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 2xts_1_A DATA FIRST_RESID 42 DATA SEQUENCE GTPDPLITEI QPWASEFGEA VDAHPYGLPI HFESHVKRQY VEWLTESPVS DATA SEQUENCE SINFTPIHAL EGTITPQGCA FERHHSGAIE LSKQDYRLMI NGLVEKPLVF DATA SEQUENCE TFEDLLRFPR TTTTAFCECA ANGGMEWGGA QLEGCQYTQG MIHNMEYVGV DATA SEQUENCE PLSVLLAEAG VKPEGKWLYA EGADASSNGR SFPMEKVMDD VMLAFFANGE DATA SEQUENCE ALRKEHGYPA RLVVPGWEGN MWVKWVRRLG IYDKAVESRE ETSKYTDLMP DATA SEQUENCE DGRARKWTWV MDAKSVITSP SPQVPIRHGK GPLVISGLAW SGNGRITRVD DATA SEQUENCE VSLDGGKNWT TARITGQALP KALTRFHLDI DWDGSEMLLQ SRAVDETGYV DATA SEQUENCE QPTKDALRAI RGRNNVYHNN GIQTWWVKAD GEVENVEIA 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 42 G C 0.000 174.900 174.900 0.000 0.000 0.946 42 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 43 T N 0.772 115.326 114.554 0.000 0.000 2.857 43 T HA -0.111 4.239 4.350 0.000 0.000 0.471 43 T C -1.929 172.772 174.700 0.001 0.000 0.788 43 T CA 0.072 62.173 62.100 0.001 0.000 2.493 43 T CB -0.699 68.170 68.868 0.001 0.000 1.701 43 T HN 0.443 nan 8.240 nan 0.000 0.615 44 P HA 0.354 nan 4.420 nan 0.000 0.271 44 P C -0.420 176.882 177.300 0.003 0.000 1.218 44 P CA -0.372 62.729 63.100 0.001 0.000 0.780 44 P CB 0.494 32.194 31.700 -0.001 0.000 0.901 45 D N 3.122 123.526 120.400 0.006 0.000 2.325 45 D HA 0.054 4.694 4.640 0.000 0.000 0.251 45 D C -1.426 174.879 176.300 0.009 0.000 1.196 45 D CA -2.193 51.813 54.000 0.010 0.000 0.866 45 D CB 0.882 41.691 40.800 0.015 0.000 1.101 45 D HN 0.155 nan 8.370 nan 0.000 0.476 46 P HA -0.124 nan 4.420 nan 0.000 0.222 46 P C 1.568 178.868 177.300 0.000 0.000 1.147 46 P CA 0.288 63.388 63.100 -0.001 0.000 0.790 46 P CB 0.466 32.164 31.700 -0.002 0.000 0.780 47 L N -1.161 120.077 121.223 0.026 0.000 2.353 47 L HA -0.088 4.252 4.340 0.000 0.000 0.220 47 L C 2.457 179.355 176.870 0.047 0.000 1.133 47 L CA 1.592 56.467 54.840 0.058 0.000 0.798 47 L CB -0.811 41.308 42.059 0.100 0.000 0.922 47 L HN -0.036 nan 8.230 nan 0.000 0.445 48 I N -2.400 118.184 120.570 0.023 0.000 3.194 48 I HA -0.074 4.096 4.170 0.000 0.000 0.271 48 I C 2.192 178.303 176.117 -0.009 0.000 1.150 48 I CA 0.975 62.284 61.300 0.015 0.000 1.440 48 I CB -0.292 37.720 38.000 0.019 0.000 1.276 48 I HN 0.202 nan 8.210 nan 0.000 0.457 49 T N -1.673 112.874 114.554 -0.012 0.000 3.023 49 T HA 0.080 4.430 4.350 0.000 0.000 0.266 49 T C 0.648 175.327 174.700 -0.035 0.000 1.093 49 T CA 0.381 62.470 62.100 -0.020 0.000 1.129 49 T CB -0.316 68.543 68.868 -0.014 0.000 0.899 49 T HN 0.211 nan 8.240 nan 0.000 0.491 50 E N 0.779 120.951 120.200 -0.048 0.000 2.191 50 E HA 0.496 4.846 4.350 0.000 0.000 0.278 50 E C -0.695 175.835 176.600 -0.117 0.000 0.972 50 E CA -0.746 55.610 56.400 -0.072 0.000 0.804 50 E CB 1.735 31.395 29.700 -0.067 0.000 1.110 50 E HN 0.367 nan 8.360 nan 0.000 0.394 51 I N 3.743 124.235 120.570 -0.130 0.000 2.598 51 I HA -0.080 4.090 4.170 0.000 0.000 0.284 51 I C 0.587 176.526 176.117 -0.297 0.000 1.140 51 I CA 0.082 61.271 61.300 -0.186 0.000 1.420 51 I CB 0.123 38.037 38.000 -0.142 0.000 1.387 51 I HN 0.266 nan 8.210 nan 0.000 0.553 52 Q N 8.157 127.649 119.800 -0.513 0.000 2.221 52 Q HA 0.273 4.613 4.340 0.000 0.000 0.242 52 Q C -1.635 173.905 176.000 -0.767 0.000 0.940 52 Q CA -1.949 53.330 55.803 -0.874 0.000 0.896 52 Q CB 0.590 28.240 28.738 -1.813 0.000 1.226 52 Q HN 0.308 nan 8.270 nan 0.000 0.463 53 P HA -0.146 nan 4.420 nan 0.000 0.216 53 P C 0.908 178.149 177.300 -0.099 0.000 1.150 53 P CA 1.422 64.393 63.100 -0.215 0.000 0.837 53 P CB -0.141 31.539 31.700 -0.034 0.000 0.786 54 W N -0.528 120.793 121.300 0.034 0.000 2.611 54 W HA 0.254 4.914 4.660 0.000 0.000 0.251 54 W C 1.374 177.917 176.519 0.039 0.000 1.265 54 W CA 0.661 58.034 57.345 0.046 0.000 1.295 54 W CB -1.548 27.945 29.460 0.054 0.000 1.129 54 W HN -0.130 nan 8.180 nan 0.000 0.630 55 A N -0.157 122.569 122.820 -0.155 0.000 2.423 55 A HA 0.388 4.708 4.320 0.000 0.000 0.246 55 A C 1.713 179.263 177.584 -0.056 0.000 1.278 55 A CA 0.735 52.736 52.037 -0.061 0.000 0.903 55 A CB -0.242 18.666 19.000 -0.153 0.000 0.997 55 A HN 0.274 nan 8.150 nan 0.000 0.510 56 S N -1.077 114.586 115.700 -0.061 0.000 3.448 56 S HA 0.187 4.657 4.470 0.000 0.000 0.254 56 S C 0.502 175.049 174.600 -0.087 0.000 1.102 56 S CA -0.010 58.146 58.200 -0.074 0.000 0.797 56 S CB 0.062 63.197 63.200 -0.109 0.000 0.891 56 S HN 0.530 nan 8.310 nan 0.000 0.474 57 E N 0.320 120.474 120.200 -0.077 0.000 2.322 57 E HA 0.374 4.724 4.350 0.000 0.000 0.257 57 E C -1.050 175.556 176.600 0.009 0.000 1.155 57 E CA -0.635 55.685 56.400 -0.134 0.000 0.936 57 E CB 0.341 30.003 29.700 -0.065 0.000 1.130 57 E HN 0.235 nan 8.360 nan 0.000 0.465 58 F N 0.561 120.543 119.950 0.053 0.000 2.389 58 F HA 0.302 4.829 4.527 0.000 0.000 0.337 58 F C 1.148 176.995 175.800 0.079 0.000 1.112 58 F CA -0.495 57.540 58.000 0.059 0.000 1.192 58 F CB 0.376 39.401 39.000 0.043 0.000 1.185 58 F HN 0.407 nan 8.300 nan 0.000 0.552 59 G N 1.124 110.100 108.800 0.292 0.000 2.508 59 G HA2 0.266 4.226 3.960 0.000 0.000 0.278 59 G HA3 0.266 4.226 3.960 0.000 0.000 0.278 59 G C -0.542 174.444 174.900 0.144 0.000 1.389 59 G CA -0.690 44.526 45.100 0.193 0.000 1.050 59 G HN 0.584 nan 8.290 nan 0.000 0.522 60 E N -0.461 119.803 120.200 0.107 0.000 2.390 60 E HA 0.409 4.759 4.350 0.000 0.000 0.261 60 E C 0.498 177.108 176.600 0.017 0.000 1.076 60 E CA -0.276 56.166 56.400 0.070 0.000 0.905 60 E CB 1.096 30.857 29.700 0.101 0.000 0.984 60 E HN 0.527 nan 8.360 nan 0.000 0.427 61 A N 1.391 124.194 122.820 -0.027 0.000 2.313 61 A HA 0.098 4.419 4.320 0.000 0.000 0.261 61 A C 1.205 178.762 177.584 -0.046 0.000 1.090 61 A CA -0.269 51.731 52.037 -0.063 0.000 0.807 61 A CB 0.366 19.316 19.000 -0.083 0.000 1.055 61 A HN 0.583 nan 8.150 nan 0.000 0.492 62 V N -1.426 118.458 119.914 -0.049 0.000 3.141 62 V HA -0.042 4.078 4.120 0.000 0.000 0.265 62 V C 0.907 176.980 176.094 -0.036 0.000 1.126 62 V CA 1.977 64.258 62.300 -0.032 0.000 1.141 62 V CB -0.916 30.888 31.823 -0.031 0.000 0.743 62 V HN 0.839 nan 8.190 nan 0.000 0.492 63 D N 0.332 120.698 120.400 -0.056 0.000 2.340 63 D HA 0.277 4.918 4.640 0.000 0.000 0.217 63 D C 1.625 177.859 176.300 -0.110 0.000 1.081 63 D CA 0.712 54.674 54.000 -0.062 0.000 0.842 63 D CB 0.663 41.431 40.800 -0.053 0.000 0.934 63 D HN 0.484 nan 8.370 nan 0.000 0.511 64 A N 0.158 122.873 122.820 -0.175 0.000 1.970 64 A HA -0.055 4.266 4.320 0.000 0.000 0.216 64 A C 0.574 177.769 177.584 -0.647 0.000 1.170 64 A CA 0.695 52.480 52.037 -0.419 0.000 0.645 64 A CB -0.287 18.416 19.000 -0.494 0.000 0.816 64 A HN 0.341 nan 8.150 nan 0.000 0.447 65 H N -1.384 117.687 119.070 0.003 0.000 2.974 65 H HA 0.256 4.812 4.556 0.000 0.000 0.285 65 H C -2.094 173.241 175.328 0.011 0.000 1.227 65 H CA -1.345 54.710 56.048 0.011 0.000 1.569 65 H CB 0.753 30.517 29.762 0.005 0.000 1.648 65 H HN 0.187 nan 8.280 nan 0.000 0.521 66 P HA -0.123 nan 4.420 nan 0.000 0.218 66 P C -0.266 177.109 177.300 0.126 0.000 1.149 66 P CA 1.207 64.362 63.100 0.092 0.000 0.817 66 P CB 0.349 32.100 31.700 0.084 0.000 0.785 67 Y N -0.373 119.960 120.300 0.055 0.000 2.333 67 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 67 Y C 0.324 176.243 175.900 0.031 0.000 1.033 67 Y CA -1.064 57.056 58.100 0.034 0.000 1.224 67 Y CB 0.869 39.338 38.460 0.016 0.000 1.120 67 Y HN -0.172 nan 8.280 nan 0.000 0.457 68 G N 4.620 113.378 108.800 -0.070 0.000 2.504 68 G HA2 0.569 4.529 3.960 0.000 0.000 0.288 68 G HA3 0.569 4.529 3.960 0.000 0.000 0.288 68 G C -1.208 173.688 174.900 -0.007 0.000 1.182 68 G CA -0.624 44.450 45.100 -0.044 0.000 0.894 68 G HN 0.614 nan 8.290 nan 0.000 0.521 69 L N 0.040 121.231 121.223 -0.053 0.000 2.301 69 L HA 0.416 4.756 4.340 0.000 0.000 0.264 69 L C -1.800 175.027 176.870 -0.071 0.000 1.016 69 L CA -1.778 53.043 54.840 -0.032 0.000 0.821 69 L CB 1.955 43.999 42.059 -0.026 0.000 1.346 69 L HN 0.351 nan 8.230 nan 0.000 0.429 70 P HA 0.101 nan 4.420 nan 0.000 0.267 70 P C -0.311 176.944 177.300 -0.074 0.000 1.201 70 P CA -0.169 62.893 63.100 -0.062 0.000 0.775 70 P CB 0.508 32.173 31.700 -0.058 0.000 0.854 71 I N 2.687 123.211 120.570 -0.076 0.000 2.892 71 I HA -0.100 4.070 4.170 0.000 0.000 0.287 71 I C 2.262 178.283 176.117 -0.159 0.000 1.205 71 I CA -0.052 61.180 61.300 -0.113 0.000 1.409 71 I CB 0.568 38.523 38.000 -0.075 0.000 1.367 71 I HN 0.595 nan 8.210 nan 0.000 0.597 72 H N 5.510 124.421 119.070 -0.266 0.000 2.491 72 H HA -0.160 4.396 4.556 0.000 0.000 0.290 72 H C 1.423 176.643 175.328 -0.179 0.000 1.050 72 H CA 1.340 57.236 56.048 -0.253 0.000 1.309 72 H CB -0.544 29.029 29.762 -0.315 0.000 1.392 72 H HN 0.623 nan 8.280 nan 0.000 0.554 73 F N 1.903 121.585 119.950 -0.447 0.000 2.408 73 F HA -0.024 4.503 4.527 0.000 0.000 0.300 73 F C 1.686 177.492 175.800 0.010 0.000 1.090 73 F CA 0.692 58.567 58.000 -0.209 0.000 1.427 73 F CB -0.003 38.846 39.000 -0.251 0.000 1.070 73 F HN 0.163 nan 8.300 nan 0.000 0.549 74 E N -0.104 120.156 120.200 0.099 0.000 2.394 74 E HA 0.053 4.403 4.350 0.000 0.000 0.191 74 E C 1.861 178.371 176.600 -0.149 0.000 1.044 74 E CA 0.417 56.793 56.400 -0.041 0.000 0.939 74 E CB -0.265 29.381 29.700 -0.090 0.000 1.089 74 E HN 0.372 nan 8.360 nan 0.000 0.456 75 S N 0.933 116.663 115.700 0.049 0.000 2.442 75 S HA -0.183 4.287 4.470 0.000 0.000 0.236 75 S C 1.787 176.417 174.600 0.049 0.000 1.007 75 S CA 0.968 59.198 58.200 0.051 0.000 0.965 75 S CB -0.643 62.624 63.200 0.111 0.000 0.773 75 S HN 0.468 nan 8.310 nan 0.000 0.504 76 H N 0.781 119.891 119.070 0.067 0.000 2.546 76 H HA 0.183 4.739 4.556 0.000 0.000 0.277 76 H C 0.357 175.742 175.328 0.095 0.000 1.004 76 H CA 0.486 56.589 56.048 0.092 0.000 1.231 76 H CB -0.880 28.945 29.762 0.106 0.000 1.382 76 H HN 0.347 nan 8.280 nan 0.000 0.580 77 V N 3.910 123.580 119.914 -0.406 0.000 2.222 77 V HA 0.169 4.289 4.120 0.000 0.000 0.253 77 V C 0.263 176.305 176.094 -0.086 0.000 1.210 77 V CA -0.165 61.980 62.300 -0.258 0.000 1.079 77 V CB -0.704 30.907 31.823 -0.354 0.000 1.265 77 V HN 0.515 nan 8.190 nan 0.000 0.494 78 K N 2.691 123.099 120.400 0.013 0.000 2.548 78 K HA 0.715 5.035 4.320 0.000 0.000 0.282 78 K C -0.846 175.813 176.600 0.098 0.000 1.006 78 K CA -1.364 54.953 56.287 0.050 0.000 0.892 78 K CB 1.864 34.399 32.500 0.059 0.000 1.499 78 K HN 0.160 nan 8.250 nan 0.000 0.433 79 R N 1.196 121.762 120.500 0.110 0.000 2.543 79 R HA 0.150 4.491 4.340 0.000 0.000 0.277 79 R C -0.216 176.198 176.300 0.190 0.000 1.074 79 R CA -0.281 55.911 56.100 0.154 0.000 1.076 79 R CB 0.516 30.903 30.300 0.144 0.000 0.993 79 R HN 0.426 nan 8.270 nan 0.000 0.459 80 Q N 1.810 121.764 119.800 0.257 0.000 2.348 80 Q HA 0.279 4.619 4.340 0.000 0.000 0.271 80 Q C -1.377 174.922 176.000 0.498 0.000 1.067 80 Q CA -0.796 55.207 55.803 0.334 0.000 0.839 80 Q CB 2.345 31.275 28.738 0.319 0.000 1.354 80 Q HN 0.523 nan 8.270 nan 0.000 0.447 81 Y N 0.234 120.709 120.300 0.293 0.000 2.376 81 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 81 Y C -1.248 174.783 175.900 0.217 0.000 0.965 81 Y CA -0.925 57.329 58.100 0.258 0.000 1.078 81 Y CB 1.326 39.876 38.460 0.151 0.000 1.193 81 Y HN 0.289 nan 8.280 nan 0.000 0.452 82 V N 7.536 127.298 119.914 -0.253 0.000 2.293 82 V HA 0.162 4.282 4.120 0.000 0.000 0.275 82 V C 1.014 176.646 176.094 -0.770 0.000 1.021 82 V CA -0.404 61.638 62.300 -0.429 0.000 0.815 82 V CB 1.101 32.697 31.823 -0.379 0.000 1.025 82 V HN 0.980 nan 8.190 nan 0.000 0.448 83 E N 5.272 125.033 120.200 -0.732 0.000 2.110 83 E HA -0.188 4.162 4.350 0.000 0.000 0.193 83 E C 1.786 178.284 176.600 -0.170 0.000 0.988 83 E CA 1.961 58.025 56.400 -0.561 0.000 0.804 83 E CB 0.140 29.751 29.700 -0.147 0.000 0.745 83 E HN 0.915 nan 8.360 nan 0.000 0.458 84 W N 0.645 121.865 121.300 -0.133 0.000 2.611 84 W HA -0.073 4.587 4.660 0.000 0.000 0.251 84 W C 1.146 177.652 176.519 -0.022 0.000 1.265 84 W CA 0.071 57.383 57.345 -0.055 0.000 1.295 84 W CB -0.598 28.832 29.460 -0.050 0.000 1.129 84 W HN 0.024 nan 8.180 nan 0.000 0.630 85 L N 1.766 122.719 121.223 -0.450 0.000 2.217 85 L HA -0.015 4.325 4.340 0.000 0.000 0.211 85 L C 1.303 178.121 176.870 -0.086 0.000 1.107 85 L CA 1.662 56.245 54.840 -0.427 0.000 0.783 85 L CB -0.719 41.057 42.059 -0.472 0.000 0.919 85 L HN -0.041 nan 8.230 nan 0.000 0.442 86 T N -5.704 108.843 114.554 -0.012 0.000 2.865 86 T HA 0.204 4.554 4.350 0.000 0.000 0.294 86 T C 0.290 175.047 174.700 0.095 0.000 1.119 86 T CA -0.749 61.385 62.100 0.056 0.000 1.007 86 T CB 2.375 71.283 68.868 0.067 0.000 1.225 86 T HN 0.016 nan 8.240 nan 0.000 0.515 87 E N 0.070 120.328 120.200 0.096 0.000 2.385 87 E HA 0.179 4.529 4.350 0.000 0.000 0.194 87 E C 0.411 177.075 176.600 0.107 0.000 1.013 87 E CA -0.006 56.454 56.400 0.100 0.000 0.866 87 E CB 0.272 30.023 29.700 0.086 0.000 0.832 87 E HN 0.593 nan 8.360 nan 0.000 0.500 88 S N -0.334 115.434 115.700 0.112 0.000 2.547 88 S HA 0.350 4.820 4.470 0.000 0.000 0.281 88 S C -2.389 172.288 174.600 0.128 0.000 1.118 88 S CA -1.576 56.689 58.200 0.109 0.000 0.947 88 S CB 1.730 64.983 63.200 0.088 0.000 1.053 88 S HN -0.064 nan 8.310 nan 0.000 0.482 89 P HA 0.067 nan 4.420 nan 0.000 0.241 89 P C 1.266 178.591 177.300 0.042 0.000 1.191 89 P CA 0.498 63.642 63.100 0.073 0.000 0.771 89 P CB -0.174 31.507 31.700 -0.033 0.000 0.929 90 V N -3.736 116.217 119.914 0.066 0.000 3.354 90 V HA 0.207 4.328 4.120 0.000 0.000 0.258 90 V C 1.150 177.316 176.094 0.121 0.000 1.159 90 V CA 0.628 62.981 62.300 0.089 0.000 1.125 90 V CB -0.735 31.122 31.823 0.057 0.000 0.774 90 V HN 0.059 nan 8.190 nan 0.000 0.464 91 S N 0.379 116.135 115.700 0.093 0.000 2.426 91 S HA 0.712 5.182 4.470 0.000 0.000 0.236 91 S C -0.381 174.226 174.600 0.011 0.000 1.368 91 S CA 0.250 58.480 58.200 0.051 0.000 1.154 91 S CB 0.141 63.392 63.200 0.086 0.000 1.037 91 S HN 0.783 nan 8.310 nan 0.000 0.481 92 S N 3.247 118.937 115.700 -0.016 0.000 2.724 92 S HA 0.759 5.229 4.470 0.000 0.000 0.278 92 S C -2.149 172.421 174.600 -0.050 0.000 1.190 92 S CA -0.532 57.679 58.200 0.019 0.000 0.860 92 S CB 0.952 64.241 63.200 0.149 0.000 1.206 92 S HN 0.647 nan 8.310 nan 0.000 0.507 93 I N 2.712 123.272 120.570 -0.016 0.000 2.769 93 I HA 0.683 4.853 4.170 0.000 0.000 0.298 93 I C -1.287 174.760 176.117 -0.116 0.000 1.128 93 I CA -0.334 60.888 61.300 -0.130 0.000 1.031 93 I CB 2.081 39.944 38.000 -0.227 0.000 1.235 93 I HN 0.910 nan 8.210 nan 0.000 0.423 94 N N 4.664 123.254 118.700 -0.184 0.000 2.701 94 N HA 0.620 5.360 4.740 0.000 0.000 0.290 94 N C -1.795 173.505 175.510 -0.349 0.000 1.338 94 N CA -0.563 52.415 53.050 -0.120 0.000 0.799 94 N CB 0.879 39.443 38.487 0.127 0.000 1.491 94 N HN 0.294 nan 8.380 nan 0.000 0.540 95 F N -0.693 119.345 119.950 0.146 0.000 2.529 95 F HA 0.431 4.958 4.527 0.000 0.000 0.320 95 F C 0.099 175.928 175.800 0.048 0.000 1.118 95 F CA -0.720 57.307 58.000 0.045 0.000 0.915 95 F CB 2.265 41.222 39.000 -0.071 0.000 1.161 95 F HN 0.262 nan 8.300 nan 0.000 0.445 96 T N 4.887 119.558 114.554 0.194 0.000 2.916 96 T HA 0.127 4.477 4.350 0.000 0.000 0.303 96 T C -2.231 172.531 174.700 0.104 0.000 1.025 96 T CA -0.887 61.303 62.100 0.149 0.000 1.142 96 T CB 0.560 69.500 68.868 0.119 0.000 0.947 96 T HN 0.276 nan 8.240 nan 0.000 0.544 97 P HA 0.151 nan 4.420 nan 0.000 0.226 97 P C 1.077 178.413 177.300 0.060 0.000 1.783 97 P CA -0.105 63.084 63.100 0.148 0.000 0.980 97 P CB -0.846 30.902 31.700 0.080 0.000 1.967 98 I N -1.311 119.316 120.570 0.095 0.000 2.756 98 I HA -0.207 3.963 4.170 0.000 0.000 0.262 98 I C 2.229 178.374 176.117 0.045 0.000 1.225 98 I CA 0.776 62.095 61.300 0.033 0.000 1.472 98 I CB -1.194 36.818 38.000 0.020 0.000 1.094 98 I HN 0.109 nan 8.210 nan 0.000 0.454 99 H N 2.100 121.145 119.070 -0.042 0.000 2.421 99 H HA 0.024 4.580 4.556 0.000 0.000 0.298 99 H C 1.898 177.209 175.328 -0.027 0.000 1.087 99 H CA 1.594 57.614 56.048 -0.045 0.000 1.330 99 H CB -0.443 29.275 29.762 -0.074 0.000 1.388 99 H HN 0.490 nan 8.280 nan 0.000 0.526 100 A N 1.382 123.821 122.820 -0.635 0.000 2.252 100 A HA 0.314 4.634 4.320 0.000 0.000 0.213 100 A C 1.374 178.826 177.584 -0.220 0.000 1.188 100 A CA -0.438 51.327 52.037 -0.453 0.000 0.863 100 A CB 0.056 18.699 19.000 -0.595 0.000 0.893 100 A HN 0.200 nan 8.150 nan 0.000 0.495 101 L N 0.014 121.133 121.223 -0.173 0.000 2.456 101 L HA 0.399 4.739 4.340 0.000 0.000 0.257 101 L C 0.523 177.354 176.870 -0.065 0.000 1.162 101 L CA -0.348 54.432 54.840 -0.100 0.000 0.808 101 L CB 0.495 42.508 42.059 -0.077 0.000 1.136 101 L HN 0.202 nan 8.230 nan 0.000 0.466 102 E N -0.450 119.725 120.200 -0.041 0.000 2.431 102 E HA 0.536 4.887 4.350 0.000 0.000 0.268 102 E C -0.003 176.592 176.600 -0.008 0.000 0.953 102 E CA 0.234 56.625 56.400 -0.014 0.000 0.810 102 E CB 2.005 31.715 29.700 0.017 0.000 1.369 102 E HN 0.690 nan 8.360 nan 0.000 0.440 103 G N 0.128 108.937 108.800 0.014 0.000 2.552 103 G HA2 -0.330 3.630 3.960 0.000 0.000 0.265 103 G HA3 -0.330 3.630 3.960 0.000 0.000 0.265 103 G C 0.597 175.500 174.900 0.005 0.000 1.234 103 G CA 1.286 46.398 45.100 0.020 0.000 0.944 103 G HN 0.716 nan 8.290 nan 0.000 0.568 104 T N -3.385 111.177 114.554 0.013 0.000 2.992 104 T HA 0.443 4.793 4.350 0.000 0.000 0.255 104 T C 0.983 175.689 174.700 0.010 0.000 0.938 104 T CA 0.605 62.717 62.100 0.019 0.000 0.895 104 T CB 0.293 69.190 68.868 0.048 0.000 1.221 104 T HN 0.770 nan 8.240 nan 0.000 0.512 105 I N 4.006 124.576 120.570 0.001 0.000 2.416 105 I HA 0.281 4.451 4.170 0.000 0.000 0.288 105 I C 0.107 176.211 176.117 -0.022 0.000 1.051 105 I CA 0.027 61.319 61.300 -0.014 0.000 1.375 105 I CB 0.652 38.639 38.000 -0.022 0.000 1.407 105 I HN 0.217 nan 8.210 nan 0.000 0.516 106 T N 8.781 123.319 114.554 -0.027 0.000 2.780 106 T HA 0.261 4.611 4.350 0.000 0.000 0.294 106 T C -2.292 172.383 174.700 -0.041 0.000 0.949 106 T CA -1.167 60.919 62.100 -0.024 0.000 1.074 106 T CB 0.743 69.614 68.868 0.005 0.000 0.910 106 T HN 0.321 nan 8.240 nan 0.000 0.501 107 P HA 0.058 nan 4.420 nan 0.000 0.267 107 P C 1.119 178.417 177.300 -0.005 0.000 1.209 107 P CA -0.275 62.815 63.100 -0.016 0.000 0.763 107 P CB 0.560 32.253 31.700 -0.012 0.000 0.816 108 Q N 2.760 122.560 119.800 -0.000 0.000 2.224 108 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 108 Q C 1.815 177.885 176.000 0.117 0.000 0.970 108 Q CA 2.166 57.989 55.803 0.032 0.000 0.865 108 Q CB -1.384 27.378 28.738 0.040 0.000 0.922 108 Q HN 0.558 nan 8.270 nan 0.000 0.445 109 G N 1.554 110.397 108.800 0.072 0.000 2.471 109 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 109 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 109 G C 1.389 176.324 174.900 0.059 0.000 1.125 109 G CA 0.979 46.112 45.100 0.056 0.000 0.775 109 G HN 0.628 nan 8.290 nan 0.000 0.548 110 C N -1.086 118.253 119.300 0.065 0.000 3.125 110 C HA 0.808 5.268 4.460 0.000 0.000 0.284 110 C C 1.179 176.242 174.990 0.122 0.000 1.386 110 C CA -0.946 58.118 59.018 0.077 0.000 1.763 110 C CB -0.903 26.863 27.740 0.043 0.000 2.377 110 C HN 0.450 nan 8.230 nan 0.000 0.620 111 A N 1.950 124.855 122.820 0.142 0.000 2.450 111 A HA 0.514 4.834 4.320 0.000 0.000 0.255 111 A C 0.146 177.923 177.584 0.323 0.000 1.096 111 A CA -0.292 51.852 52.037 0.178 0.000 0.778 111 A CB -0.141 18.786 19.000 -0.121 0.000 1.031 111 A HN 0.917 nan 8.150 nan 0.000 0.494 112 F N 1.247 121.308 119.950 0.185 0.000 2.586 112 F HA 0.409 4.936 4.527 0.000 0.000 0.344 112 F C 0.125 176.030 175.800 0.176 0.000 1.188 112 F CA -0.163 57.899 58.000 0.102 0.000 1.359 112 F CB 0.244 39.213 39.000 -0.051 0.000 1.129 112 F HN 0.634 nan 8.300 nan 0.000 0.609 113 E N 1.907 122.002 120.200 -0.174 0.000 2.238 113 E HA 0.456 4.806 4.350 0.000 0.000 0.267 113 E C -1.003 175.333 176.600 -0.440 0.000 0.887 113 E CA -1.258 54.915 56.400 -0.378 0.000 0.769 113 E CB 1.820 31.343 29.700 -0.295 0.000 1.187 113 E HN 0.400 nan 8.360 nan 0.000 0.416 114 R N 2.611 122.801 120.500 -0.516 0.000 2.502 114 R HA 0.364 4.704 4.340 0.000 0.000 0.298 114 R C -1.715 174.426 176.300 -0.264 0.000 1.018 114 R CA -0.546 55.367 56.100 -0.312 0.000 0.899 114 R CB 0.727 31.009 30.300 -0.030 0.000 1.181 114 R HN 0.759 nan 8.270 nan 0.000 0.444 115 H N 1.489 120.595 119.070 0.060 0.000 2.731 115 H HA 0.465 5.021 4.556 0.000 0.000 0.368 115 H C 0.380 175.724 175.328 0.027 0.000 1.168 115 H CA -0.844 55.306 56.048 0.170 0.000 1.181 115 H CB 2.396 32.273 29.762 0.192 0.000 1.743 115 H HN 0.548 nan 8.280 nan 0.000 0.547 116 H N -0.066 119.198 119.070 0.322 0.000 3.058 116 H HA 0.097 4.653 4.556 0.000 0.000 0.258 116 H C 0.308 175.738 175.328 0.170 0.000 1.015 116 H CA 0.666 56.848 56.048 0.224 0.000 1.210 116 H CB 0.970 30.860 29.762 0.213 0.000 1.481 116 H HN 0.564 nan 8.280 nan 0.000 0.492 117 S N -0.206 115.647 115.700 0.256 0.000 3.025 117 S HA 0.441 4.911 4.470 0.000 0.000 0.251 117 S C 0.707 175.320 174.600 0.021 0.000 0.954 117 S CA 0.050 58.319 58.200 0.116 0.000 1.092 117 S CB 1.071 64.318 63.200 0.078 0.000 1.079 117 S HN 0.607 nan 8.310 nan 0.000 0.543 118 G N 0.908 109.744 108.800 0.059 0.000 2.795 118 G HA2 0.315 4.276 3.960 0.000 0.000 0.664 118 G HA3 0.315 4.276 3.960 0.000 0.000 0.664 118 G C -0.110 174.525 174.900 -0.441 0.000 1.381 118 G CA -0.581 44.457 45.100 -0.104 0.000 0.853 118 G HN 1.581 nan 8.290 nan 0.000 0.545 119 A N 0.230 122.670 122.820 -0.632 0.000 2.310 119 A HA 0.668 4.989 4.320 0.000 0.000 0.300 119 A C 0.844 178.140 177.584 -0.480 0.000 1.269 119 A CA 0.243 51.930 52.037 -0.584 0.000 0.909 119 A CB -0.362 18.410 19.000 -0.380 0.000 1.144 119 A HN 1.929 nan 8.150 nan 0.000 0.540 120 I N -0.312 119.750 120.570 -0.847 0.000 2.577 120 I HA 0.533 4.703 4.170 0.000 0.000 0.300 120 I C 0.203 176.075 176.117 -0.409 0.000 0.990 120 I CA -0.702 60.203 61.300 -0.657 0.000 1.283 120 I CB 1.347 38.852 38.000 -0.825 0.000 1.411 120 I HN 0.657 nan 8.210 nan 0.000 0.515 121 E N 4.717 124.774 120.200 -0.238 0.000 2.081 121 E HA 0.385 4.735 4.350 0.000 0.000 0.281 121 E C -1.702 174.864 176.600 -0.057 0.000 0.986 121 E CA -0.768 55.568 56.400 -0.107 0.000 0.796 121 E CB 1.427 31.070 29.700 -0.095 0.000 1.085 121 E HN 0.614 nan 8.360 nan 0.000 0.398 122 L N 5.041 126.301 121.223 0.062 0.000 2.427 122 L HA 0.281 4.621 4.340 0.000 0.000 0.264 122 L C -0.528 176.457 176.870 0.192 0.000 0.989 122 L CA -0.415 54.494 54.840 0.116 0.000 0.865 122 L CB 1.328 43.487 42.059 0.166 0.000 1.209 122 L HN 0.533 nan 8.230 nan 0.000 0.430 123 S N 3.050 118.824 115.700 0.124 0.000 2.584 123 S HA 0.227 4.697 4.470 0.000 0.000 0.270 123 S C 1.028 175.646 174.600 0.030 0.000 1.346 123 S CA -0.236 58.034 58.200 0.116 0.000 1.018 123 S CB 0.833 64.069 63.200 0.059 0.000 0.899 123 S HN 0.701 nan 8.310 nan 0.000 0.542 124 K N 0.769 121.109 120.400 -0.100 0.000 2.209 124 K HA -0.124 4.196 4.320 0.000 0.000 0.204 124 K C 2.263 178.868 176.600 0.008 0.000 1.048 124 K CA 1.384 57.517 56.287 -0.255 0.000 0.940 124 K CB -0.213 31.989 32.500 -0.496 0.000 0.729 124 K HN 0.580 nan 8.250 nan 0.000 0.451 125 Q N 0.700 120.518 119.800 0.030 0.000 2.079 125 Q HA -0.123 4.218 4.340 0.000 0.000 0.200 125 Q C 1.308 177.355 176.000 0.077 0.000 0.974 125 Q CA 1.422 57.261 55.803 0.059 0.000 0.840 125 Q CB 0.136 28.897 28.738 0.038 0.000 0.898 125 Q HN 0.213 nan 8.270 nan 0.000 0.430 126 D N -1.224 119.222 120.400 0.077 0.000 2.323 126 D HA -0.067 4.574 4.640 0.000 0.000 0.209 126 D C -0.260 176.098 176.300 0.096 0.000 0.973 126 D CA 0.150 54.192 54.000 0.069 0.000 0.874 126 D CB -0.101 40.729 40.800 0.050 0.000 0.930 126 D HN 0.193 nan 8.370 nan 0.000 0.521 127 Y N 2.291 122.605 120.300 0.024 0.000 2.610 127 Y HA 0.075 4.625 4.550 0.000 0.000 0.332 127 Y C 0.172 176.123 175.900 0.084 0.000 1.201 127 Y CA 0.234 58.365 58.100 0.052 0.000 1.465 127 Y CB 0.338 38.823 38.460 0.041 0.000 1.283 127 Y HN -0.294 nan 8.280 nan 0.000 0.563 128 R N 6.037 126.176 120.500 -0.602 0.000 2.673 128 R HA 0.462 4.802 4.340 0.000 0.000 0.281 128 R C -2.062 173.883 176.300 -0.592 0.000 0.991 128 R CA -1.220 54.644 56.100 -0.394 0.000 0.896 128 R CB 1.847 32.048 30.300 -0.165 0.000 1.201 128 R HN 0.730 nan 8.270 nan 0.000 0.457 129 L N 2.935 124.030 121.223 -0.212 0.000 2.333 129 L HA 0.592 4.932 4.340 0.000 0.000 0.280 129 L C -0.625 176.304 176.870 0.098 0.000 1.004 129 L CA -0.323 54.507 54.840 -0.017 0.000 0.820 129 L CB 1.595 43.786 42.059 0.220 0.000 1.247 129 L HN 0.700 nan 8.230 nan 0.000 0.416 130 M N 5.891 125.518 119.600 0.044 0.000 2.364 130 M HA 0.593 5.073 4.480 0.000 0.000 0.334 130 M C -1.627 174.705 176.300 0.054 0.000 1.107 130 M CA -0.412 54.902 55.300 0.024 0.000 0.988 130 M CB 1.312 33.910 32.600 -0.004 0.000 1.673 130 M HN 0.594 nan 8.290 nan 0.000 0.441 131 I N 5.845 126.437 120.570 0.037 0.000 2.418 131 I HA 0.433 4.603 4.170 0.000 0.000 0.287 131 I C -0.677 175.427 176.117 -0.022 0.000 1.008 131 I CA -0.682 60.634 61.300 0.027 0.000 1.104 131 I CB 1.483 39.530 38.000 0.080 0.000 1.264 131 I HN 0.779 nan 8.210 nan 0.000 0.438 132 N N 4.468 123.142 118.700 -0.045 0.000 2.972 132 N HA 0.724 5.464 4.740 0.000 0.000 0.262 132 N C -0.093 175.334 175.510 -0.139 0.000 1.478 132 N CA 0.084 53.093 53.050 -0.068 0.000 0.841 132 N CB 2.164 40.627 38.487 -0.040 0.000 1.512 132 N HN 0.732 nan 8.380 nan 0.000 0.548 133 G N -0.007 108.709 108.800 -0.140 0.000 2.601 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.224 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.224 133 G C -0.770 174.054 174.900 -0.126 0.000 1.171 133 G CA -0.115 44.857 45.100 -0.213 0.000 1.009 133 G HN 0.573 nan 8.290 nan 0.000 0.589 134 L N 1.972 123.116 121.223 -0.132 0.000 2.533 134 L HA 0.454 4.794 4.340 0.000 0.000 0.239 134 L C 0.788 177.628 176.870 -0.050 0.000 1.376 134 L CA -0.203 54.602 54.840 -0.058 0.000 1.240 134 L CB -0.572 41.473 42.059 -0.023 0.000 1.487 134 L HN 0.728 nan 8.230 nan 0.000 0.419 135 V N -3.769 116.115 119.914 -0.049 0.000 3.001 135 V HA 0.454 4.574 4.120 0.000 0.000 0.314 135 V C 0.850 176.928 176.094 -0.026 0.000 1.099 135 V CA -0.851 61.427 62.300 -0.037 0.000 0.989 135 V CB 2.218 34.016 31.823 -0.040 0.000 1.040 135 V HN 0.142 nan 8.190 nan 0.000 0.434 136 E N 0.967 121.155 120.200 -0.019 0.000 2.106 136 E HA -0.020 4.330 4.350 0.000 0.000 0.192 136 E C 0.453 177.042 176.600 -0.018 0.000 0.984 136 E CA 1.212 57.603 56.400 -0.014 0.000 0.806 136 E CB 0.262 29.956 29.700 -0.009 0.000 0.750 136 E HN 0.717 nan 8.360 nan 0.000 0.458 137 K N 0.947 121.334 120.400 -0.021 0.000 2.601 137 K HA 0.227 4.547 4.320 0.000 0.000 0.249 137 K C -2.837 173.738 176.600 -0.042 0.000 0.966 137 K CA -2.029 54.240 56.287 -0.030 0.000 0.827 137 K CB 2.253 34.736 32.500 -0.028 0.000 1.178 137 K HN -0.214 nan 8.250 nan 0.000 0.437 138 P HA 0.181 nan 4.420 nan 0.000 0.275 138 P C -0.892 176.347 177.300 -0.101 0.000 1.227 138 P CA -0.286 62.776 63.100 -0.063 0.000 0.781 138 P CB 1.037 32.705 31.700 -0.053 0.000 0.906 139 L N 1.987 123.124 121.223 -0.144 0.000 2.354 139 L HA 0.589 4.930 4.340 0.000 0.000 0.264 139 L C -0.338 176.332 176.870 -0.334 0.000 1.008 139 L CA -1.304 53.354 54.840 -0.303 0.000 0.819 139 L CB 2.446 44.203 42.059 -0.504 0.000 1.339 139 L HN 0.068 nan 8.230 nan 0.000 0.420 140 V N 1.598 121.271 119.914 -0.400 0.000 2.540 140 V HA 0.494 4.614 4.120 0.000 0.000 0.302 140 V C -0.886 174.957 176.094 -0.417 0.000 1.035 140 V CA -0.433 61.695 62.300 -0.287 0.000 0.873 140 V CB 1.716 33.453 31.823 -0.143 0.000 0.992 140 V HN 0.361 nan 8.190 nan 0.000 0.428 141 F N 2.043 122.010 119.950 0.028 0.000 2.480 141 F HA 0.645 5.172 4.527 0.000 0.000 0.329 141 F C 0.865 176.712 175.800 0.079 0.000 1.091 141 F CA -0.617 57.425 58.000 0.069 0.000 0.972 141 F CB 2.076 41.143 39.000 0.110 0.000 1.150 141 F HN 0.565 nan 8.300 nan 0.000 0.467 142 T N -1.370 113.351 114.554 0.278 0.000 2.881 142 T HA 0.232 4.582 4.350 0.000 0.000 0.278 142 T C 0.781 175.648 174.700 0.279 0.000 0.982 142 T CA -0.353 61.896 62.100 0.249 0.000 0.989 142 T CB 0.719 69.684 68.868 0.162 0.000 1.058 142 T HN 0.497 nan 8.240 nan 0.000 0.529 143 F N 0.575 120.622 119.950 0.162 0.000 2.171 143 F HA 0.007 4.534 4.527 0.000 0.000 0.300 143 F C 2.562 178.297 175.800 -0.110 0.000 1.090 143 F CA 1.907 59.877 58.000 -0.049 0.000 1.293 143 F CB -0.268 38.618 39.000 -0.189 0.000 1.013 143 F HN 0.925 nan 8.300 nan 0.000 0.486 144 E N 0.052 120.279 120.200 0.046 0.000 2.097 144 E HA -0.270 4.080 4.350 0.000 0.000 0.196 144 E C 1.760 178.308 176.600 -0.088 0.000 1.000 144 E CA 1.843 58.230 56.400 -0.022 0.000 0.804 144 E CB -0.224 29.501 29.700 0.041 0.000 0.740 144 E HN 0.401 nan 8.360 nan 0.000 0.454 145 D N 0.566 120.960 120.400 -0.010 0.000 2.097 145 D HA -0.167 4.474 4.640 0.000 0.000 0.195 145 D C 2.164 178.457 176.300 -0.012 0.000 0.989 145 D CA 0.935 54.959 54.000 0.040 0.000 0.827 145 D CB -0.286 40.679 40.800 0.276 0.000 0.966 145 D HN 0.301 nan 8.370 nan 0.000 0.456 146 L N 0.376 121.519 121.223 -0.132 0.000 2.191 146 L HA -0.098 4.242 4.340 0.000 0.000 0.212 146 L C 2.269 178.987 176.870 -0.253 0.000 1.103 146 L CA 0.422 55.153 54.840 -0.182 0.000 0.769 146 L CB -0.263 41.476 42.059 -0.533 0.000 0.908 146 L HN 0.008 nan 8.230 nan 0.000 0.438 147 L N -0.511 120.428 121.223 -0.474 0.000 2.622 147 L HA -0.083 4.257 4.340 0.000 0.000 0.233 147 L C 2.040 178.860 176.870 -0.084 0.000 1.156 147 L CA 0.578 55.246 54.840 -0.285 0.000 0.866 147 L CB -0.298 41.594 42.059 -0.279 0.000 0.980 147 L HN 0.231 nan 8.230 nan 0.000 0.448 148 R N -1.603 118.842 120.500 -0.091 0.000 2.365 148 R HA 0.172 4.512 4.340 0.000 0.000 0.223 148 R C -0.043 176.148 176.300 -0.180 0.000 0.899 148 R CA -0.245 55.772 56.100 -0.139 0.000 1.059 148 R CB 0.351 30.527 30.300 -0.207 0.000 1.086 148 R HN 0.039 nan 8.270 nan 0.000 0.522 149 F N 1.949 121.862 119.950 -0.063 0.000 2.382 149 F HA 0.259 4.786 4.527 0.000 0.000 0.331 149 F C -1.636 174.143 175.800 -0.034 0.000 1.121 149 F CA -2.597 55.369 58.000 -0.057 0.000 1.183 149 F CB 0.198 39.142 39.000 -0.092 0.000 1.207 149 F HN -0.261 nan 8.300 nan 0.000 0.555 150 P HA 0.104 nan 4.420 nan 0.000 0.265 150 P C -0.874 176.463 177.300 0.062 0.000 1.193 150 P CA 0.127 63.274 63.100 0.079 0.000 0.765 150 P CB 0.451 32.182 31.700 0.051 0.000 0.823 151 R N 1.220 121.742 120.500 0.036 0.000 2.598 151 R HA 0.697 5.037 4.340 0.000 0.000 0.279 151 R C 0.410 176.694 176.300 -0.026 0.000 0.984 151 R CA -0.557 55.552 56.100 0.015 0.000 0.999 151 R CB 1.338 31.665 30.300 0.045 0.000 1.114 151 R HN 0.487 nan 8.270 nan 0.000 0.493 152 T N -2.512 112.008 114.554 -0.056 0.000 2.864 152 T HA 0.516 4.866 4.350 0.000 0.000 0.289 152 T C -0.428 174.236 174.700 -0.059 0.000 1.082 152 T CA -0.781 61.279 62.100 -0.066 0.000 1.009 152 T CB 2.152 70.961 68.868 -0.099 0.000 1.234 152 T HN 0.428 nan 8.240 nan 0.000 0.526 153 T N -0.194 114.331 114.554 -0.049 0.000 2.909 153 T HA 0.703 5.053 4.350 0.000 0.000 0.299 153 T C -1.368 173.321 174.700 -0.018 0.000 1.073 153 T CA -0.332 61.756 62.100 -0.020 0.000 0.999 153 T CB 1.907 70.769 68.868 -0.011 0.000 1.098 153 T HN 1.035 nan 8.240 nan 0.000 0.477 154 T N 1.718 116.288 114.554 0.026 0.000 2.894 154 T HA 0.623 4.973 4.350 0.000 0.000 0.309 154 T C -1.331 173.445 174.700 0.126 0.000 1.208 154 T CA -0.350 61.773 62.100 0.039 0.000 1.016 154 T CB 1.747 70.602 68.868 -0.022 0.000 1.192 154 T HN 0.623 nan 8.240 nan 0.000 0.491 155 T N 2.758 117.378 114.554 0.110 0.000 2.770 155 T HA 0.789 5.139 4.350 0.000 0.000 0.283 155 T C -0.722 174.092 174.700 0.190 0.000 0.988 155 T CA -0.465 61.719 62.100 0.140 0.000 0.957 155 T CB 0.993 69.911 68.868 0.083 0.000 0.930 155 T HN 0.900 nan 8.240 nan 0.000 0.443 156 A N 3.127 126.126 122.820 0.299 0.000 2.547 156 A HA 0.756 5.076 4.320 0.000 0.000 0.297 156 A C -0.880 176.928 177.584 0.373 0.000 1.056 156 A CA -1.065 51.151 52.037 0.299 0.000 0.688 156 A CB 0.961 20.128 19.000 0.278 0.000 1.282 156 A HN 0.818 nan 8.150 nan 0.000 0.400 157 F N 0.444 120.544 119.950 0.249 0.000 2.396 157 F HA 0.614 5.142 4.527 0.000 0.000 0.343 157 F C 0.076 175.807 175.800 -0.115 0.000 1.104 157 F CA -1.427 56.597 58.000 0.041 0.000 1.161 157 F CB 0.669 39.590 39.000 -0.133 0.000 1.146 157 F HN 0.534 nan 8.300 nan 0.000 0.522 158 C N 5.471 124.552 119.300 -0.365 0.000 2.258 158 C HA 0.442 4.903 4.460 0.000 0.000 0.321 158 C C -0.384 174.347 174.990 -0.432 0.000 1.168 158 C CA -0.323 58.068 59.018 -1.046 0.000 1.531 158 C CB -1.078 25.723 27.740 -1.565 0.000 2.095 158 C HN 0.997 nan 8.230 nan 0.000 0.449 159 E N 4.757 124.876 120.200 -0.136 0.000 2.145 159 E HA 0.332 4.682 4.350 0.000 0.000 0.270 159 E C -0.378 176.190 176.600 -0.054 0.000 0.906 159 E CA -0.455 55.903 56.400 -0.069 0.000 0.761 159 E CB 1.110 30.890 29.700 0.132 0.000 1.116 159 E HN 0.866 nan 8.360 nan 0.000 0.408 160 C N 4.245 123.485 119.300 -0.100 0.000 2.642 160 C HA 0.204 4.664 4.460 0.000 0.000 0.420 160 C C 1.949 176.978 174.990 0.065 0.000 1.349 160 C CA 0.488 59.521 59.018 0.025 0.000 1.821 160 C CB -0.526 27.234 27.740 0.034 0.000 2.637 160 C HN 0.943 nan 8.230 nan 0.000 0.605 161 A N 4.342 127.234 122.820 0.119 0.000 1.986 161 A HA -0.034 4.286 4.320 0.000 0.000 0.220 161 A C 2.139 179.879 177.584 0.260 0.000 1.171 161 A CA 2.190 54.281 52.037 0.090 0.000 0.640 161 A CB -0.681 18.398 19.000 0.131 0.000 0.811 161 A HN 1.531 nan 8.150 nan 0.000 0.451 162 A N -0.614 122.420 122.820 0.357 0.000 2.238 162 A HA 0.145 4.465 4.320 0.000 0.000 0.208 162 A C 0.845 178.494 177.584 0.109 0.000 1.177 162 A CA 0.072 52.265 52.037 0.259 0.000 0.804 162 A CB -0.647 18.499 19.000 0.243 0.000 0.823 162 A HN 0.470 nan 8.150 nan 0.000 0.482 163 N N 0.624 119.362 118.700 0.062 0.000 2.440 163 N HA 0.292 5.032 4.740 0.000 0.000 0.265 163 N C 1.226 176.742 175.510 0.009 0.000 1.239 163 N CA 1.493 54.555 53.050 0.020 0.000 0.909 163 N CB 0.168 38.644 38.487 -0.018 0.000 1.066 163 N HN 0.549 nan 8.380 nan 0.000 0.474 164 G N 1.995 110.804 108.800 0.014 0.000 2.184 164 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 164 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 164 G C 1.050 175.865 174.900 -0.141 0.000 0.975 164 G CA 0.672 45.732 45.100 -0.066 0.000 0.642 164 G HN 0.829 nan 8.290 nan 0.000 0.536 165 G N 0.867 109.639 108.800 -0.048 0.000 2.422 165 G HA2 0.028 3.988 3.960 0.000 0.000 0.218 165 G HA3 0.028 3.988 3.960 0.000 0.000 0.218 165 G C 1.835 176.795 174.900 0.101 0.000 1.140 165 G CA 1.828 46.942 45.100 0.022 0.000 0.775 165 G HN 0.956 nan 8.290 nan 0.000 0.545 166 M N 0.384 120.026 119.600 0.071 0.000 2.549 166 M HA 0.111 4.591 4.480 0.000 0.000 0.260 166 M C 0.997 177.367 176.300 0.117 0.000 1.076 166 M CA 1.249 56.618 55.300 0.115 0.000 1.090 166 M CB -0.531 32.129 32.600 0.099 0.000 1.418 166 M HN 0.018 nan 8.290 nan 0.000 0.486 167 E N -0.611 119.612 120.200 0.039 0.000 2.474 167 E HA 0.017 4.367 4.350 0.000 0.000 0.195 167 E C 1.425 178.043 176.600 0.030 0.000 1.039 167 E CA 0.082 56.489 56.400 0.011 0.000 0.881 167 E CB -0.429 29.235 29.700 -0.061 0.000 0.970 167 E HN 0.717 nan 8.360 nan 0.000 0.486 168 W N 1.126 122.442 121.300 0.027 0.000 2.363 168 W HA -0.095 4.565 4.660 0.000 0.000 0.296 168 W C 2.049 178.576 176.519 0.014 0.000 1.212 168 W CA 1.277 58.632 57.345 0.017 0.000 1.260 168 W CB 0.166 29.630 29.460 0.006 0.000 1.131 168 W HN 0.150 nan 8.180 nan 0.000 0.530 169 G N -1.018 107.944 108.800 0.270 0.000 3.233 169 G HA2 0.476 4.436 3.960 0.000 0.000 0.234 169 G HA3 0.476 4.436 3.960 0.000 0.000 0.234 169 G C 0.171 175.136 174.900 0.108 0.000 1.137 169 G CA 0.376 45.574 45.100 0.163 0.000 0.763 169 G HN 0.348 nan 8.290 nan 0.000 0.549 170 G N -1.250 107.610 108.800 0.100 0.000 2.352 170 G HA2 0.528 4.488 3.960 0.000 0.000 0.283 170 G HA3 0.528 4.488 3.960 0.000 0.000 0.283 170 G C -1.336 173.598 174.900 0.058 0.000 1.308 170 G CA -0.096 45.042 45.100 0.065 0.000 0.892 170 G HN 0.954 nan 8.290 nan 0.000 0.504 171 A N -0.459 122.393 122.820 0.053 0.000 2.253 171 A HA 0.727 5.048 4.320 0.000 0.000 0.316 171 A C 0.577 178.205 177.584 0.074 0.000 1.327 171 A CA 0.069 52.144 52.037 0.064 0.000 0.917 171 A CB 0.982 20.023 19.000 0.070 0.000 1.162 171 A HN 0.617 nan 8.150 nan 0.000 0.535 172 Q N 1.876 121.730 119.800 0.091 0.000 2.580 172 Q HA 0.308 4.648 4.340 0.000 0.000 0.239 172 Q C -0.210 175.851 176.000 0.102 0.000 0.873 172 Q CA 0.365 56.231 55.803 0.106 0.000 0.951 172 Q CB 0.311 29.150 28.738 0.168 0.000 1.172 172 Q HN 0.733 nan 8.270 nan 0.000 0.616 173 L N 1.489 122.768 121.223 0.092 0.000 2.334 173 L HA 0.351 4.691 4.340 0.000 0.000 0.272 173 L C -0.489 176.415 176.870 0.056 0.000 1.020 173 L CA -0.456 54.401 54.840 0.028 0.000 0.812 173 L CB 1.668 43.707 42.059 -0.033 0.000 1.264 173 L HN 0.033 nan 8.230 nan 0.000 0.439 174 E N 1.729 121.921 120.200 -0.012 0.000 2.103 174 E HA 0.556 4.906 4.350 0.000 0.000 0.254 174 E C -0.296 176.361 176.600 0.095 0.000 0.940 174 E CA -0.405 56.015 56.400 0.033 0.000 0.771 174 E CB 1.346 31.029 29.700 -0.028 0.000 1.153 174 E HN 0.762 nan 8.360 nan 0.000 0.428 175 G N 0.834 109.706 108.800 0.120 0.000 2.521 175 G HA2 -0.158 3.802 3.960 0.000 0.000 0.589 175 G HA3 -0.158 3.802 3.960 0.000 0.000 0.589 175 G C 0.558 175.513 174.900 0.091 0.000 1.501 175 G CA -0.597 44.520 45.100 0.029 0.000 0.887 175 G HN 0.627 nan 8.290 nan 0.000 0.654 176 C N 1.023 120.354 119.300 0.052 0.000 2.432 176 C HA 0.029 4.489 4.460 0.000 0.000 0.282 176 C C 2.420 177.421 174.990 0.019 0.000 1.388 176 C CA 1.774 60.916 59.018 0.207 0.000 1.777 176 C CB -1.106 26.844 27.740 0.351 0.000 1.882 176 C HN 0.960 nan 8.230 nan 0.000 0.520 177 Q N 0.056 119.743 119.800 -0.188 0.000 2.112 177 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 177 Q C 1.910 177.632 176.000 -0.464 0.000 0.987 177 Q CA 2.324 57.923 55.803 -0.340 0.000 0.858 177 Q CB -0.301 28.031 28.738 -0.677 0.000 0.905 177 Q HN 0.823 nan 8.270 nan 0.000 0.420 178 Y N -0.561 119.580 120.300 -0.265 0.000 2.269 178 Y HA -0.016 4.535 4.550 0.000 0.000 0.294 178 Y C 2.677 178.387 175.900 -0.316 0.000 1.120 178 Y CA 1.406 59.121 58.100 -0.642 0.000 1.159 178 Y CB -0.453 37.682 38.460 -0.543 0.000 1.024 178 Y HN 0.303 nan 8.280 nan 0.000 0.532 179 T N -3.090 111.496 114.554 0.053 0.000 3.081 179 T HA 0.044 4.394 4.350 0.000 0.000 0.255 179 T C 1.155 175.911 174.700 0.094 0.000 1.113 179 T CA 0.828 62.980 62.100 0.088 0.000 1.082 179 T CB 0.022 68.970 68.868 0.133 0.000 0.939 179 T HN 0.150 nan 8.240 nan 0.000 0.506 180 Q N -0.209 119.657 119.800 0.109 0.000 2.081 180 Q HA 0.400 4.740 4.340 0.000 0.000 0.220 180 Q C 1.735 177.756 176.000 0.035 0.000 0.775 180 Q CA 0.154 56.024 55.803 0.112 0.000 0.983 180 Q CB 0.679 29.532 28.738 0.192 0.000 1.188 180 Q HN 0.508 nan 8.270 nan 0.000 0.458 181 G N 0.146 108.986 108.800 0.067 0.000 3.088 181 G HA2 0.075 4.036 3.960 0.000 0.000 0.212 181 G HA3 0.075 4.036 3.960 0.000 0.000 0.212 181 G C 0.404 175.186 174.900 -0.196 0.000 1.173 181 G CA -0.193 44.913 45.100 0.010 0.000 0.779 181 G HN 0.182 nan 8.290 nan 0.000 0.540 182 M N 1.152 120.524 119.600 -0.380 0.000 3.706 182 M HA 0.459 4.939 4.480 0.000 0.000 0.204 182 M C -0.517 174.901 176.300 -1.470 0.000 1.455 182 M CA 0.392 54.987 55.300 -1.176 0.000 1.659 182 M CB -0.162 32.012 32.600 -0.710 0.000 1.076 182 M HN 0.095 nan 8.290 nan 0.000 0.577 183 I N 0.736 120.582 120.570 -1.206 0.000 2.842 183 I HA 0.478 4.648 4.170 0.000 0.000 0.297 183 I C -1.413 174.631 176.117 -0.121 0.000 1.380 183 I CA -0.586 60.342 61.300 -0.619 0.000 1.018 183 I CB 2.036 39.687 38.000 -0.583 0.000 1.311 183 I HN 0.580 nan 8.210 nan 0.000 0.439 184 H N 4.056 123.155 119.070 0.049 0.000 2.990 184 H HA 0.577 5.134 4.556 0.000 0.000 0.343 184 H C -1.753 173.566 175.328 -0.015 0.000 1.270 184 H CA -1.064 54.995 56.048 0.019 0.000 1.118 184 H CB 1.333 31.121 29.762 0.043 0.000 1.861 184 H HN 0.481 nan 8.280 nan 0.000 0.544 185 N N 1.548 120.374 118.700 0.210 0.000 2.519 185 N HA 0.342 5.082 4.740 0.000 0.000 0.291 185 N C -1.584 173.955 175.510 0.047 0.000 1.107 185 N CA -0.410 52.736 53.050 0.159 0.000 0.904 185 N CB 1.329 39.872 38.487 0.094 0.000 1.500 185 N HN 0.660 nan 8.380 nan 0.000 0.510 186 M N 1.047 120.643 119.600 -0.008 0.000 2.619 186 M HA 0.298 4.778 4.480 0.000 0.000 0.297 186 M C -0.425 175.661 176.300 -0.356 0.000 1.229 186 M CA -0.819 54.301 55.300 -0.300 0.000 0.860 186 M CB 2.779 34.990 32.600 -0.649 0.000 1.741 186 M HN 0.351 nan 8.290 nan 0.000 0.462 187 E N 1.660 121.675 120.200 -0.309 0.000 2.152 187 E HA 0.262 4.612 4.350 0.000 0.000 0.285 187 E C -1.887 174.545 176.600 -0.281 0.000 1.043 187 E CA -0.113 56.173 56.400 -0.189 0.000 0.839 187 E CB 0.655 30.300 29.700 -0.092 0.000 1.069 187 E HN 0.428 nan 8.360 nan 0.000 0.399 188 Y N 2.311 122.626 120.300 0.025 0.000 2.387 188 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 188 Y C -0.017 175.880 175.900 -0.005 0.000 1.067 188 Y CA -0.713 57.396 58.100 0.015 0.000 1.114 188 Y CB 1.811 40.252 38.460 -0.032 0.000 1.208 188 Y HN 0.207 nan 8.280 nan 0.000 0.458 189 V N 2.052 122.091 119.914 0.209 0.000 2.656 189 V HA 0.954 5.074 4.120 0.000 0.000 0.307 189 V C 0.081 176.212 176.094 0.062 0.000 1.051 189 V CA -0.260 62.116 62.300 0.125 0.000 0.893 189 V CB 1.391 33.274 31.823 0.100 0.000 0.999 189 V HN 1.009 nan 8.190 nan 0.000 0.426 190 G N 2.699 111.420 108.800 -0.132 0.000 2.474 190 G HA2 0.537 4.497 3.960 0.000 0.000 0.234 190 G HA3 0.537 4.497 3.960 0.000 0.000 0.234 190 G C -1.855 172.841 174.900 -0.341 0.000 1.204 190 G CA -0.275 44.515 45.100 -0.517 0.000 0.939 190 G HN 0.611 nan 8.290 nan 0.000 0.491 191 V N 2.295 121.932 119.914 -0.461 0.000 2.540 191 V HA 0.578 4.698 4.120 0.000 0.000 0.302 191 V C -2.232 173.662 176.094 -0.334 0.000 1.035 191 V CA -1.468 60.663 62.300 -0.282 0.000 0.873 191 V CB 2.191 33.879 31.823 -0.225 0.000 0.992 191 V HN 0.584 nan 8.190 nan 0.000 0.428 192 P HA 0.190 nan 4.420 nan 0.000 0.268 192 P C 1.036 178.140 177.300 -0.326 0.000 1.205 192 P CA -0.002 62.925 63.100 -0.287 0.000 0.771 192 P CB 0.868 32.436 31.700 -0.221 0.000 0.858 193 L N 1.884 122.899 121.223 -0.347 0.000 2.127 193 L HA -0.230 4.110 4.340 0.000 0.000 0.211 193 L C 2.525 179.222 176.870 -0.288 0.000 1.089 193 L CA 2.225 56.858 54.840 -0.344 0.000 0.757 193 L CB -1.029 40.808 42.059 -0.370 0.000 0.899 193 L HN 0.465 nan 8.230 nan 0.000 0.434 194 S N -0.806 114.744 115.700 -0.249 0.000 2.383 194 S HA -0.201 4.269 4.470 0.000 0.000 0.229 194 S C 1.940 176.439 174.600 -0.168 0.000 1.030 194 S CA 1.451 59.537 58.200 -0.190 0.000 1.002 194 S CB -0.891 62.211 63.200 -0.164 0.000 0.829 194 S HN 0.245 nan 8.310 nan 0.000 0.467 195 V N 1.538 121.335 119.914 -0.195 0.000 2.453 195 V HA 0.023 4.143 4.120 0.000 0.000 0.247 195 V C 2.337 178.281 176.094 -0.250 0.000 1.048 195 V CA 1.466 63.671 62.300 -0.157 0.000 1.049 195 V CB -0.523 31.232 31.823 -0.113 0.000 0.672 195 V HN 0.559 nan 8.190 nan 0.000 0.457 196 L N -0.907 120.043 121.223 -0.456 0.000 2.056 196 L HA -0.154 4.186 4.340 0.000 0.000 0.207 196 L C 2.390 179.156 176.870 -0.174 0.000 1.078 196 L CA 1.509 56.026 54.840 -0.538 0.000 0.749 196 L CB -0.533 41.154 42.059 -0.620 0.000 0.901 196 L HN 0.292 nan 8.230 nan 0.000 0.433 197 L N -0.252 120.877 121.223 -0.155 0.000 2.093 197 L HA -0.165 4.175 4.340 0.000 0.000 0.208 197 L C 2.882 179.733 176.870 -0.033 0.000 1.085 197 L CA 0.961 55.753 54.840 -0.080 0.000 0.755 197 L CB -0.706 41.285 42.059 -0.114 0.000 0.904 197 L HN 0.235 nan 8.230 nan 0.000 0.435 198 A N -0.366 122.433 122.820 -0.036 0.000 1.978 198 A HA -0.205 4.115 4.320 0.000 0.000 0.220 198 A C 2.200 179.816 177.584 0.053 0.000 1.170 198 A CA 1.465 53.503 52.037 0.002 0.000 0.636 198 A CB -0.311 18.690 19.000 0.001 0.000 0.810 198 A HN 0.325 nan 8.150 nan 0.000 0.448 199 E N -0.139 120.129 120.200 0.113 0.000 2.110 199 E HA -0.125 4.225 4.350 0.000 0.000 0.193 199 E C 2.260 178.932 176.600 0.120 0.000 0.988 199 E CA 1.356 57.866 56.400 0.184 0.000 0.804 199 E CB -0.515 29.421 29.700 0.393 0.000 0.745 199 E HN 0.600 nan 8.360 nan 0.000 0.458 200 A N -0.003 122.874 122.820 0.096 0.000 1.975 200 A HA 0.266 4.586 4.320 0.000 0.000 0.215 200 A C 1.236 178.828 177.584 0.013 0.000 1.170 200 A CA 1.151 53.213 52.037 0.042 0.000 0.656 200 A CB -0.168 18.851 19.000 0.032 0.000 0.821 200 A HN 0.250 nan 8.150 nan 0.000 0.449 201 G N -0.532 108.274 108.800 0.010 0.000 2.940 201 G HA2 -0.008 3.952 3.960 0.000 0.000 0.273 201 G HA3 -0.008 3.952 3.960 0.000 0.000 0.273 201 G C -0.362 174.529 174.900 -0.015 0.000 1.030 201 G CA -0.245 44.853 45.100 -0.003 0.000 1.066 201 G HN 0.855 nan 8.290 nan 0.000 0.466 202 V N 3.105 123.005 119.914 -0.024 0.000 2.521 202 V HA 0.195 4.315 4.120 0.000 0.000 0.286 202 V C 1.250 177.331 176.094 -0.023 0.000 1.034 202 V CA 0.173 62.455 62.300 -0.031 0.000 1.045 202 V CB 1.029 32.825 31.823 -0.044 0.000 0.974 202 V HN 0.675 nan 8.190 nan 0.000 0.480 203 K N 6.008 126.397 120.400 -0.018 0.000 2.258 203 K HA 0.215 4.535 4.320 0.000 0.000 0.264 203 K C -1.541 175.057 176.600 -0.004 0.000 1.007 203 K CA -1.280 55.002 56.287 -0.009 0.000 0.941 203 K CB 0.506 33.003 32.500 -0.004 0.000 0.966 203 K HN 0.348 nan 8.250 nan 0.000 0.480 204 P HA -0.143 nan 4.420 nan 0.000 0.219 204 P C 0.059 177.369 177.300 0.016 0.000 1.146 204 P CA 1.198 64.299 63.100 0.003 0.000 0.808 204 P CB 0.274 31.977 31.700 0.005 0.000 0.779 205 E N -0.726 119.490 120.200 0.026 0.000 2.418 205 E HA 0.056 4.407 4.350 0.000 0.000 0.197 205 E C 1.363 178.002 176.600 0.066 0.000 1.026 205 E CA 0.410 56.839 56.400 0.048 0.000 0.862 205 E CB -0.840 28.890 29.700 0.049 0.000 0.799 205 E HN 0.139 nan 8.360 nan 0.000 0.518 206 G N 1.000 109.825 108.800 0.042 0.000 2.621 206 G HA2 0.006 3.966 3.960 0.000 0.000 0.306 206 G HA3 0.006 3.966 3.960 0.000 0.000 0.306 206 G C 0.564 175.492 174.900 0.047 0.000 0.893 206 G CA -0.395 44.735 45.100 0.051 0.000 1.486 206 G HN -0.077 nan 8.290 nan 0.000 0.477 207 K N 1.115 121.580 120.400 0.109 0.000 2.352 207 K HA 0.102 4.422 4.320 0.000 0.000 0.194 207 K C -0.245 176.270 176.600 -0.143 0.000 1.038 207 K CA 0.163 56.453 56.287 0.004 0.000 1.023 207 K CB 0.539 33.090 32.500 0.085 0.000 0.840 207 K HN 0.598 nan 8.250 nan 0.000 0.519 208 W N 0.501 121.834 121.300 0.056 0.000 2.936 208 W HA 0.493 5.153 4.660 0.000 0.000 0.338 208 W C -0.805 175.779 176.519 0.109 0.000 1.121 208 W CA -0.703 56.690 57.345 0.080 0.000 1.209 208 W CB 1.126 30.654 29.460 0.115 0.000 1.420 208 W HN -0.246 nan 8.180 nan 0.000 0.516 209 L N 3.412 124.851 121.223 0.360 0.000 2.341 209 L HA 0.552 4.892 4.340 0.000 0.000 0.278 209 L C -1.519 175.631 176.870 0.467 0.000 1.005 209 L CA -0.977 54.023 54.840 0.268 0.000 0.818 209 L CB 1.124 43.193 42.059 0.017 0.000 1.259 209 L HN 0.512 nan 8.230 nan 0.000 0.418 210 Y N 4.854 125.349 120.300 0.324 0.000 2.331 210 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 210 Y C -0.443 175.598 175.900 0.235 0.000 0.976 210 Y CA -0.649 57.656 58.100 0.342 0.000 1.137 210 Y CB 1.518 40.233 38.460 0.425 0.000 1.172 210 Y HN 0.665 nan 8.280 nan 0.000 0.478 211 A N 6.093 128.807 122.820 -0.177 0.000 2.318 211 A HA 0.682 5.002 4.320 0.000 0.000 0.324 211 A C -1.131 176.229 177.584 -0.375 0.000 1.170 211 A CA -0.682 51.241 52.037 -0.190 0.000 0.810 211 A CB 0.630 19.576 19.000 -0.089 0.000 1.198 211 A HN 0.828 nan 8.150 nan 0.000 0.484 212 E N 1.592 121.665 120.200 -0.212 0.000 2.343 212 E HA 0.681 5.031 4.350 0.000 0.000 0.270 212 E C 0.115 176.731 176.600 0.026 0.000 0.895 212 E CA -0.887 55.441 56.400 -0.120 0.000 0.767 212 E CB 1.610 31.280 29.700 -0.051 0.000 1.248 212 E HN 0.666 nan 8.360 nan 0.000 0.440 213 G N -0.030 108.824 108.800 0.090 0.000 2.528 213 G HA2 0.437 4.398 3.960 0.000 0.000 0.289 213 G HA3 0.437 4.398 3.960 0.000 0.000 0.289 213 G C 0.464 175.469 174.900 0.175 0.000 1.192 213 G CA -0.428 44.788 45.100 0.192 0.000 0.921 213 G HN 0.639 nan 8.290 nan 0.000 0.512 214 A N -0.094 122.857 122.820 0.218 0.000 2.167 214 A HA 0.142 4.462 4.320 0.000 0.000 0.214 214 A C 1.187 178.796 177.584 0.041 0.000 1.151 214 A CA 0.911 53.016 52.037 0.113 0.000 0.735 214 A CB -0.499 18.573 19.000 0.119 0.000 0.802 214 A HN 0.739 nan 8.150 nan 0.000 0.467 215 D N -0.672 119.761 120.400 0.056 0.000 2.371 215 D HA 0.353 4.994 4.640 0.000 0.000 0.242 215 D C 1.157 177.468 176.300 0.018 0.000 1.218 215 D CA 0.226 54.199 54.000 -0.046 0.000 0.945 215 D CB 0.873 41.623 40.800 -0.083 0.000 1.137 215 D HN 0.011 nan 8.370 nan 0.000 0.464 216 A N 0.908 123.725 122.820 -0.005 0.000 1.940 216 A HA -0.204 4.116 4.320 0.000 0.000 0.219 216 A C 2.169 179.794 177.584 0.068 0.000 1.176 216 A CA 2.473 54.526 52.037 0.027 0.000 0.631 216 A CB -0.998 18.011 19.000 0.016 0.000 0.814 216 A HN 0.691 nan 8.150 nan 0.000 0.446 217 S N -0.788 114.971 115.700 0.099 0.000 2.453 217 S HA -0.077 4.393 4.470 0.000 0.000 0.231 217 S C 1.483 176.147 174.600 0.107 0.000 1.005 217 S CA 1.741 60.016 58.200 0.126 0.000 0.949 217 S CB -0.432 62.887 63.200 0.199 0.000 0.774 217 S HN 2.015 nan 8.310 nan 0.000 0.510 218 S N 2.313 118.084 115.700 0.118 0.000 1.891 218 S HA -0.466 4.005 4.470 0.000 0.000 0.224 218 S C 0.705 175.358 174.600 0.089 0.000 0.993 218 S CA 1.755 60.023 58.200 0.112 0.000 1.595 218 S CB -2.938 60.331 63.200 0.116 0.000 2.103 218 S HN 1.161 nan 8.310 nan 0.000 0.555 219 N N 2.397 121.127 118.700 0.050 0.000 2.735 219 N HA -0.146 4.594 4.740 0.000 0.000 0.248 219 N C 0.189 175.688 175.510 -0.019 0.000 1.083 219 N CA 1.017 54.063 53.050 -0.007 0.000 0.703 219 N CB -1.670 36.836 38.487 0.031 0.000 1.005 219 N HN 1.443 nan 8.380 nan 0.000 0.550 220 G N 0.872 109.667 108.800 -0.008 0.000 2.398 220 G HA2 0.330 4.290 3.960 0.000 0.000 0.246 220 G HA3 0.330 4.290 3.960 0.000 0.000 0.246 220 G C 0.078 174.940 174.900 -0.063 0.000 1.289 220 G CA -0.035 44.935 45.100 -0.216 0.000 0.869 220 G HN 0.282 nan 8.290 nan 0.000 0.543 221 R N 0.870 121.262 120.500 -0.180 0.000 2.725 221 R HA 0.449 4.789 4.340 0.000 0.000 0.277 221 R C -0.814 175.569 176.300 0.138 0.000 0.987 221 R CA -0.779 55.331 56.100 0.017 0.000 0.901 221 R CB 2.044 32.289 30.300 -0.091 0.000 1.207 221 R HN 0.496 nan 8.270 nan 0.000 0.463 222 S N 2.147 117.952 115.700 0.174 0.000 2.508 222 S HA 0.665 5.135 4.470 0.000 0.000 0.284 222 S C -0.781 173.895 174.600 0.127 0.000 1.192 222 S CA -0.384 58.002 58.200 0.310 0.000 1.070 222 S CB 0.541 63.841 63.200 0.167 0.000 1.004 222 S HN 0.279 nan 8.310 nan 0.000 0.493 223 F N 3.241 123.321 119.950 0.216 0.000 2.540 223 F HA 0.474 5.001 4.527 0.000 0.000 0.317 223 F C -2.261 173.373 175.800 -0.276 0.000 1.104 223 F CA -2.469 55.459 58.000 -0.120 0.000 0.913 223 F CB 1.572 40.451 39.000 -0.201 0.000 1.170 223 F HN 0.294 nan 8.300 nan 0.000 0.450 224 P HA 0.027 nan 4.420 nan 0.000 0.271 224 P C 0.546 177.594 177.300 -0.421 0.000 1.216 224 P CA -0.290 62.307 63.100 -0.837 0.000 0.776 224 P CB 0.998 32.260 31.700 -0.731 0.000 0.881 225 M N 2.427 121.797 119.600 -0.383 0.000 2.279 225 M HA -0.157 4.323 4.480 0.000 0.000 0.264 225 M C 1.924 178.089 176.300 -0.226 0.000 1.062 225 M CA 1.681 56.835 55.300 -0.243 0.000 1.099 225 M CB -1.221 31.268 32.600 -0.185 0.000 1.394 225 M HN 0.498 nan 8.290 nan 0.000 0.426 226 E N -0.595 119.473 120.200 -0.219 0.000 2.118 226 E HA -0.294 4.057 4.350 0.000 0.000 0.195 226 E C 1.889 178.367 176.600 -0.203 0.000 0.992 226 E CA 1.475 57.774 56.400 -0.169 0.000 0.804 226 E CB -0.009 29.622 29.700 -0.114 0.000 0.741 226 E HN 0.366 nan 8.360 nan 0.000 0.458 227 K N 0.243 120.487 120.400 -0.261 0.000 2.031 227 K HA -0.078 4.242 4.320 0.000 0.000 0.205 227 K C 1.942 178.286 176.600 -0.426 0.000 1.049 227 K CA 1.304 57.349 56.287 -0.404 0.000 0.939 227 K CB -0.515 31.578 32.500 -0.677 0.000 0.717 227 K HN 0.034 nan 8.250 nan 0.000 0.438 228 V N 1.034 120.720 119.914 -0.381 0.000 2.278 228 V HA -0.295 3.825 4.120 0.000 0.000 0.251 228 V C 2.303 178.198 176.094 -0.330 0.000 1.062 228 V CA 1.966 64.028 62.300 -0.396 0.000 1.038 228 V CB -0.496 31.124 31.823 -0.339 0.000 0.646 228 V HN 0.387 nan 8.190 nan 0.000 0.447 229 M N -0.618 118.825 119.600 -0.261 0.000 2.562 229 M HA -0.009 4.471 4.480 0.000 0.000 0.257 229 M C 1.654 177.833 176.300 -0.203 0.000 1.099 229 M CA 0.992 56.166 55.300 -0.211 0.000 1.099 229 M CB -1.108 31.393 32.600 -0.164 0.000 1.427 229 M HN 0.481 nan 8.290 nan 0.000 0.489 230 D N 1.466 121.727 120.400 -0.232 0.000 2.191 230 D HA -0.103 4.537 4.640 0.000 0.000 0.221 230 D C 0.667 176.826 176.300 -0.234 0.000 1.006 230 D CA 1.684 55.559 54.000 -0.209 0.000 0.910 230 D CB 0.242 40.915 40.800 -0.211 0.000 1.031 230 D HN 0.328 nan 8.370 nan 0.000 0.447 231 D N -0.579 119.639 120.400 -0.302 0.000 2.594 231 D HA 0.083 4.724 4.640 0.000 0.000 0.256 231 D C -0.495 175.567 176.300 -0.397 0.000 1.393 231 D CA -0.300 53.517 54.000 -0.305 0.000 0.797 231 D CB -0.316 40.327 40.800 -0.262 0.000 1.110 231 D HN 0.046 nan 8.370 nan 0.000 0.495 232 V N 1.806 121.447 119.914 -0.454 0.000 2.555 232 V HA 0.282 4.402 4.120 0.000 0.000 0.286 232 V C 0.502 176.310 176.094 -0.477 0.000 1.044 232 V CA -0.089 61.890 62.300 -0.535 0.000 1.026 232 V CB 1.135 32.589 31.823 -0.615 0.000 0.981 232 V HN 0.367 nan 8.190 nan 0.000 0.480 233 M N 5.403 124.696 119.600 -0.511 0.000 2.535 233 M HA 0.583 5.063 4.480 0.000 0.000 0.314 233 M C -1.440 174.563 176.300 -0.494 0.000 1.153 233 M CA -1.030 53.991 55.300 -0.465 0.000 0.924 233 M CB 1.913 34.256 32.600 -0.429 0.000 1.710 233 M HN 0.569 nan 8.290 nan 0.000 0.451 234 L N 4.359 125.297 121.223 -0.474 0.000 2.268 234 L HA 0.604 4.944 4.340 0.000 0.000 0.289 234 L C -0.664 175.778 176.870 -0.713 0.000 1.064 234 L CA 0.202 54.758 54.840 -0.473 0.000 0.824 234 L CB 0.553 42.400 42.059 -0.352 0.000 1.202 234 L HN 0.745 nan 8.230 nan 0.000 0.433 235 A N 4.336 126.813 122.820 -0.572 0.000 2.301 235 A HA 0.599 4.919 4.320 0.000 0.000 0.312 235 A C -0.129 177.197 177.584 -0.430 0.000 1.182 235 A CA -0.385 51.340 52.037 -0.521 0.000 0.826 235 A CB 0.229 19.072 19.000 -0.262 0.000 1.134 235 A HN 0.730 nan 8.150 nan 0.000 0.501 236 F N 0.381 120.314 119.950 -0.029 0.000 2.740 236 F HA 0.397 4.924 4.527 0.000 0.000 0.304 236 F C -0.200 175.393 175.800 -0.345 0.000 1.098 236 F CA -0.470 57.407 58.000 -0.205 0.000 1.258 236 F CB -0.084 38.726 39.000 -0.318 0.000 1.061 236 F HN 0.373 nan 8.300 nan 0.000 0.598 237 F N 0.484 120.565 119.950 0.217 0.000 2.532 237 F HA 0.743 5.270 4.527 0.000 0.000 0.321 237 F C -0.059 175.806 175.800 0.109 0.000 1.089 237 F CA -1.552 56.545 58.000 0.163 0.000 0.926 237 F CB 1.690 40.769 39.000 0.130 0.000 1.168 237 F HN -0.184 nan 8.300 nan 0.000 0.459 238 A N 2.389 125.333 122.820 0.206 0.000 2.375 238 A HA 0.601 4.921 4.320 0.000 0.000 0.295 238 A C -0.500 177.048 177.584 -0.059 0.000 1.066 238 A CA -0.865 51.126 52.037 -0.076 0.000 0.722 238 A CB 0.532 19.467 19.000 -0.108 0.000 1.206 238 A HN 0.800 nan 8.150 nan 0.000 0.435 239 N N 1.147 119.768 118.700 -0.132 0.000 2.725 239 N HA -0.210 4.531 4.740 0.000 0.000 0.251 239 N C 1.115 176.632 175.510 0.012 0.000 1.031 239 N CA 2.788 55.796 53.050 -0.071 0.000 0.720 239 N CB -1.063 37.376 38.487 -0.082 0.000 0.930 239 N HN 2.220 nan 8.380 nan 0.000 0.543 240 G N -1.238 107.587 108.800 0.041 0.000 2.317 240 G HA2 -0.327 3.633 3.960 0.000 0.000 0.227 240 G HA3 -0.327 3.633 3.960 0.000 0.000 0.227 240 G C -0.040 174.964 174.900 0.173 0.000 1.042 240 G CA 0.754 45.887 45.100 0.056 0.000 0.623 240 G HN 0.829 nan 8.290 nan 0.000 0.509 241 E N 0.292 120.647 120.200 0.259 0.000 2.370 241 E HA 0.788 5.138 4.350 0.000 0.000 0.259 241 E C 0.410 177.233 176.600 0.373 0.000 0.947 241 E CA -0.556 56.053 56.400 0.348 0.000 0.809 241 E CB 1.311 31.152 29.700 0.234 0.000 1.300 241 E HN 1.126 nan 8.360 nan 0.000 0.419 242 A N 1.114 124.085 122.820 0.252 0.000 2.520 242 A HA 0.175 4.495 4.320 0.000 0.000 0.235 242 A C 0.478 178.161 177.584 0.165 0.000 1.065 242 A CA -0.334 51.769 52.037 0.110 0.000 0.764 242 A CB -0.309 18.805 19.000 0.189 0.000 1.002 242 A HN 0.532 nan 8.150 nan 0.000 0.502 243 L N 2.235 123.553 121.223 0.159 0.000 2.573 243 L HA -0.004 4.336 4.340 0.000 0.000 0.290 243 L C 0.967 177.963 176.870 0.209 0.000 1.247 243 L CA -0.090 54.866 54.840 0.194 0.000 0.876 243 L CB -0.029 42.131 42.059 0.167 0.000 1.123 243 L HN 0.695 nan 8.230 nan 0.000 0.505 244 R N 2.377 122.969 120.500 0.155 0.000 2.738 244 R HA 0.007 4.348 4.340 0.000 0.000 0.268 244 R C 1.072 177.388 176.300 0.026 0.000 1.062 244 R CA -0.205 55.900 56.100 0.009 0.000 1.158 244 R CB 0.187 30.428 30.300 -0.099 0.000 1.046 244 R HN 0.542 nan 8.270 nan 0.000 0.493 245 K N 1.928 122.302 120.400 -0.042 0.000 2.059 245 K HA -0.212 4.108 4.320 0.000 0.000 0.212 245 K C 1.377 178.117 176.600 0.234 0.000 1.050 245 K CA 2.128 58.468 56.287 0.089 0.000 0.927 245 K CB 0.122 32.602 32.500 -0.032 0.000 0.714 245 K HN 0.609 nan 8.250 nan 0.000 0.447 246 E N -0.318 119.898 120.200 0.027 0.000 2.418 246 E HA -0.178 4.172 4.350 0.000 0.000 0.197 246 E C 0.455 177.097 176.600 0.070 0.000 1.026 246 E CA 1.261 57.725 56.400 0.106 0.000 0.862 246 E CB -0.292 29.396 29.700 -0.020 0.000 0.799 246 E HN 0.662 nan 8.360 nan 0.000 0.518 247 H N -0.444 118.652 119.070 0.043 0.000 2.520 247 H HA 0.364 4.920 4.556 0.000 0.000 0.284 247 H C 0.637 175.811 175.328 -0.256 0.000 1.037 247 H CA -0.068 55.925 56.048 -0.091 0.000 1.168 247 H CB 1.060 30.791 29.762 -0.052 0.000 1.497 247 H HN 0.376 nan 8.280 nan 0.000 0.547 248 G N 0.545 109.117 108.800 -0.379 0.000 2.159 248 G HA2 -0.298 3.662 3.960 0.000 0.000 0.170 248 G HA3 -0.298 3.662 3.960 0.000 0.000 0.170 248 G C -0.239 174.523 174.900 -0.230 0.000 1.007 248 G CA -0.556 44.003 45.100 -0.902 0.000 0.672 248 G HN 0.447 nan 8.290 nan 0.000 0.507 249 Y N 2.396 122.695 120.300 -0.001 0.000 2.895 249 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 249 Y C -0.909 175.067 175.900 0.127 0.000 1.261 249 Y CA 0.327 58.448 58.100 0.035 0.000 1.560 249 Y CB 1.012 39.488 38.460 0.027 0.000 1.253 249 Y HN 0.091 nan 8.280 nan 0.000 0.582 250 P HA 0.265 nan 4.420 nan 0.000 0.267 250 P C -1.153 175.905 177.300 -0.403 0.000 1.289 250 P CA 0.508 62.974 63.100 -1.055 0.000 0.866 250 P CB 0.516 31.180 31.700 -1.728 0.000 1.309 251 A N 0.677 123.389 122.820 -0.180 0.000 2.513 251 A HA 0.671 4.991 4.320 0.000 0.000 0.296 251 A C -0.620 176.956 177.584 -0.014 0.000 1.052 251 A CA -0.702 51.343 52.037 0.013 0.000 0.714 251 A CB 1.693 20.732 19.000 0.066 0.000 1.279 251 A HN 0.133 nan 8.150 nan 0.000 0.397 252 R N 1.922 122.377 120.500 -0.074 0.000 2.867 252 R HA 0.834 5.174 4.340 0.000 0.000 0.268 252 R C -1.504 174.675 176.300 -0.203 0.000 1.014 252 R CA -0.897 55.130 56.100 -0.122 0.000 0.946 252 R CB 1.072 31.298 30.300 -0.123 0.000 1.208 252 R HN 0.506 nan 8.270 nan 0.000 0.477 253 L N 1.689 122.784 121.223 -0.213 0.000 2.371 253 L HA 0.394 4.734 4.340 0.000 0.000 0.272 253 L C -0.448 176.092 176.870 -0.550 0.000 1.124 253 L CA -0.992 53.628 54.840 -0.367 0.000 0.816 253 L CB 1.562 43.423 42.059 -0.331 0.000 1.129 253 L HN 0.355 nan 8.230 nan 0.000 0.448 254 V N 3.998 123.404 119.914 -0.846 0.000 2.409 254 V HA 0.294 4.414 4.120 0.000 0.000 0.291 254 V C -0.092 175.175 176.094 -1.378 0.000 1.020 254 V CA -0.475 60.953 62.300 -1.454 0.000 0.848 254 V CB 1.982 33.066 31.823 -1.232 0.000 0.990 254 V HN 0.459 nan 8.190 nan 0.000 0.430 255 V N 6.945 125.703 119.914 -1.927 0.000 2.315 255 V HA 0.300 4.420 4.120 0.000 0.000 0.265 255 V C -2.542 173.168 176.094 -0.640 0.000 1.019 255 V CA -1.895 59.794 62.300 -1.020 0.000 0.824 255 V CB 1.175 32.645 31.823 -0.589 0.000 1.072 255 V HN 0.686 nan 8.190 nan 0.000 0.448 256 P HA 0.203 nan 4.420 nan 0.000 0.263 256 P C 1.191 178.427 177.300 -0.106 0.000 1.195 256 P CA 1.608 64.553 63.100 -0.259 0.000 0.762 256 P CB 0.713 32.267 31.700 -0.244 0.000 0.799 257 G N 0.911 109.683 108.800 -0.047 0.000 2.205 257 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 257 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 257 G C -0.415 174.801 174.900 0.528 0.000 0.980 257 G CA -0.528 44.663 45.100 0.153 0.000 0.632 257 G HN 0.340 nan 8.290 nan 0.000 0.533 258 W N 2.161 123.578 121.300 0.194 0.000 2.516 258 W HA 0.610 5.270 4.660 0.000 0.000 0.343 258 W C 0.768 177.507 176.519 0.367 0.000 1.094 258 W CA -1.457 56.056 57.345 0.281 0.000 1.250 258 W CB 0.552 30.120 29.460 0.180 0.000 1.308 258 W HN 0.418 nan 8.180 nan 0.000 0.588 259 E N 0.309 120.778 120.200 0.449 0.000 2.481 259 E HA 0.097 4.447 4.350 0.000 0.000 0.263 259 E C 1.251 177.968 176.600 0.195 0.000 0.992 259 E CA 0.641 57.198 56.400 0.263 0.000 0.938 259 E CB 0.597 30.395 29.700 0.163 0.000 0.933 259 E HN 0.637 nan 8.360 nan 0.000 0.453 260 G N 3.403 112.192 108.800 -0.018 0.000 2.450 260 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 260 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 260 G C 1.328 176.207 174.900 -0.035 0.000 1.130 260 G CA 0.834 45.796 45.100 -0.230 0.000 0.760 260 G HN 0.829 nan 8.290 nan 0.000 0.557 261 N N 0.101 118.727 118.700 -0.124 0.000 2.258 261 N HA -0.123 4.617 4.740 0.000 0.000 0.187 261 N C 2.016 177.504 175.510 -0.038 0.000 1.012 261 N CA 1.021 53.934 53.050 -0.229 0.000 0.870 261 N CB -0.128 37.797 38.487 -0.937 0.000 0.977 261 N HN 0.182 nan 8.380 nan 0.000 0.434 262 M N -0.694 118.973 119.600 0.111 0.000 2.476 262 M HA -0.071 4.409 4.480 0.000 0.000 0.262 262 M C -0.105 176.406 176.300 0.352 0.000 1.079 262 M CA 0.402 55.812 55.300 0.184 0.000 1.104 262 M CB -0.866 31.848 32.600 0.189 0.000 1.409 262 M HN 0.163 nan 8.290 nan 0.000 0.467 263 W N 1.811 123.118 121.300 0.012 0.000 1.438 263 W HA 0.265 4.925 4.660 0.000 0.000 0.455 263 W C -0.008 176.470 176.519 -0.068 0.000 0.656 263 W CA -0.918 56.400 57.345 -0.044 0.000 2.049 263 W CB -1.455 27.949 29.460 -0.093 0.000 1.683 263 W HN -0.269 nan 8.180 nan 0.000 0.228 264 V N 3.150 123.139 119.914 0.125 0.000 2.557 264 V HA -0.101 4.019 4.120 0.000 0.000 0.301 264 V C 0.862 176.945 176.094 -0.018 0.000 1.026 264 V CA -0.052 62.284 62.300 0.060 0.000 1.137 264 V CB -0.120 31.733 31.823 0.051 0.000 0.917 264 V HN 0.210 nan 8.190 nan 0.000 0.484 265 K N 4.701 125.045 120.400 -0.094 0.000 2.087 265 K HA 0.302 4.622 4.320 0.000 0.000 0.255 265 K C -0.153 176.383 176.600 -0.107 0.000 0.988 265 K CA -0.579 55.477 56.287 -0.385 0.000 0.915 265 K CB 0.809 32.691 32.500 -1.030 0.000 1.043 265 K HN 0.743 nan 8.250 nan 0.000 0.457 266 W N 0.115 121.496 121.300 0.135 0.000 5.770 266 W HA -0.183 4.477 4.660 0.000 0.000 0.389 266 W C 0.085 176.719 176.519 0.192 0.000 1.469 266 W CA -0.006 57.440 57.345 0.168 0.000 0.975 266 W CB -2.286 27.252 29.460 0.130 0.000 2.622 266 W HN 0.301 nan 8.180 nan 0.000 1.500 267 V N 2.620 122.711 119.914 0.296 0.000 2.540 267 V HA 0.116 4.236 4.120 0.000 0.000 0.297 267 V C 1.566 177.784 176.094 0.205 0.000 1.024 267 V CA 1.391 63.811 62.300 0.201 0.000 1.105 267 V CB 1.019 32.896 31.823 0.090 0.000 0.938 267 V HN 0.357 nan 8.190 nan 0.000 0.482 268 R N 5.039 125.596 120.500 0.095 0.000 2.316 268 R HA 0.414 4.754 4.340 0.000 0.000 0.201 268 R C 0.874 177.172 176.300 -0.004 0.000 0.888 268 R CA -0.290 55.802 56.100 -0.013 0.000 1.041 268 R CB 0.438 30.732 30.300 -0.009 0.000 1.115 268 R HN 0.629 nan 8.270 nan 0.000 0.559 269 R N 0.843 121.361 120.500 0.030 0.000 2.566 269 R HA 0.376 4.716 4.340 0.000 0.000 0.271 269 R C -1.801 174.522 176.300 0.037 0.000 1.071 269 R CA -0.608 55.519 56.100 0.045 0.000 0.915 269 R CB 1.705 32.054 30.300 0.081 0.000 1.228 269 R HN 0.114 nan 8.270 nan 0.000 0.449 270 L N 3.613 124.855 121.223 0.031 0.000 2.318 270 L HA 0.555 4.895 4.340 0.000 0.000 0.277 270 L C 0.363 177.249 176.870 0.027 0.000 1.008 270 L CA -0.903 53.943 54.840 0.009 0.000 0.846 270 L CB 1.926 43.953 42.059 -0.053 0.000 1.220 270 L HN 0.763 nan 8.230 nan 0.000 0.423 271 G N 4.388 113.248 108.800 0.101 0.000 2.343 271 G HA2 0.629 4.589 3.960 0.000 0.000 0.319 271 G HA3 0.629 4.589 3.960 0.000 0.000 0.319 271 G C -0.485 174.264 174.900 -0.252 0.000 1.126 271 G CA -0.416 44.634 45.100 -0.083 0.000 0.889 271 G HN 0.293 nan 8.290 nan 0.000 0.457 272 I N 2.213 122.519 120.570 -0.440 0.000 2.339 272 I HA 0.408 4.578 4.170 0.000 0.000 0.290 272 I C -0.752 175.110 176.117 -0.426 0.000 0.994 272 I CA -1.152 59.989 61.300 -0.265 0.000 1.191 272 I CB 0.518 38.438 38.000 -0.134 0.000 1.343 272 I HN 0.363 nan 8.210 nan 0.000 0.458 273 Y N 3.511 123.894 120.300 0.138 0.000 2.633 273 Y HA 0.291 4.842 4.550 0.000 0.000 0.339 273 Y C 1.074 177.078 175.900 0.174 0.000 1.045 273 Y CA -1.010 57.159 58.100 0.116 0.000 1.098 273 Y CB 1.022 39.523 38.460 0.068 0.000 1.296 273 Y HN 0.554 nan 8.280 nan 0.000 0.494 274 D N -0.777 119.808 120.400 0.308 0.000 2.339 274 D HA 0.070 4.710 4.640 0.000 0.000 0.217 274 D C -0.364 176.127 176.300 0.319 0.000 1.050 274 D CA 0.298 54.457 54.000 0.266 0.000 0.856 274 D CB 0.134 41.036 40.800 0.170 0.000 0.922 274 D HN 0.622 nan 8.370 nan 0.000 0.518 275 K N -1.509 119.012 120.400 0.202 0.000 2.555 275 K HA 0.689 5.009 4.320 0.000 0.000 0.279 275 K C -1.142 175.051 176.600 -0.679 0.000 0.986 275 K CA -1.188 55.003 56.287 -0.161 0.000 0.880 275 K CB 1.334 33.784 32.500 -0.084 0.000 1.474 275 K HN -0.113 nan 8.250 nan 0.000 0.433 276 A N 0.991 122.992 122.820 -1.365 0.000 2.445 276 A HA 0.246 4.566 4.320 0.000 0.000 0.242 276 A C 1.035 178.329 177.584 -0.482 0.000 1.075 276 A CA -0.485 50.837 52.037 -1.192 0.000 0.777 276 A CB 0.312 18.510 19.000 -1.337 0.000 1.013 276 A HN 0.535 nan 8.150 nan 0.000 0.493 277 V N 1.694 121.406 119.914 -0.336 0.000 2.548 277 V HA -0.095 4.025 4.120 0.000 0.000 0.249 277 V C 0.654 176.644 176.094 -0.172 0.000 1.055 277 V CA 1.630 63.723 62.300 -0.346 0.000 1.065 277 V CB -1.338 30.160 31.823 -0.541 0.000 0.681 277 V HN 0.998 nan 8.190 nan 0.000 0.462 278 E N 0.936 121.112 120.200 -0.040 0.000 2.287 278 E HA -0.164 4.186 4.350 0.000 0.000 0.229 278 E C 0.463 177.094 176.600 0.051 0.000 1.194 278 E CA 0.567 57.004 56.400 0.060 0.000 0.704 278 E CB -1.798 27.919 29.700 0.029 0.000 1.216 278 E HN 0.785 nan 8.360 nan 0.000 0.381 279 S N -0.260 115.502 115.700 0.102 0.000 2.617 279 S HA 0.272 4.742 4.470 0.000 0.000 0.259 279 S C 1.272 175.951 174.600 0.131 0.000 1.301 279 S CA -0.522 57.754 58.200 0.127 0.000 0.984 279 S CB 2.350 65.707 63.200 0.261 0.000 0.954 279 S HN 0.379 nan 8.310 nan 0.000 0.572 280 R N 0.808 121.380 120.500 0.121 0.000 2.103 280 R HA -0.111 4.229 4.340 0.000 0.000 0.242 280 R C 0.947 177.337 176.300 0.149 0.000 1.142 280 R CA 1.688 57.856 56.100 0.113 0.000 0.960 280 R CB -0.872 29.489 30.300 0.101 0.000 0.858 280 R HN 0.764 nan 8.270 nan 0.000 0.439 281 E N 0.684 120.992 120.200 0.180 0.000 2.485 281 E HA -0.090 4.260 4.350 0.000 0.000 0.194 281 E C 0.501 177.298 176.600 0.329 0.000 1.098 281 E CA 0.474 57.040 56.400 0.276 0.000 0.878 281 E CB 0.119 29.941 29.700 0.203 0.000 0.939 281 E HN 0.679 nan 8.360 nan 0.000 0.503 282 E N -1.029 119.320 120.200 0.249 0.000 2.846 282 E HA 0.065 4.416 4.350 0.000 0.000 0.211 282 E C 0.787 177.503 176.600 0.193 0.000 0.975 282 E CA 0.227 56.789 56.400 0.269 0.000 1.211 282 E CB 0.244 30.145 29.700 0.336 0.000 1.052 282 E HN 0.070 nan 8.360 nan 0.000 0.487 283 T N -2.795 111.839 114.554 0.133 0.000 3.400 283 T HA 0.080 4.430 4.350 0.000 0.000 0.228 283 T C 1.973 176.707 174.700 0.055 0.000 0.992 283 T CA 0.756 62.898 62.100 0.069 0.000 1.222 283 T CB -0.171 68.729 68.868 0.052 0.000 1.236 283 T HN -0.002 nan 8.240 nan 0.000 0.357 284 S N 1.342 117.080 115.700 0.063 0.000 2.359 284 S HA 0.033 4.503 4.470 0.000 0.000 0.224 284 S C 0.603 175.236 174.600 0.055 0.000 1.035 284 S CA 0.841 59.074 58.200 0.055 0.000 1.018 284 S CB -0.468 62.769 63.200 0.062 0.000 0.876 284 S HN 0.390 nan 8.310 nan 0.000 0.448 285 K N -0.149 120.280 120.400 0.050 0.000 2.295 285 K HA 0.329 4.649 4.320 0.000 0.000 0.239 285 K C -0.656 175.869 176.600 -0.125 0.000 0.991 285 K CA -0.821 55.414 56.287 -0.086 0.000 0.845 285 K CB 0.492 32.894 32.500 -0.163 0.000 1.197 285 K HN 0.299 nan 8.250 nan 0.000 0.441 286 Y N -1.471 118.703 120.300 -0.210 0.000 3.589 286 Y HA -0.277 4.274 4.550 0.000 0.000 0.218 286 Y C 0.335 176.134 175.900 -0.169 0.000 1.234 286 Y CA 0.813 58.579 58.100 -0.557 0.000 1.576 286 Y CB -2.607 35.667 38.460 -0.310 0.000 1.487 286 Y HN 0.567 nan 8.280 nan 0.000 0.616 287 T N -3.030 111.542 114.554 0.029 0.000 2.893 287 T HA 0.731 5.082 4.350 0.000 0.000 0.291 287 T C -0.773 174.040 174.700 0.189 0.000 1.028 287 T CA -1.062 61.087 62.100 0.081 0.000 0.995 287 T CB 3.010 71.897 68.868 0.032 0.000 1.051 287 T HN 0.047 nan 8.240 nan 0.000 0.470 288 D N 2.375 122.850 120.400 0.125 0.000 2.454 288 D HA 0.334 4.974 4.640 0.000 0.000 0.247 288 D C -0.516 175.789 176.300 0.008 0.000 1.129 288 D CA -0.518 53.569 54.000 0.145 0.000 0.877 288 D CB 1.556 42.458 40.800 0.170 0.000 1.082 288 D HN 0.461 nan 8.370 nan 0.000 0.537 289 L N 2.490 123.697 121.223 -0.028 0.000 2.410 289 L HA 0.222 4.562 4.340 0.000 0.000 0.273 289 L C -0.319 176.485 176.870 -0.109 0.000 1.152 289 L CA 0.348 55.148 54.840 -0.068 0.000 0.855 289 L CB 0.243 42.261 42.059 -0.069 0.000 1.129 289 L HN 0.250 nan 8.230 nan 0.000 0.463 290 M N 5.755 125.298 119.600 -0.095 0.000 2.753 290 M HA 0.405 4.885 4.480 0.000 0.000 0.299 290 M C -1.518 174.728 176.300 -0.091 0.000 1.219 290 M CA -2.096 53.142 55.300 -0.102 0.000 0.900 290 M CB 0.595 33.145 32.600 -0.084 0.000 1.628 290 M HN 0.296 nan 8.290 nan 0.000 0.502 291 P HA -0.149 nan 4.420 nan 0.000 0.218 291 P C 0.501 177.767 177.300 -0.057 0.000 1.148 291 P CA 1.327 64.385 63.100 -0.071 0.000 0.822 291 P CB -0.015 31.647 31.700 -0.062 0.000 0.784 292 D N -1.874 118.493 120.400 -0.055 0.000 2.349 292 D HA 0.041 4.681 4.640 0.000 0.000 0.224 292 D C 1.453 177.725 176.300 -0.047 0.000 1.029 292 D CA 0.826 54.798 54.000 -0.047 0.000 0.879 292 D CB -0.870 39.904 40.800 -0.044 0.000 0.906 292 D HN 0.233 nan 8.370 nan 0.000 0.528 293 G N 0.195 108.964 108.800 -0.052 0.000 2.175 293 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 293 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 293 G C 0.400 175.269 174.900 -0.052 0.000 0.982 293 G CA 0.019 45.089 45.100 -0.049 0.000 0.641 293 G HN 0.467 nan 8.290 nan 0.000 0.527 294 R N 0.382 120.847 120.500 -0.057 0.000 2.546 294 R HA 0.729 5.069 4.340 0.000 0.000 0.266 294 R C 0.196 176.453 176.300 -0.071 0.000 1.086 294 R CA 0.270 56.331 56.100 -0.065 0.000 1.160 294 R CB 1.074 31.332 30.300 -0.069 0.000 1.138 294 R HN 0.644 nan 8.270 nan 0.000 0.567 295 A N 1.346 124.118 122.820 -0.080 0.000 2.414 295 A HA 0.448 4.768 4.320 0.000 0.000 0.306 295 A C -0.702 176.818 177.584 -0.107 0.000 1.054 295 A CA -0.863 51.127 52.037 -0.077 0.000 0.724 295 A CB 1.208 20.175 19.000 -0.056 0.000 1.267 295 A HN 0.657 nan 8.150 nan 0.000 0.418 296 R N 1.096 121.536 120.500 -0.099 0.000 2.491 296 R HA 0.324 4.664 4.340 0.000 0.000 0.283 296 R C 0.143 176.347 176.300 -0.160 0.000 1.072 296 R CA 0.123 56.139 56.100 -0.140 0.000 1.048 296 R CB 0.648 30.875 30.300 -0.121 0.000 0.983 296 R HN 0.796 nan 8.270 nan 0.000 0.450 297 K N 1.283 121.515 120.400 -0.279 0.000 2.238 297 K HA 0.292 4.612 4.320 0.000 0.000 0.239 297 K C -0.807 175.597 176.600 -0.327 0.000 0.987 297 K CA -0.800 55.291 56.287 -0.326 0.000 0.857 297 K CB 1.090 33.244 32.500 -0.576 0.000 1.154 297 K HN 0.425 nan 8.250 nan 0.000 0.439 298 W N 0.526 121.599 121.300 -0.378 0.000 5.361 298 W HA -0.167 4.493 4.660 0.000 0.000 0.385 298 W C -0.308 175.473 176.519 -1.229 0.000 1.458 298 W CA 0.969 57.736 57.345 -0.965 0.000 0.922 298 W CB -2.942 25.880 29.460 -1.064 0.000 2.606 298 W HN 0.747 nan 8.180 nan 0.000 1.450 299 T N -2.401 111.889 114.554 -0.439 0.000 3.414 299 T HA 0.254 4.604 4.350 0.000 0.000 0.304 299 T C 1.162 175.711 174.700 -0.251 0.000 1.241 299 T CA -0.330 61.528 62.100 -0.404 0.000 1.076 299 T CB 0.247 68.894 68.868 -0.369 0.000 1.134 299 T HN 0.183 nan 8.240 nan 0.000 0.759 300 W N 1.763 122.842 121.300 -0.368 0.000 2.480 300 W HA 0.165 4.825 4.660 0.000 0.000 0.299 300 W C 1.286 177.457 176.519 -0.579 0.000 1.187 300 W CA -0.444 56.483 57.345 -0.697 0.000 1.347 300 W CB -0.772 27.642 29.460 -1.743 0.000 1.121 300 W HN 0.405 nan 8.180 nan 0.000 0.533 301 V N 3.612 123.352 119.914 -0.290 0.000 2.715 301 V HA 0.101 4.221 4.120 0.000 0.000 0.299 301 V C 0.239 176.448 176.094 0.191 0.000 1.054 301 V CA -0.210 62.083 62.300 -0.012 0.000 1.077 301 V CB 0.800 32.652 31.823 0.048 0.000 0.972 301 V HN -0.164 nan 8.190 nan 0.000 0.484 302 M N 5.303 125.116 119.600 0.354 0.000 2.108 302 M HA 0.437 4.917 4.480 0.000 0.000 0.354 302 M C -0.290 176.161 176.300 0.252 0.000 1.229 302 M CA -0.358 55.189 55.300 0.412 0.000 1.081 302 M CB 0.666 33.623 32.600 0.596 0.000 1.606 302 M HN 0.589 nan 8.290 nan 0.000 0.467 303 D N 1.650 122.109 120.400 0.099 0.000 2.383 303 D HA 0.438 5.078 4.640 0.000 0.000 0.248 303 D C 0.099 176.278 176.300 -0.203 0.000 1.170 303 D CA -0.134 53.766 54.000 -0.167 0.000 0.977 303 D CB 0.936 41.577 40.800 -0.265 0.000 1.120 303 D HN 0.675 nan 8.370 nan 0.000 0.481 304 A N 1.007 123.627 122.820 -0.333 0.000 2.565 304 A HA 0.215 4.535 4.320 0.000 0.000 0.237 304 A C 0.400 177.802 177.584 -0.303 0.000 1.053 304 A CA 0.655 52.550 52.037 -0.238 0.000 0.755 304 A CB -0.001 18.974 19.000 -0.042 0.000 0.980 304 A HN 0.497 nan 8.150 nan 0.000 0.506 305 K N 0.370 120.378 120.400 -0.653 0.000 2.555 305 K HA 0.621 4.942 4.320 0.000 0.000 0.279 305 K C -0.971 175.002 176.600 -1.044 0.000 0.986 305 K CA 0.001 55.774 56.287 -0.857 0.000 0.880 305 K CB 1.839 33.659 32.500 -1.134 0.000 1.474 305 K HN 1.152 nan 8.250 nan 0.000 0.433 306 S N 0.100 115.369 115.700 -0.718 0.000 2.588 306 S HA 0.698 5.168 4.470 0.000 0.000 0.269 306 S C -1.813 172.737 174.600 -0.083 0.000 1.157 306 S CA -0.763 57.224 58.200 -0.356 0.000 0.824 306 S CB 1.846 64.955 63.200 -0.151 0.000 1.126 306 S HN 0.499 nan 8.310 nan 0.000 0.464 307 V N 1.553 121.598 119.914 0.219 0.000 2.891 307 V HA 0.512 4.632 4.120 0.000 0.000 0.304 307 V C -1.480 174.831 176.094 0.361 0.000 1.171 307 V CA -0.954 61.490 62.300 0.240 0.000 0.943 307 V CB 1.725 33.704 31.823 0.261 0.000 1.037 307 V HN 1.031 nan 8.190 nan 0.000 0.427 308 I N 5.831 126.632 120.570 0.384 0.000 2.436 308 I HA 0.190 4.360 4.170 0.000 0.000 0.289 308 I C 1.664 178.042 176.117 0.436 0.000 1.083 308 I CA 0.675 62.216 61.300 0.402 0.000 1.372 308 I CB 1.695 39.982 38.000 0.480 0.000 1.408 308 I HN 0.911 nan 8.210 nan 0.000 0.516 309 T N 0.526 115.179 114.554 0.166 0.000 3.054 309 T HA 0.039 4.389 4.350 0.000 0.000 0.259 309 T C 0.704 175.424 174.700 0.033 0.000 1.092 309 T CA -0.027 62.142 62.100 0.115 0.000 1.121 309 T CB 0.253 69.143 68.868 0.037 0.000 0.912 309 T HN 0.470 nan 8.240 nan 0.000 0.489 310 S N 1.703 117.411 115.700 0.013 0.000 2.572 310 S HA 0.572 5.042 4.470 0.000 0.000 0.274 310 S C -3.166 171.425 174.600 -0.014 0.000 1.150 310 S CA -1.420 56.758 58.200 -0.036 0.000 0.944 310 S CB 1.619 64.805 63.200 -0.022 0.000 1.071 310 S HN -0.040 nan 8.310 nan 0.000 0.479 311 P HA 0.296 nan 4.420 nan 0.000 0.268 311 P C -0.770 176.318 177.300 -0.353 0.000 1.208 311 P CA 0.066 63.048 63.100 -0.196 0.000 0.777 311 P CB 0.675 32.229 31.700 -0.244 0.000 0.875 312 S N 0.595 115.978 115.700 -0.527 0.000 2.636 312 S HA 0.492 4.962 4.470 0.000 0.000 0.268 312 S C -2.546 171.622 174.600 -0.720 0.000 1.159 312 S CA -1.312 56.261 58.200 -1.045 0.000 0.815 312 S CB 1.129 63.831 63.200 -0.830 0.000 1.130 312 S HN 0.039 nan 8.310 nan 0.000 0.471 313 P HA -0.023 nan 4.420 nan 0.000 0.218 313 P C 0.980 178.121 177.300 -0.265 0.000 1.148 313 P CA 1.347 64.206 63.100 -0.402 0.000 0.822 313 P CB -0.038 31.483 31.700 -0.297 0.000 0.784 314 Q N -1.328 118.316 119.800 -0.259 0.000 2.444 314 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 314 Q C -0.096 175.855 176.000 -0.081 0.000 0.948 314 Q CA 0.440 56.140 55.803 -0.170 0.000 0.946 314 Q CB 0.307 28.852 28.738 -0.321 0.000 1.027 314 Q HN 0.083 nan 8.270 nan 0.000 0.513 315 V N 2.570 122.402 119.914 -0.137 0.000 2.405 315 V HA 0.232 4.352 4.120 0.000 0.000 0.253 315 V C -2.303 173.682 176.094 -0.182 0.000 0.963 315 V CA -1.551 60.683 62.300 -0.109 0.000 1.003 315 V CB 0.283 32.060 31.823 -0.077 0.000 1.251 315 V HN 0.062 nan 8.190 nan 0.000 0.520 316 P HA 0.233 nan 4.420 nan 0.000 0.272 316 P C -0.149 177.010 177.300 -0.235 0.000 1.230 316 P CA -0.053 62.922 63.100 -0.209 0.000 0.788 316 P CB 1.476 33.077 31.700 -0.165 0.000 0.949 317 I N 2.775 123.164 120.570 -0.301 0.000 2.308 317 I HA 0.187 4.357 4.170 0.000 0.000 0.293 317 I C 1.694 177.645 176.117 -0.277 0.000 1.078 317 I CA -0.036 61.019 61.300 -0.408 0.000 1.292 317 I CB 0.203 37.877 38.000 -0.544 0.000 1.423 317 I HN 0.228 nan 8.210 nan 0.000 0.493 318 R N 2.779 123.120 120.500 -0.265 0.000 2.334 318 R HA 0.047 4.387 4.340 0.000 0.000 0.212 318 R C 1.034 177.319 176.300 -0.025 0.000 0.897 318 R CA 0.129 56.165 56.100 -0.107 0.000 1.056 318 R CB 0.086 30.347 30.300 -0.064 0.000 1.046 318 R HN 0.752 nan 8.270 nan 0.000 0.513 319 H N -1.329 117.775 119.070 0.057 0.000 2.551 319 H HA 0.387 4.943 4.556 0.000 0.000 0.271 319 H C 0.837 176.219 175.328 0.090 0.000 0.984 319 H CA 0.068 56.150 56.048 0.058 0.000 1.164 319 H CB 0.216 30.003 29.762 0.042 0.000 1.437 319 H HN 0.185 nan 8.280 nan 0.000 0.550 320 G N 0.557 109.520 108.800 0.272 0.000 2.660 320 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 320 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 320 G C -0.822 174.279 174.900 0.335 0.000 1.345 320 G CA -0.529 44.712 45.100 0.237 0.000 0.877 320 G HN 0.475 nan 8.290 nan 0.000 0.549 321 K N 0.569 121.023 120.400 0.091 0.000 2.219 321 K HA 0.554 4.874 4.320 0.000 0.000 0.258 321 K C 0.911 177.592 176.600 0.136 0.000 1.008 321 K CA 0.577 56.872 56.287 0.014 0.000 0.928 321 K CB 0.737 33.137 32.500 -0.167 0.000 0.983 321 K HN 2.266 nan 8.250 nan 0.000 0.484 322 G N 0.753 109.643 108.800 0.150 0.000 2.342 322 G HA2 -0.127 3.834 3.960 0.000 0.000 0.220 322 G HA3 -0.127 3.834 3.960 0.000 0.000 0.220 322 G C -2.959 172.037 174.900 0.160 0.000 1.243 322 G CA -1.286 43.882 45.100 0.113 0.000 1.083 322 G HN 0.395 nan 8.290 nan 0.000 0.500 323 P HA 0.429 nan 4.420 nan 0.000 0.261 323 P C -0.463 176.889 177.300 0.087 0.000 1.173 323 P CA 0.379 63.516 63.100 0.061 0.000 0.760 323 P CB 0.704 32.400 31.700 -0.006 0.000 0.783 324 L N 4.838 126.137 121.223 0.128 0.000 2.470 324 L HA 0.383 4.723 4.340 0.000 0.000 0.268 324 L C -1.233 175.698 176.870 0.100 0.000 0.964 324 L CA -0.679 54.255 54.840 0.157 0.000 0.839 324 L CB 2.261 44.428 42.059 0.181 0.000 1.276 324 L HN 0.003 nan 8.230 nan 0.000 0.403 325 V N 6.246 126.213 119.914 0.089 0.000 2.432 325 V HA 0.381 4.502 4.120 0.000 0.000 0.271 325 V C 0.351 176.501 176.094 0.095 0.000 1.046 325 V CA -0.195 62.156 62.300 0.084 0.000 0.945 325 V CB 1.093 32.952 31.823 0.059 0.000 0.992 325 V HN 0.562 nan 8.190 nan 0.000 0.471 326 I N 4.469 125.113 120.570 0.122 0.000 2.315 326 I HA 0.365 4.535 4.170 0.000 0.000 0.291 326 I C 0.367 176.551 176.117 0.111 0.000 1.006 326 I CA 0.407 61.779 61.300 0.120 0.000 1.265 326 I CB 1.418 39.514 38.000 0.160 0.000 1.387 326 I HN 0.615 nan 8.210 nan 0.000 0.475 327 S N 4.105 119.799 115.700 -0.009 0.000 2.536 327 S HA 0.937 5.407 4.470 0.000 0.000 0.298 327 S C -0.372 173.920 174.600 -0.515 0.000 1.083 327 S CA -0.353 57.697 58.200 -0.249 0.000 0.995 327 S CB 1.818 64.979 63.200 -0.065 0.000 1.058 327 S HN 0.871 nan 8.310 nan 0.000 0.488 328 G N 1.954 110.073 108.800 -1.134 0.000 2.548 328 G HA2 0.549 4.509 3.960 0.000 0.000 0.301 328 G HA3 0.549 4.509 3.960 0.000 0.000 0.301 328 G C -2.233 172.192 174.900 -0.791 0.000 1.349 328 G CA -0.703 43.817 45.100 -0.967 0.000 0.792 328 G HN 0.748 nan 8.290 nan 0.000 0.481 329 L N 0.140 121.329 121.223 -0.058 0.000 2.346 329 L HA 0.829 5.169 4.340 0.000 0.000 0.274 329 L C 0.239 177.478 176.870 0.614 0.000 1.007 329 L CA -0.879 54.130 54.840 0.281 0.000 0.818 329 L CB 2.109 44.334 42.059 0.276 0.000 1.284 329 L HN 0.864 nan 8.230 nan 0.000 0.424 330 A N 2.331 125.483 122.820 0.553 0.000 2.498 330 A HA 0.918 5.238 4.320 0.000 0.000 0.298 330 A C -1.996 175.830 177.584 0.402 0.000 1.075 330 A CA -0.414 51.804 52.037 0.301 0.000 0.714 330 A CB 1.470 20.552 19.000 0.137 0.000 1.299 330 A HN 0.808 nan 8.150 nan 0.000 0.407 331 W N -0.329 120.924 121.300 -0.079 0.000 3.153 331 W HA 0.729 5.389 4.660 0.000 0.000 0.316 331 W C -0.992 175.453 176.519 -0.123 0.000 1.255 331 W CA -0.287 56.967 57.345 -0.151 0.000 1.192 331 W CB 0.867 30.025 29.460 -0.504 0.000 1.400 331 W HN 1.120 nan 8.180 nan 0.000 0.568 332 S N 0.073 115.904 115.700 0.219 0.000 2.543 332 S HA 0.476 4.946 4.470 0.000 0.000 0.271 332 S C 0.413 175.325 174.600 0.520 0.000 1.148 332 S CA -0.042 58.279 58.200 0.202 0.000 0.914 332 S CB 1.286 64.533 63.200 0.078 0.000 1.096 332 S HN 1.410 nan 8.310 nan 0.000 0.471 333 G N 2.531 111.653 108.800 0.537 0.000 2.679 333 G HA2 -0.014 3.946 3.960 0.000 0.000 0.212 333 G HA3 -0.014 3.946 3.960 0.000 0.000 0.212 333 G C 0.640 175.710 174.900 0.284 0.000 1.137 333 G CA 0.146 45.536 45.100 0.482 0.000 0.787 333 G HN 0.748 nan 8.290 nan 0.000 0.534 334 N N -0.265 118.541 118.700 0.177 0.000 2.270 334 N HA 0.413 5.153 4.740 0.000 0.000 0.198 334 N C 0.916 176.490 175.510 0.107 0.000 1.117 334 N CA 0.316 53.432 53.050 0.111 0.000 0.845 334 N CB 0.738 39.233 38.487 0.014 0.000 0.980 334 N HN 0.415 nan 8.380 nan 0.000 0.486 335 G N 0.157 109.041 108.800 0.140 0.000 2.247 335 G HA2 -0.061 3.899 3.960 0.000 0.000 0.229 335 G HA3 -0.061 3.899 3.960 0.000 0.000 0.229 335 G C -1.400 173.583 174.900 0.139 0.000 1.345 335 G CA -1.044 44.129 45.100 0.121 0.000 1.100 335 G HN 0.050 nan 8.290 nan 0.000 0.473 336 R N -0.034 120.530 120.500 0.107 0.000 2.490 336 R HA 0.496 4.836 4.340 0.000 0.000 0.278 336 R C 0.287 176.643 176.300 0.094 0.000 1.069 336 R CA -0.671 55.494 56.100 0.109 0.000 1.080 336 R CB 0.798 31.148 30.300 0.084 0.000 1.030 336 R HN 0.357 nan 8.270 nan 0.000 0.491 337 I N 2.670 123.301 120.570 0.100 0.000 2.556 337 I HA -0.065 4.105 4.170 0.000 0.000 0.284 337 I C 1.731 177.879 176.117 0.051 0.000 1.114 337 I CA 0.734 62.074 61.300 0.066 0.000 1.418 337 I CB 1.044 39.090 38.000 0.077 0.000 1.394 337 I HN 0.847 nan 8.210 nan 0.000 0.552 338 T N 3.918 118.487 114.554 0.026 0.000 3.034 338 T HA 0.191 4.541 4.350 0.000 0.000 0.248 338 T C 0.639 175.341 174.700 0.004 0.000 1.040 338 T CA -0.215 61.897 62.100 0.019 0.000 1.107 338 T CB 0.477 69.353 68.868 0.014 0.000 0.932 338 T HN 0.732 nan 8.240 nan 0.000 0.474 339 R N -0.469 120.017 120.500 -0.025 0.000 2.712 339 R HA 0.665 5.005 4.340 0.000 0.000 0.272 339 R C -2.530 173.700 176.300 -0.117 0.000 1.032 339 R CA -0.974 55.096 56.100 -0.050 0.000 0.874 339 R CB 1.421 31.691 30.300 -0.049 0.000 1.256 339 R HN 0.006 nan 8.270 nan 0.000 0.468 340 V N 1.718 121.532 119.914 -0.166 0.000 2.531 340 V HA 0.373 4.493 4.120 0.000 0.000 0.301 340 V C -1.038 174.900 176.094 -0.260 0.000 1.034 340 V CA -0.854 61.246 62.300 -0.333 0.000 0.865 340 V CB 1.827 33.225 31.823 -0.708 0.000 0.995 340 V HN 0.725 nan 8.190 nan 0.000 0.424 341 D N 2.849 123.114 120.400 -0.225 0.000 2.175 341 D HA 0.623 5.263 4.640 0.000 0.000 0.248 341 D C -0.564 175.833 176.300 0.162 0.000 1.047 341 D CA -0.158 53.826 54.000 -0.027 0.000 0.883 341 D CB 2.556 43.297 40.800 -0.099 0.000 1.180 341 D HN 0.258 nan 8.370 nan 0.000 0.438 342 V N 1.045 121.131 119.914 0.288 0.000 2.604 342 V HA 0.449 4.569 4.120 0.000 0.000 0.305 342 V C -0.030 176.148 176.094 0.140 0.000 1.043 342 V CA -0.598 61.852 62.300 0.250 0.000 0.888 342 V CB 2.005 33.931 31.823 0.172 0.000 0.995 342 V HN 0.513 nan 8.190 nan 0.000 0.429 343 S N 3.527 119.109 115.700 -0.197 0.000 2.503 343 S HA 0.645 5.115 4.470 0.000 0.000 0.301 343 S C 0.356 174.807 174.600 -0.249 0.000 1.087 343 S CA -0.669 57.219 58.200 -0.521 0.000 1.042 343 S CB 1.346 63.741 63.200 -1.342 0.000 1.043 343 S HN 0.603 nan 8.310 nan 0.000 0.489 344 L N 2.574 123.694 121.223 -0.170 0.000 2.640 344 L HA 0.332 4.672 4.340 0.000 0.000 0.230 344 L C 0.302 177.134 176.870 -0.065 0.000 1.123 344 L CA 0.068 54.870 54.840 -0.063 0.000 0.900 344 L CB -0.131 41.932 42.059 0.007 0.000 1.146 344 L HN 0.653 nan 8.230 nan 0.000 0.484 345 D N -0.988 119.319 120.400 -0.155 0.000 2.740 345 D HA 0.194 4.834 4.640 0.000 0.000 0.301 345 D C 1.063 177.265 176.300 -0.164 0.000 1.408 345 D CA -0.019 53.910 54.000 -0.117 0.000 0.808 345 D CB 0.352 41.094 40.800 -0.096 0.000 1.128 345 D HN 0.089 nan 8.370 nan 0.000 0.465 346 G N -0.218 108.464 108.800 -0.197 0.000 2.160 346 G HA2 -0.012 3.948 3.960 0.000 0.000 0.251 346 G HA3 -0.012 3.948 3.960 0.000 0.000 0.251 346 G C 1.137 175.906 174.900 -0.220 0.000 1.008 346 G CA 0.386 45.381 45.100 -0.175 0.000 0.724 346 G HN 1.495 nan 8.290 nan 0.000 0.514 347 G N -1.245 107.284 108.800 -0.453 0.000 2.159 347 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 347 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 347 G C 1.012 175.758 174.900 -0.258 0.000 0.986 347 G CA 1.159 45.977 45.100 -0.469 0.000 0.651 347 G HN 0.862 nan 8.290 nan 0.000 0.523 348 K N -0.274 119.976 120.400 -0.251 0.000 2.103 348 K HA 0.035 4.355 4.320 0.000 0.000 0.204 348 K C 0.570 177.096 176.600 -0.124 0.000 1.052 348 K CA 1.282 57.496 56.287 -0.120 0.000 0.945 348 K CB -0.015 32.430 32.500 -0.092 0.000 0.722 348 K HN 0.525 nan 8.250 nan 0.000 0.443 349 N N -1.188 117.338 118.700 -0.290 0.000 2.264 349 N HA 0.274 5.014 4.740 0.000 0.000 0.288 349 N C -1.780 173.509 175.510 -0.367 0.000 1.094 349 N CA -0.638 52.303 53.050 -0.181 0.000 0.817 349 N CB 1.335 39.775 38.487 -0.079 0.000 1.604 349 N HN -0.003 nan 8.380 nan 0.000 0.473 350 W N 0.379 121.675 121.300 -0.006 0.000 2.761 350 W HA 0.612 5.272 4.660 0.000 0.000 0.340 350 W C -0.574 175.941 176.519 -0.005 0.000 1.072 350 W CA -0.484 56.853 57.345 -0.013 0.000 1.215 350 W CB 2.089 31.530 29.460 -0.032 0.000 1.420 350 W HN 0.146 nan 8.180 nan 0.000 0.519 351 T N 1.412 116.110 114.554 0.240 0.000 2.848 351 T HA 0.327 4.677 4.350 0.000 0.000 0.285 351 T C -0.397 174.387 174.700 0.140 0.000 0.995 351 T CA -0.720 61.470 62.100 0.151 0.000 0.970 351 T CB 1.290 70.222 68.868 0.107 0.000 0.976 351 T HN 0.176 nan 8.240 nan 0.000 0.441 352 T N 3.353 117.963 114.554 0.094 0.000 2.834 352 T HA 0.474 4.824 4.350 0.000 0.000 0.298 352 T C 0.748 175.491 174.700 0.071 0.000 0.966 352 T CA -0.419 61.714 62.100 0.055 0.000 1.141 352 T CB 0.483 69.370 68.868 0.030 0.000 0.905 352 T HN 0.775 nan 8.240 nan 0.000 0.535 353 A N 4.066 126.922 122.820 0.061 0.000 2.249 353 A HA 0.640 4.960 4.320 0.000 0.000 0.281 353 A C 0.599 178.258 177.584 0.124 0.000 1.127 353 A CA -0.772 51.340 52.037 0.126 0.000 0.833 353 A CB 0.404 19.510 19.000 0.177 0.000 1.140 353 A HN 0.930 nan 8.150 nan 0.000 0.502 354 R N -0.266 120.341 120.500 0.179 0.000 2.540 354 R HA 0.668 5.008 4.340 0.000 0.000 0.287 354 R C -1.379 175.040 176.300 0.198 0.000 0.980 354 R CA -0.533 55.662 56.100 0.160 0.000 0.966 354 R CB 0.713 31.101 30.300 0.148 0.000 1.106 354 R HN 0.484 nan 8.270 nan 0.000 0.480 355 I N 2.249 122.911 120.570 0.154 0.000 2.371 355 I HA 0.113 4.283 4.170 0.000 0.000 0.290 355 I C -0.092 176.117 176.117 0.153 0.000 1.028 355 I CA -0.257 61.139 61.300 0.159 0.000 1.345 355 I CB 1.818 39.893 38.000 0.124 0.000 1.407 355 I HN 0.640 nan 8.210 nan 0.000 0.501 356 T N 5.698 120.354 114.554 0.170 0.000 2.781 356 T HA 0.572 4.923 4.350 0.000 0.000 0.305 356 T C 0.458 175.232 174.700 0.124 0.000 1.001 356 T CA 0.167 62.375 62.100 0.180 0.000 0.950 356 T CB 0.933 69.999 68.868 0.329 0.000 0.955 356 T HN 1.071 nan 8.240 nan 0.000 0.471 357 G N 3.783 112.642 108.800 0.098 0.000 2.482 357 G HA2 -0.132 3.829 3.960 0.000 0.000 0.214 357 G HA3 -0.132 3.829 3.960 0.000 0.000 0.214 357 G C -0.935 174.011 174.900 0.076 0.000 1.271 357 G CA -0.836 44.310 45.100 0.078 0.000 0.944 357 G HN 0.672 nan 8.290 nan 0.000 0.568 358 Q N -0.193 119.650 119.800 0.072 0.000 2.205 358 Q HA 0.631 4.971 4.340 0.000 0.000 0.249 358 Q C 0.110 176.163 176.000 0.088 0.000 0.948 358 Q CA -0.184 55.663 55.803 0.072 0.000 0.895 358 Q CB 1.903 30.678 28.738 0.063 0.000 1.249 358 Q HN 1.331 nan 8.270 nan 0.000 0.458 359 A N 2.835 125.708 122.820 0.088 0.000 2.690 359 A HA 0.393 4.714 4.320 0.000 0.000 0.342 359 A C -0.443 177.202 177.584 0.102 0.000 1.410 359 A CA -0.476 51.623 52.037 0.104 0.000 0.958 359 A CB -0.214 18.843 19.000 0.095 0.000 1.153 359 A HN 0.617 nan 8.150 nan 0.000 0.497 360 L N 2.138 123.429 121.223 0.114 0.000 2.439 360 L HA 0.339 4.679 4.340 0.000 0.000 0.261 360 L C -2.055 174.895 176.870 0.134 0.000 1.153 360 L CA -2.065 52.839 54.840 0.107 0.000 0.808 360 L CB 0.891 43.011 42.059 0.102 0.000 1.126 360 L HN 0.345 nan 8.230 nan 0.000 0.460 361 P HA 0.052 nan 4.420 nan 0.000 0.271 361 P C -0.772 176.628 177.300 0.168 0.000 1.220 361 P CA -0.166 63.009 63.100 0.125 0.000 0.768 361 P CB 0.314 32.060 31.700 0.078 0.000 0.848 362 K N -0.189 120.362 120.400 0.252 0.000 3.096 362 K HA -0.047 4.273 4.320 0.000 0.000 0.266 362 K C -0.108 176.730 176.600 0.397 0.000 1.043 362 K CA 0.697 57.180 56.287 0.325 0.000 0.758 362 K CB -2.106 30.457 32.500 0.105 0.000 1.260 362 K HN 0.659 nan 8.250 nan 0.000 0.481 363 A N 0.448 123.583 122.820 0.526 0.000 2.539 363 A HA 0.658 4.978 4.320 0.000 0.000 0.296 363 A C -0.157 177.680 177.584 0.422 0.000 1.073 363 A CA -0.898 51.419 52.037 0.465 0.000 0.700 363 A CB 1.092 20.247 19.000 0.259 0.000 1.296 363 A HN 0.186 nan 8.150 nan 0.000 0.405 364 L N 1.218 122.621 121.223 0.300 0.000 2.514 364 L HA 0.283 4.623 4.340 0.000 0.000 0.280 364 L C 0.082 177.066 176.870 0.189 0.000 1.223 364 L CA 0.489 55.439 54.840 0.183 0.000 0.864 364 L CB 0.528 42.608 42.059 0.035 0.000 1.118 364 L HN 0.758 nan 8.230 nan 0.000 0.494 365 T N 2.215 116.898 114.554 0.215 0.000 2.879 365 T HA 0.377 4.727 4.350 0.000 0.000 0.290 365 T C -0.505 174.301 174.700 0.177 0.000 0.993 365 T CA -0.727 61.485 62.100 0.186 0.000 0.975 365 T CB 1.833 70.821 68.868 0.201 0.000 0.981 365 T HN 0.358 nan 8.240 nan 0.000 0.439 366 R N 2.831 123.390 120.500 0.098 0.000 2.297 366 R HA 0.654 4.995 4.340 0.000 0.000 0.308 366 R C -1.081 175.222 176.300 0.004 0.000 1.029 366 R CA -0.979 55.105 56.100 -0.027 0.000 0.929 366 R CB -0.090 30.172 30.300 -0.064 0.000 1.046 366 R HN 0.605 nan 8.270 nan 0.000 0.461 367 F N 1.189 121.035 119.950 -0.173 0.000 2.577 367 F HA 0.649 5.176 4.527 0.000 0.000 0.318 367 F C -0.848 174.738 175.800 -0.356 0.000 1.065 367 F CA -0.864 57.044 58.000 -0.153 0.000 0.929 367 F CB 1.694 40.676 39.000 -0.029 0.000 1.237 367 F HN 0.360 nan 8.300 nan 0.000 0.468 368 H N 2.155 121.372 119.070 0.244 0.000 2.851 368 H HA 0.676 5.232 4.556 0.000 0.000 0.372 368 H C -1.805 173.653 175.328 0.218 0.000 1.158 368 H CA -0.860 55.276 56.048 0.146 0.000 1.159 368 H CB 2.638 32.442 29.762 0.070 0.000 1.757 368 H HN 0.805 nan 8.280 nan 0.000 0.546 369 L N 2.762 124.178 121.223 0.320 0.000 2.439 369 L HA 0.315 4.655 4.340 0.000 0.000 0.270 369 L C -1.044 175.929 176.870 0.172 0.000 0.972 369 L CA -0.422 54.555 54.840 0.229 0.000 0.836 369 L CB 1.626 43.816 42.059 0.220 0.000 1.255 369 L HN 0.484 nan 8.230 nan 0.000 0.404 370 D N 6.311 126.788 120.400 0.129 0.000 2.232 370 D HA 0.504 5.145 4.640 0.000 0.000 0.242 370 D C -0.175 176.183 176.300 0.096 0.000 1.093 370 D CA 0.160 54.217 54.000 0.096 0.000 0.845 370 D CB 1.948 42.786 40.800 0.063 0.000 1.124 370 D HN 0.621 nan 8.370 nan 0.000 0.467 371 I N -1.699 118.932 120.570 0.103 0.000 3.206 371 I HA 0.516 4.686 4.170 0.000 0.000 0.313 371 I C -0.801 175.394 176.117 0.130 0.000 1.103 371 I CA -0.954 60.414 61.300 0.114 0.000 0.985 371 I CB 2.616 40.692 38.000 0.127 0.000 1.240 371 I HN -0.094 nan 8.210 nan 0.000 0.464 372 D N 2.772 123.255 120.400 0.138 0.000 2.460 372 D HA 0.197 4.837 4.640 0.000 0.000 0.232 372 D C -1.567 174.864 176.300 0.217 0.000 1.079 372 D CA -0.110 53.977 54.000 0.146 0.000 0.864 372 D CB 0.694 41.548 40.800 0.089 0.000 1.048 372 D HN 0.558 nan 8.370 nan 0.000 0.523 373 W N 4.779 126.111 121.300 0.053 0.000 2.388 373 W HA 0.195 4.855 4.660 0.000 0.000 0.308 373 W C 0.609 177.152 176.519 0.040 0.000 1.263 373 W CA -1.011 56.364 57.345 0.051 0.000 1.286 373 W CB 0.686 30.185 29.460 0.065 0.000 1.294 373 W HN 0.328 nan 8.180 nan 0.000 0.493 374 D N 2.934 123.198 120.400 -0.227 0.000 2.328 374 D HA 0.118 4.758 4.640 0.000 0.000 0.226 374 D C 1.630 177.534 176.300 -0.660 0.000 1.066 374 D CA 0.499 54.300 54.000 -0.332 0.000 0.861 374 D CB -0.229 40.486 40.800 -0.141 0.000 0.912 374 D HN 0.706 nan 8.370 nan 0.000 0.521 375 G N -0.551 107.324 108.800 -1.541 0.000 2.176 375 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 375 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 375 G C 0.323 174.856 174.900 -0.613 0.000 0.979 375 G CA 0.213 44.378 45.100 -1.559 0.000 0.641 375 G HN 0.432 nan 8.290 nan 0.000 0.530 376 S N 0.661 116.202 115.700 -0.266 0.000 2.603 376 S HA 0.444 4.914 4.470 0.000 0.000 0.268 376 S C 0.467 175.279 174.600 0.353 0.000 1.317 376 S CA -0.547 57.700 58.200 0.077 0.000 1.012 376 S CB 1.223 64.473 63.200 0.084 0.000 0.926 376 S HN 0.467 nan 8.310 nan 0.000 0.539 377 E N 1.054 121.416 120.200 0.270 0.000 2.415 377 E HA 0.140 4.490 4.350 0.000 0.000 0.262 377 E C -0.512 176.271 176.600 0.306 0.000 1.038 377 E CA 0.564 57.152 56.400 0.313 0.000 0.921 377 E CB 0.345 30.258 29.700 0.355 0.000 0.950 377 E HN 0.426 nan 8.360 nan 0.000 0.438 378 M N 2.136 121.908 119.600 0.288 0.000 2.619 378 M HA 0.386 4.866 4.480 0.000 0.000 0.297 378 M C -0.983 175.464 176.300 0.244 0.000 1.229 378 M CA -0.738 54.689 55.300 0.211 0.000 0.860 378 M CB 1.727 34.405 32.600 0.130 0.000 1.741 378 M HN 0.241 nan 8.290 nan 0.000 0.462 379 L N 3.423 124.731 121.223 0.142 0.000 2.337 379 L HA 0.507 4.847 4.340 0.000 0.000 0.269 379 L C -1.092 175.799 176.870 0.034 0.000 1.018 379 L CA -0.366 54.540 54.840 0.110 0.000 0.876 379 L CB 0.766 42.840 42.059 0.025 0.000 1.236 379 L HN 0.532 nan 8.230 nan 0.000 0.436 380 L N 3.610 124.889 121.223 0.094 0.000 2.349 380 L HA 0.426 4.766 4.340 0.000 0.000 0.275 380 L C -0.104 176.750 176.870 -0.027 0.000 1.115 380 L CA -0.121 54.755 54.840 0.060 0.000 0.820 380 L CB 0.961 43.136 42.059 0.193 0.000 1.135 380 L HN 0.603 nan 8.230 nan 0.000 0.445 381 Q N 1.616 121.381 119.800 -0.059 0.000 2.416 381 Q HA 0.527 4.868 4.340 0.000 0.000 0.281 381 Q C -1.244 174.828 176.000 0.120 0.000 1.067 381 Q CA -0.778 55.005 55.803 -0.032 0.000 0.809 381 Q CB 2.871 31.587 28.738 -0.036 0.000 1.418 381 Q HN 0.746 nan 8.270 nan 0.000 0.411 382 S N 0.850 116.630 115.700 0.133 0.000 2.542 382 S HA 0.759 5.229 4.470 0.000 0.000 0.293 382 S C -0.942 173.670 174.600 0.021 0.000 1.089 382 S CA -0.930 57.335 58.200 0.107 0.000 0.961 382 S CB 2.310 65.527 63.200 0.029 0.000 1.062 382 S HN 0.650 nan 8.310 nan 0.000 0.483 383 R N 1.256 121.680 120.500 -0.127 0.000 2.500 383 R HA 0.625 4.965 4.340 0.000 0.000 0.299 383 R C -0.700 175.406 176.300 -0.323 0.000 1.038 383 R CA -0.471 55.452 56.100 -0.296 0.000 0.903 383 R CB 1.251 31.171 30.300 -0.633 0.000 1.177 383 R HN 0.953 nan 8.270 nan 0.000 0.455 384 A N 3.331 125.988 122.820 -0.271 0.000 2.340 384 A HA 0.576 4.896 4.320 0.000 0.000 0.268 384 A C -0.604 176.884 177.584 -0.159 0.000 1.100 384 A CA -0.420 51.481 52.037 -0.226 0.000 0.803 384 A CB 1.199 20.066 19.000 -0.221 0.000 1.043 384 A HN 0.437 nan 8.150 nan 0.000 0.488 385 V N 2.795 122.639 119.914 -0.116 0.000 2.588 385 V HA 0.438 4.558 4.120 0.000 0.000 0.304 385 V C -0.705 175.384 176.094 -0.008 0.000 1.042 385 V CA -0.675 61.590 62.300 -0.059 0.000 0.877 385 V CB 1.761 33.530 31.823 -0.089 0.000 0.996 385 V HN 1.105 nan 8.190 nan 0.000 0.425 386 D N 1.788 122.215 120.400 0.047 0.000 2.442 386 D HA 0.268 4.909 4.640 0.000 0.000 0.254 386 D C 0.942 177.274 176.300 0.052 0.000 1.069 386 D CA -0.543 53.487 54.000 0.051 0.000 1.017 386 D CB 0.916 41.749 40.800 0.054 0.000 1.172 386 D HN 0.665 nan 8.370 nan 0.000 0.561 387 E N -1.278 118.954 120.200 0.053 0.000 2.409 387 E HA -0.191 4.159 4.350 0.000 0.000 0.198 387 E C 1.142 177.771 176.600 0.049 0.000 1.024 387 E CA 1.293 57.721 56.400 0.046 0.000 0.861 387 E CB -0.624 29.105 29.700 0.048 0.000 0.788 387 E HN 0.551 nan 8.360 nan 0.000 0.521 388 T N -3.288 111.303 114.554 0.063 0.000 3.118 388 T HA 0.263 4.613 4.350 0.000 0.000 0.260 388 T C 1.612 176.355 174.700 0.072 0.000 1.139 388 T CA 0.518 62.659 62.100 0.069 0.000 1.085 388 T CB 0.218 69.135 68.868 0.081 0.000 0.934 388 T HN 0.457 nan 8.240 nan 0.000 0.518 389 G N 0.266 109.106 108.800 0.067 0.000 2.195 389 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 389 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 389 G C -0.096 174.835 174.900 0.053 0.000 0.984 389 G CA -0.012 45.112 45.100 0.040 0.000 0.633 389 G HN 0.743 nan 8.290 nan 0.000 0.525 390 Y N 1.551 121.830 120.300 -0.035 0.000 2.620 390 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 390 Y C 0.424 176.275 175.900 -0.082 0.000 1.186 390 Y CA 0.287 58.358 58.100 -0.048 0.000 1.467 390 Y CB 0.778 39.222 38.460 -0.028 0.000 1.262 390 Y HN 0.180 nan 8.280 nan 0.000 0.550 391 V N 7.520 127.211 119.914 -0.372 0.000 2.384 391 V HA 0.142 4.262 4.120 0.000 0.000 0.287 391 V C -0.130 175.702 176.094 -0.437 0.000 1.020 391 V CA -1.157 60.954 62.300 -0.315 0.000 0.850 391 V CB 1.321 32.956 31.823 -0.312 0.000 0.987 391 V HN 0.766 nan 8.190 nan 0.000 0.436 392 Q N 6.911 126.597 119.800 -0.190 0.000 2.308 392 Q HA 0.019 4.359 4.340 0.000 0.000 0.313 392 Q C -2.147 173.733 176.000 -0.200 0.000 1.075 392 Q CA -0.621 55.112 55.803 -0.118 0.000 0.995 392 Q CB 0.827 29.482 28.738 -0.138 0.000 1.107 392 Q HN 0.508 nan 8.270 nan 0.000 0.380 393 P HA 0.087 nan 4.420 nan 0.000 0.278 393 P C -0.675 176.579 177.300 -0.077 0.000 1.258 393 P CA -0.404 62.619 63.100 -0.129 0.000 0.811 393 P CB 0.862 32.513 31.700 -0.082 0.000 1.063 394 T N -1.911 112.613 114.554 -0.051 0.000 2.813 394 T HA 0.156 4.506 4.350 0.000 0.000 0.297 394 T C 1.304 176.000 174.700 -0.008 0.000 1.036 394 T CA -0.326 61.760 62.100 -0.023 0.000 1.044 394 T CB 0.485 69.353 68.868 0.001 0.000 0.993 394 T HN 0.289 nan 8.240 nan 0.000 0.535 395 K N 0.435 120.826 120.400 -0.016 0.000 2.057 395 K HA -0.127 4.193 4.320 0.000 0.000 0.207 395 K C 1.840 178.493 176.600 0.087 0.000 1.049 395 K CA 1.669 57.966 56.287 0.017 0.000 0.931 395 K CB -0.166 32.323 32.500 -0.018 0.000 0.714 395 K HN 0.593 nan 8.250 nan 0.000 0.440 396 D N 0.578 121.009 120.400 0.052 0.000 2.144 396 D HA -0.123 4.517 4.640 0.000 0.000 0.199 396 D C 1.808 178.140 176.300 0.054 0.000 0.984 396 D CA 1.214 55.247 54.000 0.054 0.000 0.834 396 D CB -0.142 40.675 40.800 0.028 0.000 0.955 396 D HN 0.203 nan 8.370 nan 0.000 0.465 397 A N 0.532 123.375 122.820 0.038 0.000 1.902 397 A HA -0.116 4.204 4.320 0.000 0.000 0.217 397 A C 2.389 180.009 177.584 0.060 0.000 1.181 397 A CA 0.854 52.907 52.037 0.027 0.000 0.623 397 A CB -0.715 18.281 19.000 -0.007 0.000 0.818 397 A HN 0.198 nan 8.150 nan 0.000 0.443 398 L N -1.079 120.211 121.223 0.113 0.000 2.017 398 L HA -0.178 4.162 4.340 0.000 0.000 0.208 398 L C 2.847 179.829 176.870 0.187 0.000 1.073 398 L CA 1.515 56.478 54.840 0.204 0.000 0.745 398 L CB -0.426 41.851 42.059 0.363 0.000 0.894 398 L HN 0.331 nan 8.230 nan 0.000 0.432 399 R N -0.281 120.339 120.500 0.200 0.000 2.148 399 R HA -0.090 4.250 4.340 0.000 0.000 0.227 399 R C 2.340 178.659 176.300 0.032 0.000 1.103 399 R CA 1.007 57.170 56.100 0.105 0.000 0.983 399 R CB -0.405 29.976 30.300 0.135 0.000 0.874 399 R HN 0.351 nan 8.270 nan 0.000 0.451 400 A N 0.998 123.840 122.820 0.037 0.000 1.972 400 A HA -0.125 4.195 4.320 0.000 0.000 0.219 400 A C 2.008 179.590 177.584 -0.002 0.000 1.169 400 A CA 1.217 53.261 52.037 0.012 0.000 0.635 400 A CB -0.246 18.761 19.000 0.011 0.000 0.810 400 A HN 0.191 nan 8.150 nan 0.000 0.446 401 I N -2.198 118.375 120.570 0.004 0.000 2.628 401 I HA -0.023 4.147 4.170 0.000 0.000 0.255 401 I C 2.392 178.487 176.117 -0.037 0.000 1.119 401 I CA 0.635 61.929 61.300 -0.010 0.000 1.448 401 I CB -0.068 37.936 38.000 0.007 0.000 1.133 401 I HN 0.160 nan 8.210 nan 0.000 0.438 402 R N 0.764 121.230 120.500 -0.057 0.000 2.334 402 R HA 0.288 4.628 4.340 0.000 0.000 0.212 402 R C 0.996 177.180 176.300 -0.192 0.000 0.897 402 R CA 0.462 56.481 56.100 -0.135 0.000 1.056 402 R CB 0.587 30.765 30.300 -0.203 0.000 1.046 402 R HN 0.393 nan 8.270 nan 0.000 0.513 403 G N 1.715 110.430 108.800 -0.142 0.000 2.569 403 G HA2 -0.359 3.601 3.960 0.000 0.000 0.259 403 G HA3 -0.359 3.601 3.960 0.000 0.000 0.259 403 G C 0.216 174.974 174.900 -0.236 0.000 1.263 403 G CA 0.145 45.158 45.100 -0.144 0.000 0.928 403 G HN 0.359 nan 8.290 nan 0.000 0.572 404 R N 0.017 120.390 120.500 -0.211 0.000 2.404 404 R HA 0.205 4.545 4.340 0.000 0.000 0.237 404 R C 1.184 177.305 176.300 -0.299 0.000 0.907 404 R CA 0.614 56.597 56.100 -0.194 0.000 1.063 404 R CB 0.326 30.592 30.300 -0.056 0.000 1.134 404 R HN 0.453 nan 8.270 nan 0.000 0.529 405 N N 0.426 118.928 118.700 -0.330 0.000 2.328 405 N HA 0.064 4.804 4.740 0.000 0.000 0.247 405 N C 0.496 175.798 175.510 -0.346 0.000 1.165 405 N CA -0.207 52.680 53.050 -0.272 0.000 0.873 405 N CB 0.453 38.847 38.487 -0.154 0.000 1.125 405 N HN 0.022 nan 8.380 nan 0.000 0.513 406 N N 0.271 118.598 118.700 -0.622 0.000 2.244 406 N HA -0.074 4.666 4.740 0.000 0.000 0.183 406 N C 1.090 176.454 175.510 -0.243 0.000 1.016 406 N CA 0.611 53.379 53.050 -0.469 0.000 0.866 406 N CB 0.265 38.324 38.487 -0.714 0.000 0.980 406 N HN -0.022 nan 8.380 nan 0.000 0.430 407 V N -2.863 116.861 119.914 -0.317 0.000 0.449 407 V HA -0.386 3.734 4.120 0.000 0.000 0.092 407 V C -0.160 175.902 176.094 -0.054 0.000 2.531 407 V CA 2.172 64.332 62.300 -0.233 0.000 3.708 407 V CB -1.294 30.141 31.823 -0.646 0.000 0.981 407 V HN 0.222 nan 8.190 nan 0.000 1.031 408 Y N -0.650 119.893 120.300 0.405 0.000 2.631 408 Y HA 0.783 5.333 4.550 0.000 0.000 0.328 408 Y C 1.201 177.412 175.900 0.517 0.000 1.118 408 Y CA -0.694 57.599 58.100 0.322 0.000 1.206 408 Y CB 0.387 38.959 38.460 0.188 0.000 1.337 408 Y HN 0.285 nan 8.280 nan 0.000 0.515 409 H N -0.582 118.784 119.070 0.494 0.000 2.791 409 H HA -0.203 4.353 4.556 0.000 0.000 0.302 409 H C -0.470 175.030 175.328 0.285 0.000 1.198 409 H CA 0.464 56.725 56.048 0.355 0.000 1.145 409 H CB -1.171 28.790 29.762 0.331 0.000 1.385 409 H HN 0.509 nan 8.280 nan 0.000 0.409 410 N N 2.147 120.870 118.700 0.040 0.000 2.508 410 N HA -0.016 4.724 4.740 0.000 0.000 0.253 410 N C 0.778 176.127 175.510 -0.268 0.000 1.145 410 N CA -0.163 52.559 53.050 -0.546 0.000 0.973 410 N CB 0.160 37.926 38.487 -1.202 0.000 1.305 410 N HN 0.447 nan 8.380 nan 0.000 0.506 411 N N 1.670 120.287 118.700 -0.137 0.000 2.279 411 N HA 0.089 4.829 4.740 0.000 0.000 0.226 411 N C 0.542 175.964 175.510 -0.147 0.000 1.126 411 N CA -0.527 52.452 53.050 -0.118 0.000 0.846 411 N CB -0.140 38.316 38.487 -0.050 0.000 1.050 411 N HN 0.316 nan 8.380 nan 0.000 0.502 412 G N 0.822 109.502 108.800 -0.200 0.000 2.554 412 G HA2 0.292 4.252 3.960 0.000 0.000 0.238 412 G HA3 0.292 4.252 3.960 0.000 0.000 0.238 412 G C 0.181 174.986 174.900 -0.158 0.000 1.259 412 G CA -0.551 44.455 45.100 -0.157 0.000 0.843 412 G HN 0.329 nan 8.290 nan 0.000 0.582 413 I N 0.668 121.167 120.570 -0.119 0.000 2.741 413 I HA -0.043 4.127 4.170 0.000 0.000 0.288 413 I C 0.704 176.727 176.117 -0.157 0.000 1.192 413 I CA 0.181 61.414 61.300 -0.112 0.000 1.426 413 I CB 0.826 38.808 38.000 -0.030 0.000 1.367 413 I HN 0.412 nan 8.210 nan 0.000 0.563 414 Q N 5.601 125.262 119.800 -0.231 0.000 2.261 414 Q HA 0.320 4.660 4.340 0.000 0.000 0.252 414 Q C -0.948 174.777 176.000 -0.457 0.000 0.915 414 Q CA -0.129 55.439 55.803 -0.392 0.000 0.915 414 Q CB 1.343 29.749 28.738 -0.554 0.000 1.204 414 Q HN 0.621 nan 8.270 nan 0.000 0.421 415 T N 4.366 118.660 114.554 -0.434 0.000 2.797 415 T HA 0.501 4.851 4.350 0.000 0.000 0.279 415 T C -1.109 173.435 174.700 -0.259 0.000 0.991 415 T CA -0.338 61.586 62.100 -0.294 0.000 0.979 415 T CB 0.402 69.202 68.868 -0.113 0.000 0.943 415 T HN 0.533 nan 8.240 nan 0.000 0.444 416 W N 1.874 123.215 121.300 0.069 0.000 2.475 416 W HA 0.479 5.139 4.660 0.000 0.000 0.317 416 W C -0.687 175.929 176.519 0.162 0.000 1.046 416 W CA -1.172 56.227 57.345 0.091 0.000 1.215 416 W CB 1.074 30.560 29.460 0.044 0.000 1.335 416 W HN 0.614 nan 8.180 nan 0.000 0.471 417 W N 5.574 127.014 121.300 0.233 0.000 2.387 417 W HA 0.516 5.176 4.660 0.000 0.000 0.310 417 W C -1.064 175.503 176.519 0.080 0.000 1.181 417 W CA -1.309 56.106 57.345 0.118 0.000 1.333 417 W CB 0.441 29.953 29.460 0.086 0.000 1.286 417 W HN 0.009 nan 8.180 nan 0.000 0.455 418 V N 8.333 128.304 119.914 0.095 0.000 2.385 418 V HA 0.227 4.348 4.120 0.000 0.000 0.269 418 V C 0.482 176.426 176.094 -0.249 0.000 1.043 418 V CA -0.691 61.519 62.300 -0.150 0.000 0.906 418 V CB 0.518 32.240 31.823 -0.169 0.000 0.995 418 V HN 0.367 nan 8.190 nan 0.000 0.467 419 K N 3.014 123.161 120.400 -0.422 0.000 2.109 419 K HA 0.604 4.924 4.320 0.000 0.000 0.243 419 K C 1.341 177.932 176.600 -0.014 0.000 1.006 419 K CA -0.120 55.929 56.287 -0.397 0.000 0.917 419 K CB 1.028 33.154 32.500 -0.622 0.000 1.081 419 K HN 0.619 nan 8.250 nan 0.000 0.468 420 A N 1.284 124.120 122.820 0.027 0.000 2.070 420 A HA -0.167 4.153 4.320 0.000 0.000 0.220 420 A C 1.257 178.902 177.584 0.101 0.000 1.159 420 A CA 2.011 54.109 52.037 0.101 0.000 0.656 420 A CB -0.583 18.436 19.000 0.031 0.000 0.800 420 A HN 0.847 nan 8.150 nan 0.000 0.453 421 D N -2.288 118.131 120.400 0.032 0.000 2.340 421 D HA 0.265 4.905 4.640 0.000 0.000 0.220 421 D C 1.189 177.517 176.300 0.047 0.000 1.039 421 D CA 0.871 54.885 54.000 0.023 0.000 0.866 421 D CB -0.602 40.177 40.800 -0.035 0.000 0.913 421 D HN 0.716 nan 8.370 nan 0.000 0.523 422 G N -0.258 108.601 108.800 0.099 0.000 2.179 422 G HA2 -0.279 3.682 3.960 0.000 0.000 0.260 422 G HA3 -0.279 3.682 3.960 0.000 0.000 0.260 422 G C 0.098 174.893 174.900 -0.176 0.000 0.977 422 G CA 0.096 45.175 45.100 -0.035 0.000 0.641 422 G HN 0.375 nan 8.290 nan 0.000 0.533 423 E N -0.158 119.940 120.200 -0.169 0.000 2.390 423 E HA 0.541 4.891 4.350 0.000 0.000 0.261 423 E C 0.152 176.594 176.600 -0.263 0.000 1.076 423 E CA -0.174 56.103 56.400 -0.205 0.000 0.905 423 E CB 1.928 31.518 29.700 -0.183 0.000 0.984 423 E HN 0.312 nan 8.360 nan 0.000 0.427 424 V N 1.973 121.743 119.914 -0.241 0.000 2.638 424 V HA 0.294 4.415 4.120 0.000 0.000 0.306 424 V C -0.189 175.821 176.094 -0.140 0.000 1.052 424 V CA -0.711 61.454 62.300 -0.224 0.000 0.885 424 V CB 1.979 33.615 31.823 -0.312 0.000 0.999 424 V HN 0.528 nan 8.190 nan 0.000 0.424 425 E N 2.233 122.452 120.200 0.032 0.000 2.256 425 E HA 0.351 4.702 4.350 0.000 0.000 0.267 425 E C -0.949 175.891 176.600 0.400 0.000 0.892 425 E CA -0.973 55.533 56.400 0.177 0.000 0.775 425 E CB 2.164 32.032 29.700 0.280 0.000 1.207 425 E HN 0.638 nan 8.360 nan 0.000 0.420 426 N N 2.179 121.115 118.700 0.393 0.000 2.420 426 N HA 0.133 4.874 4.740 0.000 0.000 0.262 426 N C -1.050 174.623 175.510 0.272 0.000 1.144 426 N CA -0.106 53.221 53.050 0.461 0.000 0.952 426 N CB 0.561 39.282 38.487 0.388 0.000 1.081 426 N HN 0.332 nan 8.380 nan 0.000 0.480 427 V N 0.190 120.231 119.914 0.211 0.000 3.102 427 V HA 0.674 4.794 4.120 0.000 0.000 0.312 427 V C -0.240 175.872 176.094 0.030 0.000 1.135 427 V CA -0.977 61.390 62.300 0.111 0.000 1.022 427 V CB 1.821 33.702 31.823 0.095 0.000 1.056 427 V HN 0.546 nan 8.190 nan 0.000 0.436 428 E N 2.036 122.236 120.200 -0.000 0.000 2.222 428 E HA 0.728 5.078 4.350 0.000 0.000 0.272 428 E C -0.888 175.681 176.600 -0.051 0.000 0.982 428 E CA -0.730 55.654 56.400 -0.026 0.000 0.842 428 E CB 2.539 32.231 29.700 -0.013 0.000 1.144 428 E HN 0.833 nan 8.360 nan 0.000 0.397 429 I N -1.866 118.671 120.570 -0.055 0.000 2.785 429 I HA 0.913 5.084 4.170 0.000 0.000 0.302 429 I C -0.748 175.341 176.117 -0.047 0.000 1.069 429 I CA -0.815 60.443 61.300 -0.070 0.000 1.045 429 I CB 2.182 40.131 38.000 -0.085 0.000 1.236 429 I HN 0.579 nan 8.210 nan 0.000 0.429 430 A N 0.000 122.791 122.820 -0.049 0.000 2.254 430 A HA 0.000 4.320 4.320 0.000 0.000 0.244 430 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 430 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 430 A HN 0.000 nan 8.150 nan 0.000 0.486