 1.013 78 L CA -0.146 54.828 54.840 0.222 0.000 0.824 78 L CB 1.110 43.274 42.059 0.174 0.000 1.221 78 L HN 0.601 nan 8.230 nan 0.000 0.418 79 F N 4.477 124.508 119.950 0.134 0.000 2.404 79 F HA 0.602 5.129 4.527 -0.000 0.000 0.358 79 F C -0.260 175.567 175.800 0.045 0.000 1.120 79 F CA 0.165 58.229 58.000 0.108 0.000 1.144 79 F CB 0.892 39.944 39.000 0.087 0.000 1.133 79 F HN 0.549 nan 8.300 nan 0.000 0.495 80 T N 7.887 122.222 114.554 -0.367 0.000 2.906 80 T HA 0.233 4.583 4.350 -0.000 0.000 0.302 80 T C -1.268 173.229 174.700 -0.337 0.000 1.002 80 T CA -0.298 61.684 62.100 -0.197 0.000 0.988 80 T CB 0.305 69.139 68.868 -0.056 0.000 0.972 80 T HN 0.440 nan 8.240 nan 0.000 0.447 81 F N 4.330 124.130 119.950 -0.250 0.000 2.350 81 F HA 0.615 5.142 4.527 -0.000 0.000 0.365 81 F C 0.359 176.160 175.800 0.000 0.000 1.122 81 F CA -1.092 56.814 58.000 -0.157 0.000 1.139 81 F CB 0.438 39.428 39.000 -0.016 0.000 1.220 81 F HN 0.300 nan 8.300 nan 0.000 0.499 82 R N 4.388 124.634 120.500 -0.423 0.000 2.216 82 R HA 0.272 4.612 4.340 -0.000 0.000 0.332 82 R C -0.248 175.839 176.300 -0.355 0.000 1.056 82 R CA -0.195 55.734 56.100 -0.285 0.000 0.901 82 R CB 0.428 30.535 30.300 -0.322 0.000 1.039 82 R HN 0.676 nan 8.270 nan 0.000 0.456 83 S N 3.175 118.820 115.700 -0.092 0.000 2.593 83 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 83 S C 1.220 175.736 174.600 -0.139 0.000 1.334 83 S CA -0.167 58.021 58.200 -0.020 0.000 1.015 83 S CB 1.542 64.721 63.200 -0.036 0.000 0.912 83 S HN 0.692 nan 8.310 nan 0.000 0.541 84 A N 2.212 124.972 122.820 -0.100 0.000 2.015 84 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 84 A C 2.000 179.511 177.584 -0.123 0.000 1.163 84 A CA 1.367 53.317 52.037 -0.146 0.000 0.646 84 A CB -0.819 18.120 19.000 -0.103 0.000 0.806 84 A HN 0.998 nan 8.150 nan 0.000 0.448 85 K N 0.488 120.850 120.400 -0.063 0.000 2.211 85 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 85 K C 0.750 177.335 176.600 -0.025 0.000 1.047 85 K CA 1.545 57.822 56.287 -0.017 0.000 0.935 85 K CB -0.139 32.380 32.500 0.031 0.000 0.728 85 K HN 0.531 nan 8.250 nan 0.000 0.452 86 E N -0.029 120.121 120.200 -0.082 0.000 2.496 86 E HA 0.137 4.487 4.350 -0.000 0.000 0.202 86 E C 0.261 176.679 176.600 -0.304 0.000 1.021 86 E CA 0.167 56.528 56.400 -0.065 0.000 1.015 86 E CB 0.902 30.584 29.700 -0.030 0.000 1.102 86 E HN 0.558 nan 8.360 nan 0.000 0.452 87 G N 0.817 109.301 108.800 -0.528 0.000 2.195 87 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 87 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 87 G C 0.606 175.143 174.900 -0.605 0.000 0.990 87 G CA -0.328 44.155 45.100 -1.028 0.000 0.639 87 G HN 0.490 nan 8.290 nan 0.000 0.514 88 G N -0.695 107.852 108.800 -0.422 0.000 2.543 88 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 88 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 88 G C 0.677 175.363 174.900 -0.356 0.000 1.310 88 G CA 0.359 45.231 45.100 -0.381 0.000 1.025 88 G HN 0.060 nan 8.290 nan 0.000 0.502 89 E N -0.518 119.436 120.200 -0.410 0.000 2.318 89 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 89 E C 0.637 177.089 176.600 -0.247 0.000 0.998 89 E CA 0.764 56.935 56.400 -0.382 0.000 0.859 89 E CB 0.364 29.699 29.700 -0.608 0.000 0.812 89 E HN 0.525 nan 8.360 nan 0.000 0.492 90 Q N -0.696 118.985 119.800 -0.199 0.000 2.456 90 Q HA 0.344 4.684 4.340 -0.000 0.000 0.284 90 Q C -0.618 175.443 176.000 0.101 0.000 1.061 90 Q CA -0.496 55.292 55.803 -0.024 0.000 0.799 90 Q CB 2.307 31.107 28.738 0.103 0.000 1.445 90 Q HN -0.069 nan 8.270 nan 0.000 0.411 91 T N 0.362 114.983 114.554 0.111 0.000 2.824 91 T HA 0.818 5.168 4.350 -0.000 0.000 0.280 91 T C -0.522 174.249 174.700 0.119 0.000 0.995 91 T CA -0.485 61.677 62.100 0.103 0.000 1.009 91 T CB 0.379 69.266 68.868 0.033 0.000 0.955 91 T HN 0.560 nan 8.240 nan 0.000 0.452 92 I N 0.424 121.033 120.570 0.064 0.000 3.102 92 I HA 0.645 4.815 4.170 -0.000 0.000 0.310 92 I C 0.118 176.228 176.117 -0.012 0.000 1.246 92 I CA -1.352 59.952 61.300 0.007 0.000 0.979 92 I CB 1.958 39.871 38.000 -0.145 0.000 1.267 92 I HN 0.705 nan 8.210 nan 0.000 0.451 93 T N -1.042 113.529 114.554 0.028 0.000 2.860 93 T HA 0.164 4.514 4.350 -0.000 0.000 0.299 93 T C 0.946 175.659 174.700 0.021 0.000 1.045 93 T CA 0.131 62.245 62.100 0.024 0.000 1.071 93 T CB 1.048 69.943 68.868 0.045 0.000 0.985 93 T HN 0.729 nan 8.240 nan 0.000 0.537 94 T N 1.870 116.433 114.554 0.015 0.000 2.684 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 94 T C 2.272 177.038 174.700 0.110 0.000 1.036 94 T CA 1.676 63.806 62.100 0.049 0.000 1.148 94 T CB -0.324 68.564 68.868 0.032 0.000 0.863 94 T HN 0.729 nan 8.240 nan 0.000 0.436 95 Q N 0.963 120.807 119.800 0.072 0.000 2.030 95 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 95 Q C 2.098 178.162 176.000 0.108 0.000 0.986 95 Q CA 1.869 57.713 55.803 0.068 0.000 0.843 95 Q CB -1.207 27.554 28.738 0.039 0.000 0.904 95 Q HN 0.574 nan 8.270 nan 0.000 0.420 96 H N 0.163 119.225 119.070 -0.013 0.000 2.421 96 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 96 H C 1.829 177.131 175.328 -0.045 0.000 1.087 96 H CA 1.467 57.492 56.048 -0.037 0.000 1.330 96 H CB -0.491 29.238 29.762 -0.055 0.000 1.388 96 H HN 0.384 nan 8.280 nan 0.000 0.526 97 Y N 0.361 120.517 120.300 -0.241 0.000 2.181 97 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 97 Y C 2.223 178.029 175.900 -0.157 0.000 1.146 97 Y CA 1.555 59.461 58.100 -0.324 0.000 1.164 97 Y CB -0.420 37.884 38.460 -0.260 0.000 0.982 97 Y HN 0.184 nan 8.280 nan 0.000 0.515 98 L N -0.823 120.378 121.223 -0.037 0.000 2.027 98 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 98 L C 2.335 179.115 176.870 -0.151 0.000 1.074 98 L CA 1.865 56.627 54.840 -0.130 0.000 0.745 98 L CB -1.010 41.031 42.059 -0.031 0.000 0.898 98 L HN 0.221 nan 8.230 nan 0.000 0.433 99 T N 0.611 115.120 114.554 -0.076 0.000 2.684 99 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 99 T C 1.988 176.631 174.700 -0.095 0.000 1.036 99 T CA 1.298 63.366 62.100 -0.053 0.000 1.148 99 T CB -0.294 68.615 68.868 0.070 0.000 0.863 99 T HN 0.191 nan 8.240 nan 0.000 0.436 100 L N 1.056 122.191 121.223 -0.148 0.000 2.046 100 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 100 L C 2.685 179.442 176.870 -0.189 0.000 1.077 100 L CA 1.106 55.871 54.840 -0.124 0.000 0.747 100 L CB -0.714 41.300 42.059 -0.075 0.000 0.896 100 L HN 0.247 nan 8.230 nan 0.000 0.432 101 N N 0.398 118.961 118.700 -0.228 0.000 2.120 101 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 101 N C 2.024 177.379 175.510 -0.259 0.000 1.024 101 N CA 1.280 54.165 53.050 -0.274 0.000 0.852 101 N CB -0.110 38.203 38.487 -0.291 0.000 1.003 101 N HN 0.347 nan 8.380 nan 0.000 0.424 102 R N 0.794 121.170 120.500 -0.206 0.000 2.075 102 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 102 R C 2.310 178.527 176.300 -0.138 0.000 1.126 102 R CA 1.241 57.245 56.100 -0.160 0.000 0.963 102 R CB -0.260 29.878 30.300 -0.271 0.000 0.858 102 R HN 0.165 nan 8.270 nan 0.000 0.435 103 A N 1.147 123.871 122.820 -0.159 0.000 1.902 103 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 103 A C 2.350 179.811 177.584 -0.205 0.000 1.181 103 A CA 1.719 53.674 52.037 -0.136 0.000 0.623 103 A CB -0.690 18.256 19.000 -0.089 0.000 0.818 103 A HN 0.407 nan 8.150 nan 0.000 0.443 104 A N 0.041 122.625 122.820 -0.393 0.000 1.877 104 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 104 A C 2.109 179.510 177.584 -0.305 0.000 1.186 104 A CA 1.585 53.314 52.037 -0.512 0.000 0.620 104 A CB -0.671 17.611 19.000 -1.196 0.000 0.822 104 A HN 0.493 nan 8.150 nan 0.000 0.443 105 I N 0.099 120.516 120.570 -0.255 0.000 2.151 105 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 105 I C 1.888 177.885 176.117 -0.200 0.000 1.080 105 I CA 1.745 62.942 61.300 -0.172 0.000 1.339 105 I CB -0.449 37.493 38.000 -0.096 0.000 1.039 105 I HN 0.261 nan 8.210 nan 0.000 0.409 106 D N 0.266 120.553 120.400 -0.187 0.000 2.144 106 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 106 D C 2.398 178.633 176.300 -0.107 0.000 0.984 106 D CA 1.692 55.586 54.000 -0.177 0.000 0.834 106 D CB -0.296 40.443 40.800 -0.101 0.000 0.955 106 D HN 0.394 nan 8.370 nan 0.000 0.465 107 S N -0.146 115.496 115.700 -0.096 0.000 2.387 107 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 107 S C 2.012 176.586 174.600 -0.044 0.000 1.035 107 S CA 1.941 60.105 58.200 -0.060 0.000 1.014 107 S CB -0.600 62.564 63.200 -0.059 0.000 0.836 107 S HN 0.386 nan 8.310 nan 0.000 0.466 108 G N 0.755 109.527 108.800 -0.048 0.000 2.179 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 108 G C 0.582 175.477 174.900 -0.008 0.000 0.977 108 G CA 0.517 45.605 45.100 -0.020 0.000 0.641 108 G HN 0.596 nan 8.290 nan 0.000 0.533 109 L N 0.217 121.433 121.223 -0.012 0.000 2.509 109 L HA 0.344 4.684 4.340 -0.000 0.000 0.222 109 L C 1.403 178.297 176.870 0.039 0.000 1.123 109 L CA 0.785 55.631 54.840 0.010 0.000 0.856 109 L CB 0.153 42.218 42.059 0.009 0.000 0.985 109 L HN 0.427 nan 8.230 nan 0.000 0.456 110 V N -5.428 114.509 119.914 0.039 0.000 2.864 110 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 110 V C 0.079 176.225 176.094 0.088 0.000 1.073 110 V CA -0.761 61.594 62.300 0.091 0.000 0.956 110 V CB 2.134 34.023 31.823 0.111 0.000 1.023 110 V HN -0.053 nan 8.190 nan 0.000 0.435 111 D N 2.151 122.627 120.400 0.127 0.000 2.277 111 D HA 0.241 4.881 4.640 -0.000 0.000 0.209 111 D C 0.375 176.791 176.300 0.194 0.000 0.970 111 D CA 1.413 55.504 54.000 0.153 0.000 0.874 111 D CB 0.508 41.407 40.800 0.166 0.000 0.982 111 D HN 0.598 nan 8.370 nan 0.000 0.504 112 M N 0.324 120.041 119.600 0.194 0.000 2.520 112 M HA 0.427 4.907 4.480 -0.000 0.000 0.283 112 M C -0.976 175.451 176.300 0.211 0.000 1.237 112 M CA -0.802 54.628 55.300 0.217 0.000 0.885 112 M CB 3.542 36.281 32.600 0.232 0.000 1.727 112 M HN -0.214 nan 8.290 nan 0.000 0.468 113 I N -2.484 118.202 120.570 0.193 0.000 3.002 113 I HA 0.701 4.871 4.170 -0.000 0.000 0.310 113 I C -1.398 174.836 176.117 0.196 0.000 1.087 113 I CA -0.711 60.723 61.300 0.224 0.000 1.017 113 I CB 2.201 40.292 38.000 0.152 0.000 1.226 113 I HN 0.550 nan 8.210 nan 0.000 0.443 114 D N 3.378 123.901 120.400 0.205 0.000 2.217 114 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 114 D C -1.665 174.747 176.300 0.187 0.000 1.054 114 D CA -0.240 53.871 54.000 0.185 0.000 0.838 114 D CB 2.203 43.114 40.800 0.186 0.000 1.162 114 D HN 0.377 nan 8.370 nan 0.000 0.472 115 L N 2.892 124.222 121.223 0.178 0.000 2.346 115 L HA 0.362 4.702 4.340 -0.000 0.000 0.274 115 L C -0.134 176.883 176.870 0.245 0.000 1.007 115 L CA -0.602 54.372 54.840 0.224 0.000 0.818 115 L CB 1.808 43.950 42.059 0.138 0.000 1.284 115 L HN 0.379 nan 8.230 nan 0.000 0.424 116 E N 3.529 123.912 120.200 0.305 0.000 2.194 116 E HA 0.139 4.489 4.350 -0.000 0.000 0.284 116 E C 0.942 177.623 176.600 0.136 0.000 1.035 116 E CA -0.217 56.291 56.400 0.179 0.000 0.836 116 E CB 1.268 31.056 29.700 0.146 0.000 1.070 116 E HN 0.584 nan 8.360 nan 0.000 0.401 117 L N 3.981 125.236 121.223 0.052 0.000 2.021 117 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 117 L C 1.383 178.417 176.870 0.274 0.000 1.074 117 L CA 1.736 56.624 54.840 0.081 0.000 0.760 117 L CB -0.090 41.936 42.059 -0.056 0.000 0.889 117 L HN 0.763 nan 8.230 nan 0.000 0.433 118 F N -0.812 119.168 119.950 0.050 0.000 2.816 118 F HA -0.093 4.433 4.527 -0.000 0.000 0.302 118 F C 2.112 177.924 175.800 0.019 0.000 1.178 118 F CA -0.098 57.922 58.000 0.032 0.000 1.421 118 F CB -0.175 38.843 39.000 0.031 0.000 1.114 118 F HN 0.180 nan 8.300 nan 0.000 0.573 119 T N -0.338 114.335 114.554 0.198 0.000 2.867 119 T HA 0.073 4.423 4.350 -0.000 0.000 0.268 119 T C 0.956 175.717 174.700 0.102 0.000 1.057 119 T CA 1.183 63.348 62.100 0.108 0.000 1.136 119 T CB -0.160 68.797 68.868 0.148 0.000 0.874 119 T HN 0.463 nan 8.240 nan 0.000 0.466 120 G N 0.361 109.233 108.800 0.120 0.000 2.326 120 G HA2 0.148 4.108 3.960 -0.000 0.000 0.299 120 G HA3 0.148 4.108 3.960 -0.000 0.000 0.299 120 G C -0.459 174.491 174.900 0.083 0.000 1.643 120 G CA -0.547 44.600 45.100 0.079 0.000 0.916 120 G HN -0.045 nan 8.290 nan 0.000 0.700 121 D N 0.825 121.266 120.400 0.069 0.000 2.133 121 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 121 D C 2.691 179.023 176.300 0.055 0.000 0.997 121 D CA 2.501 56.541 54.000 0.066 0.000 0.840 121 D CB 0.060 40.890 40.800 0.051 0.000 0.947 121 D HN 0.755 nan 8.370 nan 0.000 0.452 122 A N 0.519 123.365 122.820 0.043 0.000 1.897 122 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 122 A C 1.814 179.421 177.584 0.038 0.000 1.181 122 A CA 1.470 53.528 52.037 0.035 0.000 0.620 122 A CB -0.311 18.704 19.000 0.026 0.000 0.821 122 A HN 0.062 nan 8.150 nan 0.000 0.443 123 D N -0.056 120.372 120.400 0.046 0.000 2.183 123 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 123 D C 2.246 178.579 176.300 0.056 0.000 0.969 123 D CA 1.781 55.809 54.000 0.047 0.000 0.842 123 D CB -0.240 40.599 40.800 0.066 0.000 0.957 123 D HN 0.431 nan 8.370 nan 0.000 0.484 124 V N -0.088 119.871 119.914 0.074 0.000 2.379 124 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 124 V C 2.379 178.502 176.094 0.048 0.000 1.044 124 V CA 1.271 63.617 62.300 0.077 0.000 1.036 124 V CB -0.583 31.301 31.823 0.103 0.000 0.664 124 V HN -0.116 nan 8.190 nan 0.000 0.453 125 K N 2.063 122.491 120.400 0.047 0.000 2.032 125 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 125 K C 2.138 178.758 176.600 0.032 0.000 1.048 125 K CA 2.275 58.585 56.287 0.039 0.000 0.927 125 K CB -1.194 31.332 32.500 0.043 0.000 0.712 125 K HN 0.556 nan 8.250 nan 0.000 0.441 126 A N -0.345 122.495 122.820 0.033 0.000 1.877 126 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 126 A C 2.276 179.885 177.584 0.042 0.000 1.186 126 A CA 2.404 54.462 52.037 0.034 0.000 0.620 126 A CB -1.214 17.795 19.000 0.016 0.000 0.822 126 A HN 0.492 nan 8.150 nan 0.000 0.443 127 T N -0.323 114.242 114.554 0.019 0.000 2.833 127 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 127 T C 1.847 176.554 174.700 0.012 0.000 1.054 127 T CA 1.372 63.484 62.100 0.019 0.000 1.135 127 T CB -0.413 68.446 68.868 -0.015 0.000 0.869 127 T HN 0.160 nan 8.240 nan 0.000 0.466 128 V N 2.282 122.167 119.914 -0.047 0.000 2.261 128 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 128 V C 2.391 178.328 176.094 -0.262 0.000 1.047 128 V CA 1.845 64.025 62.300 -0.201 0.000 1.015 128 V CB -0.588 31.141 31.823 -0.158 0.000 0.642 128 V HN 0.411 nan 8.190 nan 0.000 0.446 129 D N -1.201 119.168 120.400 -0.052 0.000 2.117 129 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 129 D C 1.940 178.283 176.300 0.070 0.000 0.987 129 D CA 1.490 55.510 54.000 0.032 0.000 0.829 129 D CB -0.328 40.519 40.800 0.079 0.000 0.961 129 D HN 0.565 nan 8.370 nan 0.000 0.460 130 Y N 1.481 121.775 120.300 -0.010 0.000 2.200 130 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 130 Y C 2.303 178.263 175.900 0.100 0.000 1.137 130 Y CA 1.498 59.635 58.100 0.061 0.000 1.163 130 Y CB -0.329 38.143 38.460 0.020 0.000 0.988 130 Y HN -0.050 nan 8.280 nan 0.000 0.518 131 A N -0.677 122.177 122.820 0.056 0.000 1.902 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 131 A C 1.907 179.477 177.584 -0.024 0.000 1.181 131 A CA 2.006 54.027 52.037 -0.027 0.000 0.623 131 A CB -1.228 17.717 19.000 -0.092 0.000 0.818 131 A HN 0.736 nan 8.150 nan 0.000 0.443 132 H N -1.031 117.997 119.070 -0.069 0.000 2.457 132 H HA 0.096 4.652 4.556 -0.000 0.000 0.294 132 H C 2.290 177.520 175.328 -0.162 0.000 1.064 132 H CA 0.401 56.371 56.048 -0.129 0.000 1.330 132 H CB 0.082 29.799 29.762 -0.077 0.000 1.395 132 H HN 0.572 nan 8.280 nan 0.000 0.541 133 A N 0.279 123.060 122.820 -0.064 0.000 2.119 133 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 133 A C 0.897 178.163 177.584 -0.530 0.000 1.153 133 A CA 1.100 52.974 52.037 -0.272 0.000 0.692 133 A CB -0.251 18.550 19.000 -0.331 0.000 0.799 133 A HN 0.447 nan 8.150 nan 0.000 0.458 134 H N -1.726 117.199 119.070 -0.241 0.000 2.486 134 H HA 0.211 4.767 4.556 -0.000 0.000 0.284 134 H C 0.386 175.619 175.328 -0.159 0.000 1.103 134 H CA 0.142 56.061 56.048 -0.215 0.000 1.089 134 H CB 0.025 29.617 29.762 -0.284 0.000 1.603 134 H HN 0.492 nan 8.280 nan 0.000 0.557 135 N N 0.416 119.056 118.700 -0.100 0.000 2.727 135 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 135 N C -1.396 173.971 175.510 -0.239 0.000 1.048 135 N CA 0.413 53.361 53.050 -0.170 0.000 0.714 135 N CB -1.159 37.260 38.487 -0.112 0.000 0.959 135 N HN 0.127 nan 8.380 nan 0.000 0.544 136 V N 1.945 121.749 119.914 -0.183 0.000 2.435 136 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 136 V C 0.221 176.195 176.094 -0.201 0.000 1.030 136 V CA -0.666 61.551 62.300 -0.139 0.000 0.881 136 V CB 0.857 32.657 31.823 -0.038 0.000 0.983 136 V HN 0.140 nan 8.190 nan 0.000 0.445 137 Y N 2.983 123.367 120.300 0.141 0.000 2.301 137 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 137 Y C 0.356 176.338 175.900 0.138 0.000 1.242 137 Y CA -0.310 57.891 58.100 0.168 0.000 1.323 137 Y CB 1.255 39.786 38.460 0.119 0.000 1.266 137 Y HN 0.324 nan 8.280 nan 0.000 0.527 138 V N 3.528 123.627 119.914 0.308 0.000 2.409 138 V HA 0.261 4.380 4.120 -0.000 0.000 0.291 138 V C -0.649 175.558 176.094 0.188 0.000 1.020 138 V CA -1.010 61.400 62.300 0.182 0.000 0.848 138 V CB 1.531 33.396 31.823 0.070 0.000 0.990 138 V HN 0.478 nan 8.190 nan 0.000 0.430 139 V N 6.438 126.453 119.914 0.168 0.000 2.368 139 V HA 0.339 4.459 4.120 -0.000 0.000 0.266 139 V C 0.185 176.354 176.094 0.125 0.000 1.045 139 V CA -0.027 62.362 62.300 0.148 0.000 0.899 139 V CB 1.151 33.071 31.823 0.163 0.000 1.006 139 V HN 0.887 nan 8.190 nan 0.000 0.470 140 M N 5.750 125.409 119.600 0.097 0.000 2.209 140 M HA 0.558 5.038 4.480 -0.000 0.000 0.355 140 M C 0.053 176.374 176.300 0.035 0.000 1.171 140 M CA 0.025 55.371 55.300 0.076 0.000 1.069 140 M CB 1.367 34.005 32.600 0.064 0.000 1.622 140 M HN 0.760 nan 8.290 nan 0.000 0.459 141 S N 4.404 120.121 115.700 0.028 0.000 2.599 141 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 141 S C -1.273 173.225 174.600 -0.169 0.000 1.105 141 S CA -0.906 57.255 58.200 -0.065 0.000 0.899 141 S CB 1.981 65.212 63.200 0.051 0.000 1.100 141 S HN 0.890 nan 8.310 nan 0.000 0.482 142 N N 0.791 119.227 118.700 -0.440 0.000 2.369 142 N HA 0.370 5.110 4.740 -0.000 0.000 0.287 142 N C -2.112 172.990 175.510 -0.679 0.000 1.067 142 N CA -0.298 52.468 53.050 -0.473 0.000 0.888 142 N CB 1.624 39.812 38.487 -0.498 0.000 1.616 142 N HN 0.838 nan 8.380 nan 0.000 0.482 143 H N 0.335 119.313 119.070 -0.154 0.000 2.690 143 H HA 0.403 4.959 4.556 -0.000 0.000 0.368 143 H C -1.226 174.057 175.328 -0.075 0.000 1.150 143 H CA -0.598 55.388 56.048 -0.103 0.000 1.174 143 H CB 1.971 31.761 29.762 0.046 0.000 1.684 143 H HN 0.347 nan 8.280 nan 0.000 0.538 144 D N 1.984 122.357 120.400 -0.046 0.000 2.473 144 D HA 0.123 4.763 4.640 -0.000 0.000 0.253 144 D C -0.521 175.660 176.300 -0.199 0.000 1.233 144 D CA -0.403 53.576 54.000 -0.035 0.000 0.908 144 D CB 0.586 41.370 40.800 -0.027 0.000 1.170 144 D HN 0.406 nan 8.370 nan 0.000 0.558 145 F N 1.537 121.321 119.950 -0.276 0.000 2.797 145 F HA 0.153 4.680 4.527 0.000 0.000 0.302 145 F C 1.438 176.963 175.800 -0.458 0.000 1.130 145 F CA 0.454 58.236 58.000 -0.363 0.000 1.387 145 F CB 0.354 39.110 39.000 -0.407 0.000 1.107 145 F HN 0.518 nan 8.300 nan 0.000 0.577 146 H N -1.982 117.154 119.070 0.110 0.000 3.017 146 H HA 0.241 4.797 4.556 -0.000 0.000 0.255 146 H C 0.270 175.615 175.328 0.029 0.000 0.990 146 H CA 0.056 56.148 56.048 0.072 0.000 1.205 146 H CB 0.588 30.392 29.762 0.070 0.000 1.460 146 H HN 0.192 nan 8.280 nan 0.000 0.478 147 Q N -0.849 119.001 119.800 0.083 0.000 2.804 147 Q HA 0.409 4.749 4.340 -0.000 0.000 0.302 147 Q C -1.577 174.424 176.000 0.001 0.000 0.885 147 Q CA -1.064 54.767 55.803 0.048 0.000 0.759 147 Q CB 1.512 30.297 28.738 0.079 0.000 1.465 147 Q HN -0.107 nan 8.270 nan 0.000 0.432 148 T N 2.708 117.262 114.554 -0.001 0.000 2.772 148 T HA 0.520 4.870 4.350 -0.000 0.000 0.288 148 T C -2.431 172.269 174.700 -0.000 0.000 0.994 148 T CA -1.142 60.946 62.100 -0.020 0.000 0.951 148 T CB 1.057 69.907 68.868 -0.030 0.000 0.933 148 T HN 0.415 nan 8.240 nan 0.000 0.447 149 P HA 0.148 nan 4.420 nan 0.000 0.274 149 P C 0.160 177.466 177.300 0.009 0.000 1.264 149 P CA -0.537 62.571 63.100 0.013 0.000 0.795 149 P CB 0.279 31.988 31.700 0.014 0.000 1.064 150 S N -0.907 114.802 115.700 0.016 0.000 2.589 150 S HA 0.294 4.764 4.470 -0.000 0.000 0.265 150 S C 1.428 176.030 174.600 0.004 0.000 1.342 150 S CA 0.034 58.243 58.200 0.016 0.000 1.005 150 S CB 0.257 63.470 63.200 0.021 0.000 0.909 150 S HN 0.508 nan 8.310 nan 0.000 0.555 151 A N 1.286 124.108 122.820 0.002 0.000 1.917 151 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 151 A C 2.202 179.784 177.584 -0.004 0.000 1.182 151 A CA 1.830 53.861 52.037 -0.009 0.000 0.633 151 A CB -1.217 17.778 19.000 -0.009 0.000 0.819 151 A HN 0.976 nan 8.150 nan 0.000 0.448 152 E N -0.956 119.249 120.200 0.008 0.000 2.058 152 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 152 E C 2.120 178.716 176.600 -0.006 0.000 0.997 152 E CA 1.639 58.044 56.400 0.008 0.000 0.801 152 E CB -0.101 29.608 29.700 0.016 0.000 0.746 152 E HN 0.704 nan 8.360 nan 0.000 0.450 153 E N 0.566 120.767 120.200 0.002 0.000 2.051 153 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 153 E C 2.041 178.637 176.600 -0.008 0.000 0.991 153 E CA 1.381 57.785 56.400 0.007 0.000 0.799 153 E CB -0.137 29.577 29.700 0.023 0.000 0.748 153 E HN 0.200 nan 8.360 nan 0.000 0.449 154 M N -0.511 119.077 119.600 -0.020 0.000 2.117 154 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 154 M C 2.195 178.467 176.300 -0.047 0.000 1.065 154 M CA 1.239 56.515 55.300 -0.040 0.000 1.114 154 M CB -0.202 32.369 32.600 -0.049 0.000 1.361 154 M HN 0.067 nan 8.290 nan 0.000 0.408 155 V N -0.572 119.316 119.914 -0.044 0.000 2.343 155 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 155 V C 2.489 178.514 176.094 -0.115 0.000 1.051 155 V CA 2.135 64.394 62.300 -0.069 0.000 1.036 155 V CB -0.717 31.076 31.823 -0.050 0.000 0.654 155 V HN 0.520 nan 8.190 nan 0.000 0.451 156 S N -0.446 115.199 115.700 -0.092 0.000 2.359 156 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 156 S C 2.194 176.763 174.600 -0.052 0.000 1.035 156 S CA 1.682 59.830 58.200 -0.087 0.000 1.018 156 S CB -0.244 62.932 63.200 -0.039 0.000 0.876 156 S HN 0.539 nan 8.310 nan 0.000 0.448 157 R N 0.312 120.796 120.500 -0.027 0.000 2.080 157 R HA -0.061 4.279 4.340 -0.000 0.000 0.236 157 R C 2.448 178.724 176.300 -0.040 0.000 1.137 157 R CA 1.800 57.888 56.100 -0.019 0.000 0.943 157 R CB -0.827 29.447 30.300 -0.043 0.000 0.846 157 R HN 0.431 nan 8.270 nan 0.000 0.431 158 L N 0.271 121.462 121.223 -0.054 0.000 2.012 158 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 158 L C 2.658 179.511 176.870 -0.030 0.000 1.073 158 L CA 1.558 56.373 54.840 -0.041 0.000 0.748 158 L CB -0.425 41.613 42.059 -0.034 0.000 0.891 158 L HN 0.202 nan 8.230 nan 0.000 0.431 159 R N 0.096 120.557 120.500 -0.065 0.000 2.096 159 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 159 R C 2.293 178.578 176.300 -0.026 0.000 1.127 159 R CA 1.539 57.597 56.100 -0.070 0.000 0.968 159 R CB -0.294 29.896 30.300 -0.183 0.000 0.861 159 R HN 0.283 nan 8.270 nan 0.000 0.440 160 K N 0.877 121.265 120.400 -0.019 0.000 2.097 160 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 160 K C 1.998 178.616 176.600 0.029 0.000 1.049 160 K CA 1.361 57.656 56.287 0.014 0.000 0.933 160 K CB 0.035 32.553 32.500 0.032 0.000 0.717 160 K HN 0.074 nan 8.250 nan 0.000 0.442 161 M N 0.511 120.123 119.600 0.021 0.000 2.132 161 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 161 M C 2.538 178.869 176.300 0.050 0.000 1.065 161 M CA 1.745 57.065 55.300 0.033 0.000 1.122 161 M CB -0.265 32.346 32.600 0.018 0.000 1.365 161 M HN 0.307 nan 8.290 nan 0.000 0.411 162 Q N 0.452 120.279 119.800 0.045 0.000 2.061 162 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 162 Q C 2.016 178.054 176.000 0.064 0.000 0.984 162 Q CA 2.030 57.869 55.803 0.060 0.000 0.846 162 Q CB -0.122 28.649 28.738 0.054 0.000 0.902 162 Q HN 0.546 nan 8.270 nan 0.000 0.421 163 A N 0.304 123.154 122.820 0.050 0.000 2.015 163 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 163 A C 1.858 179.478 177.584 0.060 0.000 1.163 163 A CA 0.889 52.957 52.037 0.052 0.000 0.646 163 A CB -0.460 18.564 19.000 0.040 0.000 0.806 163 A HN 0.456 nan 8.150 nan 0.000 0.448 164 L N -1.341 119.920 121.223 0.063 0.000 2.610 164 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 164 L C 1.680 178.600 176.870 0.082 0.000 1.149 164 L CA 0.621 55.501 54.840 0.066 0.000 0.872 164 L CB -0.179 41.918 42.059 0.063 0.000 0.992 164 L HN 0.584 nan 8.230 nan 0.000 0.447 165 G N -0.617 108.246 108.800 0.105 0.000 2.163 165 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.213 165 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.213 165 G C 0.431 175.451 174.900 0.200 0.000 0.991 165 G CA -0.177 45.023 45.100 0.166 0.000 0.653 165 G HN 0.472 nan 8.290 nan 0.000 0.518 166 A N 0.255 123.156 122.820 0.135 0.000 2.520 166 A HA 0.457 4.777 4.320 -0.000 0.000 0.235 166 A C 1.270 178.965 177.584 0.186 0.000 1.065 166 A CA 1.113 53.235 52.037 0.143 0.000 0.764 166 A CB 0.256 19.316 19.000 0.100 0.000 1.002 166 A HN 0.290 nan 8.150 nan 0.000 0.502 167 D N 0.606 121.146 120.400 0.235 0.000 2.183 167 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 167 D C 0.051 176.433 176.300 0.136 0.000 0.962 167 D CA 1.451 55.587 54.000 0.228 0.000 0.849 167 D CB 0.174 41.188 40.800 0.357 0.000 0.978 167 D HN 0.535 nan 8.370 nan 0.000 0.488 168 I N 1.861 122.506 120.570 0.125 0.000 2.542 168 I HA 0.202 4.372 4.170 -0.000 0.000 0.278 168 I C -2.676 173.488 176.117 0.078 0.000 1.069 168 I CA -1.998 59.355 61.300 0.088 0.000 1.100 168 I CB 2.553 40.601 38.000 0.081 0.000 1.204 168 I HN -0.361 nan 8.210 nan 0.000 0.470 169 P HA 0.139 nan 4.420 nan 0.000 0.268 169 P C -0.902 176.407 177.300 0.014 0.000 1.205 169 P CA -0.290 62.829 63.100 0.031 0.000 0.771 169 P CB 0.634 32.347 31.700 0.022 0.000 0.858 170 K N 3.099 123.486 120.400 -0.022 0.000 2.535 170 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 170 K C -1.868 174.638 176.600 -0.156 0.000 0.942 170 K CA -0.702 55.555 56.287 -0.049 0.000 0.798 170 K CB 1.529 34.028 32.500 -0.003 0.000 1.267 170 K HN 0.407 nan 8.250 nan 0.000 0.434 171 I N 2.597 123.066 120.570 -0.170 0.000 2.647 171 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 171 I C -1.625 174.342 176.117 -0.250 0.000 1.078 171 I CA -0.562 60.586 61.300 -0.253 0.000 1.048 171 I CB 2.071 39.956 38.000 -0.192 0.000 1.239 171 I HN 0.809 nan 8.210 nan 0.000 0.421 172 A N 7.452 130.066 122.820 -0.343 0.000 2.353 172 A HA 0.745 5.065 4.320 -0.000 0.000 0.299 172 A C -1.297 176.116 177.584 -0.286 0.000 1.089 172 A CA -0.463 51.410 52.037 -0.274 0.000 0.736 172 A CB 1.342 20.204 19.000 -0.230 0.000 1.195 172 A HN 0.748 nan 8.150 nan 0.000 0.447 173 V N 0.062 119.828 119.914 -0.247 0.000 3.040 173 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 173 V C -0.479 175.473 176.094 -0.236 0.000 1.115 173 V CA -1.022 61.139 62.300 -0.232 0.000 0.998 173 V CB 1.844 33.577 31.823 -0.150 0.000 1.042 173 V HN 1.017 nan 8.190 nan 0.000 0.433 174 M N 5.561 125.030 119.600 -0.218 0.000 2.113 174 M HA 0.656 5.136 4.480 -0.000 0.000 0.352 174 M C -2.711 173.539 176.300 -0.083 0.000 1.170 174 M CA -2.187 53.011 55.300 -0.169 0.000 1.053 174 M CB 1.524 34.024 32.600 -0.167 0.000 1.601 174 M HN 0.621 nan 8.290 nan 0.000 0.459 175 P HA 0.196 nan 4.420 nan 0.000 0.278 175 P C -1.099 176.196 177.300 -0.010 0.000 1.238 175 P CA 0.005 63.083 63.100 -0.036 0.000 0.794 175 P CB 1.008 32.683 31.700 -0.041 0.000 0.955 176 Q N 0.270 120.074 119.800 0.006 0.000 2.280 176 Q HA 0.140 4.479 4.340 -0.000 0.000 0.244 176 Q C 0.414 176.427 176.000 0.022 0.000 0.847 176 Q CA 0.249 56.063 55.803 0.019 0.000 0.945 176 Q CB 0.585 29.339 28.738 0.027 0.000 1.115 176 Q HN 0.612 nan 8.270 nan 0.000 0.513 177 S N -1.653 114.061 115.700 0.024 0.000 2.720 177 S HA 0.404 4.874 4.470 -0.000 0.000 0.287 177 S C 0.154 174.770 174.600 0.027 0.000 1.168 177 S CA -0.942 57.279 58.200 0.035 0.000 0.832 177 S CB 1.351 64.588 63.200 0.062 0.000 1.166 177 S HN -0.057 nan 8.310 nan 0.000 0.493 178 K N -0.082 120.338 120.400 0.034 0.000 2.103 178 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 178 K C 1.831 178.427 176.600 -0.007 0.000 1.052 178 K CA 1.036 57.330 56.287 0.012 0.000 0.945 178 K CB -0.429 32.085 32.500 0.023 0.000 0.722 178 K HN 0.628 nan 8.250 nan 0.000 0.443 179 H N 1.491 120.547 119.070 -0.022 0.000 2.422 179 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 179 H C 1.088 176.395 175.328 -0.036 0.000 1.098 179 H CA 1.461 57.493 56.048 -0.028 0.000 1.315 179 H CB 0.349 30.098 29.762 -0.021 0.000 1.382 179 H HN 0.182 nan 8.280 nan 0.000 0.523 180 D N -0.167 120.236 120.400 0.006 0.000 2.144 180 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 180 D C 2.452 178.687 176.300 -0.108 0.000 0.984 180 D CA 0.682 54.660 54.000 -0.036 0.000 0.834 180 D CB -0.147 40.648 40.800 -0.007 0.000 0.955 180 D HN 0.207 nan 8.370 nan 0.000 0.465 181 V N 1.064 120.912 119.914 -0.109 0.000 2.343 181 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 181 V C 2.646 178.629 176.094 -0.185 0.000 1.051 181 V CA 0.985 63.214 62.300 -0.120 0.000 1.036 181 V CB -0.420 31.353 31.823 -0.084 0.000 0.654 181 V HN 0.233 nan 8.190 nan 0.000 0.451 182 L N -0.217 120.850 121.223 -0.260 0.000 2.042 182 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 182 L C 2.625 179.301 176.870 -0.323 0.000 1.076 182 L CA 2.176 56.813 54.840 -0.337 0.000 0.749 182 L CB -0.542 41.232 42.059 -0.476 0.000 0.893 182 L HN 0.407 nan 8.230 nan 0.000 0.432 183 T N 0.062 114.431 114.554 -0.309 0.000 2.746 183 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 183 T C 1.824 176.436 174.700 -0.147 0.000 1.039 183 T CA 1.181 63.168 62.100 -0.189 0.000 1.142 183 T CB -0.204 68.597 68.868 -0.111 0.000 0.866 183 T HN 0.206 nan 8.240 nan 0.000 0.444 184 L N 1.118 122.253 121.223 -0.145 0.000 2.017 184 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 184 L C 2.211 178.993 176.870 -0.146 0.000 1.073 184 L CA 1.754 56.520 54.840 -0.123 0.000 0.745 184 L CB -1.089 40.903 42.059 -0.110 0.000 0.894 184 L HN 0.337 nan 8.230 nan 0.000 0.432 185 L N -0.485 120.605 121.223 -0.221 0.000 2.042 185 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 185 L C 2.471 179.146 176.870 -0.325 0.000 1.076 185 L CA 1.792 56.427 54.840 -0.342 0.000 0.749 185 L CB -1.129 40.515 42.059 -0.692 0.000 0.893 185 L HN 0.262 nan 8.230 nan 0.000 0.432 186 T N -0.014 114.376 114.554 -0.274 0.000 2.708 186 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 186 T C 2.068 176.702 174.700 -0.111 0.000 1.037 186 T CA 1.330 63.318 62.100 -0.186 0.000 1.146 186 T CB -0.284 68.497 68.868 -0.145 0.000 0.865 186 T HN 0.444 nan 8.240 nan 0.000 0.435 187 A N 1.485 124.251 122.820 -0.090 0.000 1.908 187 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 187 A C 2.560 180.120 177.584 -0.041 0.000 1.181 187 A CA 2.166 54.172 52.037 -0.052 0.000 0.627 187 A CB -1.374 17.596 19.000 -0.052 0.000 0.818 187 A HN 0.483 nan 8.150 nan 0.000 0.445 188 T N 0.054 114.579 114.554 -0.049 0.000 2.652 188 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 188 T C 1.835 176.541 174.700 0.009 0.000 1.039 188 T CA 1.702 63.796 62.100 -0.010 0.000 1.153 188 T CB -0.398 68.475 68.868 0.009 0.000 0.863 188 T HN 0.302 nan 8.240 nan 0.000 0.428 189 L N 1.033 122.256 121.223 0.001 0.000 2.093 189 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 189 L C 2.448 179.271 176.870 -0.079 0.000 1.085 189 L CA 1.750 56.600 54.840 0.018 0.000 0.755 189 L CB -0.630 41.467 42.059 0.063 0.000 0.904 189 L HN 0.253 nan 8.230 nan 0.000 0.435 190 E N -1.040 119.085 120.200 -0.124 0.000 2.085 190 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 190 E C 2.154 178.666 176.600 -0.146 0.000 0.994 190 E CA 1.774 58.020 56.400 -0.257 0.000 0.801 190 E CB -0.125 29.512 29.700 -0.105 0.000 0.743 190 E HN 0.458 nan 8.360 nan 0.000 0.453 191 M N 1.044 120.661 119.600 0.028 0.000 2.067 191 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 191 M C 2.221 178.577 176.300 0.094 0.000 1.069 191 M CA 2.248 57.634 55.300 0.143 0.000 1.117 191 M CB -0.398 32.250 32.600 0.080 0.000 1.334 191 M HN 0.058 nan 8.290 nan 0.000 0.407 192 Q N -0.348 119.473 119.800 0.035 0.000 2.084 192 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 192 Q C 1.853 177.866 176.000 0.021 0.000 0.978 192 Q CA 2.247 58.071 55.803 0.035 0.000 0.844 192 Q CB -0.554 28.206 28.738 0.037 0.000 0.898 192 Q HN 0.748 nan 8.270 nan 0.000 0.426 193 Q N -1.267 118.518 119.800 -0.025 0.000 2.123 193 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 193 Q C 1.783 177.848 176.000 0.108 0.000 0.958 193 Q CA 1.256 57.072 55.803 0.021 0.000 0.841 193 Q CB 0.133 28.874 28.738 0.005 0.000 0.915 193 Q HN 0.638 nan 8.270 nan 0.000 0.455 194 H N -1.777 117.202 119.070 -0.151 0.000 2.516 194 H HA 0.075 4.631 4.556 -0.000 0.000 0.284 194 H C 0.750 175.785 175.328 -0.489 0.000 0.999 194 H CA 0.705 56.517 56.048 -0.394 0.000 1.303 194 H CB 0.111 29.468 29.762 -0.675 0.000 1.452 194 H HN 0.274 nan 8.280 nan 0.000 0.530 195 Y N -0.081 120.290 120.300 0.118 0.000 2.526 195 Y HA 0.515 5.065 4.550 0.000 0.000 0.265 195 Y C 1.308 177.240 175.900 0.054 0.000 1.092 195 Y CA -0.021 58.127 58.100 0.079 0.000 1.277 195 Y CB 0.565 39.062 38.460 0.062 0.000 1.228 195 Y HN 0.009 nan 8.280 nan 0.000 0.507 196 A N 1.488 124.415 122.820 0.180 0.000 2.520 196 A HA 0.130 4.450 4.320 -0.000 0.000 0.245 196 A C 0.042 177.679 177.584 0.089 0.000 1.072 196 A CA 0.479 52.589 52.037 0.121 0.000 0.761 196 A CB -0.231 18.820 19.000 0.085 0.000 1.004 196 A HN 0.475 nan 8.150 nan 0.000 0.499 197 D N 0.682 121.130 120.400 0.080 0.000 2.501 197 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 197 D C 0.372 176.702 176.300 0.049 0.000 1.202 197 D CA -0.209 53.827 54.000 0.060 0.000 0.829 197 D CB 0.002 40.836 40.800 0.056 0.000 1.023 197 D HN 0.696 nan 8.370 nan 0.000 0.499 198 R N -1.815 118.715 120.500 0.051 0.000 2.781 198 R HA 0.627 4.967 4.340 -0.000 0.000 0.268 198 R C -3.317 173.006 176.300 0.038 0.000 1.047 198 R CA -1.784 54.341 56.100 0.041 0.000 0.925 198 R CB -0.167 30.165 30.300 0.052 0.000 1.246 198 R HN -0.281 nan 8.270 nan 0.000 0.456 199 P HA 0.225 nan 4.420 nan 0.000 0.275 199 P C -0.797 176.525 177.300 0.037 0.000 1.228 199 P CA -0.488 62.628 63.100 0.026 0.000 0.786 199 P CB 1.016 32.722 31.700 0.010 0.000 0.927 200 V N 4.068 124.004 119.914 0.037 0.000 2.769 200 V HA 0.451 4.571 4.120 -0.000 0.000 0.312 200 V C 0.109 176.227 176.094 0.040 0.000 1.061 200 V CA -0.673 61.649 62.300 0.037 0.000 0.931 200 V CB 1.955 33.799 31.823 0.036 0.000 1.010 200 V HN 0.368 nan 8.190 nan 0.000 0.433 201 I N 3.786 124.382 120.570 0.043 0.000 2.389 201 I HA 0.583 4.753 4.170 -0.000 0.000 0.288 201 I C -0.158 175.977 176.117 0.031 0.000 0.999 201 I CA -0.196 61.141 61.300 0.061 0.000 1.129 201 I CB 2.143 40.209 38.000 0.110 0.000 1.288 201 I HN 0.772 nan 8.210 nan 0.000 0.444 202 T N 5.007 119.578 114.554 0.028 0.000 2.909 202 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 202 T C -0.661 174.035 174.700 -0.008 0.000 1.073 202 T CA -0.831 61.262 62.100 -0.012 0.000 0.999 202 T CB 2.266 71.122 68.868 -0.020 0.000 1.098 202 T HN 0.553 nan 8.240 nan 0.000 0.477 203 M N 0.306 119.876 119.600 -0.050 0.000 2.471 203 M HA 0.590 5.070 4.480 -0.000 0.000 0.284 203 M C -1.462 174.784 176.300 -0.090 0.000 1.203 203 M CA -0.750 54.522 55.300 -0.047 0.000 0.915 203 M CB 1.579 34.157 32.600 -0.037 0.000 1.734 203 M HN 0.638 nan 8.290 nan 0.000 0.485 204 S N 2.586 118.241 115.700 -0.076 0.000 2.442 204 S HA 0.744 5.213 4.470 -0.000 0.000 0.297 204 S C -0.232 174.310 174.600 -0.097 0.000 1.131 204 S CA -0.641 57.501 58.200 -0.096 0.000 1.092 204 S CB 0.661 63.815 63.200 -0.077 0.000 0.998 204 S HN 0.738 nan 8.310 nan 0.000 0.478 205 M N 3.599 123.116 119.600 -0.137 0.000 2.114 205 M HA 0.609 5.089 4.480 -0.000 0.000 0.280 205 M C 0.665 176.920 176.300 -0.074 0.000 1.209 205 M CA -0.003 55.220 55.300 -0.128 0.000 1.044 205 M CB 0.554 33.015 32.600 -0.230 0.000 1.404 205 M HN 0.960 nan 8.290 nan 0.000 0.499 206 A N 0.236 123.030 122.820 -0.043 0.000 6.325 206 A HA -0.201 4.119 4.320 -0.000 0.000 0.352 206 A C 0.850 178.429 177.584 -0.008 0.000 1.933 206 A CA 0.836 52.864 52.037 -0.015 0.000 0.613 206 A CB -1.029 17.962 19.000 -0.014 0.000 1.856 206 A HN 1.016 nan 8.150 nan 0.000 0.410 207 K N 0.339 120.740 120.400 0.002 0.000 2.044 207 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 207 K C 1.725 178.326 176.600 0.001 0.000 1.049 207 K CA 2.318 58.608 56.287 0.005 0.000 0.927 207 K CB -0.336 32.169 32.500 0.009 0.000 0.713 207 K HN 0.732 nan 8.250 nan 0.000 0.443 208 E N -0.884 119.314 120.200 -0.003 0.000 2.265 208 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 208 E C 1.719 178.311 176.600 -0.014 0.000 0.996 208 E CA 0.998 57.394 56.400 -0.006 0.000 0.832 208 E CB -0.105 29.590 29.700 -0.008 0.000 0.756 208 E HN 0.524 nan 8.360 nan 0.000 0.491 209 G N 0.842 109.631 108.800 -0.020 0.000 3.088 209 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 209 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 209 G C 1.526 176.421 174.900 -0.010 0.000 1.159 209 G CA -0.234 44.850 45.100 -0.026 0.000 0.760 209 G HN 0.075 nan 8.290 nan 0.000 0.550 210 V N 1.134 121.048 119.914 0.000 0.000 2.370 210 V HA -0.261 3.858 4.120 -0.000 0.000 0.252 210 V C 2.621 178.728 176.094 0.023 0.000 1.068 210 V CA 1.659 63.967 62.300 0.013 0.000 1.061 210 V CB -0.431 31.401 31.823 0.015 0.000 0.656 210 V HN 0.415 nan 8.190 nan 0.000 0.455 211 I N 1.417 122.002 120.570 0.024 0.000 2.248 211 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 211 I C 2.681 178.834 176.117 0.060 0.000 1.107 211 I CA 2.112 63.437 61.300 0.042 0.000 1.373 211 I CB -0.503 37.523 38.000 0.043 0.000 1.055 211 I HN 0.513 nan 8.210 nan 0.000 0.418 212 S N 0.164 115.888 115.700 0.040 0.000 2.442 212 S HA -0.162 4.307 4.470 -0.000 0.000 0.236 212 S C 2.069 176.703 174.600 0.058 0.000 1.007 212 S CA 0.740 58.970 58.200 0.049 0.000 0.965 212 S CB -0.665 62.538 63.200 0.005 0.000 0.773 212 S HN 0.539 nan 8.310 nan 0.000 0.504 213 R N 0.413 120.942 120.500 0.049 0.000 2.276 213 R HA 0.291 4.631 4.340 -0.000 0.000 0.203 213 R C 1.455 177.789 176.300 0.056 0.000 1.017 213 R CA 0.718 56.853 56.100 0.059 0.000 1.010 213 R CB -0.273 30.061 30.300 0.057 0.000 0.900 213 R HN 0.467 nan 8.270 nan 0.000 0.469 214 L N -1.331 119.924 121.223 0.053 0.000 2.575 214 L HA 0.295 4.635 4.340 -0.000 0.000 0.228 214 L C 1.561 178.456 176.870 0.042 0.000 1.075 214 L CA 0.034 54.899 54.840 0.042 0.000 0.867 214 L CB 0.377 42.458 42.059 0.037 0.000 1.097 214 L HN -0.025 nan 8.230 nan 0.000 0.485 215 A N 0.153 123.014 122.820 0.069 0.000 2.507 215 A HA 0.389 4.709 4.320 -0.000 0.000 0.270 215 A C 1.919 179.531 177.584 0.047 0.000 1.318 215 A CA 0.444 52.514 52.037 0.056 0.000 0.924 215 A CB -0.511 18.607 19.000 0.197 0.000 1.061 215 A HN 0.297 nan 8.150 nan 0.000 0.516 216 G N 0.131 108.964 108.800 0.054 0.000 2.450 216 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 216 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 216 G C 1.249 176.157 174.900 0.014 0.000 1.130 216 G CA 1.133 46.266 45.100 0.054 0.000 0.760 216 G HN 0.650 nan 8.290 nan 0.000 0.557 217 E N -0.360 119.831 120.200 -0.016 0.000 2.204 217 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 217 E C 2.447 178.991 176.600 -0.093 0.000 0.989 217 E CA 0.752 57.135 56.400 -0.028 0.000 0.824 217 E CB 0.095 29.797 29.700 0.004 0.000 0.756 217 E HN 0.342 nan 8.360 nan 0.000 0.477 218 V N -0.438 119.350 119.914 -0.210 0.000 2.374 218 V HA -0.079 4.041 4.120 -0.000 0.000 0.241 218 V C 1.543 177.391 176.094 -0.410 0.000 1.034 218 V CA 1.245 63.282 62.300 -0.439 0.000 1.037 218 V CB -0.369 30.942 31.823 -0.852 0.000 0.682 218 V HN 0.258 nan 8.190 nan 0.000 0.463 219 F N 0.649 120.598 119.950 -0.003 0.000 2.765 219 F HA 0.493 5.020 4.527 -0.000 0.000 0.302 219 F C 1.699 177.492 175.800 -0.011 0.000 1.111 219 F CA 0.718 58.711 58.000 -0.011 0.000 1.359 219 F CB 0.521 39.511 39.000 -0.018 0.000 1.097 219 F HN 0.318 nan 8.300 nan 0.000 0.577 220 G N 0.366 109.235 108.800 0.115 0.000 2.148 220 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.157 220 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.157 220 G C -0.097 174.840 174.900 0.062 0.000 1.012 220 G CA -0.087 45.057 45.100 0.073 0.000 0.677 220 G HN 0.245 nan 8.290 nan 0.000 0.506 221 S N 0.122 115.862 115.700 0.066 0.000 2.438 221 S HA 0.695 5.165 4.470 -0.000 0.000 0.293 221 S C 1.436 176.059 174.600 0.039 0.000 1.141 221 S CA 0.771 59.004 58.200 0.055 0.000 1.080 221 S CB 1.202 64.441 63.200 0.065 0.000 0.978 221 S HN 1.478 nan 8.310 nan 0.000 0.479 222 A N 3.991 126.830 122.820 0.032 0.000 2.167 222 A HA 0.629 4.949 4.320 -0.000 0.000 0.214 222 A C 0.913 178.501 177.584 0.008 0.000 1.151 222 A CA 0.705 52.751 52.037 0.015 0.000 0.735 222 A CB -0.293 18.713 19.000 0.011 0.000 0.802 222 A HN 1.237 nan 8.150 nan 0.000 0.467 223 A N -2.333 120.502 122.820 0.024 0.000 2.609 223 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 223 A C -0.463 177.148 177.584 0.044 0.000 1.096 223 A CA 0.171 52.212 52.037 0.006 0.000 0.684 223 A CB 0.884 19.876 19.000 -0.014 0.000 1.282 223 A HN 0.479 nan 8.150 nan 0.000 0.412 224 T N -0.357 114.201 114.554 0.007 0.000 2.894 224 T HA 0.660 5.010 4.350 -0.000 0.000 0.309 224 T C -1.815 172.909 174.700 0.040 0.000 1.208 224 T CA -0.288 61.871 62.100 0.099 0.000 1.016 224 T CB 0.509 69.419 68.868 0.070 0.000 1.192 224 T HN 0.501 nan 8.240 nan 0.000 0.491 225 F N 1.683 121.642 119.950 0.015 0.000 2.421 225 F HA 0.745 5.272 4.527 -0.000 0.000 0.337 225 F C 1.085 176.886 175.800 0.002 0.000 1.105 225 F CA -0.304 57.702 58.000 0.010 0.000 1.049 225 F CB 1.924 40.931 39.000 0.013 0.000 1.139 225 F HN 0.750 nan 8.300 nan 0.000 0.479 226 G N 0.378 109.239 108.800 0.102 0.000 2.605 226 G HA2 0.704 4.664 3.960 -0.000 0.000 0.296 226 G HA3 0.704 4.664 3.960 -0.000 0.000 0.296 226 G C -1.903 173.009 174.900 0.020 0.000 1.304 226 G CA -1.013 44.118 45.100 0.051 0.000 0.941 226 G HN 0.822 nan 8.290 nan 0.000 0.475 227 A N 0.161 122.979 122.820 -0.003 0.000 2.292 227 A HA 0.655 4.975 4.320 -0.000 0.000 0.319 227 A C 0.782 178.301 177.584 -0.109 0.000 1.206 227 A CA -0.503 51.514 52.037 -0.034 0.000 0.835 227 A CB 1.540 20.538 19.000 -0.004 0.000 1.164 227 A HN 0.747 nan 8.150 nan 0.000 0.505 228 V N 2.832 122.614 119.914 -0.221 0.000 2.283 228 V HA -0.106 4.014 4.120 -0.000 0.000 0.239 228 V C 2.218 178.197 176.094 -0.191 0.000 1.035 228 V CA 2.408 64.500 62.300 -0.346 0.000 1.018 228 V CB -0.536 30.766 31.823 -0.869 0.000 0.658 228 V HN 1.048 nan 8.190 nan 0.000 0.459 229 K N 0.726 121.044 120.400 -0.137 0.000 2.324 229 K HA 0.209 4.529 4.320 -0.000 0.000 0.222 229 K C 0.684 177.283 176.600 -0.002 0.000 1.107 229 K CA -0.136 56.130 56.287 -0.036 0.000 0.873 229 K CB -0.147 32.367 32.500 0.024 0.000 1.270 229 K HN 0.522 nan 8.250 nan 0.000 0.456 230 Q N 1.401 121.216 119.800 0.025 0.000 2.226 230 Q HA 0.659 4.999 4.340 -0.000 0.000 0.256 230 Q C -0.955 175.062 176.000 0.029 0.000 0.962 230 Q CA -1.034 54.788 55.803 0.031 0.000 0.887 230 Q CB 1.845 30.610 28.738 0.044 0.000 1.282 230 Q HN 0.260 nan 8.270 nan 0.000 0.449 231 A N 1.270 124.109 122.820 0.032 0.000 2.340 231 A HA 0.344 4.664 4.320 -0.000 0.000 0.268 231 A C 0.691 178.299 177.584 0.040 0.000 1.100 231 A CA -0.185 51.876 52.037 0.039 0.000 0.803 231 A CB 0.576 19.599 19.000 0.038 0.000 1.043 231 A HN 0.912 nan 8.150 nan 0.000 0.488 232 S N 0.181 115.908 115.700 0.045 0.000 2.535 232 S HA 0.548 5.018 4.470 -0.000 0.000 0.214 232 S C 0.465 175.084 174.600 0.031 0.000 0.980 232 S CA 0.448 58.662 58.200 0.024 0.000 0.907 232 S CB -0.084 63.126 63.200 0.016 0.000 0.790 232 S HN 1.898 nan 8.310 nan 0.000 0.510 233 A N 1.637 124.482 122.820 0.042 0.000 2.604 233 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 233 A C -3.245 174.379 177.584 0.066 0.000 1.067 233 A CA -1.716 50.370 52.037 0.081 0.000 0.683 233 A CB 0.515 19.558 19.000 0.073 0.000 1.281 233 A HN 0.120 nan 8.150 nan 0.000 0.407 234 P HA 0.346 nan 4.420 nan 0.000 0.265 234 P C 1.017 178.329 177.300 0.021 0.000 1.193 234 P CA 1.813 64.946 63.100 0.056 0.000 0.765 234 P CB 0.783 32.526 31.700 0.071 0.000 0.823 235 G N 1.729 110.541 108.800 0.021 0.000 2.213 235 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 235 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 235 G C 0.050 174.965 174.900 0.025 0.000 0.991 235 G CA -0.354 44.754 45.100 0.014 0.000 0.629 235 G HN 0.607 nan 8.290 nan 0.000 0.517 236 Q N 0.781 120.603 119.800 0.036 0.000 2.337 236 Q HA 0.524 4.864 4.340 -0.000 0.000 0.270 236 Q C 0.858 176.880 176.000 0.037 0.000 1.002 236 Q CA 0.545 56.379 55.803 0.052 0.000 0.888 236 Q CB 1.030 29.812 28.738 0.074 0.000 1.222 236 Q HN 0.813 nan 8.270 nan 0.000 0.400 237 I N -1.431 119.160 120.570 0.034 0.000 2.947 237 I HA 0.728 4.898 4.170 -0.000 0.000 0.314 237 I C -0.184 175.942 176.117 0.015 0.000 1.028 237 I CA -1.373 59.940 61.300 0.022 0.000 1.077 237 I CB 1.163 39.175 38.000 0.020 0.000 1.274 237 I HN 0.523 nan 8.210 nan 0.000 0.485 238 A N 2.542 125.365 122.820 0.005 0.000 2.511 238 A HA 0.313 4.633 4.320 -0.000 0.000 0.242 238 A C 1.364 178.945 177.584 -0.005 0.000 1.069 238 A CA 0.040 52.073 52.037 -0.007 0.000 0.763 238 A CB 0.094 19.087 19.000 -0.010 0.000 1.001 238 A HN 1.044 nan 8.150 nan 0.000 0.498 239 V N 1.695 121.599 119.914 -0.016 0.000 2.317 239 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 239 V C 1.944 178.039 176.094 0.002 0.000 1.065 239 V CA 2.312 64.608 62.300 -0.006 0.000 1.049 239 V CB -1.245 30.573 31.823 -0.008 0.000 0.651 239 V HN 0.862 nan 8.190 nan 0.000 0.450 240 N N 0.734 119.433 118.700 -0.003 0.000 2.084 240 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 240 N C 1.631 177.141 175.510 0.001 0.000 1.030 240 N CA 1.961 55.011 53.050 -0.001 0.000 0.849 240 N CB -0.565 37.920 38.487 -0.004 0.000 1.012 240 N HN 0.561 nan 8.380 nan 0.000 0.423 241 D N 1.115 121.516 120.400 0.002 0.000 2.104 241 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 241 D C 2.106 178.411 176.300 0.008 0.000 0.994 241 D CA 0.485 54.488 54.000 0.005 0.000 0.830 241 D CB -0.473 40.331 40.800 0.006 0.000 0.959 241 D HN 0.141 nan 8.370 nan 0.000 0.452 242 L N 0.997 122.226 121.223 0.009 0.000 2.012 242 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 242 L C 2.271 179.146 176.870 0.008 0.000 1.073 242 L CA 1.767 56.615 54.840 0.012 0.000 0.748 242 L CB -0.400 41.669 42.059 0.017 0.000 0.891 242 L HN -0.142 nan 8.230 nan 0.000 0.431 243 R N -1.021 119.481 120.500 0.004 0.000 2.081 243 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 243 R C 2.321 178.621 176.300 0.000 0.000 1.131 243 R CA 1.527 57.626 56.100 -0.003 0.000 0.960 243 R CB -0.241 30.055 30.300 -0.006 0.000 0.856 243 R HN 0.471 nan 8.270 nan 0.000 0.436 244 S N -0.343 115.359 115.700 0.003 0.000 2.368 244 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 244 S C 1.864 176.470 174.600 0.010 0.000 1.030 244 S CA 1.374 59.577 58.200 0.006 0.000 0.999 244 S CB -0.082 63.121 63.200 0.005 0.000 0.844 244 S HN 0.145 nan 8.310 nan 0.000 0.459 245 V N 2.274 122.194 119.914 0.011 0.000 2.307 245 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 245 V C 2.159 178.263 176.094 0.017 0.000 1.045 245 V CA 1.412 63.720 62.300 0.014 0.000 1.024 245 V CB -0.821 31.011 31.823 0.015 0.000 0.651 245 V HN 0.429 nan 8.190 nan 0.000 0.449 246 L N -1.157 120.074 121.223 0.013 0.000 2.042 246 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 246 L C 2.532 179.425 176.870 0.039 0.000 1.076 246 L CA 1.882 56.730 54.840 0.014 0.000 0.749 246 L CB -0.561 41.490 42.059 -0.013 0.000 0.893 246 L HN 0.307 nan 8.230 nan 0.000 0.432 247 M N -0.644 118.976 119.600 0.033 0.000 2.175 247 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 247 M C 2.224 178.566 176.300 0.071 0.000 1.063 247 M CA 1.644 56.986 55.300 0.070 0.000 1.119 247 M CB -0.194 32.432 32.600 0.043 0.000 1.377 247 M HN 0.114 nan 8.290 nan 0.000 0.415 248 I N -0.325 120.267 120.570 0.038 0.000 2.127 248 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 248 I C 2.088 178.216 176.117 0.020 0.000 1.075 248 I CA 1.075 62.388 61.300 0.022 0.000 1.334 248 I CB -0.313 37.694 38.000 0.012 0.000 1.040 248 I HN 0.220 nan 8.210 nan 0.000 0.405 249 L N -0.120 121.119 121.223 0.027 0.000 2.141 249 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 249 L C 2.508 179.396 176.870 0.029 0.000 1.094 249 L CA 1.867 56.715 54.840 0.014 0.000 0.763 249 L CB -1.231 40.837 42.059 0.014 0.000 0.908 249 L HN 0.378 nan 8.230 nan 0.000 0.437 250 H N -0.924 118.127 119.070 -0.031 0.000 2.395 250 H HA -0.054 4.502 4.556 0.000 0.000 0.299 250 H C 1.185 176.496 175.328 -0.029 0.000 1.070 250 H CA 1.348 57.377 56.048 -0.032 0.000 1.356 250 H CB 0.569 30.315 29.762 -0.026 0.000 1.401 250 H HN 0.357 nan 8.280 nan 0.000 0.524 251 N N 0.631 119.289 118.700 -0.070 0.000 2.325 251 N HA 0.082 4.822 4.740 -0.000 0.000 0.182 251 N C 0.690 176.148 175.510 -0.087 0.000 1.088 251 N CA 0.460 53.440 53.050 -0.116 0.000 0.879 251 N CB 0.369 38.837 38.487 -0.031 0.000 0.983 251 N HN 0.251 nan 8.380 nan 0.000 0.471 252 A N 0.000 122.783 122.820 -0.061 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 252 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 252 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486