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 2if7_1_C DATA FIRST_RESID 4 DATA SEQUENCE TPLMVNGILG ESVTLPLEFP AGEKVNFITW LFNETSLAFI VPHETKSPEI DATA SEQUENCE HVTNPKQGKR LNFTQSYSLQ LSNLKMEDTG SYRAQISTKT SAKLSSYTLR DATA SEQUENCE ILRQLRNIQV TNHSXXXXNM TcELHLTcSV EDADDNVSFR WEALGNTLSS DATA SEQUENCE QPNLTVSWDP RISSEQDYTc IAENAVSNLS FSVSAQKLcE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.682 174.700 -0.030 0.000 1.109 4 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 4 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 5 P HA 0.738 nan 4.420 nan 0.000 0.307 5 P C -1.119 176.169 177.300 -0.020 0.000 1.306 5 P CA -0.737 62.341 63.100 -0.037 0.000 0.742 5 P CB 0.396 32.098 31.700 0.003 0.000 1.349 6 L N -0.749 120.475 121.223 0.000 0.000 2.422 6 L HA 0.429 4.770 4.340 0.001 0.000 0.264 6 L C -0.133 176.844 176.870 0.178 0.000 0.984 6 L CA -0.795 54.090 54.840 0.076 0.000 0.819 6 L CB 1.238 43.339 42.059 0.069 0.000 1.330 6 L HN 0.504 nan 8.230 nan 0.000 0.410 7 M N 3.569 123.261 119.600 0.154 0.000 2.277 7 M HA 0.700 5.181 4.480 0.001 0.000 0.350 7 M C -0.702 175.690 176.300 0.154 0.000 1.180 7 M CA -0.351 55.037 55.300 0.147 0.000 1.103 7 M CB 1.311 33.970 32.600 0.098 0.000 1.577 7 M HN 0.352 nan 8.290 nan 0.000 0.459 8 V N 2.225 122.221 119.914 0.136 0.000 2.932 8 V HA 0.727 4.848 4.120 0.001 0.000 0.307 8 V C -1.038 175.092 176.094 0.059 0.000 1.147 8 V CA -1.018 61.331 62.300 0.083 0.000 0.951 8 V CB 1.928 33.781 31.823 0.050 0.000 1.031 8 V HN 0.870 nan 8.190 nan 0.000 0.426 9 N N 0.809 119.526 118.700 0.029 0.000 2.592 9 N HA 0.946 5.686 4.740 0.001 0.000 0.292 9 N C -0.115 175.392 175.510 -0.005 0.000 1.260 9 N CA 0.195 53.258 53.050 0.021 0.000 0.910 9 N CB 2.110 40.609 38.487 0.020 0.000 1.257 9 N HN 1.435 nan 8.380 nan 0.000 0.569 10 G N -0.133 108.665 108.800 -0.004 0.000 2.657 10 G HA2 0.357 4.318 3.960 0.001 0.000 0.303 10 G HA3 0.357 4.318 3.960 0.001 0.000 0.303 10 G C -0.937 173.955 174.900 -0.014 0.000 1.457 10 G CA -0.759 44.328 45.100 -0.022 0.000 0.982 10 G HN 0.534 nan 8.290 nan 0.000 0.583 11 I N 1.133 121.690 120.570 -0.021 0.000 2.441 11 I HA 0.548 4.718 4.170 0.001 0.000 0.287 11 I C 1.022 177.127 176.117 -0.021 0.000 1.049 11 I CA -0.979 60.310 61.300 -0.017 0.000 1.381 11 I CB 1.120 39.108 38.000 -0.020 0.000 1.409 11 I HN 0.598 nan 8.210 nan 0.000 0.523 12 L N 3.752 124.968 121.223 -0.012 0.000 2.506 12 L HA 0.448 4.788 4.340 0.001 0.000 0.281 12 L C 0.919 177.776 176.870 -0.021 0.000 1.228 12 L CA 0.157 54.989 54.840 -0.013 0.000 0.850 12 L CB 0.059 42.117 42.059 -0.003 0.000 1.110 12 L HN 1.074 nan 8.230 nan 0.000 0.496 13 G N 0.352 109.137 108.800 -0.026 0.000 2.198 13 G HA2 -0.243 3.718 3.960 0.001 0.000 0.257 13 G HA3 -0.243 3.718 3.960 0.001 0.000 0.257 13 G C -0.090 174.787 174.900 -0.037 0.000 1.042 13 G CA 0.488 45.570 45.100 -0.029 0.000 0.791 13 G HN 1.047 nan 8.290 nan 0.000 0.502 14 E N -0.239 119.933 120.200 -0.046 0.000 2.400 14 E HA 0.457 4.807 4.350 0.001 0.000 0.285 14 E C 0.174 176.731 176.600 -0.071 0.000 1.005 14 E CA 0.182 56.549 56.400 -0.054 0.000 0.816 14 E CB 1.147 30.820 29.700 -0.046 0.000 1.220 14 E HN 0.569 nan 8.360 nan 0.000 0.426 15 S N 1.071 116.721 115.700 -0.084 0.000 2.645 15 S HA 0.751 5.222 4.470 0.001 0.000 0.266 15 S C 0.002 174.529 174.600 -0.122 0.000 1.258 15 S CA -0.629 57.504 58.200 -0.112 0.000 0.990 15 S CB 1.933 65.061 63.200 -0.120 0.000 0.967 15 S HN 0.397 nan 8.310 nan 0.000 0.556 16 V N 0.225 120.042 119.914 -0.162 0.000 3.048 16 V HA 0.646 4.767 4.120 0.001 0.000 0.303 16 V C -1.338 174.619 176.094 -0.229 0.000 1.214 16 V CA -0.323 61.873 62.300 -0.173 0.000 0.984 16 V CB 2.311 34.033 31.823 -0.168 0.000 1.054 16 V HN 1.168 nan 8.190 nan 0.000 0.430 17 T N 6.807 121.238 114.554 -0.206 0.000 2.841 17 T HA 0.631 4.982 4.350 0.001 0.000 0.283 17 T C -0.790 173.774 174.700 -0.228 0.000 1.000 17 T CA -0.386 61.579 62.100 -0.226 0.000 0.977 17 T CB 1.402 70.175 68.868 -0.159 0.000 0.979 17 T HN 0.563 nan 8.240 nan 0.000 0.446 18 L N 4.635 125.696 121.223 -0.269 0.000 2.287 18 L HA 0.437 4.777 4.340 0.001 0.000 0.287 18 L C -2.174 174.702 176.870 0.010 0.000 1.022 18 L CA -2.230 52.448 54.840 -0.270 0.000 0.814 18 L CB 1.649 43.497 42.059 -0.352 0.000 1.217 18 L HN 0.358 nan 8.230 nan 0.000 0.420 19 P HA 0.457 nan 4.420 nan 0.000 0.302 19 P C -1.232 176.323 177.300 0.425 0.000 1.301 19 P CA -0.322 62.915 63.100 0.228 0.000 0.745 19 P CB 0.600 32.410 31.700 0.183 0.000 1.331 20 L N -5.603 115.838 121.223 0.363 0.000 3.133 20 L HA 0.546 4.887 4.340 0.001 0.000 0.280 20 L C -0.961 176.060 176.870 0.251 0.000 1.009 20 L CA -1.112 53.923 54.840 0.325 0.000 0.982 20 L CB 0.199 42.453 42.059 0.325 0.000 1.530 20 L HN 0.304 nan 8.230 nan 0.000 0.394 21 E N -0.189 120.116 120.200 0.175 0.000 2.301 21 E HA 0.497 4.848 4.350 0.001 0.000 0.275 21 E C -0.820 175.897 176.600 0.195 0.000 1.030 21 E CA -0.294 56.203 56.400 0.161 0.000 0.852 21 E CB 0.993 30.742 29.700 0.082 0.000 1.060 21 E HN 0.512 nan 8.360 nan 0.000 0.401 22 F N 4.275 124.260 119.950 0.059 0.000 2.446 22 F HA 0.282 4.810 4.527 0.001 0.000 0.234 22 F C -1.058 174.757 175.800 0.025 0.000 1.067 22 F CA 0.205 58.240 58.000 0.058 0.000 0.986 22 F CB -0.749 38.294 39.000 0.072 0.000 1.145 22 F HN 0.551 nan 8.300 nan 0.000 0.661 23 P HA -0.281 nan 4.420 nan 0.000 0.212 23 P C 0.833 178.150 177.300 0.028 0.000 1.174 23 P CA 2.835 66.014 63.100 0.131 0.000 0.934 23 P CB -0.595 31.188 31.700 0.138 0.000 0.791 24 A N -2.532 120.309 122.820 0.036 0.000 3.420 24 A HA -0.169 4.152 4.320 0.001 0.000 0.269 24 A C 1.634 179.213 177.584 -0.008 0.000 1.122 24 A CA 2.292 54.331 52.037 0.003 0.000 1.023 24 A CB -2.119 16.864 19.000 -0.027 0.000 1.099 24 A HN 0.843 nan 8.150 nan 0.000 0.860 25 G N -1.110 107.689 108.800 -0.001 0.000 4.677 25 G HA2 -0.184 3.776 3.960 0.001 0.000 0.215 25 G HA3 -0.184 3.776 3.960 0.001 0.000 0.215 25 G C 0.060 174.948 174.900 -0.021 0.000 1.506 25 G CA 0.996 46.092 45.100 -0.006 0.000 1.016 25 G HN 2.177 nan 8.290 nan 0.000 0.653 26 E N 2.082 122.260 120.200 -0.037 0.000 2.254 26 E HA 0.619 4.969 4.350 0.001 0.000 0.261 26 E C 0.122 176.673 176.600 -0.081 0.000 1.051 26 E CA -0.698 55.671 56.400 -0.052 0.000 0.902 26 E CB 0.833 30.502 29.700 -0.052 0.000 1.168 26 E HN 0.727 nan 8.360 nan 0.000 0.423 27 K N 0.340 120.685 120.400 -0.093 0.000 2.295 27 K HA 0.303 4.624 4.320 0.001 0.000 0.270 27 K C -0.259 176.236 176.600 -0.176 0.000 1.011 27 K CA -0.843 55.366 56.287 -0.131 0.000 0.953 27 K CB 1.222 33.651 32.500 -0.120 0.000 0.956 27 K HN 0.338 nan 8.250 nan 0.000 0.477 28 V N 1.942 121.715 119.914 -0.235 0.000 2.547 28 V HA 0.162 4.282 4.120 0.001 0.000 0.299 28 V C -0.180 175.682 176.094 -0.387 0.000 1.040 28 V CA -0.440 61.687 62.300 -0.289 0.000 0.913 28 V CB 1.219 32.851 31.823 -0.318 0.000 0.992 28 V HN 0.946 nan 8.190 nan 0.000 0.449 29 N N 3.976 122.382 118.700 -0.491 0.000 2.414 29 N HA 0.329 5.070 4.740 0.001 0.000 0.189 29 N C -0.804 174.062 175.510 -1.073 0.000 1.039 29 N CA 0.513 53.016 53.050 -0.911 0.000 0.889 29 N CB 0.196 37.955 38.487 -1.214 0.000 1.085 29 N HN 0.605 nan 8.380 nan 0.000 0.442 30 F N 0.070 119.947 119.950 -0.123 0.000 2.640 30 F HA 0.593 5.120 4.527 0.001 0.000 0.324 30 F C -0.766 174.954 175.800 -0.134 0.000 1.077 30 F CA -1.212 56.706 58.000 -0.137 0.000 0.965 30 F CB 1.856 40.913 39.000 0.095 0.000 1.351 30 F HN -0.198 nan 8.300 nan 0.000 0.487 31 I N 0.798 121.379 120.570 0.018 0.000 2.548 31 I HA 0.579 4.750 4.170 0.001 0.000 0.287 31 I C -1.614 174.548 176.117 0.075 0.000 1.103 31 I CA -0.042 61.240 61.300 -0.031 0.000 1.049 31 I CB 1.816 39.709 38.000 -0.178 0.000 1.232 31 I HN 0.620 nan 8.210 nan 0.000 0.429 32 T N 5.457 120.080 114.554 0.115 0.000 2.807 32 T HA 0.404 4.755 4.350 0.001 0.000 0.279 32 T C -1.328 173.424 174.700 0.087 0.000 0.993 32 T CA -0.115 62.119 62.100 0.223 0.000 0.970 32 T CB 0.982 69.997 68.868 0.245 0.000 0.950 32 T HN 0.521 nan 8.240 nan 0.000 0.441 33 W N 3.320 124.733 121.300 0.188 0.000 2.349 33 W HA 0.617 5.278 4.660 0.001 0.000 0.309 33 W C -0.692 175.984 176.519 0.262 0.000 1.083 33 W CA -0.741 56.756 57.345 0.253 0.000 1.224 33 W CB 0.747 30.415 29.460 0.346 0.000 1.256 33 W HN 0.401 nan 8.180 nan 0.000 0.461 34 L N 4.125 125.610 121.223 0.435 0.000 2.334 34 L HA 0.616 4.956 4.340 0.001 0.000 0.273 34 L C -0.844 176.253 176.870 0.379 0.000 1.013 34 L CA -1.161 53.871 54.840 0.321 0.000 0.816 34 L CB 1.289 43.443 42.059 0.158 0.000 1.278 34 L HN 0.209 nan 8.230 nan 0.000 0.431 35 F N 3.437 123.429 119.950 0.069 0.000 2.577 35 F HA 0.427 4.954 4.527 0.001 0.000 0.344 35 F C 0.520 176.250 175.800 -0.116 0.000 1.145 35 F CA -0.556 57.360 58.000 -0.141 0.000 0.996 35 F CB 0.240 39.123 39.000 -0.194 0.000 1.248 35 F HN 0.716 nan 8.300 nan 0.000 0.447 36 N N 2.848 121.192 118.700 -0.593 0.000 1.629 36 N HA -0.340 4.401 4.740 0.001 0.000 0.153 36 N C 0.613 175.986 175.510 -0.228 0.000 0.652 36 N CA 1.995 54.751 53.050 -0.489 0.000 1.156 36 N CB -0.579 37.467 38.487 -0.736 0.000 1.324 36 N HN 0.610 nan 8.380 nan 0.000 0.449 37 E N 1.378 121.465 120.200 -0.189 0.000 2.400 37 E HA 0.090 4.441 4.350 0.001 0.000 0.195 37 E C 0.633 177.216 176.600 -0.027 0.000 1.012 37 E CA 0.846 57.195 56.400 -0.085 0.000 0.875 37 E CB 0.200 29.858 29.700 -0.069 0.000 0.859 37 E HN 0.598 nan 8.360 nan 0.000 0.498 38 T N -3.021 111.535 114.554 0.004 0.000 2.910 38 T HA 0.453 4.803 4.350 0.001 0.000 0.279 38 T C 0.213 174.991 174.700 0.130 0.000 0.989 38 T CA -0.887 61.261 62.100 0.081 0.000 0.968 38 T CB 1.619 70.570 68.868 0.137 0.000 1.135 38 T HN -0.135 nan 8.240 nan 0.000 0.562 39 S N 0.475 116.265 115.700 0.149 0.000 2.406 39 S HA 0.343 4.813 4.470 0.001 0.000 0.224 39 S C 1.183 175.929 174.600 0.243 0.000 1.426 39 S CA -0.890 57.422 58.200 0.186 0.000 1.179 39 S CB -0.919 62.354 63.200 0.122 0.000 1.042 39 S HN 0.680 nan 8.310 nan 0.000 0.479 40 L N 2.711 124.126 121.223 0.320 0.000 1.976 40 L HA -0.068 4.273 4.340 0.001 0.000 0.223 40 L C 1.267 178.338 176.870 0.334 0.000 1.081 40 L CA 1.774 56.810 54.840 0.326 0.000 0.784 40 L CB -0.451 41.853 42.059 0.409 0.000 0.896 40 L HN 0.713 nan 8.230 nan 0.000 0.438 41 A N -2.095 120.972 122.820 0.412 0.000 2.539 41 A HA 0.593 4.914 4.320 0.001 0.000 0.296 41 A C -1.686 176.122 177.584 0.373 0.000 1.073 41 A CA -0.376 51.878 52.037 0.362 0.000 0.700 41 A CB 1.616 20.822 19.000 0.344 0.000 1.296 41 A HN 0.042 nan 8.150 nan 0.000 0.405 42 F N 2.590 122.624 119.950 0.140 0.000 2.507 42 F HA 0.749 5.276 4.527 0.001 0.000 0.328 42 F C -0.700 175.163 175.800 0.105 0.000 1.136 42 F CA -1.345 56.728 58.000 0.121 0.000 0.930 42 F CB 1.358 40.433 39.000 0.125 0.000 1.166 42 F HN 0.636 nan 8.300 nan 0.000 0.436 43 I N 5.103 125.393 120.570 -0.466 0.000 2.647 43 I HA 0.744 4.914 4.170 0.001 0.000 0.295 43 I C -1.918 173.894 176.117 -0.508 0.000 1.078 43 I CA -1.249 59.789 61.300 -0.437 0.000 1.048 43 I CB 1.892 39.735 38.000 -0.261 0.000 1.239 43 I HN 0.443 nan 8.210 nan 0.000 0.421 44 V N 6.658 126.377 119.914 -0.326 0.000 2.409 44 V HA 0.583 4.703 4.120 0.001 0.000 0.291 44 V C -2.238 173.722 176.094 -0.225 0.000 1.020 44 V CA -2.108 60.066 62.300 -0.211 0.000 0.848 44 V CB 1.913 33.743 31.823 0.012 0.000 0.990 44 V HN 0.737 nan 8.190 nan 0.000 0.430 45 P HA 0.177 nan 4.420 nan 0.000 0.264 45 P C -1.004 176.037 177.300 -0.432 0.000 1.193 45 P CA 0.356 63.229 63.100 -0.377 0.000 0.763 45 P CB 0.168 31.563 31.700 -0.508 0.000 0.810 46 H N 1.654 120.766 119.070 0.071 0.000 3.162 46 H HA 0.174 4.730 4.556 0.001 0.000 0.309 46 H C -0.118 175.266 175.328 0.093 0.000 1.156 46 H CA -0.406 55.677 56.048 0.059 0.000 1.586 46 H CB 1.044 30.833 29.762 0.046 0.000 1.740 46 H HN 0.394 nan 8.280 nan 0.000 0.525 47 E N 2.081 122.379 120.200 0.164 0.000 2.257 47 E HA 0.060 4.411 4.350 0.001 0.000 0.278 47 E C 0.938 177.605 176.600 0.111 0.000 1.049 47 E CA 0.014 56.500 56.400 0.143 0.000 0.876 47 E CB 1.286 31.058 29.700 0.120 0.000 1.035 47 E HN 0.656 nan 8.360 nan 0.000 0.419 48 T N -0.642 113.967 114.554 0.090 0.000 3.182 48 T HA 0.085 4.436 4.350 0.001 0.000 0.277 48 T C 0.614 175.358 174.700 0.074 0.000 1.013 48 T CA -0.604 61.550 62.100 0.090 0.000 0.900 48 T CB -0.222 68.681 68.868 0.059 0.000 1.098 48 T HN 0.308 nan 8.240 nan 0.000 0.543 49 K N 2.138 122.586 120.400 0.080 0.000 3.077 49 K HA 0.232 4.553 4.320 0.001 0.000 0.269 49 K C 0.620 177.266 176.600 0.078 0.000 0.973 49 K CA -0.257 56.064 56.287 0.056 0.000 1.162 49 K CB -0.572 31.948 32.500 0.034 0.000 1.079 49 K HN 0.376 nan 8.250 nan 0.000 0.456 50 S N 0.372 116.134 115.700 0.103 0.000 2.584 50 S HA 0.321 4.792 4.470 0.001 0.000 0.270 50 S C -1.604 173.044 174.600 0.080 0.000 1.346 50 S CA -0.979 57.308 58.200 0.145 0.000 1.018 50 S CB 0.454 63.754 63.200 0.166 0.000 0.899 50 S HN 0.346 nan 8.310 nan 0.000 0.542 51 P HA 0.575 nan 4.420 nan 0.000 0.352 51 P C -1.202 176.150 177.300 0.088 0.000 1.201 51 P CA -0.492 62.699 63.100 0.152 0.000 0.780 51 P CB 0.727 32.508 31.700 0.136 0.000 1.573 52 E N 0.135 120.374 120.200 0.066 0.000 2.795 52 E HA 0.393 4.743 4.350 0.001 0.000 0.226 52 E C -0.884 175.494 176.600 -0.371 0.000 1.088 52 E CA -0.362 56.000 56.400 -0.063 0.000 0.812 52 E CB 0.234 30.005 29.700 0.118 0.000 1.328 52 E HN 0.377 nan 8.360 nan 0.000 0.410 53 I N 1.812 122.110 120.570 -0.454 0.000 2.437 53 I HA 0.342 4.512 4.170 0.001 0.000 0.298 53 I C -1.124 174.582 176.117 -0.684 0.000 0.984 53 I CA -0.655 60.366 61.300 -0.466 0.000 1.214 53 I CB 0.691 38.592 38.000 -0.165 0.000 1.365 53 I HN 0.351 nan 8.210 nan 0.000 0.469 54 H N 5.126 124.247 119.070 0.084 0.000 3.108 54 H HA 0.333 4.890 4.556 0.001 0.000 0.329 54 H C -0.917 174.510 175.328 0.166 0.000 0.978 54 H CA -0.730 55.397 56.048 0.133 0.000 1.413 54 H CB 1.530 31.394 29.762 0.170 0.000 1.670 54 H HN 0.264 nan 8.280 nan 0.000 0.512 55 V N 3.343 123.397 119.914 0.233 0.000 2.446 55 V HA -0.023 4.098 4.120 0.001 0.000 0.276 55 V C 0.820 177.035 176.094 0.202 0.000 1.030 55 V CA 0.561 62.992 62.300 0.219 0.000 1.033 55 V CB 0.670 32.596 31.823 0.171 0.000 0.993 55 V HN 1.004 nan 8.190 nan 0.000 0.477 56 T N 2.272 116.954 114.554 0.213 0.000 3.100 56 T HA 0.023 4.374 4.350 0.001 0.000 0.253 56 T C 0.916 175.698 174.700 0.136 0.000 1.118 56 T CA 0.231 62.430 62.100 0.165 0.000 1.058 56 T CB -0.150 68.817 68.868 0.166 0.000 0.953 56 T HN 0.552 nan 8.240 nan 0.000 0.515 57 N N 1.356 120.144 118.700 0.146 0.000 2.804 57 N HA 0.229 4.970 4.740 0.001 0.000 0.251 57 N C -2.412 173.154 175.510 0.093 0.000 1.250 57 N CA -1.914 51.207 53.050 0.119 0.000 0.820 57 N CB 1.606 40.176 38.487 0.138 0.000 1.156 57 N HN -0.114 nan 8.380 nan 0.000 0.512 58 P HA -0.223 nan 4.420 nan 0.000 0.222 58 P C -0.068 177.259 177.300 0.045 0.000 1.159 58 P CA 1.426 64.563 63.100 0.062 0.000 0.920 58 P CB 0.196 31.928 31.700 0.053 0.000 0.793 59 K N -0.310 120.115 120.400 0.042 0.000 2.548 59 K HA -0.179 4.142 4.320 0.001 0.000 0.277 59 K C 0.991 177.595 176.600 0.007 0.000 1.001 59 K CA 1.155 57.458 56.287 0.026 0.000 1.102 59 K CB -0.068 32.453 32.500 0.035 0.000 0.848 59 K HN 0.189 nan 8.250 nan 0.000 0.487 60 Q N 0.127 119.923 119.800 -0.007 0.000 6.606 60 Q HA -0.251 4.089 4.340 0.001 0.000 0.318 60 Q C 0.847 176.831 176.000 -0.027 0.000 1.854 60 Q CA 0.815 56.600 55.803 -0.031 0.000 0.454 60 Q CB -1.725 26.980 28.738 -0.056 0.000 0.175 60 Q HN 0.983 nan 8.270 nan 0.000 0.765 61 G N 0.640 109.430 108.800 -0.017 0.000 2.531 61 G HA2 -0.400 3.561 3.960 0.001 0.000 0.274 61 G HA3 -0.400 3.561 3.960 0.001 0.000 0.274 61 G C 0.007 174.887 174.900 -0.033 0.000 1.159 61 G CA 0.590 45.685 45.100 -0.009 0.000 0.969 61 G HN 0.283 nan 8.290 nan 0.000 0.554 62 K N 0.835 121.217 120.400 -0.030 0.000 2.633 62 K HA 0.025 4.346 4.320 0.001 0.000 0.193 62 K C 2.261 178.820 176.600 -0.069 0.000 1.033 62 K CA 0.407 56.668 56.287 -0.044 0.000 0.980 62 K CB -0.052 32.429 32.500 -0.031 0.000 0.800 62 K HN 0.258 nan 8.250 nan 0.000 0.493 63 R N 1.055 121.508 120.500 -0.078 0.000 2.210 63 R HA 0.030 4.371 4.340 0.001 0.000 0.203 63 R C 0.063 176.273 176.300 -0.150 0.000 1.010 63 R CA 0.517 56.558 56.100 -0.098 0.000 1.008 63 R CB 0.053 30.304 30.300 -0.083 0.000 0.923 63 R HN 0.104 nan 8.270 nan 0.000 0.469 64 L N -1.262 119.856 121.223 -0.175 0.000 2.365 64 L HA 0.579 4.919 4.340 0.001 0.000 0.273 64 L C -0.612 176.062 176.870 -0.327 0.000 1.000 64 L CA -0.863 53.802 54.840 -0.292 0.000 0.819 64 L CB 1.676 43.543 42.059 -0.320 0.000 1.284 64 L HN -0.176 nan 8.230 nan 0.000 0.418 65 N N 1.285 119.707 118.700 -0.464 0.000 3.102 65 N HA 0.654 5.395 4.740 0.001 0.000 0.299 65 N C -1.690 173.392 175.510 -0.714 0.000 1.482 65 N CA -0.406 52.406 53.050 -0.396 0.000 0.785 65 N CB 2.054 40.428 38.487 -0.188 0.000 1.680 65 N HN 0.439 nan 8.380 nan 0.000 0.594 66 F N 0.370 120.257 119.950 -0.105 0.000 2.556 66 F HA 0.263 4.791 4.527 0.001 0.000 0.314 66 F C 1.158 176.911 175.800 -0.079 0.000 1.106 66 F CA -0.653 57.285 58.000 -0.103 0.000 0.911 66 F CB 1.687 40.656 39.000 -0.051 0.000 1.190 66 F HN 0.404 nan 8.300 nan 0.000 0.448 67 T N -0.897 113.711 114.554 0.091 0.000 2.681 67 T HA 0.102 4.453 4.350 0.001 0.000 0.333 67 T C 0.852 175.537 174.700 -0.024 0.000 1.049 67 T CA -0.086 62.023 62.100 0.015 0.000 1.002 67 T CB 0.549 69.414 68.868 -0.004 0.000 1.161 67 T HN 0.550 nan 8.240 nan 0.000 0.519 68 Q N -0.284 119.458 119.800 -0.097 0.000 2.269 68 Q HA 0.215 4.556 4.340 0.001 0.000 0.201 68 Q C 2.397 178.151 176.000 -0.409 0.000 0.946 68 Q CA 0.859 56.525 55.803 -0.228 0.000 0.877 68 Q CB -0.232 28.414 28.738 -0.153 0.000 0.963 68 Q HN 0.671 nan 8.270 nan 0.000 0.472 69 S N -0.019 115.585 115.700 -0.161 0.000 2.660 69 S HA -0.040 4.431 4.470 0.001 0.000 0.228 69 S C -0.391 174.339 174.600 0.218 0.000 0.966 69 S CA 0.107 58.325 58.200 0.029 0.000 0.940 69 S CB -0.291 62.977 63.200 0.113 0.000 0.773 69 S HN 0.429 nan 8.310 nan 0.000 0.535 70 Y N -0.381 120.054 120.300 0.225 0.000 4.929 70 Y HA -0.276 4.275 4.550 0.001 0.000 0.253 70 Y C 0.934 177.062 175.900 0.380 0.000 0.946 70 Y CA 0.281 58.516 58.100 0.225 0.000 1.905 70 Y CB -2.659 35.905 38.460 0.173 0.000 1.400 70 Y HN 0.149 nan 8.280 nan 0.000 0.531 71 S N 0.766 116.735 115.700 0.449 0.000 2.576 71 S HA 0.347 4.818 4.470 0.001 0.000 0.272 71 S C 0.195 174.936 174.600 0.235 0.000 1.352 71 S CA -0.338 58.117 58.200 0.425 0.000 1.021 71 S CB 0.918 64.267 63.200 0.249 0.000 0.887 71 S HN 0.296 nan 8.310 nan 0.000 0.542 72 L N 2.470 123.567 121.223 -0.208 0.000 2.290 72 L HA 0.453 4.793 4.340 0.001 0.000 0.284 72 L C -0.188 176.322 176.870 -0.601 0.000 1.078 72 L CA 0.336 54.720 54.840 -0.759 0.000 0.815 72 L CB 0.751 41.891 42.059 -1.531 0.000 1.162 72 L HN 0.682 nan 8.230 nan 0.000 0.435 73 Q N 4.083 123.472 119.800 -0.684 0.000 2.375 73 Q HA 0.525 4.866 4.340 0.001 0.000 0.271 73 Q C -1.861 173.854 176.000 -0.475 0.000 1.074 73 Q CA -0.783 54.741 55.803 -0.465 0.000 0.808 73 Q CB 1.883 30.424 28.738 -0.328 0.000 1.327 73 Q HN 0.695 nan 8.270 nan 0.000 0.441 74 L N 0.869 121.878 121.223 -0.355 0.000 2.235 74 L HA 0.636 4.976 4.340 0.001 0.000 0.260 74 L C -0.377 176.366 176.870 -0.211 0.000 1.025 74 L CA -0.174 54.486 54.840 -0.300 0.000 0.836 74 L CB 2.152 44.028 42.059 -0.304 0.000 1.395 74 L HN 0.820 nan 8.230 nan 0.000 0.443 75 S N -0.200 115.398 115.700 -0.170 0.000 3.831 75 S HA 0.176 4.646 4.470 0.001 0.000 0.222 75 S C 1.130 175.669 174.600 -0.101 0.000 1.036 75 S CA 0.085 58.210 58.200 -0.125 0.000 1.519 75 S CB 0.285 63.421 63.200 -0.108 0.000 1.039 75 S HN 0.780 nan 8.310 nan 0.000 0.690 76 N N 1.924 120.577 118.700 -0.078 0.000 2.322 76 N HA -0.163 4.578 4.740 0.001 0.000 0.189 76 N C 0.009 175.484 175.510 -0.057 0.000 1.012 76 N CA 0.986 54.000 53.050 -0.060 0.000 0.880 76 N CB -0.958 37.501 38.487 -0.047 0.000 0.967 76 N HN 0.594 nan 8.380 nan 0.000 0.439 77 L N -0.750 120.432 121.223 -0.067 0.000 3.000 77 L HA -0.193 4.147 4.340 0.001 0.000 0.682 77 L C -0.555 176.297 176.870 -0.030 0.000 1.047 77 L CA 0.116 54.922 54.840 -0.057 0.000 1.334 77 L CB -0.932 41.092 42.059 -0.058 0.000 1.859 77 L HN 0.311 nan 8.230 nan 0.000 0.890 78 K N 2.316 122.701 120.400 -0.025 0.000 2.368 78 K HA 0.073 4.393 4.320 0.001 0.000 0.282 78 K C 1.056 177.664 176.600 0.013 0.000 1.035 78 K CA -0.502 55.782 56.287 -0.006 0.000 0.973 78 K CB 0.930 33.426 32.500 -0.006 0.000 0.957 78 K HN 0.330 nan 8.250 nan 0.000 0.474 79 M N 3.105 122.718 119.600 0.021 0.000 2.419 79 M HA -0.209 4.272 4.480 0.001 0.000 0.260 79 M C 1.262 177.598 176.300 0.061 0.000 1.073 79 M CA 1.654 56.976 55.300 0.037 0.000 1.056 79 M CB -0.269 32.351 32.600 0.033 0.000 1.394 79 M HN 0.653 nan 8.290 nan 0.000 0.444 80 E N -1.932 118.305 120.200 0.060 0.000 2.526 80 E HA -0.137 4.213 4.350 0.001 0.000 0.198 80 E C 0.167 176.853 176.600 0.143 0.000 1.091 80 E CA 0.689 57.143 56.400 0.089 0.000 0.880 80 E CB -0.415 29.328 29.700 0.072 0.000 0.873 80 E HN 0.511 nan 8.360 nan 0.000 0.527 81 D N 1.275 121.756 120.400 0.134 0.000 2.349 81 D HA 0.020 4.661 4.640 0.001 0.000 0.214 81 D C -0.094 176.416 176.300 0.350 0.000 1.063 81 D CA 0.216 54.330 54.000 0.190 0.000 0.847 81 D CB 0.380 41.230 40.800 0.082 0.000 0.933 81 D HN 0.027 nan 8.370 nan 0.000 0.513 82 T N 1.024 115.732 114.554 0.257 0.000 2.866 82 T HA 0.407 4.757 4.350 0.001 0.000 0.293 82 T C 0.661 175.535 174.700 0.290 0.000 1.005 82 T CA 0.532 62.781 62.100 0.248 0.000 1.162 82 T CB 0.894 69.852 68.868 0.149 0.000 0.968 82 T HN 0.289 nan 8.240 nan 0.000 0.530 83 G N 1.733 110.716 108.800 0.305 0.000 2.333 83 G HA2 0.382 4.343 3.960 0.001 0.000 0.288 83 G HA3 0.382 4.343 3.960 0.001 0.000 0.288 83 G C -1.076 173.903 174.900 0.133 0.000 1.286 83 G CA -0.637 44.533 45.100 0.116 0.000 0.865 83 G HN 0.649 nan 8.290 nan 0.000 0.506 84 S N -0.482 115.153 115.700 -0.108 0.000 2.438 84 S HA 0.730 5.200 4.470 0.001 0.000 0.293 84 S C -1.156 173.450 174.600 0.010 0.000 1.141 84 S CA -0.494 57.717 58.200 0.019 0.000 1.080 84 S CB 0.012 63.188 63.200 -0.041 0.000 0.978 84 S HN 0.435 nan 8.310 nan 0.000 0.479 85 Y N 4.144 124.659 120.300 0.360 0.000 2.409 85 Y HA 0.658 5.208 4.550 0.001 0.000 0.339 85 Y C 0.649 176.807 175.900 0.430 0.000 1.033 85 Y CA -0.833 57.565 58.100 0.498 0.000 1.094 85 Y CB 1.492 40.302 38.460 0.584 0.000 1.210 85 Y HN 0.665 nan 8.280 nan 0.000 0.456 86 R N 1.088 121.875 120.500 0.479 0.000 2.680 86 R HA 0.934 5.275 4.340 0.001 0.000 0.269 86 R C -2.058 174.126 176.300 -0.194 0.000 1.026 86 R CA -1.154 55.037 56.100 0.152 0.000 0.889 86 R CB 1.544 31.868 30.300 0.040 0.000 1.241 86 R HN 0.686 nan 8.270 nan 0.000 0.463 87 A N 2.035 124.560 122.820 -0.490 0.000 2.318 87 A HA 0.354 4.675 4.320 0.001 0.000 0.324 87 A C -0.836 176.511 177.584 -0.396 0.000 1.170 87 A CA -0.693 50.839 52.037 -0.842 0.000 0.810 87 A CB 1.569 19.920 19.000 -1.081 0.000 1.198 87 A HN 0.697 nan 8.150 nan 0.000 0.484 88 Q N 3.192 122.808 119.800 -0.305 0.000 2.425 88 Q HA 0.466 4.807 4.340 0.001 0.000 0.254 88 Q C -0.964 174.966 176.000 -0.116 0.000 1.032 88 Q CA -0.454 55.259 55.803 -0.150 0.000 0.798 88 Q CB 0.551 29.248 28.738 -0.069 0.000 1.210 88 Q HN 0.795 nan 8.270 nan 0.000 0.491 89 I N 0.922 121.421 120.570 -0.119 0.000 2.379 89 I HA 0.331 4.502 4.170 0.001 0.000 0.290 89 I C -0.473 175.600 176.117 -0.073 0.000 1.063 89 I CA -0.358 60.875 61.300 -0.112 0.000 1.351 89 I CB 1.181 39.104 38.000 -0.129 0.000 1.410 89 I HN 0.268 nan 8.210 nan 0.000 0.505 90 S N 4.790 120.460 115.700 -0.050 0.000 2.528 90 S HA 0.279 4.750 4.470 0.001 0.000 0.303 90 S C 0.656 175.212 174.600 -0.074 0.000 1.123 90 S CA -0.660 57.537 58.200 -0.004 0.000 1.138 90 S CB 0.923 64.203 63.200 0.134 0.000 0.984 90 S HN 0.886 nan 8.310 nan 0.000 0.474 91 T N 0.723 115.226 114.554 -0.085 0.000 4.893 91 T HA 0.225 4.576 4.350 0.001 0.000 0.358 91 T C 1.022 175.672 174.700 -0.084 0.000 1.100 91 T CA 0.243 62.274 62.100 -0.115 0.000 0.912 91 T CB 0.093 68.904 68.868 -0.094 0.000 1.794 91 T HN 0.447 nan 8.240 nan 0.000 0.457 92 K N 0.092 120.452 120.400 -0.067 0.000 2.374 92 K HA 0.219 4.540 4.320 0.001 0.000 0.202 92 K C 0.950 177.538 176.600 -0.020 0.000 1.040 92 K CA 0.466 56.731 56.287 -0.036 0.000 1.085 92 K CB 0.446 32.921 32.500 -0.042 0.000 0.873 92 K HN 0.795 nan 8.250 nan 0.000 0.539 93 T N -3.133 111.405 114.554 -0.026 0.000 3.488 93 T HA 0.341 4.692 4.350 0.001 0.000 0.312 93 T C -0.282 174.405 174.700 -0.022 0.000 0.931 93 T CA -0.626 61.463 62.100 -0.019 0.000 0.982 93 T CB 0.467 69.322 68.868 -0.021 0.000 1.198 93 T HN -0.083 nan 8.240 nan 0.000 0.545 94 S N 0.230 115.915 115.700 -0.025 0.000 2.618 94 S HA 0.847 5.318 4.470 0.001 0.000 0.277 94 S C -0.700 173.885 174.600 -0.026 0.000 1.138 94 S CA -0.385 57.797 58.200 -0.029 0.000 0.844 94 S CB 1.920 65.097 63.200 -0.040 0.000 1.127 94 S HN 0.764 nan 8.310 nan 0.000 0.474 95 A N 1.390 124.192 122.820 -0.030 0.000 3.019 95 A HA 0.331 4.652 4.320 0.001 0.000 0.202 95 A C -0.443 177.114 177.584 -0.045 0.000 0.924 95 A CA -0.502 51.516 52.037 -0.031 0.000 1.156 95 A CB 0.065 19.054 19.000 -0.019 0.000 1.265 95 A HN 0.407 nan 8.150 nan 0.000 0.526 96 K N 0.695 121.064 120.400 -0.052 0.000 2.530 96 K HA 0.105 4.426 4.320 0.001 0.000 0.280 96 K C -0.480 176.074 176.600 -0.076 0.000 1.004 96 K CA 0.691 56.943 56.287 -0.058 0.000 1.071 96 K CB 0.524 32.991 32.500 -0.056 0.000 0.876 96 K HN 0.546 nan 8.250 nan 0.000 0.487 97 L N 2.130 123.306 121.223 -0.078 0.000 2.322 97 L HA 0.192 4.533 4.340 0.001 0.000 0.281 97 L C -0.042 176.751 176.870 -0.128 0.000 1.014 97 L CA -0.486 54.293 54.840 -0.101 0.000 0.815 97 L CB 1.809 43.820 42.059 -0.081 0.000 1.247 97 L HN 0.480 nan 8.230 nan 0.000 0.421 98 S N 1.465 117.059 115.700 -0.177 0.000 2.461 98 S HA 0.359 4.830 4.470 0.001 0.000 0.322 98 S C -0.307 174.064 174.600 -0.381 0.000 1.063 98 S CA -0.617 57.421 58.200 -0.269 0.000 1.120 98 S CB 1.163 64.226 63.200 -0.227 0.000 0.968 98 S HN 0.543 nan 8.310 nan 0.000 0.467 99 S N 3.260 118.739 115.700 -0.368 0.000 2.438 99 S HA 0.499 4.969 4.470 0.001 0.000 0.293 99 S C -1.038 173.385 174.600 -0.295 0.000 1.141 99 S CA -0.561 57.502 58.200 -0.228 0.000 1.080 99 S CB 0.142 63.282 63.200 -0.101 0.000 0.978 99 S HN 0.588 nan 8.310 nan 0.000 0.479 100 Y N 1.364 121.772 120.300 0.180 0.000 2.350 100 Y HA 0.417 4.968 4.550 0.001 0.000 0.338 100 Y C 0.740 176.787 175.900 0.244 0.000 0.961 100 Y CA -1.102 57.126 58.100 0.214 0.000 1.100 100 Y CB 1.545 40.173 38.460 0.280 0.000 1.179 100 Y HN 0.612 nan 8.280 nan 0.000 0.454 101 T N 2.140 116.892 114.554 0.330 0.000 2.801 101 T HA 0.541 4.892 4.350 0.001 0.000 0.306 101 T C -0.792 174.063 174.700 0.258 0.000 1.020 101 T CA -0.636 61.622 62.100 0.263 0.000 0.948 101 T CB 0.400 69.363 68.868 0.158 0.000 0.962 101 T HN 0.593 nan 8.240 nan 0.000 0.465 102 L N 4.176 125.591 121.223 0.320 0.000 2.262 102 L HA 0.536 4.877 4.340 0.001 0.000 0.288 102 L C 0.144 177.135 176.870 0.201 0.000 1.035 102 L CA -0.854 54.131 54.840 0.241 0.000 0.820 102 L CB 0.691 42.888 42.059 0.230 0.000 1.204 102 L HN 0.612 nan 8.230 nan 0.000 0.424 103 R N 5.404 125.984 120.500 0.133 0.000 2.404 103 R HA 0.555 4.895 4.340 0.001 0.000 0.291 103 R C -0.921 175.427 176.300 0.081 0.000 1.025 103 R CA -0.533 55.630 56.100 0.105 0.000 0.991 103 R CB 1.543 31.892 30.300 0.081 0.000 1.053 103 R HN 0.571 nan 8.270 nan 0.000 0.479 104 I N 4.244 124.859 120.570 0.076 0.000 2.355 104 I HA 0.302 4.472 4.170 0.001 0.000 0.288 104 I C -0.360 175.781 176.117 0.041 0.000 0.999 104 I CA -0.455 60.875 61.300 0.051 0.000 1.163 104 I CB 1.188 39.220 38.000 0.052 0.000 1.316 104 I HN 0.332 nan 8.210 nan 0.000 0.454 105 L N 5.961 127.201 121.223 0.028 0.000 2.330 105 L HA 0.556 4.897 4.340 0.001 0.000 0.271 105 L C 0.131 177.010 176.870 0.015 0.000 1.013 105 L CA -0.868 53.986 54.840 0.024 0.000 0.816 105 L CB 2.020 44.092 42.059 0.023 0.000 1.287 105 L HN 0.545 nan 8.230 nan 0.000 0.435 106 R N 1.130 121.640 120.500 0.016 0.000 2.490 106 R HA 0.184 4.525 4.340 0.001 0.000 0.278 106 R C -0.524 175.779 176.300 0.004 0.000 1.069 106 R CA -0.538 55.569 56.100 0.011 0.000 1.080 106 R CB 0.844 31.153 30.300 0.016 0.000 1.030 106 R HN 0.386 nan 8.270 nan 0.000 0.491 107 Q N 2.207 122.007 119.800 -0.002 0.000 2.364 107 Q HA 0.082 4.423 4.340 0.001 0.000 0.267 107 Q C -0.319 175.677 176.000 -0.007 0.000 0.999 107 Q CA 0.103 55.901 55.803 -0.008 0.000 0.886 107 Q CB 0.612 29.343 28.738 -0.011 0.000 1.243 107 Q HN 0.344 nan 8.270 nan 0.000 0.415 108 L N 3.158 124.371 121.223 -0.016 0.000 2.468 108 L HA 0.355 4.696 4.340 0.001 0.000 0.253 108 L C 0.094 176.957 176.870 -0.011 0.000 1.237 108 L CA 0.717 55.545 54.840 -0.019 0.000 0.823 108 L CB 0.077 42.111 42.059 -0.041 0.000 1.124 108 L HN 0.833 nan 8.230 nan 0.000 0.504 109 R N -0.318 120.179 120.500 -0.006 0.000 2.858 109 R HA 0.108 4.449 4.340 0.001 0.000 0.252 109 R C -0.797 175.515 176.300 0.020 0.000 1.063 109 R CA -0.841 55.263 56.100 0.006 0.000 0.955 109 R CB 0.650 30.957 30.300 0.010 0.000 1.259 109 R HN 0.724 nan 8.270 nan 0.000 0.477 110 N N 1.272 119.991 118.700 0.031 0.000 2.714 110 N HA -0.216 4.525 4.740 0.001 0.000 0.253 110 N C -0.324 175.227 175.510 0.067 0.000 1.024 110 N CA 0.327 53.409 53.050 0.054 0.000 0.726 110 N CB -0.556 37.958 38.487 0.046 0.000 0.908 110 N HN 0.411 nan 8.380 nan 0.000 0.542 111 I N 0.826 121.442 120.570 0.078 0.000 2.821 111 I HA -0.111 4.060 4.170 0.001 0.000 0.294 111 I C 0.356 176.543 176.117 0.116 0.000 1.210 111 I CA 1.352 62.705 61.300 0.089 0.000 1.430 111 I CB 0.267 38.326 38.000 0.098 0.000 1.356 111 I HN 0.345 nan 8.210 nan 0.000 0.563 112 Q N 6.087 125.887 119.800 -0.001 0.000 2.389 112 Q HA 0.571 4.912 4.340 0.001 0.000 0.277 112 Q C -1.086 174.791 176.000 -0.204 0.000 1.082 112 Q CA -0.655 55.058 55.803 -0.149 0.000 0.810 112 Q CB 2.999 31.710 28.738 -0.045 0.000 1.374 112 Q HN 0.523 nan 8.270 nan 0.000 0.422 113 V N -1.467 118.211 119.914 -0.394 0.000 2.841 113 V HA 0.919 5.040 4.120 0.001 0.000 0.310 113 V C -0.653 175.337 176.094 -0.172 0.000 1.090 113 V CA -0.561 61.628 62.300 -0.184 0.000 0.930 113 V CB 1.947 33.693 31.823 -0.127 0.000 1.014 113 V HN 0.867 nan 8.190 nan 0.000 0.425 114 T N 0.971 115.463 114.554 -0.103 0.000 2.893 114 T HA 0.615 4.966 4.350 0.001 0.000 0.291 114 T C -0.630 173.811 174.700 -0.432 0.000 1.028 114 T CA -0.562 61.426 62.100 -0.186 0.000 0.995 114 T CB 1.676 70.488 68.868 -0.092 0.000 1.051 114 T HN 1.009 nan 8.240 nan 0.000 0.470 115 N N 0.580 119.005 118.700 -0.459 0.000 2.456 115 N HA 0.397 5.138 4.740 0.001 0.000 0.296 115 N C -1.313 173.803 175.510 -0.656 0.000 1.102 115 N CA -0.522 52.231 53.050 -0.494 0.000 0.924 115 N CB 0.647 39.008 38.487 -0.210 0.000 1.186 115 N HN 0.712 nan 8.380 nan 0.000 0.492 116 H N 0.623 119.690 119.070 -0.005 0.000 2.782 116 H HA 0.527 5.084 4.556 0.001 0.000 0.347 116 H C -0.420 174.906 175.328 -0.003 0.000 1.038 116 H CA -0.323 55.724 56.048 -0.000 0.000 1.255 116 H CB 1.104 30.874 29.762 0.014 0.000 1.623 116 H HN 0.831 nan 8.280 nan 0.000 0.525 123 M N 0.631 120.255 119.600 0.041 0.000 2.064 123 M HA 0.243 4.723 4.480 0.001 0.000 0.260 123 M C 1.333 177.647 176.300 0.023 0.000 1.073 123 M CA 1.672 56.987 55.300 0.025 0.000 1.124 123 M CB -1.187 31.419 32.600 0.009 0.000 1.326 123 M HN 0.502 nan 8.290 nan 0.000 0.410 124 T N -0.602 113.970 114.554 0.029 0.000 2.849 124 T HA 0.561 4.912 4.350 0.001 0.000 0.276 124 T C -1.036 173.718 174.700 0.089 0.000 0.971 124 T CA -0.558 61.563 62.100 0.036 0.000 0.949 124 T CB 1.068 69.948 68.868 0.021 0.000 1.093 124 T HN 0.568 nan 8.240 nan 0.000 0.545 125 c N 2.374 121.045 118.600 0.119 0.000 3.018 125 c HA 0.568 5.138 4.570 0.001 0.000 0.413 125 c C -0.542 173.637 174.090 0.148 0.000 1.015 125 c CA -0.082 56.343 56.329 0.161 0.000 1.233 125 c CB -0.310 42.372 42.510 0.287 0.000 1.630 125 c HN 1.208 nan 8.230 nan 0.000 0.532 126 E N 3.080 123.330 120.200 0.084 0.000 3.368 126 E HA -0.114 4.237 4.350 0.001 0.000 0.345 126 E C -1.764 174.867 176.600 0.051 0.000 0.839 126 E CA 0.469 56.907 56.400 0.062 0.000 1.208 126 E CB -1.338 28.405 29.700 0.073 0.000 1.565 126 E HN 0.675 nan 8.360 nan 0.000 0.386 127 L N 1.533 122.769 121.223 0.022 0.000 2.406 127 L HA 0.642 4.983 4.340 0.001 0.000 0.272 127 L C -1.017 175.817 176.870 -0.060 0.000 0.980 127 L CA -0.629 54.194 54.840 -0.028 0.000 0.831 127 L CB 1.573 43.578 42.059 -0.090 0.000 1.253 127 L HN 0.329 nan 8.230 nan 0.000 0.406 128 H N 3.710 122.728 119.070 -0.086 0.000 2.637 128 H HA 0.881 5.438 4.556 0.001 0.000 0.363 128 H C -1.586 173.735 175.328 -0.011 0.000 1.131 128 H CA -0.480 55.528 56.048 -0.067 0.000 1.183 128 H CB 1.610 31.379 29.762 0.011 0.000 1.637 128 H HN 0.575 nan 8.280 nan 0.000 0.531 129 L N 3.082 124.072 121.223 -0.388 0.000 2.472 129 L HA 0.467 4.808 4.340 0.001 0.000 0.260 129 L C -0.885 175.874 176.870 -0.186 0.000 0.963 129 L CA -0.616 54.047 54.840 -0.295 0.000 0.829 129 L CB 2.754 44.499 42.059 -0.523 0.000 1.348 129 L HN 0.659 nan 8.230 nan 0.000 0.408 130 T N 0.162 114.768 114.554 0.085 0.000 2.841 130 T HA 0.395 4.745 4.350 0.001 0.000 0.283 130 T C -1.224 173.637 174.700 0.268 0.000 1.000 130 T CA -0.441 61.772 62.100 0.189 0.000 0.977 130 T CB 1.732 70.736 68.868 0.227 0.000 0.979 130 T HN 0.591 nan 8.240 nan 0.000 0.446 131 c N 4.282 123.109 118.600 0.378 0.000 2.346 131 c HA 0.801 5.372 4.570 0.001 0.000 0.326 131 c C 0.360 174.716 174.090 0.443 0.000 1.224 131 c CA -0.427 56.150 56.329 0.413 0.000 1.408 131 c CB -0.891 41.947 42.510 0.547 0.000 2.089 131 c HN 1.033 nan 8.230 nan 0.000 0.456 132 S N 4.732 120.597 115.700 0.275 0.000 2.664 132 S HA 0.907 5.378 4.470 0.001 0.000 0.304 132 S C -0.431 174.303 174.600 0.223 0.000 1.099 132 S CA -0.552 57.811 58.200 0.272 0.000 1.003 132 S CB 1.600 64.883 63.200 0.139 0.000 1.092 132 S HN 0.712 nan 8.310 nan 0.000 0.525 133 V N 0.263 120.311 119.914 0.223 0.000 4.850 133 V HA 0.537 4.658 4.120 0.001 0.000 0.283 133 V C 0.770 176.916 176.094 0.087 0.000 1.437 133 V CA -0.542 61.825 62.300 0.113 0.000 0.825 133 V CB 1.440 33.313 31.823 0.083 0.000 1.338 133 V HN 0.974 nan 8.190 nan 0.000 0.445 134 E N 0.047 120.286 120.200 0.063 0.000 2.357 134 E HA 0.151 4.502 4.350 0.001 0.000 0.190 134 E C 0.180 176.814 176.600 0.056 0.000 1.022 134 E CA 0.169 56.600 56.400 0.052 0.000 1.068 134 E CB -0.142 29.579 29.700 0.035 0.000 1.465 134 E HN 0.559 nan 8.360 nan 0.000 0.503 135 D N 2.235 122.664 120.400 0.048 0.000 2.688 135 D HA 0.166 4.807 4.640 0.001 0.000 0.228 135 D C -0.387 175.953 176.300 0.065 0.000 1.116 135 D CA 0.052 54.081 54.000 0.047 0.000 1.023 135 D CB -0.044 40.777 40.800 0.035 0.000 1.100 135 D HN 0.057 nan 8.370 nan 0.000 0.487 136 A N 2.089 124.959 122.820 0.083 0.000 3.196 136 A HA -0.077 4.244 4.320 0.001 0.000 0.275 136 A C 0.489 178.120 177.584 0.079 0.000 2.036 136 A CA 0.028 52.129 52.037 0.106 0.000 1.503 136 A CB -0.530 18.529 19.000 0.098 0.000 0.918 136 A HN 0.173 nan 8.150 nan 0.000 0.599 137 D N 0.290 120.734 120.400 0.074 0.000 2.264 137 D HA 0.179 4.820 4.640 0.001 0.000 0.249 137 D C 1.100 177.439 176.300 0.065 0.000 1.070 137 D CA -0.365 53.670 54.000 0.059 0.000 0.912 137 D CB 0.841 41.671 40.800 0.049 0.000 1.193 137 D HN 0.321 nan 8.370 nan 0.000 0.427 138 D N 1.413 121.845 120.400 0.053 0.000 2.286 138 D HA -0.225 4.416 4.640 0.001 0.000 0.195 138 D C 0.273 176.609 176.300 0.060 0.000 1.012 138 D CA 1.037 55.068 54.000 0.052 0.000 0.901 138 D CB -0.006 40.819 40.800 0.042 0.000 0.903 138 D HN 0.348 nan 8.370 nan 0.000 0.451 139 N N -0.102 118.633 118.700 0.058 0.000 2.509 139 N HA 0.029 4.770 4.740 0.001 0.000 0.239 139 N C -0.551 174.996 175.510 0.062 0.000 1.215 139 N CA 0.019 53.102 53.050 0.055 0.000 0.882 139 N CB 0.547 39.061 38.487 0.045 0.000 1.189 139 N HN 0.044 nan 8.380 nan 0.000 0.490 140 V N -0.663 119.306 119.914 0.092 0.000 2.994 140 V HA 0.582 4.703 4.120 0.001 0.000 0.318 140 V C 0.139 176.327 176.094 0.158 0.000 1.085 140 V CA -0.773 61.600 62.300 0.121 0.000 0.998 140 V CB 2.181 34.126 31.823 0.203 0.000 1.063 140 V HN 0.121 nan 8.190 nan 0.000 0.447 141 S N 1.314 117.100 115.700 0.144 0.000 2.536 141 S HA 0.793 5.264 4.470 0.001 0.000 0.271 141 S C -1.782 172.906 174.600 0.147 0.000 1.134 141 S CA -0.351 57.956 58.200 0.177 0.000 0.897 141 S CB 1.068 64.313 63.200 0.076 0.000 1.094 141 S HN 0.361 nan 8.310 nan 0.000 0.473 142 F N 2.366 122.328 119.950 0.020 0.000 2.532 142 F HA 0.706 5.234 4.527 0.001 0.000 0.321 142 F C 0.476 176.288 175.800 0.020 0.000 1.089 142 F CA -0.598 57.407 58.000 0.008 0.000 0.926 142 F CB 2.187 41.221 39.000 0.057 0.000 1.168 142 F HN 0.513 nan 8.300 nan 0.000 0.459 143 R N 1.450 121.994 120.500 0.072 0.000 2.564 143 R HA 0.341 4.681 4.340 0.001 0.000 0.284 143 R C -2.118 174.168 176.300 -0.024 0.000 1.031 143 R CA -0.684 55.460 56.100 0.073 0.000 0.904 143 R CB 1.815 32.124 30.300 0.014 0.000 1.199 143 R HN 0.628 nan 8.270 nan 0.000 0.443 144 W N 2.844 124.201 121.300 0.095 0.000 2.318 144 W HA 0.349 5.010 4.660 0.001 0.000 0.315 144 W C -0.085 176.493 176.519 0.098 0.000 1.033 144 W CA -0.297 57.106 57.345 0.097 0.000 1.275 144 W CB 1.382 30.892 29.460 0.084 0.000 1.250 144 W HN 0.288 nan 8.180 nan 0.000 0.421 145 E N 2.227 122.575 120.200 0.248 0.000 2.221 145 E HA 0.822 5.173 4.350 0.001 0.000 0.268 145 E C -0.838 175.882 176.600 0.199 0.000 0.933 145 E CA -1.159 55.350 56.400 0.181 0.000 0.809 145 E CB 2.317 32.065 29.700 0.080 0.000 1.190 145 E HN 0.343 nan 8.360 nan 0.000 0.406 146 A N 2.411 125.319 122.820 0.147 0.000 2.466 146 A HA 0.411 4.732 4.320 0.001 0.000 0.284 146 A C -0.219 177.393 177.584 0.047 0.000 1.049 146 A CA -0.692 51.389 52.037 0.073 0.000 0.760 146 A CB 0.316 19.355 19.000 0.065 0.000 1.274 146 A HN 0.685 nan 8.150 nan 0.000 0.412 147 L N 1.501 122.734 121.223 0.017 0.000 3.632 147 L HA -0.292 4.048 4.340 0.001 0.000 0.510 147 L C 1.392 178.279 176.870 0.028 0.000 1.299 147 L CA 0.745 55.595 54.840 0.017 0.000 0.829 147 L CB -1.703 40.367 42.059 0.019 0.000 1.559 147 L HN 2.127 nan 8.230 nan 0.000 0.857 148 G N -0.781 108.035 108.800 0.027 0.000 2.225 148 G HA2 -0.326 3.635 3.960 0.001 0.000 0.272 148 G HA3 -0.326 3.635 3.960 0.001 0.000 0.272 148 G C 0.409 175.333 174.900 0.040 0.000 0.996 148 G CA 0.864 45.980 45.100 0.027 0.000 0.710 148 G HN 0.602 nan 8.290 nan 0.000 0.522 149 N N -0.114 118.619 118.700 0.055 0.000 2.473 149 N HA 0.465 5.206 4.740 0.001 0.000 0.291 149 N C -0.320 175.244 175.510 0.090 0.000 1.083 149 N CA 0.001 53.092 53.050 0.068 0.000 0.951 149 N CB 1.533 40.065 38.487 0.074 0.000 1.164 149 N HN 0.089 nan 8.380 nan 0.000 0.480 150 T N 1.969 116.575 114.554 0.087 0.000 2.744 150 T HA 0.423 4.774 4.350 0.001 0.000 0.291 150 T C 1.279 176.053 174.700 0.124 0.000 0.957 150 T CA -0.341 61.823 62.100 0.107 0.000 1.002 150 T CB 0.187 69.106 68.868 0.085 0.000 0.919 150 T HN 0.308 nan 8.240 nan 0.000 0.468 151 L N 3.323 124.648 121.223 0.169 0.000 2.428 151 L HA 0.365 4.706 4.340 0.001 0.000 0.190 151 L C 1.636 178.590 176.870 0.139 0.000 1.255 151 L CA -0.235 54.697 54.840 0.155 0.000 0.848 151 L CB -0.695 41.477 42.059 0.188 0.000 1.088 151 L HN 0.505 nan 8.230 nan 0.000 0.500 152 S N -0.945 114.871 115.700 0.195 0.000 2.645 152 S HA 0.206 4.676 4.470 0.001 0.000 0.266 152 S C 0.526 175.258 174.600 0.220 0.000 1.258 152 S CA -0.339 57.968 58.200 0.180 0.000 0.990 152 S CB 1.227 64.537 63.200 0.183 0.000 0.967 152 S HN 0.252 nan 8.310 nan 0.000 0.556 153 S N 1.221 117.033 115.700 0.185 0.000 2.937 153 S HA 0.318 4.788 4.470 0.001 0.000 0.252 153 S C -0.786 173.935 174.600 0.202 0.000 1.022 153 S CA -0.557 57.752 58.200 0.181 0.000 1.079 153 S CB 0.230 63.502 63.200 0.120 0.000 1.035 153 S HN 0.708 nan 8.310 nan 0.000 0.594 154 Q N 0.237 120.175 119.800 0.231 0.000 2.416 154 Q HA 0.323 4.664 4.340 0.001 0.000 0.281 154 Q C -2.692 173.419 176.000 0.186 0.000 1.067 154 Q CA -2.307 53.578 55.803 0.137 0.000 0.809 154 Q CB 1.387 30.149 28.738 0.039 0.000 1.418 154 Q HN -0.200 nan 8.270 nan 0.000 0.411 155 P HA -0.197 nan 4.420 nan 0.000 0.220 155 P C -0.323 177.106 177.300 0.215 0.000 1.142 155 P CA 1.478 64.507 63.100 -0.118 0.000 0.801 155 P CB 0.250 31.591 31.700 -0.599 0.000 0.764 156 N N -0.276 118.450 118.700 0.043 0.000 2.417 156 N HA 0.455 5.196 4.740 0.001 0.000 0.300 156 N C -0.708 174.560 175.510 -0.402 0.000 1.102 156 N CA -0.433 52.538 53.050 -0.131 0.000 0.886 156 N CB 1.732 40.198 38.487 -0.036 0.000 1.203 156 N HN -0.123 nan 8.380 nan 0.000 0.496 157 L N 0.294 121.028 121.223 -0.815 0.000 2.464 157 L HA 0.453 4.794 4.340 0.001 0.000 0.266 157 L C -0.866 175.420 176.870 -0.974 0.000 0.965 157 L CA -0.252 54.042 54.840 -0.910 0.000 0.833 157 L CB 2.307 43.511 42.059 -1.424 0.000 1.296 157 L HN 0.435 nan 8.230 nan 0.000 0.405 158 T N 4.113 118.334 114.554 -0.554 0.000 2.812 158 T HA 0.758 5.108 4.350 0.001 0.000 0.282 158 T C -1.686 172.875 174.700 -0.232 0.000 0.990 158 T CA -0.281 61.644 62.100 -0.291 0.000 0.960 158 T CB 1.056 69.969 68.868 0.075 0.000 0.948 158 T HN 0.657 nan 8.240 nan 0.000 0.438 159 V N 3.859 123.630 119.914 -0.238 0.000 3.012 159 V HA 0.786 4.907 4.120 0.001 0.000 0.307 159 V C -0.794 175.258 176.094 -0.069 0.000 1.166 159 V CA -0.579 61.607 62.300 -0.191 0.000 0.974 159 V CB 2.622 34.205 31.823 -0.401 0.000 1.040 159 V HN 0.853 nan 8.190 nan 0.000 0.428 160 S N 4.863 120.583 115.700 0.034 0.000 2.451 160 S HA 0.669 5.140 4.470 0.001 0.000 0.301 160 S C -1.588 173.151 174.600 0.231 0.000 1.116 160 S CA -0.414 57.849 58.200 0.105 0.000 1.093 160 S CB 0.853 64.091 63.200 0.064 0.000 1.017 160 S HN 0.814 nan 8.310 nan 0.000 0.482 161 W N 5.022 126.355 121.300 0.054 0.000 2.647 161 W HA 0.479 5.140 4.660 0.001 0.000 0.328 161 W C -1.456 175.103 176.519 0.066 0.000 1.018 161 W CA -0.544 56.861 57.345 0.100 0.000 1.245 161 W CB 1.124 30.683 29.460 0.166 0.000 1.356 161 W HN 0.505 nan 8.180 nan 0.000 0.443 162 D N 8.110 128.163 120.400 -0.579 0.000 2.381 162 D HA 0.318 4.959 4.640 0.001 0.000 0.235 162 D C -1.273 174.416 176.300 -1.018 0.000 1.068 162 D CA -2.421 51.203 54.000 -0.627 0.000 0.832 162 D CB 2.652 43.275 40.800 -0.295 0.000 1.101 162 D HN 0.162 nan 8.370 nan 0.000 0.515 163 P HA -0.121 nan 4.420 nan 0.000 0.221 163 P C 0.579 177.645 177.300 -0.390 0.000 1.145 163 P CA 0.864 63.446 63.100 -0.864 0.000 0.795 163 P CB 0.381 31.815 31.700 -0.444 0.000 0.775 164 R N -2.045 118.270 120.500 -0.309 0.000 2.312 164 R HA 0.237 4.578 4.340 0.001 0.000 0.205 164 R C 1.530 177.740 176.300 -0.150 0.000 0.904 164 R CA 0.181 56.178 56.100 -0.172 0.000 1.052 164 R CB 0.089 30.314 30.300 -0.125 0.000 1.014 164 R HN 0.174 nan 8.270 nan 0.000 0.503 165 I N -1.733 118.717 120.570 -0.199 0.000 5.007 165 I HA 0.098 4.269 4.170 0.001 0.000 0.323 165 I C -0.120 175.923 176.117 -0.124 0.000 1.195 165 I CA 0.186 61.407 61.300 -0.132 0.000 1.407 165 I CB 0.797 38.737 38.000 -0.101 0.000 1.544 165 I HN -0.136 nan 8.210 nan 0.000 0.505 166 S N 0.249 115.823 115.700 -0.210 0.000 2.552 166 S HA 0.005 4.475 4.470 0.001 0.000 0.289 166 S C 1.641 176.237 174.600 -0.006 0.000 1.304 166 S CA 0.976 59.110 58.200 -0.109 0.000 1.063 166 S CB 0.572 63.654 63.200 -0.196 0.000 0.848 166 S HN 0.369 nan 8.310 nan 0.000 0.499 167 S N 2.926 118.661 115.700 0.057 0.000 2.387 167 S HA -0.137 4.334 4.470 0.001 0.000 0.230 167 S C 0.596 175.241 174.600 0.075 0.000 1.035 167 S CA 2.038 60.272 58.200 0.056 0.000 1.014 167 S CB -0.334 62.901 63.200 0.059 0.000 0.836 167 S HN 0.890 nan 8.310 nan 0.000 0.466 168 E N -0.629 119.649 120.200 0.130 0.000 2.245 168 E HA 0.405 4.756 4.350 0.001 0.000 0.199 168 E C -0.684 176.056 176.600 0.234 0.000 0.951 168 E CA -0.720 55.747 56.400 0.112 0.000 0.866 168 E CB 0.034 29.736 29.700 0.002 0.000 2.026 168 E HN 0.124 nan 8.360 nan 0.000 0.436 169 Q N -0.012 119.797 119.800 0.015 0.000 1.986 169 Q HA 0.415 4.756 4.340 0.001 0.000 0.225 169 Q C -1.093 174.725 176.000 -0.304 0.000 0.836 169 Q CA -0.253 55.489 55.803 -0.102 0.000 1.008 169 Q CB 0.676 29.448 28.738 0.057 0.000 1.253 169 Q HN 0.468 nan 8.270 nan 0.000 0.415 170 D N 0.611 120.752 120.400 -0.431 0.000 2.947 170 D HA 0.402 5.043 4.640 0.001 0.000 0.224 170 D C -1.387 174.617 176.300 -0.493 0.000 1.230 170 D CA -0.350 53.453 54.000 -0.329 0.000 0.871 170 D CB 1.674 42.394 40.800 -0.134 0.000 1.671 170 D HN -0.009 nan 8.370 nan 0.000 0.507 171 Y N 0.232 120.607 120.300 0.124 0.000 2.376 171 Y HA 0.386 4.937 4.550 0.001 0.000 0.340 171 Y C 0.497 176.587 175.900 0.317 0.000 0.965 171 Y CA -0.561 57.700 58.100 0.270 0.000 1.078 171 Y CB 2.363 41.005 38.460 0.304 0.000 1.193 171 Y HN 0.012 nan 8.280 nan 0.000 0.452 172 T N 2.995 117.741 114.554 0.320 0.000 2.824 172 T HA 0.320 4.670 4.350 0.001 0.000 0.282 172 T C -1.052 173.430 174.700 -0.363 0.000 0.993 172 T CA -0.481 61.625 62.100 0.010 0.000 0.967 172 T CB 0.726 69.588 68.868 -0.011 0.000 0.960 172 T HN 0.826 nan 8.240 nan 0.000 0.441 173 c N 5.811 123.953 118.600 -0.762 0.000 2.350 173 c HA 0.786 5.357 4.570 0.001 0.000 0.348 173 c C -0.516 173.260 174.090 -0.524 0.000 1.260 173 c CA -0.705 54.951 56.329 -1.122 0.000 1.966 173 c CB -1.279 40.417 42.510 -1.357 0.000 2.380 173 c HN 0.833 nan 8.230 nan 0.000 0.535 174 I N 5.711 126.009 120.570 -0.453 0.000 2.468 174 I HA 0.371 4.541 4.170 0.001 0.000 0.284 174 I C 0.312 176.199 176.117 -0.383 0.000 1.038 174 I CA -0.213 60.901 61.300 -0.311 0.000 1.083 174 I CB 1.577 39.461 38.000 -0.194 0.000 1.223 174 I HN 0.794 nan 8.210 nan 0.000 0.443 175 A N 5.497 128.060 122.820 -0.429 0.000 3.245 175 A HA 0.297 4.618 4.320 0.001 0.000 0.282 175 A C 0.263 177.648 177.584 -0.331 0.000 1.417 175 A CA -0.342 51.335 52.037 -0.600 0.000 1.149 175 A CB -0.247 18.333 19.000 -0.700 0.000 1.155 175 A HN 0.763 nan 8.150 nan 0.000 0.602 176 E N 1.373 121.438 120.200 -0.224 0.000 2.398 176 E HA 0.197 4.547 4.350 0.001 0.000 0.263 176 E C 0.251 176.802 176.600 -0.082 0.000 1.046 176 E CA -0.102 56.226 56.400 -0.121 0.000 0.908 176 E CB 0.527 30.180 29.700 -0.078 0.000 0.963 176 E HN 0.820 nan 8.360 nan 0.000 0.431 177 N N 1.830 120.499 118.700 -0.052 0.000 3.387 177 N HA 0.243 4.984 4.740 0.001 0.000 0.322 177 N C 0.027 175.531 175.510 -0.009 0.000 1.588 177 N CA 0.080 53.119 53.050 -0.018 0.000 0.778 177 N CB 0.258 38.737 38.487 -0.012 0.000 1.883 177 N HN 0.317 nan 8.380 nan 0.000 0.628 178 A N -0.516 122.306 122.820 0.004 0.000 1.972 178 A HA 0.020 4.341 4.320 0.001 0.000 0.219 178 A C 1.525 179.109 177.584 0.000 0.000 1.169 178 A CA 2.580 54.622 52.037 0.008 0.000 0.635 178 A CB -0.911 18.100 19.000 0.019 0.000 0.810 178 A HN 0.978 nan 8.150 nan 0.000 0.446 179 V N -3.035 116.876 119.914 -0.006 0.000 3.176 179 V HA 0.514 4.635 4.120 0.001 0.000 0.332 179 V C 0.033 176.114 176.094 -0.020 0.000 1.414 179 V CA 0.367 62.660 62.300 -0.011 0.000 1.133 179 V CB -1.493 30.324 31.823 -0.009 0.000 1.088 179 V HN 0.971 nan 8.190 nan 0.000 0.473 180 S N 0.113 115.797 115.700 -0.027 0.000 2.707 180 S HA 0.506 4.977 4.470 0.001 0.000 0.270 180 S C -1.563 173.005 174.600 -0.053 0.000 1.031 180 S CA -0.362 57.816 58.200 -0.038 0.000 0.866 180 S CB 1.192 64.370 63.200 -0.037 0.000 1.114 180 S HN 0.954 nan 8.310 nan 0.000 0.465 181 N N -0.156 118.506 118.700 -0.065 0.000 2.732 181 N HA 0.802 5.543 4.740 0.001 0.000 0.259 181 N C -1.480 173.972 175.510 -0.096 0.000 1.402 181 N CA -0.964 52.031 53.050 -0.093 0.000 0.829 181 N CB 0.660 39.089 38.487 -0.097 0.000 1.495 181 N HN 0.767 nan 8.380 nan 0.000 0.511 182 L N -0.803 120.344 121.223 -0.125 0.000 2.303 182 L HA 0.754 5.095 4.340 0.001 0.000 0.256 182 L C -0.574 176.220 176.870 -0.127 0.000 1.034 182 L CA -0.936 53.838 54.840 -0.109 0.000 0.832 182 L CB 2.176 44.180 42.059 -0.091 0.000 1.403 182 L HN 0.635 nan 8.230 nan 0.000 0.419 183 S N 0.109 115.749 115.700 -0.100 0.000 2.564 183 S HA 0.776 5.247 4.470 0.001 0.000 0.274 183 S C -1.598 172.982 174.600 -0.033 0.000 1.124 183 S CA -0.458 57.682 58.200 -0.101 0.000 0.869 183 S CB 2.544 65.678 63.200 -0.110 0.000 1.105 183 S HN 0.375 nan 8.310 nan 0.000 0.472 184 F N 2.047 121.892 119.950 -0.174 0.000 2.615 184 F HA 0.599 5.126 4.527 0.001 0.000 0.312 184 F C -0.574 175.154 175.800 -0.119 0.000 1.119 184 F CA -0.329 57.599 58.000 -0.121 0.000 0.979 184 F CB 1.781 40.720 39.000 -0.101 0.000 1.266 184 F HN 0.631 nan 8.300 nan 0.000 0.444 185 S N 3.737 119.576 115.700 0.233 0.000 2.568 185 S HA 0.950 5.421 4.470 0.001 0.000 0.293 185 S C -1.304 173.468 174.600 0.287 0.000 1.089 185 S CA -0.618 57.697 58.200 0.191 0.000 0.945 185 S CB 1.795 65.020 63.200 0.042 0.000 1.077 185 S HN 1.061 nan 8.310 nan 0.000 0.485 186 V N -1.022 119.040 119.914 0.248 0.000 2.760 186 V HA 0.761 4.882 4.120 0.001 0.000 0.309 186 V C 0.006 176.157 176.094 0.095 0.000 1.077 186 V CA -0.838 61.586 62.300 0.205 0.000 0.910 186 V CB 1.266 33.226 31.823 0.229 0.000 1.008 186 V HN 0.987 nan 8.190 nan 0.000 0.424 187 S N 2.794 118.508 115.700 0.024 0.000 2.455 187 S HA 0.565 5.036 4.470 0.001 0.000 0.278 187 S C 1.413 175.913 174.600 -0.167 0.000 1.216 187 S CA 0.196 58.352 58.200 -0.073 0.000 1.055 187 S CB 0.798 63.963 63.200 -0.058 0.000 0.939 187 S HN 1.615 nan 8.310 nan 0.000 0.494 188 A N 5.292 127.917 122.820 -0.324 0.000 1.849 188 A HA -0.222 4.099 4.320 0.001 0.000 0.217 188 A C 2.019 179.144 177.584 -0.765 0.000 1.202 188 A CA 1.989 53.636 52.037 -0.652 0.000 0.629 188 A CB -1.122 17.052 19.000 -1.376 0.000 0.834 188 A HN 1.004 nan 8.150 nan 0.000 0.447 189 Q N -0.634 118.676 119.800 -0.817 0.000 2.592 189 Q HA -0.174 4.166 4.340 0.001 0.000 0.219 189 Q C 1.373 177.284 176.000 -0.148 0.000 0.984 189 Q CA 1.645 57.228 55.803 -0.367 0.000 0.911 189 Q CB -0.335 28.386 28.738 -0.028 0.000 0.962 189 Q HN 0.688 nan 8.270 nan 0.000 0.532 190 K N -0.114 120.187 120.400 -0.164 0.000 2.365 190 K HA 0.198 4.519 4.320 0.001 0.000 0.195 190 K C 1.758 178.321 176.600 -0.062 0.000 1.079 190 K CA 0.032 56.276 56.287 -0.072 0.000 0.979 190 K CB 0.506 32.980 32.500 -0.044 0.000 0.929 190 K HN 0.167 nan 8.250 nan 0.000 0.523 191 L N 0.252 121.415 121.223 -0.100 0.000 2.185 191 L HA 0.037 4.377 4.340 0.001 0.000 0.198 191 L C 1.213 178.057 176.870 -0.042 0.000 1.079 191 L CA 0.253 55.052 54.840 -0.068 0.000 0.780 191 L CB -0.262 41.750 42.059 -0.079 0.000 0.955 191 L HN 0.055 nan 8.230 nan 0.000 0.462 192 c N 2.419 120.984 118.600 -0.058 0.000 3.849 192 c HA 0.058 4.629 4.570 0.001 0.000 0.555 192 c C 1.093 175.222 174.090 0.065 0.000 1.046 192 c CA -0.859 55.500 56.329 0.050 0.000 1.071 192 c CB -2.701 39.921 42.510 0.187 0.000 1.363 192 c HN 0.356 nan 8.230 nan 0.000 0.633 193 E N 0.000 120.221 120.200 0.035 0.000 2.725 193 E HA 0.000 4.351 4.350 0.001 0.000 0.291 193 E CA 0.000 56.423 56.400 0.038 0.000 0.976 193 E CB 0.000 29.715 29.700 0.025 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440