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 1mnn_1_A DATA FIRST_RESID 33 DATA SEQUENCE VILTQLNEDG TTSNYFDKRK LKIAPRSTLQ FKVGPPFELV RDYCPVVESH DATA SEQUENCE TGRTLDLRII PRIDRGFDHI DEEWVGYKRN YFTLVSTFET ANCDLDTFLK DATA SEQUENCE SSFDLLVXXX XXXGRLRVQY FAIKIKAKND DDDTEINLVQ HTAKRDKGPQ DATA SEQUENCE FCPSVCPLVP SPLPKHQTIR EASNVRNITK MKKYDSTFYL HRDHVNYEEY DATA SEQUENCE GVDSLLFSYP EDSIQKVARY ERVQFASSIS VKKPSQQNKH FSLHVILGAV DATA SEQUENCE VDPDXXXXXX XGIPYDELAL KNGSKGMFVY LQEMKTPPLI IRGRSPSNYA DATA SEQUENCE SSQ 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.145 176.094 0.085 0.000 1.182 33 V CA 0.000 62.328 62.300 0.046 0.000 1.235 33 V CB 0.000 31.836 31.823 0.021 0.000 1.184 34 I N 2.098 122.710 120.570 0.069 0.000 2.436 34 I HA 0.502 4.672 4.170 0.000 0.000 0.289 34 I C -1.054 175.117 176.117 0.090 0.000 1.010 34 I CA -0.465 60.900 61.300 0.108 0.000 1.098 34 I CB 1.977 40.010 38.000 0.056 0.000 1.266 34 I HN 0.038 nan 8.210 nan 0.000 0.434 35 L N 5.786 127.085 121.223 0.126 0.000 2.296 35 L HA 0.516 4.857 4.340 0.000 0.000 0.286 35 L C -0.228 176.698 176.870 0.093 0.000 1.023 35 L CA -0.333 54.573 54.840 0.110 0.000 0.812 35 L CB 1.783 43.922 42.059 0.132 0.000 1.223 35 L HN 0.543 nan 8.230 nan 0.000 0.421 36 T N 2.626 117.213 114.554 0.056 0.000 2.797 36 T HA 0.442 4.792 4.350 0.000 0.000 0.279 36 T C -0.490 174.233 174.700 0.037 0.000 0.991 36 T CA -0.679 61.426 62.100 0.009 0.000 0.979 36 T CB 1.645 70.519 68.868 0.010 0.000 0.943 36 T HN 0.345 nan 8.240 nan 0.000 0.444 37 Q N 1.987 121.792 119.800 0.009 0.000 2.353 37 Q HA 0.463 4.803 4.340 0.000 0.000 0.268 37 Q C -1.023 174.994 176.000 0.028 0.000 1.045 37 Q CA -0.974 54.870 55.803 0.069 0.000 0.811 37 Q CB 2.793 31.641 28.738 0.183 0.000 1.305 37 Q HN 0.460 nan 8.270 nan 0.000 0.447 38 L N 3.158 124.407 121.223 0.043 0.000 2.331 38 L HA 0.255 4.595 4.340 0.000 0.000 0.278 38 L C -0.031 176.860 176.870 0.035 0.000 1.106 38 L CA 0.131 54.990 54.840 0.032 0.000 0.824 38 L CB 0.375 42.455 42.059 0.035 0.000 1.142 38 L HN 0.449 nan 8.230 nan 0.000 0.443 39 N N 2.830 121.541 118.700 0.018 0.000 2.379 39 N HA 0.115 4.855 4.740 0.000 0.000 0.260 39 N C 0.781 176.311 175.510 0.034 0.000 1.254 39 N CA -0.554 52.505 53.050 0.015 0.000 0.958 39 N CB 0.513 38.983 38.487 -0.028 0.000 1.208 39 N HN 0.502 nan 8.380 nan 0.000 0.532 40 E N 0.472 120.695 120.200 0.038 0.000 2.153 40 E HA -0.164 4.186 4.350 0.000 0.000 0.194 40 E C 0.470 177.093 176.600 0.039 0.000 0.988 40 E CA 1.148 57.572 56.400 0.039 0.000 0.811 40 E CB -0.144 29.579 29.700 0.039 0.000 0.746 40 E HN 0.604 nan 8.360 nan 0.000 0.466 41 D N -1.349 119.081 120.400 0.050 0.000 2.339 41 D HA 0.078 4.719 4.640 0.000 0.000 0.217 41 D C 1.229 177.557 176.300 0.047 0.000 1.050 41 D CA 0.674 54.703 54.000 0.049 0.000 0.856 41 D CB 0.242 41.081 40.800 0.065 0.000 0.922 41 D HN 0.167 nan 8.370 nan 0.000 0.518 42 G N 0.248 109.075 108.800 0.044 0.000 2.175 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 42 G C 0.526 175.455 174.900 0.048 0.000 0.982 42 G CA 0.449 45.573 45.100 0.040 0.000 0.641 42 G HN 0.738 nan 8.290 nan 0.000 0.527 43 T N -0.686 113.908 114.554 0.066 0.000 2.788 43 T HA 0.674 5.024 4.350 0.000 0.000 0.280 43 T C 0.515 175.244 174.700 0.050 0.000 0.984 43 T CA 0.569 62.720 62.100 0.084 0.000 0.972 43 T CB 1.725 70.697 68.868 0.174 0.000 1.039 43 T HN 1.196 nan 8.240 nan 0.000 0.530 44 T N -1.459 113.123 114.554 0.046 0.000 2.918 44 T HA 0.645 4.995 4.350 0.000 0.000 0.286 44 T C -0.431 174.244 174.700 -0.041 0.000 1.026 44 T CA -0.923 61.177 62.100 0.001 0.000 1.031 44 T CB 1.470 70.341 68.868 0.006 0.000 1.046 44 T HN 0.542 nan 8.240 nan 0.000 0.479 45 S N 2.120 117.740 115.700 -0.134 0.000 2.449 45 S HA 0.485 4.955 4.470 0.000 0.000 0.310 45 S C -0.543 173.792 174.600 -0.440 0.000 1.096 45 S CA -0.961 57.061 58.200 -0.296 0.000 1.095 45 S CB 0.364 63.343 63.200 -0.369 0.000 1.007 45 S HN 0.677 nan 8.310 nan 0.000 0.474 46 N N 2.983 121.487 118.700 -0.326 0.000 2.518 46 N HA 0.250 4.990 4.740 0.000 0.000 0.254 46 N C -1.520 173.954 175.510 -0.059 0.000 0.979 46 N CA -0.210 52.753 53.050 -0.145 0.000 0.930 46 N CB 1.157 39.676 38.487 0.054 0.000 1.152 46 N HN 0.555 nan 8.380 nan 0.000 0.505 47 Y N 2.419 122.823 120.300 0.173 0.000 2.327 47 Y HA 0.389 4.939 4.550 0.000 0.000 0.336 47 Y C 0.252 176.250 175.900 0.163 0.000 1.035 47 Y CA -0.996 57.159 58.100 0.091 0.000 1.165 47 Y CB 0.572 39.045 38.460 0.021 0.000 1.181 47 Y HN 0.386 nan 8.280 nan 0.000 0.494 48 F N -0.354 119.691 119.950 0.159 0.000 2.626 48 F HA 0.496 5.024 4.527 0.001 0.000 0.311 48 F C -1.412 174.419 175.800 0.051 0.000 1.088 48 F CA -1.521 56.523 58.000 0.073 0.000 0.949 48 F CB 1.306 40.328 39.000 0.036 0.000 1.322 48 F HN 0.201 nan 8.300 nan 0.000 0.461 49 D N 1.825 122.328 120.400 0.172 0.000 2.359 49 D HA 0.235 4.875 4.640 0.000 0.000 0.230 49 D C 0.311 176.688 176.300 0.128 0.000 1.118 49 D CA -0.214 53.830 54.000 0.073 0.000 0.844 49 D CB 1.655 42.496 40.800 0.068 0.000 1.059 49 D HN 0.717 nan 8.370 nan 0.000 0.493 50 K N 2.282 122.684 120.400 0.003 0.000 2.442 50 K HA -0.033 4.287 4.320 0.000 0.000 0.198 50 K C 1.611 178.230 176.600 0.033 0.000 1.042 50 K CA 0.518 56.790 56.287 -0.026 0.000 0.958 50 K CB 0.440 32.650 32.500 -0.484 0.000 0.766 50 K HN 0.285 nan 8.250 nan 0.000 0.474 51 R N 0.447 120.987 120.500 0.066 0.000 2.189 51 R HA -0.033 4.307 4.340 0.000 0.000 0.218 51 R C 1.434 177.778 176.300 0.073 0.000 1.074 51 R CA 1.005 57.143 56.100 0.064 0.000 0.991 51 R CB 0.189 30.516 30.300 0.045 0.000 0.883 51 R HN 0.093 nan 8.270 nan 0.000 0.457 52 K N -0.868 119.582 120.400 0.084 0.000 2.435 52 K HA 0.153 4.473 4.320 0.000 0.000 0.199 52 K C -0.402 176.243 176.600 0.074 0.000 1.153 52 K CA -0.024 56.307 56.287 0.073 0.000 0.974 52 K CB 0.789 33.328 32.500 0.065 0.000 0.997 52 K HN -0.108 nan 8.250 nan 0.000 0.547 53 L N 1.371 122.661 121.223 0.111 0.000 2.438 53 L HA 0.362 4.702 4.340 0.000 0.000 0.270 53 L C -1.646 175.273 176.870 0.083 0.000 0.972 53 L CA -0.541 54.334 54.840 0.060 0.000 0.831 53 L CB 1.859 43.921 42.059 0.005 0.000 1.273 53 L HN -0.177 nan 8.230 nan 0.000 0.405 54 K N 5.561 125.973 120.400 0.020 0.000 2.240 54 K HA 0.632 4.952 4.320 0.000 0.000 0.271 54 K C -1.276 175.290 176.600 -0.057 0.000 1.018 54 K CA -0.602 55.703 56.287 0.032 0.000 0.874 54 K CB 0.854 33.376 32.500 0.036 0.000 1.098 54 K HN 0.564 nan 8.250 nan 0.000 0.458 55 I N 3.061 123.600 120.570 -0.052 0.000 2.603 55 I HA 0.322 4.493 4.170 0.000 0.000 0.300 55 I C 0.437 176.541 176.117 -0.022 0.000 1.017 55 I CA -0.952 60.279 61.300 -0.115 0.000 1.098 55 I CB 1.407 39.246 38.000 -0.268 0.000 1.279 55 I HN 0.820 nan 8.210 nan 0.000 0.437 56 A N 7.013 129.815 122.820 -0.030 0.000 2.507 56 A HA 0.261 4.581 4.320 0.000 0.000 0.235 56 A C -1.536 176.045 177.584 -0.004 0.000 1.070 56 A CA -0.449 51.579 52.037 -0.015 0.000 0.768 56 A CB -0.565 18.427 19.000 -0.013 0.000 1.011 56 A HN 0.612 nan 8.150 nan 0.000 0.502 57 P HA -0.113 nan 4.420 nan 0.000 0.218 57 P C 0.934 178.218 177.300 -0.027 0.000 1.148 57 P CA 1.160 64.240 63.100 -0.034 0.000 0.822 57 P CB 0.169 31.838 31.700 -0.050 0.000 0.784 58 R N -1.117 119.383 120.500 -0.001 0.000 2.393 58 R HA 0.224 4.564 4.340 0.000 0.000 0.244 58 R C 0.739 177.075 176.300 0.060 0.000 0.920 58 R CA -0.057 56.060 56.100 0.028 0.000 1.076 58 R CB -0.736 29.590 30.300 0.042 0.000 1.119 58 R HN 0.134 nan 8.270 nan 0.000 0.524 59 S N 1.325 117.053 115.700 0.046 0.000 2.558 59 S HA -0.039 4.431 4.470 0.000 0.000 0.288 59 S C 1.602 176.282 174.600 0.133 0.000 1.318 59 S CA 0.304 58.545 58.200 0.069 0.000 1.056 59 S CB 0.891 64.113 63.200 0.037 0.000 0.853 59 S HN 0.490 nan 8.310 nan 0.000 0.505 60 T N 3.717 118.375 114.554 0.175 0.000 2.977 60 T HA -0.066 4.284 4.350 0.000 0.000 0.271 60 T C 1.694 176.561 174.700 0.277 0.000 1.105 60 T CA 1.101 63.373 62.100 0.287 0.000 1.116 60 T CB -0.516 68.479 68.868 0.211 0.000 0.878 60 T HN 0.630 nan 8.240 nan 0.000 0.509 61 L N 0.278 121.614 121.223 0.188 0.000 2.353 61 L HA -0.042 4.298 4.340 0.000 0.000 0.220 61 L C 2.912 179.965 176.870 0.305 0.000 1.133 61 L CA 0.743 55.715 54.840 0.220 0.000 0.798 61 L CB -0.588 41.545 42.059 0.124 0.000 0.922 61 L HN 0.263 nan 8.230 nan 0.000 0.445 62 Q N -0.382 119.538 119.800 0.201 0.000 2.297 62 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 62 Q C 0.136 176.145 176.000 0.015 0.000 0.962 62 Q CA 0.683 56.531 55.803 0.075 0.000 0.879 62 Q CB 0.008 28.697 28.738 -0.082 0.000 0.947 62 Q HN 0.294 nan 8.270 nan 0.000 0.462 63 F N 2.296 122.367 119.950 0.201 0.000 2.420 63 F HA 0.243 4.770 4.527 -0.000 0.000 0.352 63 F C 0.666 176.649 175.800 0.306 0.000 1.108 63 F CA -0.203 57.955 58.000 0.264 0.000 1.162 63 F CB 0.724 39.861 39.000 0.228 0.000 1.118 63 F HN -0.147 nan 8.300 nan 0.000 0.510 64 K N 1.141 121.853 120.400 0.519 0.000 2.610 64 K HA 0.544 4.864 4.320 0.000 0.000 0.278 64 K C -2.062 174.693 176.600 0.258 0.000 0.964 64 K CA -0.973 55.460 56.287 0.244 0.000 0.859 64 K CB 1.337 33.936 32.500 0.165 0.000 1.434 64 K HN 0.205 nan 8.250 nan 0.000 0.410 65 V N 2.060 122.022 119.914 0.079 0.000 2.555 65 V HA 0.282 4.402 4.120 0.000 0.000 0.286 65 V C 1.041 177.319 176.094 0.305 0.000 1.044 65 V CA 0.622 63.009 62.300 0.145 0.000 1.026 65 V CB 0.889 32.734 31.823 0.037 0.000 0.981 65 V HN 0.888 nan 8.190 nan 0.000 0.480 66 G N 6.131 115.006 108.800 0.125 0.000 2.509 66 G HA2 0.476 4.436 3.960 0.000 0.000 0.269 66 G HA3 0.476 4.436 3.960 0.000 0.000 0.269 66 G C -2.472 171.846 174.900 -0.969 0.000 1.416 66 G CA -0.992 43.980 45.100 -0.212 0.000 1.052 66 G HN 0.614 nan 8.290 nan 0.000 0.542 67 P HA 0.229 nan 4.420 nan 0.000 0.272 67 P C -2.586 174.171 177.300 -0.905 0.000 1.223 67 P CA -0.978 60.967 63.100 -1.925 0.000 0.784 67 P CB 0.903 31.302 31.700 -2.167 0.000 0.923 68 P HA 0.232 nan 4.420 nan 0.000 0.278 68 P C -0.689 176.421 177.300 -0.316 0.000 1.238 68 P CA -0.056 62.893 63.100 -0.251 0.000 0.794 68 P CB 0.470 32.090 31.700 -0.133 0.000 0.955 69 F N 1.077 120.910 119.950 -0.195 0.000 2.371 69 F HA 0.292 4.819 4.527 0.000 0.000 0.329 69 F C 1.411 177.136 175.800 -0.125 0.000 1.107 69 F CA 0.039 57.936 58.000 -0.173 0.000 1.137 69 F CB 1.102 40.019 39.000 -0.139 0.000 1.214 69 F HN 0.369 nan 8.300 nan 0.000 0.536 70 E N 1.573 121.797 120.200 0.041 0.000 2.343 70 E HA 0.483 4.834 4.350 0.000 0.000 0.270 70 E C -1.612 175.001 176.600 0.021 0.000 0.895 70 E CA -1.289 55.116 56.400 0.008 0.000 0.767 70 E CB 2.282 31.957 29.700 -0.042 0.000 1.248 70 E HN 0.439 nan 8.360 nan 0.000 0.440 71 L N 2.853 124.085 121.223 0.014 0.000 2.455 71 L HA 0.025 4.365 4.340 0.000 0.000 0.272 71 L C 0.209 177.082 176.870 0.005 0.000 1.174 71 L CA 0.403 55.251 54.840 0.013 0.000 0.869 71 L CB 1.227 43.288 42.059 0.003 0.000 1.130 71 L HN 0.707 nan 8.230 nan 0.000 0.474 72 V N 5.008 124.935 119.914 0.022 0.000 2.403 72 V HA 0.239 4.359 4.120 0.000 0.000 0.239 72 V C 0.731 176.812 176.094 -0.022 0.000 1.041 72 V CA 1.289 63.608 62.300 0.031 0.000 1.051 72 V CB -0.448 31.442 31.823 0.112 0.000 0.704 72 V HN 1.013 nan 8.190 nan 0.000 0.472 73 R N -1.113 119.348 120.500 -0.065 0.000 2.829 73 R HA 0.314 4.654 4.340 0.000 0.000 0.283 73 R C -2.169 173.973 176.300 -0.264 0.000 1.013 73 R CA -0.847 55.128 56.100 -0.209 0.000 0.848 73 R CB 0.839 30.922 30.300 -0.360 0.000 1.291 73 R HN 0.035 nan 8.270 nan 0.000 0.496 74 D N 0.222 120.468 120.400 -0.257 0.000 2.181 74 D HA 0.353 4.993 4.640 0.000 0.000 0.248 74 D C -0.469 175.675 176.300 -0.260 0.000 1.020 74 D CA -0.056 53.857 54.000 -0.144 0.000 0.891 74 D CB 1.307 42.080 40.800 -0.045 0.000 1.187 74 D HN 0.374 nan 8.370 nan 0.000 0.443 75 Y N -0.145 120.191 120.300 0.060 0.000 2.583 75 Y HA 0.166 4.716 4.550 0.000 0.000 0.116 75 Y C 0.893 176.820 175.900 0.046 0.000 0.926 75 Y CA -0.408 57.732 58.100 0.066 0.000 1.758 75 Y CB -0.114 38.414 38.460 0.114 0.000 1.119 75 Y HN 0.309 nan 8.280 nan 0.000 0.307 76 C N 4.090 123.537 119.300 0.245 0.000 2.576 76 C HA 0.394 4.854 4.460 0.000 0.000 0.401 76 C C -2.245 172.802 174.990 0.095 0.000 1.314 76 C CA -1.836 57.256 59.018 0.124 0.000 1.855 76 C CB -0.697 27.089 27.740 0.076 0.000 2.537 76 C HN 0.221 nan 8.230 nan 0.000 0.578 77 P HA 0.292 nan 4.420 nan 0.000 0.271 77 P C -1.146 176.206 177.300 0.087 0.000 1.218 77 P CA -0.006 63.141 63.100 0.077 0.000 0.780 77 P CB 0.502 32.240 31.700 0.064 0.000 0.901 78 V N 3.251 123.235 119.914 0.117 0.000 2.540 78 V HA 0.526 4.647 4.120 0.000 0.000 0.302 78 V C 0.152 176.370 176.094 0.205 0.000 1.035 78 V CA -0.686 61.713 62.300 0.164 0.000 0.873 78 V CB 1.994 33.945 31.823 0.213 0.000 0.992 78 V HN 0.440 nan 8.190 nan 0.000 0.428 79 V N 0.378 120.431 119.914 0.233 0.000 2.914 79 V HA 0.698 4.818 4.120 0.000 0.000 0.314 79 V C -0.323 175.948 176.094 0.295 0.000 1.084 79 V CA -0.811 61.628 62.300 0.233 0.000 0.963 79 V CB 2.047 33.943 31.823 0.122 0.000 1.025 79 V HN 0.783 nan 8.190 nan 0.000 0.432 80 E N 1.756 122.096 120.200 0.235 0.000 2.360 80 E HA 0.251 4.601 4.350 0.000 0.000 0.269 80 E C 1.104 177.642 176.600 -0.104 0.000 1.022 80 E CA 0.517 56.884 56.400 -0.054 0.000 0.887 80 E CB 1.783 31.460 29.700 -0.038 0.000 0.990 80 E HN 0.863 nan 8.360 nan 0.000 0.426 81 S N 3.385 118.945 115.700 -0.233 0.000 2.387 81 S HA -0.209 4.261 4.470 0.000 0.000 0.230 81 S C 1.219 175.618 174.600 -0.334 0.000 1.035 81 S CA 1.632 59.670 58.200 -0.269 0.000 1.014 81 S CB -0.193 62.793 63.200 -0.356 0.000 0.836 81 S HN 0.583 nan 8.310 nan 0.000 0.466 82 H N -0.437 118.590 119.070 -0.071 0.000 2.422 82 H HA 0.098 4.654 4.556 0.000 0.000 0.303 82 H C 2.659 177.974 175.328 -0.022 0.000 1.033 82 H CA 1.340 57.363 56.048 -0.041 0.000 1.335 82 H CB -0.209 29.526 29.762 -0.044 0.000 1.458 82 H HN 0.455 nan 8.280 nan 0.000 0.556 83 T N -2.618 111.998 114.554 0.103 0.000 2.904 83 T HA 0.058 4.408 4.350 0.000 0.000 0.267 83 T C 2.015 176.748 174.700 0.054 0.000 1.059 83 T CA 0.984 63.126 62.100 0.070 0.000 1.137 83 T CB -0.376 68.529 68.868 0.062 0.000 0.879 83 T HN 0.555 nan 8.240 nan 0.000 0.467 84 G N 1.675 110.502 108.800 0.044 0.000 2.179 84 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 84 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 84 G C 0.182 175.124 174.900 0.070 0.000 0.977 84 G CA 0.161 45.288 45.100 0.046 0.000 0.641 84 G HN 0.876 nan 8.290 nan 0.000 0.533 85 R N 1.251 121.802 120.500 0.086 0.000 2.522 85 R HA 0.307 4.647 4.340 0.000 0.000 0.284 85 R C -0.073 176.311 176.300 0.139 0.000 1.032 85 R CA 0.624 56.787 56.100 0.104 0.000 1.049 85 R CB 0.027 30.396 30.300 0.115 0.000 0.956 85 R HN 0.136 nan 8.270 nan 0.000 0.422 86 T N 5.938 120.562 114.554 0.116 0.000 2.834 86 T HA 0.066 4.416 4.350 0.000 0.000 0.298 86 T C -0.040 174.744 174.700 0.139 0.000 0.966 86 T CA -0.374 61.800 62.100 0.123 0.000 1.141 86 T CB 0.522 69.442 68.868 0.086 0.000 0.905 86 T HN 0.387 nan 8.240 nan 0.000 0.535 87 L N 5.396 126.720 121.223 0.168 0.000 2.315 87 L HA 0.280 4.620 4.340 0.000 0.000 0.283 87 L C 0.042 176.959 176.870 0.078 0.000 1.089 87 L CA -0.686 54.239 54.840 0.141 0.000 0.833 87 L CB -0.059 42.077 42.059 0.129 0.000 1.170 87 L HN 0.648 nan 8.230 nan 0.000 0.442 88 D N 4.911 125.344 120.400 0.054 0.000 2.350 88 D HA 0.420 5.060 4.640 0.000 0.000 0.249 88 D C -0.738 175.570 176.300 0.013 0.000 1.119 88 D CA 0.040 54.059 54.000 0.031 0.000 0.886 88 D CB 0.737 41.549 40.800 0.021 0.000 1.195 88 D HN 0.472 nan 8.370 nan 0.000 0.437 89 L N 1.496 122.732 121.223 0.023 0.000 2.388 89 L HA 0.632 4.972 4.340 0.000 0.000 0.264 89 L C -0.169 176.725 176.870 0.039 0.000 0.998 89 L CA -1.092 53.772 54.840 0.040 0.000 0.817 89 L CB 2.255 44.334 42.059 0.034 0.000 1.338 89 L HN 0.466 nan 8.230 nan 0.000 0.414 90 R N 2.360 122.897 120.500 0.062 0.000 2.522 90 R HA 0.533 4.873 4.340 0.000 0.000 0.283 90 R C -1.466 174.874 176.300 0.068 0.000 1.074 90 R CA -0.547 55.576 56.100 0.039 0.000 0.925 90 R CB 1.632 31.936 30.300 0.007 0.000 1.205 90 R HN 0.577 nan 8.270 nan 0.000 0.436 91 I N 5.555 126.149 120.570 0.041 0.000 2.588 91 I HA 0.167 4.337 4.170 0.000 0.000 0.283 91 I C 0.186 176.292 176.117 -0.018 0.000 1.119 91 I CA 0.033 61.348 61.300 0.026 0.000 1.419 91 I CB 0.935 38.922 38.000 -0.021 0.000 1.394 91 I HN 0.505 nan 8.210 nan 0.000 0.562 92 I N 8.478 129.030 120.570 -0.030 0.000 2.595 92 I HA 0.315 4.485 4.170 0.000 0.000 0.275 92 I C -2.502 173.550 176.117 -0.109 0.000 1.092 92 I CA -1.548 59.716 61.300 -0.060 0.000 1.145 92 I CB 0.891 38.864 38.000 -0.043 0.000 1.276 92 I HN 0.301 nan 8.210 nan 0.000 0.497 93 P HA 0.605 nan 4.420 nan 0.000 0.292 93 P C -1.171 175.972 177.300 -0.262 0.000 1.308 93 P CA -0.926 61.937 63.100 -0.394 0.000 0.933 93 P CB 2.673 33.785 31.700 -0.981 0.000 1.217 94 R N 1.233 121.660 120.500 -0.123 0.000 2.629 94 R HA 0.560 4.900 4.340 0.000 0.000 0.266 94 R C -1.176 175.251 176.300 0.212 0.000 1.051 94 R CA -0.732 55.434 56.100 0.111 0.000 0.895 94 R CB 1.568 31.935 30.300 0.110 0.000 1.246 94 R HN 0.396 nan 8.270 nan 0.000 0.459 95 I N 2.884 123.618 120.570 0.274 0.000 2.353 95 I HA 0.210 4.380 4.170 0.000 0.000 0.293 95 I C 0.010 176.314 176.117 0.313 0.000 0.992 95 I CA -0.198 61.273 61.300 0.285 0.000 1.268 95 I CB 1.688 39.794 38.000 0.175 0.000 1.387 95 I HN 0.605 nan 8.210 nan 0.000 0.478 96 D N 5.200 125.836 120.400 0.393 0.000 2.469 96 D HA 0.190 4.830 4.640 0.000 0.000 0.213 96 D C 0.216 176.856 176.300 0.568 0.000 1.135 96 D CA 0.282 54.588 54.000 0.510 0.000 0.834 96 D CB 0.780 41.850 40.800 0.451 0.000 1.009 96 D HN 0.417 nan 8.370 nan 0.000 0.507 97 R N -1.312 119.463 120.500 0.458 0.000 2.634 97 R HA 0.439 4.779 4.340 0.000 0.000 0.263 97 R C -0.069 176.455 176.300 0.373 0.000 1.060 97 R CA 0.234 56.540 56.100 0.343 0.000 0.898 97 R CB 1.301 31.726 30.300 0.207 0.000 1.253 97 R HN 0.019 nan 8.270 nan 0.000 0.461 98 G N 1.518 110.455 108.800 0.228 0.000 2.218 98 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 98 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 98 G C -0.717 174.015 174.900 -0.281 0.000 0.994 98 G CA 0.028 45.166 45.100 0.063 0.000 0.637 98 G HN 0.335 nan 8.290 nan 0.000 0.505 99 F N 1.479 121.559 119.950 0.216 0.000 2.547 99 F HA 0.603 5.130 4.527 0.000 0.000 0.316 99 F C -0.447 175.570 175.800 0.363 0.000 1.121 99 F CA -0.879 57.270 58.000 0.249 0.000 0.911 99 F CB 2.083 41.195 39.000 0.187 0.000 1.179 99 F HN -0.029 nan 8.300 nan 0.000 0.443 100 D N -0.040 120.583 120.400 0.372 0.000 2.248 100 D HA 0.181 4.821 4.640 0.000 0.000 0.246 100 D C -0.981 175.191 176.300 -0.213 0.000 1.027 100 D CA -0.541 53.562 54.000 0.171 0.000 0.853 100 D CB 1.226 42.043 40.800 0.028 0.000 1.243 100 D HN 0.563 nan 8.370 nan 0.000 0.462 101 H N 3.032 121.410 119.070 -1.153 0.000 2.820 101 H HA 0.264 4.820 4.556 0.000 0.000 0.278 101 H C -0.794 174.093 175.328 -0.736 0.000 1.142 101 H CA -0.688 54.444 56.048 -1.525 0.000 1.346 101 H CB 0.308 28.787 29.762 -2.139 0.000 1.438 101 H HN 0.174 nan 8.280 nan 0.000 0.473 102 I N 4.834 125.139 120.570 -0.442 0.000 2.418 102 I HA 0.025 4.195 4.170 0.000 0.000 0.287 102 I C -0.127 175.808 176.117 -0.303 0.000 1.008 102 I CA -0.862 60.266 61.300 -0.287 0.000 1.104 102 I CB 0.861 38.775 38.000 -0.143 0.000 1.264 102 I HN 0.867 nan 8.210 nan 0.000 0.438 103 D N 5.218 125.439 120.400 -0.299 0.000 2.810 103 D HA -0.259 4.381 4.640 0.000 0.000 0.224 103 D C 0.352 176.494 176.300 -0.263 0.000 1.222 103 D CA 0.733 54.587 54.000 -0.244 0.000 0.698 103 D CB -0.779 39.936 40.800 -0.142 0.000 0.961 103 D HN 0.624 nan 8.370 nan 0.000 0.403 104 E N -2.426 117.523 120.200 -0.418 0.000 3.673 104 E HA -0.263 4.088 4.350 0.000 0.000 0.309 104 E C -0.257 176.245 176.600 -0.165 0.000 0.819 104 E CA 1.729 57.957 56.400 -0.288 0.000 1.111 104 E CB -1.531 28.084 29.700 -0.141 0.000 1.561 104 E HN 0.909 nan 8.360 nan 0.000 0.450 105 E N -0.957 119.117 120.200 -0.210 0.000 2.244 105 E HA 0.488 4.838 4.350 0.000 0.000 0.266 105 E C -0.405 176.090 176.600 -0.175 0.000 0.914 105 E CA -0.730 55.599 56.400 -0.120 0.000 0.794 105 E CB 0.931 30.583 29.700 -0.079 0.000 1.210 105 E HN -0.030 nan 8.360 nan 0.000 0.414 106 W N 1.543 122.843 121.300 0.001 0.000 2.314 106 W HA 0.399 5.060 4.660 0.000 0.000 0.310 106 W C -0.839 175.737 176.519 0.095 0.000 1.075 106 W CA -0.472 56.879 57.345 0.009 0.000 1.253 106 W CB 1.228 30.614 29.460 -0.123 0.000 1.238 106 W HN 0.133 nan 8.180 nan 0.000 0.440 107 V N 4.098 124.217 119.914 0.342 0.000 2.487 107 V HA 0.827 4.947 4.120 0.000 0.000 0.298 107 V C 0.379 176.555 176.094 0.135 0.000 1.028 107 V CA -0.742 61.677 62.300 0.198 0.000 0.860 107 V CB 1.096 32.954 31.823 0.059 0.000 0.991 107 V HN 0.644 nan 8.190 nan 0.000 0.427 108 G N 2.410 111.174 108.800 -0.060 0.000 2.644 108 G HA2 0.676 4.637 3.960 0.000 0.000 0.307 108 G HA3 0.676 4.637 3.960 0.000 0.000 0.307 108 G C -2.082 172.712 174.900 -0.177 0.000 1.250 108 G CA -0.527 44.309 45.100 -0.440 0.000 0.996 108 G HN 0.407 nan 8.290 nan 0.000 0.489 109 Y N -0.077 120.064 120.300 -0.265 0.000 2.350 109 Y HA 0.355 4.906 4.550 0.000 0.000 0.338 109 Y C 1.447 177.311 175.900 -0.061 0.000 0.961 109 Y CA -0.902 57.110 58.100 -0.147 0.000 1.100 109 Y CB 2.558 40.948 38.460 -0.117 0.000 1.179 109 Y HN 0.678 nan 8.280 nan 0.000 0.454 110 K N 2.199 122.593 120.400 -0.009 0.000 2.074 110 K HA -0.181 4.139 4.320 0.000 0.000 0.209 110 K C 1.277 177.957 176.600 0.133 0.000 1.048 110 K CA 1.802 58.117 56.287 0.047 0.000 0.926 110 K CB 0.132 32.627 32.500 -0.009 0.000 0.713 110 K HN 0.693 nan 8.250 nan 0.000 0.444 111 R N 0.312 120.906 120.500 0.157 0.000 2.299 111 R HA 0.059 4.399 4.340 0.000 0.000 0.197 111 R C -0.104 176.230 176.300 0.057 0.000 0.971 111 R CA 0.112 56.283 56.100 0.117 0.000 1.030 111 R CB -0.008 30.378 30.300 0.142 0.000 0.932 111 R HN 0.197 nan 8.270 nan 0.000 0.477 112 N N -0.071 118.689 118.700 0.101 0.000 2.404 112 N HA 0.187 4.927 4.740 0.000 0.000 0.297 112 N C -0.788 174.807 175.510 0.142 0.000 1.163 112 N CA -0.554 52.506 53.050 0.016 0.000 0.864 112 N CB 0.773 39.272 38.487 0.020 0.000 1.247 112 N HN -0.022 nan 8.380 nan 0.000 0.510 113 Y N 0.484 120.794 120.300 0.017 0.000 2.336 113 Y HA 0.207 4.757 4.550 0.000 0.000 0.331 113 Y C 0.444 176.408 175.900 0.106 0.000 1.211 113 Y CA -0.798 57.303 58.100 0.001 0.000 1.346 113 Y CB 0.544 38.976 38.460 -0.046 0.000 1.271 113 Y HN 0.431 nan 8.280 nan 0.000 0.538 114 F N -0.765 119.320 119.950 0.224 0.000 2.579 114 F HA 0.751 5.278 4.527 0.000 0.000 0.324 114 F C -0.884 175.029 175.800 0.188 0.000 1.058 114 F CA -1.029 57.103 58.000 0.219 0.000 0.944 114 F CB 1.433 40.644 39.000 0.351 0.000 1.245 114 F HN 0.132 nan 8.300 nan 0.000 0.477 115 T N 3.672 118.505 114.554 0.465 0.000 2.841 115 T HA 0.543 4.893 4.350 0.000 0.000 0.285 115 T C -1.403 173.571 174.700 0.456 0.000 0.991 115 T CA -0.476 61.819 62.100 0.325 0.000 0.966 115 T CB 1.274 70.311 68.868 0.282 0.000 0.962 115 T HN 0.802 nan 8.240 nan 0.000 0.438 116 L N 5.170 126.635 121.223 0.404 0.000 2.376 116 L HA 0.818 5.159 4.340 0.000 0.000 0.275 116 L C -0.734 176.312 176.870 0.293 0.000 0.987 116 L CA -0.861 54.204 54.840 0.376 0.000 0.828 116 L CB 1.028 43.344 42.059 0.429 0.000 1.249 116 L HN 0.531 nan 8.230 nan 0.000 0.409 117 V N 1.205 121.236 119.914 0.195 0.000 2.815 117 V HA 0.891 5.011 4.120 0.000 0.000 0.314 117 V C -0.484 175.648 176.094 0.062 0.000 1.064 117 V CA -0.409 61.972 62.300 0.136 0.000 0.952 117 V CB 1.761 33.652 31.823 0.114 0.000 1.020 117 V HN 0.773 nan 8.190 nan 0.000 0.439 118 S N 1.357 117.093 115.700 0.060 0.000 2.537 118 S HA 0.841 5.311 4.470 0.000 0.000 0.270 118 S C -0.390 174.237 174.600 0.045 0.000 1.142 118 S CA 0.163 58.370 58.200 0.012 0.000 0.870 118 S CB 2.076 65.269 63.200 -0.011 0.000 1.112 118 S HN 1.667 nan 8.310 nan 0.000 0.466 119 T N 0.536 115.107 114.554 0.028 0.000 2.807 119 T HA 0.893 5.243 4.350 0.000 0.000 0.277 119 T C -0.659 174.126 174.700 0.141 0.000 1.006 119 T CA -0.801 61.331 62.100 0.054 0.000 1.006 119 T CB 1.149 69.988 68.868 -0.048 0.000 1.274 119 T HN 0.907 nan 8.240 nan 0.000 0.569 120 F N -1.270 118.621 119.950 -0.099 0.000 2.613 120 F HA 0.939 5.466 4.527 0.000 0.000 0.314 120 F C -0.959 174.731 175.800 -0.183 0.000 1.075 120 F CA -1.110 56.813 58.000 -0.128 0.000 0.945 120 F CB 1.783 40.710 39.000 -0.123 0.000 1.310 120 F HN 0.533 nan 8.300 nan 0.000 0.467 121 E N 0.695 120.774 120.200 -0.202 0.000 2.312 121 E HA 0.460 4.810 4.350 0.000 0.000 0.267 121 E C -1.314 175.129 176.600 -0.262 0.000 0.894 121 E CA -0.911 55.276 56.400 -0.354 0.000 0.773 121 E CB 2.269 31.840 29.700 -0.216 0.000 1.241 121 E HN 0.737 nan 8.360 nan 0.000 0.432 122 T N -0.248 114.095 114.554 -0.352 0.000 2.977 122 T HA 0.607 4.957 4.350 0.000 0.000 0.346 122 T C 0.872 175.481 174.700 -0.151 0.000 1.140 122 T CA -0.148 61.807 62.100 -0.241 0.000 1.040 122 T CB 1.169 69.810 68.868 -0.380 0.000 1.046 122 T HN 0.347 nan 8.240 nan 0.000 0.494 123 A N 3.643 126.412 122.820 -0.084 0.000 1.940 123 A HA -0.159 4.161 4.320 0.000 0.000 0.219 123 A C 2.221 179.787 177.584 -0.030 0.000 1.176 123 A CA 1.664 53.668 52.037 -0.054 0.000 0.631 123 A CB -0.529 18.453 19.000 -0.030 0.000 0.814 123 A HN 0.892 nan 8.150 nan 0.000 0.446 124 N N -1.728 116.969 118.700 -0.004 0.000 2.336 124 N HA 0.047 4.787 4.740 0.000 0.000 0.189 124 N C -0.161 175.380 175.510 0.052 0.000 1.113 124 N CA 0.360 53.427 53.050 0.029 0.000 0.858 124 N CB -0.245 38.275 38.487 0.054 0.000 0.970 124 N HN 0.322 nan 8.380 nan 0.000 0.471 125 C N 2.845 122.165 119.300 0.033 0.000 2.397 125 C HA 0.289 4.750 4.460 0.000 0.000 0.325 125 C C -0.640 174.354 174.990 0.007 0.000 1.201 125 C CA -1.144 57.924 59.018 0.083 0.000 1.377 125 C CB 0.453 28.322 27.740 0.215 0.000 2.038 125 C HN 0.473 nan 8.230 nan 0.000 0.457 126 D N 3.858 124.281 120.400 0.038 0.000 2.339 126 D HA 0.036 4.676 4.640 0.000 0.000 0.245 126 D C 1.095 177.416 176.300 0.035 0.000 1.115 126 D CA -0.559 53.441 54.000 0.000 0.000 0.917 126 D CB 1.059 41.868 40.800 0.015 0.000 1.192 126 D HN 0.448 nan 8.370 nan 0.000 0.428 127 L N 1.555 122.762 121.223 -0.027 0.000 2.013 127 L HA -0.229 4.111 4.340 0.000 0.000 0.212 127 L C 1.621 178.587 176.870 0.160 0.000 1.073 127 L CA 2.000 56.847 54.840 0.012 0.000 0.753 127 L CB -0.645 41.375 42.059 -0.065 0.000 0.890 127 L HN 0.405 nan 8.230 nan 0.000 0.432 128 D N -1.207 119.262 120.400 0.115 0.000 2.123 128 D HA -0.171 4.469 4.640 0.000 0.000 0.196 128 D C 2.038 178.437 176.300 0.166 0.000 0.992 128 D CA 1.945 56.028 54.000 0.138 0.000 0.833 128 D CB -0.347 40.505 40.800 0.086 0.000 0.954 128 D HN 0.411 nan 8.370 nan 0.000 0.455 129 T N 0.635 115.285 114.554 0.160 0.000 2.777 129 T HA -0.116 4.235 4.350 0.000 0.000 0.266 129 T C 1.709 176.570 174.700 0.269 0.000 1.040 129 T CA 0.494 62.693 62.100 0.166 0.000 1.141 129 T CB -0.484 68.471 68.868 0.144 0.000 0.868 129 T HN 0.123 nan 8.240 nan 0.000 0.444 130 F N 1.928 121.988 119.950 0.183 0.000 2.091 130 F HA -0.108 4.419 4.527 0.000 0.000 0.299 130 F C 1.843 177.860 175.800 0.361 0.000 1.103 130 F CA 1.322 59.507 58.000 0.308 0.000 1.228 130 F CB -0.444 38.647 39.000 0.152 0.000 0.984 130 F HN 0.049 nan 8.300 nan 0.000 0.477 131 L N -0.112 121.335 121.223 0.374 0.000 2.201 131 L HA -0.164 4.176 4.340 0.000 0.000 0.212 131 L C 2.131 179.203 176.870 0.336 0.000 1.105 131 L CA 1.247 56.264 54.840 0.296 0.000 0.775 131 L CB -0.553 41.707 42.059 0.335 0.000 0.913 131 L HN 0.116 nan 8.230 nan 0.000 0.440 132 K N -0.933 119.634 120.400 0.278 0.000 2.361 132 K HA 0.083 4.403 4.320 0.000 0.000 0.196 132 K C 0.909 177.574 176.600 0.108 0.000 1.039 132 K CA -0.043 56.361 56.287 0.195 0.000 1.001 132 K CB 0.335 32.841 32.500 0.010 0.000 0.795 132 K HN 0.154 nan 8.250 nan 0.000 0.495 133 S N 0.492 116.224 115.700 0.054 0.000 2.671 133 S HA 0.281 4.751 4.470 0.000 0.000 0.272 133 S C 0.049 174.518 174.600 -0.219 0.000 1.174 133 S CA -0.868 57.253 58.200 -0.131 0.000 1.004 133 S CB 1.395 64.418 63.200 -0.294 0.000 1.077 133 S HN 0.272 nan 8.310 nan 0.000 0.553 134 S N -0.174 115.247 115.700 -0.466 0.000 2.569 134 S HA 0.819 5.289 4.470 0.000 0.000 0.280 134 S C -1.431 172.754 174.600 -0.691 0.000 1.111 134 S CA -0.787 57.202 58.200 -0.352 0.000 0.887 134 S CB 0.709 63.825 63.200 -0.139 0.000 1.095 134 S HN 0.431 nan 8.310 nan 0.000 0.476 135 F N 0.391 120.340 119.950 -0.001 0.000 2.576 135 F HA 0.606 5.133 4.527 0.000 0.000 0.313 135 F C -0.312 175.474 175.800 -0.025 0.000 1.078 135 F CA -0.629 57.384 58.000 0.023 0.000 0.921 135 F CB 2.127 41.201 39.000 0.124 0.000 1.232 135 F HN 0.514 nan 8.300 nan 0.000 0.459 136 D N 1.954 122.449 120.400 0.159 0.000 2.433 136 D HA 0.493 5.133 4.640 0.000 0.000 0.236 136 D C -0.714 175.628 176.300 0.070 0.000 1.026 136 D CA -0.389 53.646 54.000 0.057 0.000 0.884 136 D CB 2.622 43.426 40.800 0.007 0.000 1.384 136 D HN 0.295 nan 8.370 nan 0.000 0.477 137 L N 1.056 122.286 121.223 0.012 0.000 2.326 137 L HA 0.336 4.676 4.340 0.000 0.000 0.278 137 L C 0.148 177.025 176.870 0.011 0.000 1.092 137 L CA -0.624 54.220 54.840 0.008 0.000 0.810 137 L CB 0.786 42.824 42.059 -0.036 0.000 1.153 137 L HN 0.144 nan 8.230 nan 0.000 0.439 138 L N 4.977 126.217 121.223 0.028 0.000 2.270 138 L HA 0.286 4.627 4.340 0.000 0.000 0.286 138 L C 0.278 177.158 176.870 0.016 0.000 1.059 138 L CA -0.543 54.311 54.840 0.022 0.000 0.839 138 L CB 1.016 43.095 42.059 0.035 0.000 1.221 138 L HN 0.456 nan 8.230 nan 0.000 0.431 147 R N 0.839 121.325 120.500 -0.024 0.000 2.055 147 R HA 0.394 4.734 4.340 0.000 0.000 0.190 147 R C 0.304 176.578 176.300 -0.043 0.000 1.443 147 R CA 0.081 56.163 56.100 -0.031 0.000 1.188 147 R CB 0.136 30.420 30.300 -0.026 0.000 1.068 147 R HN 0.358 nan 8.270 nan 0.000 0.475 148 L N 2.528 123.721 121.223 -0.049 0.000 2.307 148 L HA 0.404 4.744 4.340 0.000 0.000 0.284 148 L C -0.043 176.787 176.870 -0.068 0.000 1.023 148 L CA -0.945 53.855 54.840 -0.068 0.000 0.810 148 L CB 1.629 43.634 42.059 -0.090 0.000 1.231 148 L HN -0.040 nan 8.230 nan 0.000 0.423 149 R N 2.495 122.953 120.500 -0.070 0.000 2.347 149 R HA 0.289 4.629 4.340 0.000 0.000 0.304 149 R C -1.048 175.190 176.300 -0.103 0.000 1.072 149 R CA -0.297 55.764 56.100 -0.065 0.000 0.980 149 R CB 0.726 30.994 30.300 -0.054 0.000 0.986 149 R HN 0.356 nan 8.270 nan 0.000 0.448 150 V N 6.482 126.331 119.914 -0.108 0.000 2.479 150 V HA 0.006 4.126 4.120 0.000 0.000 0.281 150 V C 1.036 177.009 176.094 -0.201 0.000 1.031 150 V CA -0.047 62.111 62.300 -0.237 0.000 1.038 150 V CB 1.357 32.980 31.823 -0.332 0.000 0.981 150 V HN 0.807 nan 8.190 nan 0.000 0.478 151 Q N 4.018 123.660 119.800 -0.263 0.000 2.123 151 Q HA 0.093 4.433 4.340 0.000 0.000 0.196 151 Q C 0.015 175.934 176.000 -0.135 0.000 0.958 151 Q CA 1.258 56.979 55.803 -0.137 0.000 0.841 151 Q CB 0.282 28.972 28.738 -0.080 0.000 0.915 151 Q HN 0.919 nan 8.270 nan 0.000 0.455 152 Y N -4.001 115.999 120.300 -0.500 0.000 2.702 152 Y HA 0.544 5.094 4.550 0.000 0.000 0.336 152 Y C -1.289 174.243 175.900 -0.614 0.000 1.203 152 Y CA -1.997 55.649 58.100 -0.756 0.000 1.072 152 Y CB 0.190 37.843 38.460 -1.345 0.000 1.327 152 Y HN -0.242 nan 8.280 nan 0.000 0.456 153 F N 1.528 121.486 119.950 0.014 0.000 2.399 153 F HA 0.908 5.435 4.527 0.000 0.000 0.328 153 F C 0.409 176.300 175.800 0.152 0.000 1.084 153 F CA -0.181 57.821 58.000 0.002 0.000 1.053 153 F CB 2.006 41.030 39.000 0.041 0.000 1.209 153 F HN 0.874 nan 8.300 nan 0.000 0.502 154 A N 2.359 125.303 122.820 0.206 0.000 2.612 154 A HA 0.792 5.112 4.320 0.000 0.000 0.293 154 A C -1.545 176.225 177.584 0.310 0.000 1.075 154 A CA -0.602 51.631 52.037 0.327 0.000 0.680 154 A CB 1.214 20.484 19.000 0.449 0.000 1.279 154 A HN 0.664 nan 8.150 nan 0.000 0.411 155 I N 0.913 121.663 120.570 0.299 0.000 2.603 155 I HA 0.493 4.663 4.170 0.000 0.000 0.300 155 I C -0.119 176.113 176.117 0.191 0.000 1.017 155 I CA -0.630 60.819 61.300 0.248 0.000 1.098 155 I CB 2.286 40.407 38.000 0.200 0.000 1.279 155 I HN 0.856 nan 8.210 nan 0.000 0.437 156 K N 6.184 126.616 120.400 0.053 0.000 2.443 156 K HA 0.777 5.097 4.320 0.000 0.000 0.251 156 K C -1.182 175.329 176.600 -0.149 0.000 0.972 156 K CA -0.849 55.365 56.287 -0.122 0.000 0.833 156 K CB 2.640 34.907 32.500 -0.388 0.000 1.317 156 K HN 0.608 nan 8.250 nan 0.000 0.441 157 I N -1.892 118.510 120.570 -0.279 0.000 2.693 157 I HA 0.610 4.781 4.170 0.000 0.000 0.303 157 I C -1.200 174.812 176.117 -0.175 0.000 1.025 157 I CA -0.940 60.212 61.300 -0.247 0.000 1.086 157 I CB 2.136 39.880 38.000 -0.426 0.000 1.268 157 I HN 0.610 nan 8.210 nan 0.000 0.440 158 K N 3.096 123.455 120.400 -0.067 0.000 2.512 158 K HA 0.820 5.141 4.320 0.000 0.000 0.263 158 K C -1.413 175.189 176.600 0.004 0.000 0.966 158 K CA -0.963 55.290 56.287 -0.056 0.000 0.851 158 K CB 2.519 34.979 32.500 -0.068 0.000 1.395 158 K HN 0.841 nan 8.250 nan 0.000 0.440 159 A N 1.876 124.686 122.820 -0.016 0.000 2.355 159 A HA 0.711 5.031 4.320 0.000 0.000 0.324 159 A C -1.095 176.560 177.584 0.119 0.000 1.117 159 A CA -0.611 51.468 52.037 0.069 0.000 0.785 159 A CB 0.925 19.897 19.000 -0.046 0.000 1.254 159 A HN 0.625 nan 8.150 nan 0.000 0.453 160 K N 0.968 121.505 120.400 0.227 0.000 2.512 160 K HA 0.288 4.608 4.320 0.000 0.000 0.263 160 K C -1.112 175.670 176.600 0.303 0.000 0.966 160 K CA -1.084 55.312 56.287 0.181 0.000 0.851 160 K CB 1.826 34.329 32.500 0.004 0.000 1.395 160 K HN 0.706 nan 8.250 nan 0.000 0.440 161 N N 1.760 120.572 118.700 0.188 0.000 2.420 161 N HA -0.041 4.699 4.740 0.000 0.000 0.262 161 N C -0.057 175.465 175.510 0.019 0.000 1.144 161 N CA 0.527 53.588 53.050 0.019 0.000 0.952 161 N CB 1.165 39.630 38.487 -0.036 0.000 1.081 161 N HN 0.591 nan 8.380 nan 0.000 0.480 162 D N 2.207 122.614 120.400 0.011 0.000 2.312 162 D HA -0.059 4.581 4.640 0.000 0.000 0.211 162 D C 0.420 176.736 176.300 0.026 0.000 0.964 162 D CA 0.961 54.997 54.000 0.061 0.000 0.877 162 D CB 0.433 41.276 40.800 0.073 0.000 0.924 162 D HN 0.503 nan 8.370 nan 0.000 0.515 163 D N -0.410 119.973 120.400 -0.028 0.000 2.240 163 D HA -0.058 4.582 4.640 0.000 0.000 0.206 163 D C 1.010 177.293 176.300 -0.028 0.000 0.963 163 D CA 0.869 54.845 54.000 -0.040 0.000 0.863 163 D CB 0.088 40.830 40.800 -0.098 0.000 0.973 163 D HN 0.468 nan 8.370 nan 0.000 0.501 164 D N -1.096 119.288 120.400 -0.026 0.000 2.520 164 D HA 0.011 4.651 4.640 0.000 0.000 0.223 164 D C 0.241 176.541 176.300 0.000 0.000 1.186 164 D CA -0.024 53.968 54.000 -0.014 0.000 0.821 164 D CB 0.353 41.140 40.800 -0.023 0.000 1.072 164 D HN -0.145 nan 8.370 nan 0.000 0.518 165 D N -0.731 119.676 120.400 0.011 0.000 3.028 165 D HA -0.161 4.479 4.640 0.000 0.000 0.207 165 D C -0.731 175.571 176.300 0.003 0.000 1.100 165 D CA 1.309 55.316 54.000 0.011 0.000 0.995 165 D CB -1.637 39.170 40.800 0.012 0.000 1.108 165 D HN 0.244 nan 8.370 nan 0.000 0.421 166 T N 1.173 115.735 114.554 0.015 0.000 2.916 166 T HA 0.105 4.455 4.350 0.000 0.000 0.303 166 T C 0.272 174.998 174.700 0.043 0.000 1.025 166 T CA 0.071 62.185 62.100 0.024 0.000 1.142 166 T CB 1.219 70.108 68.868 0.034 0.000 0.947 166 T HN 0.198 nan 8.240 nan 0.000 0.544 167 E N 2.663 122.879 120.200 0.027 0.000 2.331 167 E HA 0.266 4.616 4.350 0.000 0.000 0.272 167 E C -0.563 176.082 176.600 0.075 0.000 1.036 167 E CA -0.612 55.806 56.400 0.030 0.000 0.864 167 E CB 0.434 30.130 29.700 -0.006 0.000 1.035 167 E HN 0.335 nan 8.360 nan 0.000 0.408 168 I N 3.700 124.335 120.570 0.107 0.000 2.474 168 I HA 0.238 4.408 4.170 0.000 0.000 0.294 168 I C -0.184 175.972 176.117 0.064 0.000 1.005 168 I CA -0.964 60.422 61.300 0.144 0.000 1.113 168 I CB 1.374 39.553 38.000 0.299 0.000 1.289 168 I HN 0.539 nan 8.210 nan 0.000 0.436 169 N N 5.953 124.682 118.700 0.048 0.000 2.518 169 N HA 0.391 5.131 4.740 0.000 0.000 0.266 169 N C -0.470 175.015 175.510 -0.041 0.000 1.196 169 N CA -0.109 52.939 53.050 -0.003 0.000 0.947 169 N CB 1.408 39.898 38.487 0.005 0.000 1.098 169 N HN 0.430 nan 8.380 nan 0.000 0.450 170 L N 1.011 122.176 121.223 -0.097 0.000 2.330 170 L HA 0.626 4.967 4.340 0.000 0.000 0.271 170 L C 0.028 176.810 176.870 -0.147 0.000 1.013 170 L CA -0.963 53.784 54.840 -0.155 0.000 0.816 170 L CB 1.982 43.923 42.059 -0.196 0.000 1.287 170 L HN 0.123 nan 8.230 nan 0.000 0.435 171 V N 1.795 121.603 119.914 -0.177 0.000 3.040 171 V HA 0.527 4.647 4.120 0.000 0.000 0.312 171 V C -1.188 174.684 176.094 -0.371 0.000 1.115 171 V CA -0.246 61.908 62.300 -0.244 0.000 0.998 171 V CB 2.527 34.251 31.823 -0.165 0.000 1.042 171 V HN 0.850 nan 8.190 nan 0.000 0.433 172 Q N 1.974 121.387 119.800 -0.646 0.000 2.423 172 Q HA 0.593 4.933 4.340 0.000 0.000 0.278 172 Q C -1.829 173.561 176.000 -1.016 0.000 1.097 172 Q CA -0.745 54.553 55.803 -0.842 0.000 0.809 172 Q CB 2.799 30.845 28.738 -1.153 0.000 1.391 172 Q HN 0.890 nan 8.270 nan 0.000 0.428 173 H N -0.864 117.865 119.070 -0.570 0.000 2.797 173 H HA 0.426 4.982 4.556 0.000 0.000 0.362 173 H C -0.206 175.086 175.328 -0.059 0.000 1.183 173 H CA -0.438 55.469 56.048 -0.235 0.000 1.197 173 H CB 1.707 31.442 29.762 -0.046 0.000 1.835 173 H HN 0.688 nan 8.280 nan 0.000 0.567 174 T N -1.819 112.904 114.554 0.282 0.000 2.824 174 T HA 0.423 4.774 4.350 0.000 0.000 0.277 174 T C 1.511 176.293 174.700 0.138 0.000 0.975 174 T CA -0.253 61.971 62.100 0.207 0.000 0.966 174 T CB 0.982 69.960 68.868 0.183 0.000 1.054 174 T HN 0.650 nan 8.240 nan 0.000 0.533 175 A N 0.570 123.447 122.820 0.095 0.000 2.024 175 A HA -0.062 4.258 4.320 0.000 0.000 0.220 175 A C 2.139 179.789 177.584 0.111 0.000 1.164 175 A CA 1.084 53.180 52.037 0.099 0.000 0.643 175 A CB -0.727 18.315 19.000 0.070 0.000 0.806 175 A HN 0.712 nan 8.150 nan 0.000 0.451 176 K N -0.978 119.486 120.400 0.105 0.000 2.486 176 K HA 0.021 4.341 4.320 0.000 0.000 0.194 176 K C 1.124 177.787 176.600 0.104 0.000 1.033 176 K CA 0.618 56.960 56.287 0.091 0.000 1.004 176 K CB -0.413 32.135 32.500 0.080 0.000 0.798 176 K HN 0.638 nan 8.250 nan 0.000 0.495 177 R N 0.585 121.174 120.500 0.149 0.000 3.883 177 R HA -0.284 4.056 4.340 0.000 0.000 0.407 177 R C 0.592 176.998 176.300 0.176 0.000 0.242 177 R CA 2.348 58.520 56.100 0.119 0.000 1.306 177 R CB -1.292 29.005 30.300 -0.005 0.000 0.973 177 R HN 0.120 nan 8.270 nan 0.000 0.574 178 D N 0.536 120.980 120.400 0.073 0.000 2.309 178 D HA -0.052 4.589 4.640 0.000 0.000 0.212 178 D C 0.864 177.219 176.300 0.092 0.000 0.968 178 D CA 1.322 55.380 54.000 0.097 0.000 0.882 178 D CB -0.039 40.786 40.800 0.041 0.000 0.918 178 D HN 0.340 nan 8.370 nan 0.000 0.503 179 K N -0.071 120.377 120.400 0.081 0.000 2.410 179 K HA 0.305 4.625 4.320 0.000 0.000 0.200 179 K C 0.849 177.494 176.600 0.076 0.000 1.023 179 K CA -0.229 56.097 56.287 0.065 0.000 1.149 179 K CB 1.300 33.828 32.500 0.047 0.000 0.859 179 K HN -0.018 nan 8.250 nan 0.000 0.514 180 G N 1.715 110.581 108.800 0.110 0.000 2.949 180 G HA2 0.398 4.358 3.960 0.000 0.000 0.285 180 G HA3 0.398 4.358 3.960 0.000 0.000 0.285 180 G C -2.960 172.017 174.900 0.128 0.000 1.395 180 G CA -1.085 44.081 45.100 0.110 0.000 0.901 180 G HN -0.186 nan 8.290 nan 0.000 0.519 181 P HA 0.286 nan 4.420 nan 0.000 0.276 181 P C -1.052 176.329 177.300 0.135 0.000 1.244 181 P CA -0.167 63.005 63.100 0.118 0.000 0.801 181 P CB 1.434 33.194 31.700 0.099 0.000 1.006 182 Q N 0.611 120.428 119.800 0.028 0.000 2.274 182 Q HA 0.629 4.969 4.340 0.000 0.000 0.260 182 Q C -0.716 175.305 176.000 0.035 0.000 0.974 182 Q CA -0.532 55.145 55.803 -0.209 0.000 0.876 182 Q CB 1.544 30.096 28.738 -0.310 0.000 1.297 182 Q HN 0.498 nan 8.270 nan 0.000 0.446 183 F N -2.084 117.754 119.950 -0.187 0.000 2.686 183 F HA 0.656 5.183 4.527 0.000 0.000 0.311 183 F C -1.139 174.601 175.800 -0.100 0.000 1.128 183 F CA -1.360 56.573 58.000 -0.111 0.000 0.946 183 F CB 0.606 39.558 39.000 -0.079 0.000 1.336 183 F HN 0.378 nan 8.300 nan 0.000 0.457 184 C N 1.718 121.071 119.300 0.089 0.000 2.466 184 C HA 0.564 5.024 4.460 0.000 0.000 0.379 184 C C -2.139 172.906 174.990 0.092 0.000 1.251 184 C CA -1.101 57.915 59.018 -0.004 0.000 2.263 184 C CB 0.345 28.085 27.740 0.001 0.000 2.511 184 C HN 0.541 nan 8.230 nan 0.000 0.573 185 P HA 0.113 nan 4.420 nan 0.000 0.264 185 P C -0.208 177.178 177.300 0.143 0.000 1.183 185 P CA 0.559 63.730 63.100 0.119 0.000 0.763 185 P CB 0.423 32.056 31.700 -0.113 0.000 0.807 186 S N 1.261 117.119 115.700 0.263 0.000 2.718 186 S HA 0.487 4.957 4.470 0.000 0.000 0.300 186 S C -0.151 174.547 174.600 0.165 0.000 1.117 186 S CA -0.894 57.398 58.200 0.152 0.000 1.002 186 S CB 0.694 63.964 63.200 0.117 0.000 1.092 186 S HN 0.125 nan 8.310 nan 0.000 0.542 187 V N 0.803 120.752 119.914 0.059 0.000 2.572 187 V HA 0.207 4.327 4.120 0.000 0.000 0.291 187 V C 0.277 176.454 176.094 0.140 0.000 1.039 187 V CA -0.503 61.824 62.300 0.046 0.000 1.055 187 V CB 0.533 32.324 31.823 -0.054 0.000 0.969 187 V HN 1.046 nan 8.190 nan 0.000 0.482 188 C N 8.847 128.262 119.300 0.191 0.000 2.264 188 C HA 0.553 5.013 4.460 0.000 0.000 0.322 188 C C -2.429 172.701 174.990 0.232 0.000 1.210 188 C CA -2.222 56.894 59.018 0.162 0.000 1.539 188 C CB 0.634 28.435 27.740 0.101 0.000 2.167 188 C HN 0.743 nan 8.230 nan 0.000 0.463 189 P HA 0.298 nan 4.420 nan 0.000 0.265 189 P C -0.812 176.717 177.300 0.382 0.000 1.193 189 P CA 0.398 63.707 63.100 0.348 0.000 0.765 189 P CB 0.354 32.140 31.700 0.143 0.000 0.823 190 L N 1.639 123.190 121.223 0.547 0.000 2.465 190 L HA 0.817 5.157 4.340 0.000 0.000 0.257 190 L C -1.007 176.219 176.870 0.594 0.000 0.988 190 L CA -1.391 53.718 54.840 0.449 0.000 0.827 190 L CB 2.186 44.434 42.059 0.314 0.000 1.397 190 L HN 0.185 nan 8.230 nan 0.000 0.410 191 V N -0.803 119.257 119.914 0.243 0.000 2.732 191 V HA 0.748 4.868 4.120 0.000 0.000 0.310 191 V C -2.509 173.413 176.094 -0.287 0.000 1.053 191 V CA -2.219 60.134 62.300 0.089 0.000 0.957 191 V CB 0.911 32.694 31.823 -0.067 0.000 1.018 191 V HN 0.749 nan 8.190 nan 0.000 0.452 192 P HA 0.345 nan 4.420 nan 0.000 0.268 192 P C -0.396 176.551 177.300 -0.587 0.000 1.205 192 P CA 0.435 62.840 63.100 -1.157 0.000 0.771 192 P CB 1.032 31.864 31.700 -1.447 0.000 0.858 193 S N 2.416 117.839 115.700 -0.462 0.000 2.552 193 S HA 0.553 5.023 4.470 0.000 0.000 0.272 193 S C -3.131 171.333 174.600 -0.227 0.000 1.150 193 S CA -1.462 56.566 58.200 -0.287 0.000 0.849 193 S CB 1.220 64.284 63.200 -0.226 0.000 1.113 193 S HN 0.136 nan 8.310 nan 0.000 0.458 194 P HA 0.230 nan 4.420 nan 0.000 0.272 194 P C -0.701 176.528 177.300 -0.119 0.000 1.223 194 P CA -0.485 62.535 63.100 -0.134 0.000 0.784 194 P CB 0.254 31.887 31.700 -0.113 0.000 0.923 195 L N 5.166 126.338 121.223 -0.085 0.000 2.360 195 L HA 0.335 4.675 4.340 0.000 0.000 0.276 195 L C -2.145 174.692 176.870 -0.056 0.000 1.121 195 L CA -1.779 53.025 54.840 -0.060 0.000 0.845 195 L CB -0.564 41.476 42.059 -0.031 0.000 1.143 195 L HN 0.262 nan 8.230 nan 0.000 0.452 196 P HA 0.109 nan 4.420 nan 0.000 0.269 196 P C -0.963 176.336 177.300 -0.001 0.000 1.215 196 P CA -0.211 62.849 63.100 -0.068 0.000 0.780 196 P CB 0.342 31.974 31.700 -0.114 0.000 0.898 197 K N 0.864 121.269 120.400 0.009 0.000 2.336 197 K HA -0.050 4.270 4.320 0.000 0.000 0.262 197 K C 1.301 177.950 176.600 0.082 0.000 0.992 197 K CA 0.048 56.366 56.287 0.052 0.000 0.927 197 K CB -0.022 32.506 32.500 0.046 0.000 0.956 197 K HN 0.520 nan 8.250 nan 0.000 0.495 198 H N 1.266 120.350 119.070 0.024 0.000 2.353 198 H HA -0.240 4.316 4.556 0.000 0.000 0.298 198 H C 2.032 177.344 175.328 -0.025 0.000 1.103 198 H CA 2.249 58.312 56.048 0.024 0.000 1.293 198 H CB 0.172 29.963 29.762 0.049 0.000 1.372 198 H HN 0.605 nan 8.280 nan 0.000 0.501 199 Q N -0.183 119.602 119.800 -0.026 0.000 2.135 199 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 199 Q C 2.257 178.186 176.000 -0.119 0.000 0.981 199 Q CA 2.343 58.081 55.803 -0.108 0.000 0.856 199 Q CB -0.588 28.152 28.738 0.002 0.000 0.902 199 Q HN 0.568 nan 8.270 nan 0.000 0.425 200 T N 0.840 115.372 114.554 -0.036 0.000 2.777 200 T HA -0.068 4.282 4.350 0.000 0.000 0.266 200 T C 1.558 176.231 174.700 -0.045 0.000 1.040 200 T CA 1.130 63.247 62.100 0.027 0.000 1.141 200 T CB -0.113 68.792 68.868 0.063 0.000 0.868 200 T HN 0.192 nan 8.240 nan 0.000 0.444 201 I N 1.536 122.062 120.570 -0.075 0.000 2.226 201 I HA -0.092 4.078 4.170 0.000 0.000 0.245 201 I C 2.497 178.443 176.117 -0.284 0.000 1.100 201 I CA 1.311 62.555 61.300 -0.094 0.000 1.374 201 I CB -1.061 36.917 38.000 -0.037 0.000 1.057 201 I HN 0.242 nan 8.210 nan 0.000 0.413 202 R N 0.773 120.954 120.500 -0.531 0.000 2.080 202 R HA -0.194 4.146 4.340 0.000 0.000 0.236 202 R C 2.131 178.150 176.300 -0.468 0.000 1.137 202 R CA 1.618 57.187 56.100 -0.886 0.000 0.943 202 R CB -0.344 29.353 30.300 -1.005 0.000 0.846 202 R HN 0.499 nan 8.270 nan 0.000 0.431 203 E N 0.148 120.179 120.200 -0.282 0.000 2.153 203 E HA -0.134 4.216 4.350 0.000 0.000 0.194 203 E C 1.447 177.909 176.600 -0.231 0.000 0.988 203 E CA 1.113 57.436 56.400 -0.130 0.000 0.811 203 E CB 0.018 29.770 29.700 0.086 0.000 0.746 203 E HN 0.344 nan 8.360 nan 0.000 0.466 204 A N 0.504 123.061 122.820 -0.438 0.000 2.345 204 A HA 0.125 4.445 4.320 0.000 0.000 0.225 204 A C 1.826 179.219 177.584 -0.317 0.000 1.243 204 A CA -0.065 51.617 52.037 -0.592 0.000 0.875 204 A CB 0.143 18.658 19.000 -0.808 0.000 0.929 204 A HN 0.017 nan 8.150 nan 0.000 0.502 205 S N 0.902 116.495 115.700 -0.178 0.000 2.423 205 S HA -0.025 4.445 4.470 0.000 0.000 0.231 205 S C 0.828 175.421 174.600 -0.012 0.000 1.014 205 S CA 0.825 58.996 58.200 -0.049 0.000 0.965 205 S CB -0.056 63.229 63.200 0.142 0.000 0.785 205 S HN 0.653 nan 8.310 nan 0.000 0.495 206 N N 1.189 119.885 118.700 -0.006 0.000 2.628 206 N HA 0.214 4.954 4.740 0.000 0.000 0.299 206 N C -1.366 174.154 175.510 0.017 0.000 1.834 206 N CA 0.051 53.112 53.050 0.019 0.000 0.871 206 N CB 1.436 39.959 38.487 0.060 0.000 1.377 206 N HN 0.022 nan 8.380 nan 0.000 0.493 207 V N 0.983 120.894 119.914 -0.005 0.000 2.498 207 V HA 0.478 4.598 4.120 0.000 0.000 0.279 207 V C 1.423 177.538 176.094 0.036 0.000 1.048 207 V CA 0.204 62.524 62.300 0.034 0.000 0.967 207 V CB 1.298 33.154 31.823 0.056 0.000 0.988 207 V HN 0.513 nan 8.190 nan 0.000 0.473 208 R N 3.544 124.071 120.500 0.046 0.000 2.383 208 R HA 0.216 4.556 4.340 0.000 0.000 0.205 208 R C 0.953 177.278 176.300 0.042 0.000 0.875 208 R CA 0.413 56.535 56.100 0.037 0.000 1.039 208 R CB -0.565 29.754 30.300 0.030 0.000 1.267 208 R HN 0.694 nan 8.270 nan 0.000 0.635 209 N N 2.145 120.875 118.700 0.051 0.000 2.411 209 N HA -0.029 4.711 4.740 0.000 0.000 0.261 209 N C 0.586 176.128 175.510 0.053 0.000 1.248 209 N CA -0.131 52.947 53.050 0.047 0.000 0.885 209 N CB 0.522 39.040 38.487 0.050 0.000 1.062 209 N HN 0.192 nan 8.380 nan 0.000 0.471 210 I N 3.470 124.063 120.570 0.037 0.000 2.208 210 I HA -0.249 3.922 4.170 0.000 0.000 0.245 210 I C 2.213 178.354 176.117 0.040 0.000 1.097 210 I CA 1.319 62.640 61.300 0.035 0.000 1.363 210 I CB -1.637 36.374 38.000 0.019 0.000 1.051 210 I HN 0.559 nan 8.210 nan 0.000 0.413 211 T N 0.566 115.139 114.554 0.031 0.000 2.746 211 T HA -0.199 4.151 4.350 0.000 0.000 0.267 211 T C 2.025 176.742 174.700 0.029 0.000 1.039 211 T CA 1.434 63.547 62.100 0.022 0.000 1.142 211 T CB -0.086 68.790 68.868 0.012 0.000 0.866 211 T HN 0.294 nan 8.240 nan 0.000 0.444 212 K N 0.488 120.920 120.400 0.053 0.000 2.057 212 K HA 0.053 4.373 4.320 0.000 0.000 0.206 212 K C 2.361 179.058 176.600 0.161 0.000 1.050 212 K CA 1.026 57.362 56.287 0.082 0.000 0.935 212 K CB -0.146 32.435 32.500 0.135 0.000 0.715 212 K HN 0.303 nan 8.250 nan 0.000 0.439 213 M N 0.479 120.181 119.600 0.170 0.000 2.159 213 M HA -0.187 4.294 4.480 0.000 0.000 0.263 213 M C 1.895 178.314 176.300 0.199 0.000 1.063 213 M CA 1.620 57.052 55.300 0.219 0.000 1.110 213 M CB -0.150 32.534 32.600 0.140 0.000 1.374 213 M HN 0.058 nan 8.290 nan 0.000 0.411 214 K N 0.324 120.791 120.400 0.111 0.000 2.097 214 K HA -0.181 4.139 4.320 0.000 0.000 0.206 214 K C 1.985 178.624 176.600 0.065 0.000 1.049 214 K CA 1.162 57.500 56.287 0.085 0.000 0.933 214 K CB -0.189 32.334 32.500 0.039 0.000 0.717 214 K HN 0.242 nan 8.250 nan 0.000 0.442 215 K N 0.321 120.718 120.400 -0.006 0.000 2.103 215 K HA -0.170 4.150 4.320 0.000 0.000 0.207 215 K C 1.201 177.704 176.600 -0.161 0.000 1.048 215 K CA 1.511 57.709 56.287 -0.148 0.000 0.930 215 K CB -0.001 32.307 32.500 -0.320 0.000 0.716 215 K HN 0.194 nan 8.250 nan 0.000 0.444 216 Y N -0.217 120.168 120.300 0.141 0.000 2.457 216 Y HA 0.051 4.601 4.550 0.000 0.000 0.263 216 Y C 1.501 177.566 175.900 0.275 0.000 1.164 216 Y CA 0.128 58.352 58.100 0.207 0.000 1.274 216 Y CB 0.226 38.903 38.460 0.361 0.000 1.097 216 Y HN 0.240 nan 8.280 nan 0.000 0.523 217 D N 0.392 121.022 120.400 0.383 0.000 2.116 217 D HA -0.223 4.417 4.640 0.000 0.000 0.193 217 D C 2.231 178.740 176.300 0.348 0.000 0.998 217 D CA 2.039 56.302 54.000 0.440 0.000 0.836 217 D CB 0.040 41.045 40.800 0.342 0.000 0.951 217 D HN 0.237 nan 8.370 nan 0.000 0.449 218 S N -1.796 114.020 115.700 0.193 0.000 2.453 218 S HA -0.091 4.380 4.470 0.000 0.000 0.231 218 S C 1.944 176.534 174.600 -0.017 0.000 1.005 218 S CA 1.214 59.472 58.200 0.097 0.000 0.949 218 S CB -0.448 62.789 63.200 0.061 0.000 0.774 218 S HN 0.202 nan 8.310 nan 0.000 0.510 219 T N 1.050 115.554 114.554 -0.083 0.000 2.857 219 T HA 0.202 4.552 4.350 0.000 0.000 0.266 219 T C 0.861 175.229 174.700 -0.553 0.000 1.048 219 T CA 1.091 62.971 62.100 -0.367 0.000 1.139 219 T CB -0.339 68.196 68.868 -0.554 0.000 0.874 219 T HN 0.571 nan 8.240 nan 0.000 0.455 220 F N -1.024 118.851 119.950 -0.125 0.000 2.717 220 F HA 0.367 4.894 4.527 0.000 0.000 0.295 220 F C 0.029 175.373 175.800 -0.759 0.000 1.117 220 F CA -0.551 57.178 58.000 -0.451 0.000 1.361 220 F CB 0.501 39.153 39.000 -0.579 0.000 1.112 220 F HN 0.072 nan 8.300 nan 0.000 0.594 221 Y N -0.207 120.106 120.300 0.022 0.000 2.553 221 Y HA 0.566 5.116 4.550 0.000 0.000 0.347 221 Y C -1.042 174.699 175.900 -0.264 0.000 1.019 221 Y CA -1.627 56.372 58.100 -0.169 0.000 1.032 221 Y CB 1.828 40.091 38.460 -0.328 0.000 1.284 221 Y HN -0.344 nan 8.280 nan 0.000 0.466 222 L N 3.284 124.407 121.223 -0.167 0.000 2.325 222 L HA 0.496 4.836 4.340 0.000 0.000 0.281 222 L C -1.217 175.457 176.870 -0.327 0.000 1.004 222 L CA -0.585 54.142 54.840 -0.187 0.000 0.823 222 L CB 0.644 42.612 42.059 -0.151 0.000 1.236 222 L HN 0.590 nan 8.230 nan 0.000 0.415 223 H N 5.275 124.318 119.070 -0.045 0.000 2.787 223 H HA 0.252 4.809 4.556 0.000 0.000 0.275 223 H C 0.746 175.955 175.328 -0.199 0.000 1.183 223 H CA -0.133 55.796 56.048 -0.198 0.000 1.290 223 H CB 1.071 30.587 29.762 -0.410 0.000 1.438 223 H HN 0.702 nan 8.280 nan 0.000 0.487 224 R N 2.463 122.892 120.500 -0.120 0.000 2.127 224 R HA -0.125 4.215 4.340 0.000 0.000 0.238 224 R C 1.005 177.343 176.300 0.064 0.000 1.134 224 R CA 1.681 57.691 56.100 -0.151 0.000 0.975 224 R CB 0.210 30.300 30.300 -0.350 0.000 0.865 224 R HN 0.583 nan 8.270 nan 0.000 0.447 225 D N -1.248 119.178 120.400 0.043 0.000 2.378 225 D HA -0.171 4.470 4.640 0.000 0.000 0.222 225 D C 0.638 177.075 176.300 0.227 0.000 0.980 225 D CA 1.106 55.214 54.000 0.181 0.000 0.907 225 D CB -0.399 40.439 40.800 0.063 0.000 0.899 225 D HN 0.582 nan 8.370 nan 0.000 0.527 226 H N -0.181 118.981 119.070 0.154 0.000 2.586 226 H HA 0.188 4.744 4.556 0.000 0.000 0.273 226 H C 0.909 176.318 175.328 0.134 0.000 0.997 226 H CA -0.449 55.661 56.048 0.103 0.000 1.177 226 H CB 1.093 30.911 29.762 0.093 0.000 1.471 226 H HN 0.049 nan 8.280 nan 0.000 0.538 227 V N -0.369 119.735 119.914 0.317 0.000 3.083 227 V HA 0.126 4.246 4.120 0.000 0.000 0.306 227 V C 0.572 176.886 176.094 0.367 0.000 1.077 227 V CA -1.115 61.382 62.300 0.328 0.000 1.073 227 V CB 1.325 33.332 31.823 0.307 0.000 1.081 227 V HN 0.175 nan 8.190 nan 0.000 0.474 228 N N 1.741 120.658 118.700 0.363 0.000 2.402 228 N HA 0.162 4.902 4.740 0.000 0.000 0.252 228 N C 0.341 176.149 175.510 0.496 0.000 1.118 228 N CA -0.081 53.151 53.050 0.304 0.000 0.945 228 N CB 0.022 38.635 38.487 0.210 0.000 1.147 228 N HN 0.763 nan 8.380 nan 0.000 0.495 229 Y N 1.986 122.403 120.300 0.195 0.000 2.315 229 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 229 Y C 1.664 177.625 175.900 0.103 0.000 1.154 229 Y CA 0.851 59.021 58.100 0.117 0.000 1.229 229 Y CB -0.207 38.239 38.460 -0.023 0.000 0.980 229 Y HN 0.636 nan 8.280 nan 0.000 0.540 230 E N -0.056 120.290 120.200 0.243 0.000 2.338 230 E HA -0.172 4.178 4.350 0.000 0.000 0.197 230 E C 1.445 178.099 176.600 0.091 0.000 1.007 230 E CA 0.803 57.279 56.400 0.126 0.000 0.849 230 E CB -0.144 29.604 29.700 0.081 0.000 0.774 230 E HN 0.605 nan 8.360 nan 0.000 0.506 231 E N -0.384 119.889 120.200 0.123 0.000 2.502 231 E HA -0.033 4.317 4.350 0.000 0.000 0.194 231 E C -0.532 175.898 176.600 -0.283 0.000 1.062 231 E CA 0.289 56.641 56.400 -0.080 0.000 0.867 231 E CB 0.258 29.864 29.700 -0.156 0.000 0.888 231 E HN 0.207 nan 8.360 nan 0.000 0.510 232 Y N -0.261 120.053 120.300 0.023 0.000 2.446 232 Y HA 0.468 5.018 4.550 0.000 0.000 0.345 232 Y C 0.819 176.675 175.900 -0.072 0.000 0.984 232 Y CA -1.057 57.045 58.100 0.004 0.000 1.058 232 Y CB 1.690 40.169 38.460 0.033 0.000 1.220 232 Y HN -0.182 nan 8.280 nan 0.000 0.455 233 G N 0.706 109.563 108.800 0.096 0.000 2.476 233 G HA2 0.324 4.284 3.960 0.000 0.000 0.269 233 G HA3 0.324 4.284 3.960 0.000 0.000 0.269 233 G C 0.675 175.590 174.900 0.025 0.000 1.195 233 G CA -0.553 44.570 45.100 0.038 0.000 0.843 233 G HN 0.627 nan 8.290 nan 0.000 0.545 234 V N 0.824 120.729 119.914 -0.014 0.000 2.469 234 V HA -0.144 3.977 4.120 0.000 0.000 0.251 234 V C 2.128 178.248 176.094 0.043 0.000 1.064 234 V CA 2.192 64.480 62.300 -0.021 0.000 1.066 234 V CB -0.245 31.567 31.823 -0.019 0.000 0.667 234 V HN 0.684 nan 8.190 nan 0.000 0.461 235 D N -0.174 120.259 120.400 0.056 0.000 2.340 235 D HA 0.051 4.691 4.640 0.000 0.000 0.220 235 D C 1.073 177.434 176.300 0.102 0.000 1.039 235 D CA 0.271 54.310 54.000 0.066 0.000 0.866 235 D CB -0.071 40.753 40.800 0.040 0.000 0.913 235 D HN 0.578 nan 8.370 nan 0.000 0.523 236 S N -0.197 115.600 115.700 0.161 0.000 2.568 236 S HA -0.029 4.441 4.470 0.000 0.000 0.282 236 S C 1.427 176.167 174.600 0.232 0.000 1.338 236 S CA -0.665 57.667 58.200 0.221 0.000 1.045 236 S CB 1.330 64.760 63.200 0.383 0.000 0.873 236 S HN 0.120 nan 8.310 nan 0.000 0.516 237 L N 2.626 123.974 121.223 0.208 0.000 2.042 237 L HA -0.054 4.286 4.340 0.000 0.000 0.210 237 L C 2.152 179.199 176.870 0.294 0.000 1.076 237 L CA 1.757 56.745 54.840 0.247 0.000 0.749 237 L CB -1.056 41.147 42.059 0.241 0.000 0.893 237 L HN 0.836 nan 8.230 nan 0.000 0.432 238 L N -0.945 120.387 121.223 0.182 0.000 2.043 238 L HA -0.207 4.133 4.340 0.000 0.000 0.212 238 L C 1.918 178.623 176.870 -0.276 0.000 1.075 238 L CA 1.898 56.679 54.840 -0.099 0.000 0.752 238 L CB -0.816 41.049 42.059 -0.323 0.000 0.891 238 L HN 0.269 nan 8.230 nan 0.000 0.432 239 F N -0.934 119.019 119.950 0.005 0.000 2.811 239 F HA 0.057 4.584 4.527 0.000 0.000 0.301 239 F C 2.102 177.920 175.800 0.031 0.000 1.151 239 F CA 0.640 58.614 58.000 -0.043 0.000 1.412 239 F CB -0.424 38.503 39.000 -0.121 0.000 1.113 239 F HN 0.256 nan 8.300 nan 0.000 0.579 240 S N -2.565 113.236 115.700 0.168 0.000 2.539 240 S HA 0.123 4.593 4.470 0.000 0.000 0.221 240 S C 0.196 174.846 174.600 0.083 0.000 0.987 240 S CA -0.350 57.926 58.200 0.126 0.000 0.929 240 S CB -0.694 62.573 63.200 0.111 0.000 0.832 240 S HN 0.111 nan 8.310 nan 0.000 0.492 241 Y N 3.679 123.946 120.300 -0.055 0.000 2.578 241 Y HA 0.209 4.759 4.550 0.000 0.000 0.339 241 Y C -0.912 174.829 175.900 -0.265 0.000 1.231 241 Y CA -1.347 56.628 58.100 -0.208 0.000 1.461 241 Y CB 0.305 38.647 38.460 -0.196 0.000 1.323 241 Y HN 0.093 nan 8.280 nan 0.000 0.590 242 P HA -0.050 nan 4.420 nan 0.000 0.227 242 P C -0.417 176.817 177.300 -0.110 0.000 1.161 242 P CA 1.277 64.243 63.100 -0.223 0.000 0.788 242 P CB 0.841 32.343 31.700 -0.331 0.000 0.822 243 E N -0.556 119.588 120.200 -0.092 0.000 2.393 243 E HA 0.146 4.496 4.350 0.000 0.000 0.273 243 E C 0.173 176.736 176.600 -0.061 0.000 0.918 243 E CA -0.628 55.738 56.400 -0.057 0.000 0.773 243 E CB 1.258 30.930 29.700 -0.046 0.000 1.275 243 E HN -0.218 nan 8.360 nan 0.000 0.451 244 D N 0.394 120.762 120.400 -0.052 0.000 2.144 244 D HA -0.097 4.543 4.640 0.000 0.000 0.199 244 D C 0.613 176.868 176.300 -0.075 0.000 0.984 244 D CA 1.176 55.134 54.000 -0.069 0.000 0.834 244 D CB 0.167 40.951 40.800 -0.027 0.000 0.955 244 D HN 0.140 nan 8.370 nan 0.000 0.465 245 S N 0.158 115.834 115.700 -0.039 0.000 2.416 245 S HA 0.366 4.836 4.470 0.000 0.000 0.287 245 S C -0.184 174.403 174.600 -0.023 0.000 1.139 245 S CA -0.519 57.654 58.200 -0.045 0.000 1.058 245 S CB -0.267 62.919 63.200 -0.024 0.000 0.967 245 S HN -0.012 nan 8.310 nan 0.000 0.495 246 I N 4.924 125.458 120.570 -0.060 0.000 2.406 246 I HA 0.292 4.462 4.170 0.000 0.000 0.290 246 I C 0.282 176.402 176.117 0.006 0.000 0.999 246 I CA -0.675 60.604 61.300 -0.035 0.000 1.124 246 I CB 1.799 39.688 38.000 -0.185 0.000 1.289 246 I HN 0.507 nan 8.210 nan 0.000 0.441 247 Q N 5.204 125.029 119.800 0.040 0.000 2.352 247 Q HA 0.160 4.500 4.340 0.000 0.000 0.260 247 Q C 0.343 176.305 176.000 -0.064 0.000 0.976 247 Q CA 0.062 55.828 55.803 -0.060 0.000 0.881 247 Q CB 1.460 30.165 28.738 -0.055 0.000 1.235 247 Q HN 0.515 nan 8.270 nan 0.000 0.419 248 K N 0.409 120.730 120.400 -0.132 0.000 2.352 248 K HA 0.155 4.475 4.320 0.000 0.000 0.194 248 K C -0.321 176.231 176.600 -0.079 0.000 1.038 248 K CA 0.268 56.486 56.287 -0.115 0.000 1.023 248 K CB 0.885 33.286 32.500 -0.165 0.000 0.840 248 K HN 0.255 nan 8.250 nan 0.000 0.519 249 V N 1.055 120.938 119.914 -0.052 0.000 2.686 249 V HA 0.388 4.508 4.120 0.000 0.000 0.306 249 V C -0.969 175.116 176.094 -0.015 0.000 1.065 249 V CA -1.367 60.936 62.300 0.005 0.000 0.894 249 V CB 1.645 33.524 31.823 0.093 0.000 1.004 249 V HN 0.071 nan 8.190 nan 0.000 0.424 250 A N 5.169 127.988 122.820 -0.001 0.000 2.350 250 A HA 0.655 4.975 4.320 0.000 0.000 0.293 250 A C 0.193 177.678 177.584 -0.165 0.000 1.231 250 A CA -0.248 51.728 52.037 -0.101 0.000 0.883 250 A CB 0.011 19.044 19.000 0.054 0.000 1.133 250 A HN 0.782 nan 8.150 nan 0.000 0.533 251 R N 2.355 122.660 120.500 -0.325 0.000 2.337 251 R HA 0.342 4.682 4.340 0.000 0.000 0.319 251 R C -1.782 174.303 176.300 -0.359 0.000 0.954 251 R CA -0.199 55.767 56.100 -0.224 0.000 0.840 251 R CB 1.232 31.408 30.300 -0.208 0.000 1.164 251 R HN 0.760 nan 8.270 nan 0.000 0.472 252 Y N 1.900 122.198 120.300 -0.003 0.000 2.491 252 Y HA 0.251 4.801 4.550 0.000 0.000 0.334 252 Y C 0.301 176.150 175.900 -0.085 0.000 0.969 252 Y CA -0.533 57.545 58.100 -0.038 0.000 1.241 252 Y CB 1.119 39.563 38.460 -0.026 0.000 1.105 252 Y HN 0.351 nan 8.280 nan 0.000 0.503 253 E N 2.212 122.392 120.200 -0.033 0.000 2.235 253 E HA 0.558 4.908 4.350 0.000 0.000 0.265 253 E C -0.300 176.119 176.600 -0.302 0.000 0.940 253 E CA -1.190 55.140 56.400 -0.116 0.000 0.819 253 E CB 1.315 30.962 29.700 -0.088 0.000 1.206 253 E HN 0.480 nan 8.360 nan 0.000 0.409 254 R N -0.880 119.319 120.500 -0.501 0.000 3.531 254 R HA -0.142 4.198 4.340 0.000 0.000 0.280 254 R C -0.733 175.143 176.300 -0.706 0.000 1.130 254 R CA 0.045 55.491 56.100 -1.091 0.000 0.757 254 R CB -2.363 27.284 30.300 -1.088 0.000 1.218 254 R HN 0.200 nan 8.270 nan 0.000 0.454 255 V N 0.661 120.197 119.914 -0.629 0.000 2.567 255 V HA 0.323 4.444 4.120 0.000 0.000 0.289 255 V C 0.618 176.344 176.094 -0.614 0.000 1.049 255 V CA -0.265 61.573 62.300 -0.769 0.000 0.969 255 V CB 1.855 32.873 31.823 -1.342 0.000 0.995 255 V HN 0.206 nan 8.190 nan 0.000 0.471 256 Q N 1.375 121.013 119.800 -0.271 0.000 2.456 256 Q HA 0.555 4.895 4.340 0.000 0.000 0.283 256 Q C -1.484 174.582 176.000 0.109 0.000 1.084 256 Q CA -0.775 55.086 55.803 0.098 0.000 0.801 256 Q CB 2.742 31.589 28.738 0.181 0.000 1.434 256 Q HN 0.596 nan 8.270 nan 0.000 0.419 257 F N 1.215 121.276 119.950 0.185 0.000 2.459 257 F HA 0.281 4.809 4.527 0.000 0.000 0.346 257 F C 0.932 176.747 175.800 0.025 0.000 1.128 257 F CA -0.156 57.883 58.000 0.066 0.000 1.268 257 F CB 0.469 39.429 39.000 -0.066 0.000 1.161 257 F HN 0.568 nan 8.300 nan 0.000 0.583 258 A N 1.695 124.603 122.820 0.146 0.000 2.587 258 A HA 0.132 4.452 4.320 0.000 0.000 0.233 258 A C 1.337 178.982 177.584 0.102 0.000 1.049 258 A CA 0.327 52.418 52.037 0.091 0.000 0.754 258 A CB -0.255 18.786 19.000 0.067 0.000 0.977 258 A HN 0.973 nan 8.150 nan 0.000 0.509 259 S N 1.136 116.885 115.700 0.083 0.000 2.469 259 S HA -0.150 4.320 4.470 0.000 0.000 0.238 259 S C 1.450 176.086 174.600 0.060 0.000 0.998 259 S CA 1.354 59.599 58.200 0.075 0.000 0.957 259 S CB -0.538 62.703 63.200 0.070 0.000 0.764 259 S HN 1.571 nan 8.310 nan 0.000 0.514 260 S N 1.439 117.174 115.700 0.058 0.000 2.605 260 S HA 0.297 4.767 4.470 0.000 0.000 0.217 260 S C 0.643 175.279 174.600 0.060 0.000 0.958 260 S CA -0.619 57.612 58.200 0.052 0.000 0.919 260 S CB -1.063 62.165 63.200 0.047 0.000 0.780 260 S HN 0.746 nan 8.310 nan 0.000 0.507 261 I N 0.351 120.961 120.570 0.067 0.000 2.648 261 I HA 0.418 4.588 4.170 0.000 0.000 0.284 261 I C 0.168 176.330 176.117 0.074 0.000 1.153 261 I CA -0.389 60.959 61.300 0.079 0.000 1.426 261 I CB 0.835 38.862 38.000 0.046 0.000 1.381 261 I HN 0.048 nan 8.210 nan 0.000 0.571 262 S N 4.542 120.311 115.700 0.116 0.000 2.475 262 S HA 0.352 4.822 4.470 0.000 0.000 0.281 262 S C 0.796 175.500 174.600 0.172 0.000 1.198 262 S CA -0.481 57.780 58.200 0.102 0.000 1.063 262 S CB 1.319 64.567 63.200 0.081 0.000 0.972 262 S HN 0.738 nan 8.310 nan 0.000 0.486 263 V N 2.535 122.521 119.914 0.120 0.000 3.650 263 V HA 0.483 4.603 4.120 0.000 0.000 0.271 263 V C 0.342 176.498 176.094 0.105 0.000 1.281 263 V CA 0.330 62.735 62.300 0.176 0.000 1.120 263 V CB -0.713 31.142 31.823 0.054 0.000 0.856 263 V HN 0.630 nan 8.190 nan 0.000 0.443 264 K N 0.935 121.363 120.400 0.046 0.000 2.267 264 K HA 0.577 4.897 4.320 0.000 0.000 0.246 264 K C -0.611 175.980 176.600 -0.016 0.000 0.954 264 K CA -0.786 55.502 56.287 0.001 0.000 0.824 264 K CB 2.443 34.938 32.500 -0.007 0.000 1.167 264 K HN 0.195 nan 8.250 nan 0.000 0.431 265 K N 1.315 121.686 120.400 -0.048 0.000 2.107 265 K HA 0.122 4.443 4.320 0.000 0.000 0.251 265 K C -1.856 174.722 176.600 -0.037 0.000 1.012 265 K CA -1.730 54.524 56.287 -0.055 0.000 0.920 265 K CB 0.327 32.776 32.500 -0.085 0.000 1.033 265 K HN 0.195 nan 8.250 nan 0.000 0.478 266 P HA -0.212 nan 4.420 nan 0.000 0.217 266 P C 0.951 178.235 177.300 -0.026 0.000 1.148 266 P CA 1.355 64.441 63.100 -0.024 0.000 0.828 266 P CB 0.117 31.804 31.700 -0.022 0.000 0.783 267 S N -2.108 113.571 115.700 -0.035 0.000 2.555 267 S HA -0.111 4.359 4.470 0.000 0.000 0.230 267 S C 1.104 175.685 174.600 -0.032 0.000 0.978 267 S CA 0.477 58.656 58.200 -0.035 0.000 0.934 267 S CB -0.680 62.493 63.200 -0.044 0.000 0.766 267 S HN 0.054 nan 8.310 nan 0.000 0.533 268 Q N -1.340 118.441 119.800 -0.032 0.000 2.340 268 Q HA -0.140 4.200 4.340 0.000 0.000 0.174 268 Q C -0.477 175.503 176.000 -0.034 0.000 0.585 268 Q CA 1.175 56.962 55.803 -0.028 0.000 1.358 268 Q CB -1.520 27.205 28.738 -0.022 0.000 1.286 268 Q HN 0.670 nan 8.270 nan 0.000 0.940 269 Q N 1.250 121.022 119.800 -0.048 0.000 2.474 269 Q HA 0.160 4.500 4.340 0.000 0.000 0.256 269 Q C 0.480 176.444 176.000 -0.061 0.000 1.048 269 Q CA 0.118 55.886 55.803 -0.059 0.000 0.922 269 Q CB 0.297 28.982 28.738 -0.089 0.000 1.288 269 Q HN 0.176 nan 8.270 nan 0.000 0.484 270 N N 1.650 120.323 118.700 -0.045 0.000 2.520 270 N HA 0.058 4.798 4.740 0.000 0.000 0.273 270 N C -0.144 175.317 175.510 -0.082 0.000 1.155 270 N CA 0.122 53.162 53.050 -0.017 0.000 0.967 270 N CB 0.772 39.292 38.487 0.056 0.000 1.092 270 N HN 0.180 nan 8.380 nan 0.000 0.457 271 K N 1.164 121.509 120.400 -0.092 0.000 2.258 271 K HA 0.115 4.435 4.320 0.000 0.000 0.264 271 K C -0.213 176.256 176.600 -0.218 0.000 1.007 271 K CA 0.054 56.172 56.287 -0.282 0.000 0.941 271 K CB 0.491 32.731 32.500 -0.433 0.000 0.966 271 K HN 0.500 nan 8.250 nan 0.000 0.480 272 H N 1.730 120.519 119.070 -0.470 0.000 2.476 272 H HA 0.244 4.801 4.556 0.000 0.000 0.328 272 H C -0.772 174.253 175.328 -0.506 0.000 1.073 272 H CA -0.789 55.062 56.048 -0.328 0.000 1.229 272 H CB 0.777 30.440 29.762 -0.165 0.000 1.432 272 H HN 0.313 nan 8.280 nan 0.000 0.477 273 F N 0.668 120.671 119.950 0.087 0.000 2.557 273 F HA 0.454 4.981 4.527 0.000 0.000 0.336 273 F C 0.456 176.294 175.800 0.063 0.000 1.058 273 F CA -0.715 57.340 58.000 0.091 0.000 0.988 273 F CB 2.116 41.157 39.000 0.069 0.000 1.275 273 F HN 0.325 nan 8.300 nan 0.000 0.488 274 S N 0.965 116.860 115.700 0.324 0.000 2.536 274 S HA 0.688 5.158 4.470 0.000 0.000 0.271 274 S C -1.560 173.175 174.600 0.225 0.000 1.134 274 S CA -0.645 57.642 58.200 0.145 0.000 0.897 274 S CB 0.876 64.136 63.200 0.100 0.000 1.094 274 S HN 0.563 nan 8.310 nan 0.000 0.473 275 L N 5.097 126.321 121.223 0.001 0.000 2.295 275 L HA 0.572 4.912 4.340 0.000 0.000 0.285 275 L C -0.009 176.925 176.870 0.106 0.000 1.035 275 L CA -0.619 54.256 54.840 0.058 0.000 0.806 275 L CB 1.127 43.123 42.059 -0.105 0.000 1.214 275 L HN 0.664 nan 8.230 nan 0.000 0.426 276 H N 2.484 121.604 119.070 0.084 0.000 2.524 276 H HA 0.519 5.076 4.556 0.000 0.000 0.353 276 H C -1.021 174.350 175.328 0.071 0.000 1.136 276 H CA -0.790 55.325 56.048 0.112 0.000 1.193 276 H CB 2.810 32.614 29.762 0.070 0.000 1.558 276 H HN 0.224 nan 8.280 nan 0.000 0.515 277 V N 5.108 125.108 119.914 0.145 0.000 2.487 277 V HA 0.321 4.441 4.120 0.000 0.000 0.298 277 V C -0.026 176.084 176.094 0.025 0.000 1.028 277 V CA -0.541 61.769 62.300 0.017 0.000 0.860 277 V CB 1.599 33.348 31.823 -0.124 0.000 0.991 277 V HN 0.540 nan 8.190 nan 0.000 0.427 278 I N 5.491 126.057 120.570 -0.007 0.000 2.436 278 I HA 0.438 4.608 4.170 0.000 0.000 0.289 278 I C -0.788 175.339 176.117 0.018 0.000 1.010 278 I CA -0.727 60.540 61.300 -0.055 0.000 1.098 278 I CB 1.956 39.803 38.000 -0.256 0.000 1.266 278 I HN 0.414 nan 8.210 nan 0.000 0.434 279 L N 6.273 127.463 121.223 -0.055 0.000 2.275 279 L HA 0.855 5.195 4.340 0.000 0.000 0.288 279 L C 0.090 176.781 176.870 -0.298 0.000 1.046 279 L CA 0.396 55.161 54.840 -0.126 0.000 0.805 279 L CB 1.110 43.053 42.059 -0.193 0.000 1.193 279 L HN 0.667 nan 8.230 nan 0.000 0.426 280 G N 3.226 111.701 108.800 -0.542 0.000 2.658 280 G HA2 0.779 4.739 3.960 0.000 0.000 0.292 280 G HA3 0.779 4.739 3.960 0.000 0.000 0.292 280 G C -1.839 172.637 174.900 -0.707 0.000 1.320 280 G CA -0.401 44.051 45.100 -1.081 0.000 0.933 280 G HN 0.905 nan 8.290 nan 0.000 0.476 281 A N 0.077 122.498 122.820 -0.665 0.000 2.303 281 A HA 0.678 4.998 4.320 0.000 0.000 0.320 281 A C -0.384 176.841 177.584 -0.598 0.000 1.192 281 A CA -0.481 51.170 52.037 -0.642 0.000 0.821 281 A CB 1.391 20.070 19.000 -0.534 0.000 1.188 281 A HN 0.902 nan 8.150 nan 0.000 0.492 282 V N 3.732 123.230 119.914 -0.693 0.000 2.461 282 V HA 0.479 4.599 4.120 0.000 0.000 0.275 282 V C 0.365 176.163 176.094 -0.493 0.000 1.047 282 V CA -0.054 61.875 62.300 -0.618 0.000 0.955 282 V CB 0.848 32.035 31.823 -1.060 0.000 0.988 282 V HN 0.977 nan 8.190 nan 0.000 0.471 283 V N 1.365 121.098 119.914 -0.303 0.000 3.102 283 V HA 0.649 4.769 4.120 0.000 0.000 0.312 283 V C -0.461 175.543 176.094 -0.151 0.000 1.135 283 V CA -0.979 61.189 62.300 -0.219 0.000 1.022 283 V CB 2.155 33.861 31.823 -0.195 0.000 1.056 283 V HN 0.704 nan 8.190 nan 0.000 0.436 284 D N 2.352 122.684 120.400 -0.114 0.000 2.390 284 D HA 0.326 4.966 4.640 0.000 0.000 0.249 284 D C -1.619 174.628 176.300 -0.088 0.000 1.144 284 D CA -1.279 52.674 54.000 -0.079 0.000 0.880 284 D CB 2.072 42.838 40.800 -0.057 0.000 1.182 284 D HN 0.463 nan 8.370 nan 0.000 0.451 285 P HA -0.070 nan 4.420 nan 0.000 0.216 285 P C 0.303 177.555 177.300 -0.079 0.000 1.150 285 P CA 1.240 64.288 63.100 -0.085 0.000 0.837 285 P CB -0.228 31.441 31.700 -0.051 0.000 0.786 295 I N -2.774 117.838 120.570 0.069 0.000 2.969 295 I HA 0.767 4.937 4.170 0.000 0.000 0.307 295 I C -2.752 173.409 176.117 0.074 0.000 1.149 295 I CA -3.106 58.234 61.300 0.067 0.000 1.008 295 I CB 1.842 39.876 38.000 0.056 0.000 1.232 295 I HN -0.186 nan 8.210 nan 0.000 0.435 296 P HA 0.238 nan 4.420 nan 0.000 0.267 296 P C -1.618 175.492 177.300 -0.318 0.000 1.205 296 P CA 0.562 63.469 63.100 -0.322 0.000 0.765 296 P CB -0.039 31.325 31.700 -0.560 0.000 0.828 297 Y N -0.530 119.499 120.300 -0.452 0.000 2.620 297 Y HA 0.541 5.091 4.550 0.000 0.000 0.331 297 Y C -1.547 174.303 175.900 -0.083 0.000 1.173 297 Y CA -1.287 56.703 58.100 -0.183 0.000 1.076 297 Y CB 0.883 39.301 38.460 -0.070 0.000 1.336 297 Y HN 0.126 nan 8.280 nan 0.000 0.459 298 D N 1.795 122.274 120.400 0.131 0.000 2.272 298 D HA 0.298 4.938 4.640 0.000 0.000 0.247 298 D C -0.914 175.563 176.300 0.295 0.000 0.990 298 D CA -0.596 53.446 54.000 0.069 0.000 0.931 298 D CB 1.833 42.735 40.800 0.170 0.000 1.195 298 D HN 0.688 nan 8.370 nan 0.000 0.477 299 E N 0.231 120.533 120.200 0.170 0.000 2.331 299 E HA 0.382 4.732 4.350 0.000 0.000 0.272 299 E C -0.675 175.987 176.600 0.102 0.000 1.036 299 E CA -0.610 55.896 56.400 0.178 0.000 0.864 299 E CB 1.314 31.089 29.700 0.125 0.000 1.035 299 E HN 0.066 nan 8.360 nan 0.000 0.408 300 L N 1.765 123.046 121.223 0.098 0.000 2.381 300 L HA 0.401 4.741 4.340 0.000 0.000 0.274 300 L C -0.813 176.090 176.870 0.055 0.000 0.988 300 L CA -0.459 54.421 54.840 0.067 0.000 0.824 300 L CB 1.638 43.754 42.059 0.095 0.000 1.263 300 L HN 0.591 nan 8.230 nan 0.000 0.410 301 A N 5.164 128.008 122.820 0.040 0.000 2.897 301 A HA 0.266 4.586 4.320 0.000 0.000 0.287 301 A C 0.384 177.995 177.584 0.045 0.000 1.748 301 A CA -0.176 51.882 52.037 0.035 0.000 1.397 301 A CB -1.160 17.854 19.000 0.023 0.000 1.049 301 A HN 0.748 nan 8.150 nan 0.000 0.592 302 L N 2.023 123.277 121.223 0.052 0.000 2.347 302 L HA 0.222 4.562 4.340 0.000 0.000 0.249 302 L C 1.851 178.752 176.870 0.052 0.000 1.260 302 L CA 2.040 56.919 54.840 0.065 0.000 0.815 302 L CB 0.362 42.453 42.059 0.053 0.000 1.096 302 L HN 0.607 nan 8.230 nan 0.000 0.604 303 K N 0.012 120.446 120.400 0.057 0.000 2.348 303 K HA 0.194 4.515 4.320 0.000 0.000 0.194 303 K C 1.504 178.120 176.600 0.027 0.000 1.052 303 K CA 0.935 57.242 56.287 0.034 0.000 1.004 303 K CB -1.789 30.727 32.500 0.026 0.000 0.873 303 K HN 0.813 nan 8.250 nan 0.000 0.523 304 N N 0.485 119.205 118.700 0.032 0.000 2.521 304 N HA 0.270 5.010 4.740 0.000 0.000 0.188 304 N C 1.852 177.373 175.510 0.018 0.000 1.146 304 N CA 1.210 54.274 53.050 0.023 0.000 0.893 304 N CB -0.390 38.110 38.487 0.022 0.000 0.975 304 N HN 1.277 nan 8.380 nan 0.000 0.451 305 G N -1.136 107.675 108.800 0.020 0.000 2.176 305 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 305 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 305 G C 0.562 175.471 174.900 0.015 0.000 0.979 305 G CA 1.166 46.275 45.100 0.016 0.000 0.641 305 G HN 1.593 nan 8.290 nan 0.000 0.530 306 S N -1.143 114.566 115.700 0.017 0.000 2.719 306 S HA 0.780 5.250 4.470 0.000 0.000 0.285 306 S C 0.396 175.007 174.600 0.018 0.000 1.137 306 S CA 0.532 58.739 58.200 0.013 0.000 1.012 306 S CB 1.576 64.781 63.200 0.007 0.000 1.134 306 S HN 1.490 nan 8.310 nan 0.000 0.544 307 K N 0.565 120.973 120.400 0.014 0.000 2.265 307 K HA 0.575 4.895 4.320 0.000 0.000 0.242 307 K C 0.635 177.246 176.600 0.018 0.000 1.137 307 K CA -0.330 55.970 56.287 0.022 0.000 1.082 307 K CB -0.440 32.075 32.500 0.024 0.000 1.731 307 K HN 0.994 nan 8.250 nan 0.000 0.392 308 G N 0.433 109.247 108.800 0.022 0.000 2.794 308 G HA2 0.357 4.317 3.960 0.000 0.000 0.249 308 G HA3 0.357 4.317 3.960 0.000 0.000 0.249 308 G C 0.136 175.050 174.900 0.023 0.000 1.236 308 G CA -0.280 44.824 45.100 0.007 0.000 0.880 308 G HN 0.719 nan 8.290 nan 0.000 0.586 309 M N 0.250 119.845 119.600 -0.009 0.000 2.204 309 M HA 0.447 4.927 4.480 0.000 0.000 0.293 309 M C -1.508 174.833 176.300 0.067 0.000 0.994 309 M CA -0.724 54.595 55.300 0.033 0.000 0.925 309 M CB 1.757 34.268 32.600 -0.150 0.000 1.577 309 M HN 0.425 nan 8.290 nan 0.000 0.439 310 F N 6.644 126.618 119.950 0.040 0.000 2.377 310 F HA 0.514 5.041 4.527 0.000 0.000 0.360 310 F C -1.118 174.758 175.800 0.127 0.000 1.147 310 F CA -0.538 57.470 58.000 0.013 0.000 1.170 310 F CB 0.477 39.498 39.000 0.036 0.000 1.339 310 F HN 0.231 nan 8.300 nan 0.000 0.552 311 V N 6.837 126.644 119.914 -0.178 0.000 2.461 311 V HA 0.033 4.153 4.120 0.000 0.000 0.275 311 V C -0.194 175.802 176.094 -0.163 0.000 1.047 311 V CA -0.588 61.667 62.300 -0.074 0.000 0.955 311 V CB -0.049 31.702 31.823 -0.120 0.000 0.988 311 V HN 0.404 nan 8.190 nan 0.000 0.471 312 Y N 5.149 125.269 120.300 -0.299 0.000 2.511 312 Y HA 0.195 4.745 4.550 0.000 0.000 0.332 312 Y C 0.969 176.754 175.900 -0.190 0.000 1.177 312 Y CA -0.398 57.473 58.100 -0.381 0.000 1.422 312 Y CB 0.370 38.389 38.460 -0.735 0.000 1.271 312 Y HN 0.480 nan 8.280 nan 0.000 0.550 313 L N 0.614 121.841 121.223 0.006 0.000 2.526 313 L HA 0.265 4.605 4.340 0.000 0.000 0.210 313 L C 0.302 177.325 176.870 0.255 0.000 1.048 313 L CA 0.241 55.150 54.840 0.116 0.000 0.852 313 L CB 0.449 42.510 42.059 0.004 0.000 1.128 313 L HN 0.503 nan 8.230 nan 0.000 0.482 314 Q N 0.107 120.039 119.800 0.221 0.000 2.426 314 Q HA 0.330 4.670 4.340 0.000 0.000 0.278 314 Q C -1.691 174.441 176.000 0.220 0.000 1.007 314 Q CA -0.469 55.471 55.803 0.229 0.000 0.850 314 Q CB 3.047 31.835 28.738 0.084 0.000 1.427 314 Q HN 0.082 nan 8.270 nan 0.000 0.391 315 E N 3.412 123.764 120.200 0.254 0.000 2.292 315 E HA 0.542 4.892 4.350 0.000 0.000 0.272 315 E C -1.508 175.175 176.600 0.138 0.000 0.881 315 E CA -0.422 56.109 56.400 0.219 0.000 0.754 315 E CB 1.744 31.684 29.700 0.399 0.000 1.201 315 E HN 0.611 nan 8.360 nan 0.000 0.425 316 M N 2.986 122.646 119.600 0.100 0.000 2.662 316 M HA 0.500 4.980 4.480 0.000 0.000 0.310 316 M C -0.845 175.498 176.300 0.072 0.000 1.204 316 M CA -0.857 54.496 55.300 0.088 0.000 0.891 316 M CB 2.419 35.072 32.600 0.089 0.000 1.732 316 M HN 0.479 nan 8.290 nan 0.000 0.467 317 K N -0.441 119.959 120.400 -0.001 0.000 2.533 317 K HA 0.689 5.009 4.320 0.000 0.000 0.272 317 K C -0.909 175.462 176.600 -0.382 0.000 0.985 317 K CA -0.860 55.248 56.287 -0.298 0.000 0.876 317 K CB 1.774 33.822 32.500 -0.752 0.000 1.452 317 K HN 0.705 nan 8.250 nan 0.000 0.439 318 T N -0.935 113.225 114.554 -0.656 0.000 2.874 318 T HA 0.443 4.793 4.350 0.000 0.000 0.281 318 T C -2.079 172.340 174.700 -0.467 0.000 0.994 318 T CA -1.547 60.065 62.100 -0.812 0.000 1.015 318 T CB 0.776 69.077 68.868 -0.946 0.000 1.028 318 T HN 0.477 nan 8.240 nan 0.000 0.523 319 P HA 0.275 nan 4.420 nan 0.000 0.275 319 P C -2.697 174.470 177.300 -0.223 0.000 1.270 319 P CA -1.544 61.409 63.100 -0.246 0.000 0.791 319 P CB -1.230 30.360 31.700 -0.184 0.000 1.089 320 P HA 0.119 nan 4.420 nan 0.000 0.265 320 P C -0.629 176.567 177.300 -0.172 0.000 1.193 320 P CA 0.825 63.812 63.100 -0.189 0.000 0.765 320 P CB 0.145 31.637 31.700 -0.346 0.000 0.823 321 L N 3.620 124.791 121.223 -0.087 0.000 2.346 321 L HA 0.517 4.857 4.340 0.000 0.000 0.274 321 L C -0.078 176.863 176.870 0.117 0.000 1.007 321 L CA -1.064 53.799 54.840 0.038 0.000 0.818 321 L CB 1.483 43.572 42.059 0.051 0.000 1.284 321 L HN 0.162 nan 8.230 nan 0.000 0.424 322 I N 3.893 124.541 120.570 0.131 0.000 2.392 322 I HA 0.391 4.561 4.170 0.000 0.000 0.295 322 I C -0.068 176.092 176.117 0.072 0.000 0.985 322 I CA -0.528 60.845 61.300 0.121 0.000 1.221 322 I CB 1.728 39.758 38.000 0.051 0.000 1.366 322 I HN 0.325 nan 8.210 nan 0.000 0.467 323 I N 6.131 126.708 120.570 0.011 0.000 2.389 323 I HA 0.367 4.537 4.170 0.000 0.000 0.288 323 I C 0.396 176.369 176.117 -0.239 0.000 0.999 323 I CA -0.648 60.526 61.300 -0.209 0.000 1.129 323 I CB 1.270 38.973 38.000 -0.495 0.000 1.288 323 I HN 0.376 nan 8.210 nan 0.000 0.444 324 R N 3.706 123.947 120.500 -0.431 0.000 2.308 324 R HA 0.525 4.865 4.340 0.000 0.000 0.305 324 R C 0.570 176.615 176.300 -0.425 0.000 1.053 324 R CA -0.412 55.366 56.100 -0.537 0.000 0.957 324 R CB 1.594 31.249 30.300 -1.075 0.000 1.022 324 R HN 0.805 nan 8.270 nan 0.000 0.461 325 G N 1.006 109.666 108.800 -0.234 0.000 2.508 325 G HA2 0.053 4.013 3.960 0.000 0.000 0.278 325 G HA3 0.053 4.013 3.960 0.000 0.000 0.278 325 G C 0.478 175.372 174.900 -0.009 0.000 1.389 325 G CA -0.589 44.452 45.100 -0.099 0.000 1.050 325 G HN 0.555 nan 8.290 nan 0.000 0.522 326 R N -0.407 120.136 120.500 0.072 0.000 2.323 326 R HA 0.078 4.418 4.340 0.000 0.000 0.198 326 R C 1.415 177.825 176.300 0.184 0.000 0.988 326 R CA 0.128 56.331 56.100 0.171 0.000 1.041 326 R CB -0.105 30.256 30.300 0.101 0.000 0.926 326 R HN 0.352 nan 8.270 nan 0.000 0.476 327 S N 1.522 117.289 115.700 0.112 0.000 2.558 327 S HA 0.010 4.480 4.470 0.000 0.000 0.293 327 S C -1.544 173.166 174.600 0.183 0.000 1.292 327 S CA -1.213 57.046 58.200 0.099 0.000 1.063 327 S CB 0.821 64.045 63.200 0.041 0.000 0.831 327 S HN -0.040 nan 8.310 nan 0.000 0.499 328 P HA -0.070 nan 4.420 nan 0.000 0.220 328 P C 1.405 178.820 177.300 0.191 0.000 1.148 328 P CA 1.135 64.347 63.100 0.188 0.000 0.803 328 P CB -0.079 31.678 31.700 0.094 0.000 0.782 329 S N -1.815 113.951 115.700 0.111 0.000 2.555 329 S HA -0.032 4.438 4.470 0.000 0.000 0.230 329 S C 1.522 176.149 174.600 0.045 0.000 0.978 329 S CA 0.606 58.848 58.200 0.070 0.000 0.934 329 S CB -1.043 62.177 63.200 0.033 0.000 0.766 329 S HN 0.053 nan 8.310 nan 0.000 0.533 330 N N 0.433 119.153 118.700 0.033 0.000 2.336 330 N HA 0.220 4.960 4.740 0.000 0.000 0.189 330 N C -1.147 174.215 175.510 -0.248 0.000 1.113 330 N CA 0.241 53.206 53.050 -0.142 0.000 0.858 330 N CB 0.084 38.378 38.487 -0.322 0.000 0.970 330 N HN 0.537 nan 8.380 nan 0.000 0.471 331 Y N -0.934 119.444 120.300 0.129 0.000 2.462 331 Y HA 0.465 5.015 4.550 -0.000 0.000 0.346 331 Y C 1.022 176.961 175.900 0.065 0.000 0.976 331 Y CA -1.028 57.135 58.100 0.105 0.000 1.044 331 Y CB 1.559 40.066 38.460 0.079 0.000 1.230 331 Y HN -0.153 nan 8.280 nan 0.000 0.455 332 A N 0.823 123.763 122.820 0.200 0.000 2.024 332 A HA -0.214 4.106 4.320 0.000 0.000 0.220 332 A C 2.150 179.798 177.584 0.106 0.000 1.164 332 A CA 2.171 54.281 52.037 0.122 0.000 0.643 332 A CB -0.959 18.099 19.000 0.097 0.000 0.806 332 A HN 0.826 nan 8.150 nan 0.000 0.451 333 S N 0.557 116.333 115.700 0.126 0.000 2.419 333 S HA -0.176 4.294 4.470 0.000 0.000 0.235 333 S C 1.859 176.499 174.600 0.066 0.000 1.019 333 S CA 1.636 59.879 58.200 0.073 0.000 0.982 333 S CB -0.917 62.309 63.200 0.044 0.000 0.789 333 S HN 1.014 nan 8.310 nan 0.000 0.490 334 S N 0.161 115.916 115.700 0.092 0.000 2.561 334 S HA 0.124 4.594 4.470 0.000 0.000 0.225 334 S C 0.793 175.423 174.600 0.051 0.000 0.977 334 S CA -0.279 57.963 58.200 0.070 0.000 0.926 334 S CB -0.222 63.031 63.200 0.087 0.000 0.769 334 S HN 0.462 nan 8.310 nan 0.000 0.533 335 Q N 0.000 119.830 119.800 0.050 0.000 2.315 335 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 335 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 335 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481