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 2h9m_1_C DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.279 176.094 0.308 0.000 1.182 31 V CA 0.000 62.423 62.300 0.206 0.000 1.235 31 V CB 0.000 31.949 31.823 0.209 0.000 1.184 32 K N 5.197 125.708 120.400 0.185 0.000 2.464 32 K HA 0.728 5.051 4.320 0.005 0.000 0.253 32 K C -2.818 173.744 176.600 -0.064 0.000 0.933 32 K CA -1.740 54.547 56.287 -0.001 0.000 0.801 32 K CB 3.443 35.904 32.500 -0.065 0.000 1.271 32 K HN 0.412 nan 8.250 nan 0.000 0.430 33 P HA 0.132 nan 4.420 nan 0.000 0.276 33 P C -0.927 176.270 177.300 -0.172 0.000 1.252 33 P CA -0.455 62.524 63.100 -0.201 0.000 0.802 33 P CB 0.524 32.020 31.700 -0.339 0.000 1.035 34 N N -0.158 118.435 118.700 -0.179 0.000 2.599 34 N HA 0.062 4.805 4.740 0.005 0.000 0.309 34 N C -0.814 174.641 175.510 -0.091 0.000 1.743 34 N CA -0.645 52.337 53.050 -0.114 0.000 0.918 34 N CB -0.986 37.452 38.487 -0.082 0.000 1.339 34 N HN 0.206 nan 8.380 nan 0.000 0.493 35 Y N 1.507 121.777 120.300 -0.051 0.000 2.805 35 Y HA 0.208 4.761 4.550 0.005 0.000 0.331 35 Y C 1.005 176.983 175.900 0.130 0.000 1.241 35 Y CA 0.393 58.515 58.100 0.037 0.000 1.546 35 Y CB 0.362 38.801 38.460 -0.035 0.000 1.248 35 Y HN 0.413 nan 8.280 nan 0.000 0.559 36 A N 4.149 127.170 122.820 0.335 0.000 2.414 36 A HA 0.574 4.896 4.320 0.005 0.000 0.306 36 A C -1.406 176.305 177.584 0.211 0.000 1.054 36 A CA -0.965 51.232 52.037 0.267 0.000 0.724 36 A CB 1.072 20.119 19.000 0.079 0.000 1.267 36 A HN 0.650 nan 8.150 nan 0.000 0.418 37 L N 1.662 122.894 121.223 0.016 0.000 2.513 37 L HA 0.215 4.558 4.340 0.005 0.000 0.272 37 L C 0.864 177.500 176.870 -0.390 0.000 1.187 37 L CA 0.902 55.437 54.840 -0.509 0.000 0.895 37 L CB 0.161 41.812 42.059 -0.680 0.000 1.147 37 L HN 0.756 nan 8.230 nan 0.000 0.483 38 K N 4.389 124.513 120.400 -0.459 0.000 2.344 38 K HA 0.298 4.621 4.320 0.005 0.000 0.200 38 K C -0.488 175.488 176.600 -1.040 0.000 1.132 38 K CA 0.739 56.642 56.287 -0.640 0.000 0.935 38 K CB 0.389 32.620 32.500 -0.447 0.000 1.089 38 K HN 0.456 nan 8.250 nan 0.000 0.496 39 F N 0.037 119.844 119.950 -0.237 0.000 2.619 39 F HA 0.314 4.844 4.527 0.004 0.000 0.308 39 F C -0.386 175.242 175.800 -0.286 0.000 1.097 39 F CA -0.870 57.010 58.000 -0.200 0.000 0.953 39 F CB 2.071 41.002 39.000 -0.115 0.000 1.287 39 F HN -0.397 nan 8.300 nan 0.000 0.446 40 T N 3.599 118.128 114.554 -0.041 0.000 2.786 40 T HA 0.589 4.942 4.350 0.005 0.000 0.283 40 T C -1.047 173.589 174.700 -0.107 0.000 0.992 40 T CA -0.459 61.563 62.100 -0.130 0.000 0.954 40 T CB 0.898 69.677 68.868 -0.149 0.000 0.934 40 T HN 0.163 nan 8.240 nan 0.000 0.440 41 L N 3.516 124.598 121.223 -0.234 0.000 2.277 41 L HA 0.680 5.023 4.340 0.005 0.000 0.284 41 L C 0.403 177.080 176.870 -0.322 0.000 1.028 41 L CA -0.628 53.956 54.840 -0.426 0.000 0.835 41 L CB 0.439 41.852 42.059 -1.076 0.000 1.215 41 L HN 0.780 nan 8.230 nan 0.000 0.425 42 A N 1.660 124.440 122.820 -0.068 0.000 2.312 42 A HA 0.857 5.180 4.320 0.005 0.000 0.326 42 A C 0.816 178.500 177.584 0.167 0.000 1.172 42 A CA 0.458 52.516 52.037 0.037 0.000 0.821 42 A CB 1.233 20.245 19.000 0.020 0.000 1.166 42 A HN 0.864 nan 8.150 nan 0.000 0.493 43 G N 0.134 109.003 108.800 0.115 0.000 3.847 43 G HA2 0.029 3.992 3.960 0.005 0.000 0.189 43 G HA3 0.029 3.992 3.960 0.005 0.000 0.189 43 G C 0.120 174.977 174.900 -0.072 0.000 0.907 43 G CA -0.378 44.710 45.100 -0.020 0.000 0.893 43 G HN 0.737 nan 8.290 nan 0.000 0.379 44 H N 1.745 120.885 119.070 0.118 0.000 2.815 44 H HA 0.307 4.865 4.556 0.004 0.000 0.350 44 H C 1.559 176.901 175.328 0.023 0.000 1.080 44 H CA 1.357 57.443 56.048 0.065 0.000 1.433 44 H CB 1.624 31.435 29.762 0.082 0.000 1.432 44 H HN 0.311 nan 8.280 nan 0.000 0.592 45 T N -0.180 114.458 114.554 0.140 0.000 3.069 45 T HA 0.240 4.593 4.350 0.005 0.000 0.252 45 T C 0.626 175.358 174.700 0.054 0.000 1.053 45 T CA -0.035 62.104 62.100 0.066 0.000 0.964 45 T CB 0.832 69.720 68.868 0.033 0.000 1.005 45 T HN 0.347 nan 8.240 nan 0.000 0.532 46 K N 0.199 120.638 120.400 0.063 0.000 2.399 46 K HA 0.743 5.065 4.320 0.005 0.000 0.260 46 K C -0.668 175.932 176.600 -0.000 0.000 1.049 46 K CA -1.133 55.167 56.287 0.021 0.000 0.890 46 K CB 1.869 34.369 32.500 0.000 0.000 1.430 46 K HN 0.117 nan 8.250 nan 0.000 0.459 47 A N 1.111 123.914 122.820 -0.030 0.000 2.603 47 A HA 0.090 4.413 4.320 0.005 0.000 0.235 47 A C 0.158 177.670 177.584 -0.119 0.000 1.035 47 A CA 0.044 52.044 52.037 -0.063 0.000 0.755 47 A CB -0.308 18.650 19.000 -0.069 0.000 0.954 47 A HN 0.338 nan 8.150 nan 0.000 0.511 48 V N 3.126 122.958 119.914 -0.138 0.000 2.775 48 V HA 0.274 4.396 4.120 0.005 0.000 0.299 48 V C 1.422 177.423 176.094 -0.155 0.000 1.062 48 V CA 0.724 62.894 62.300 -0.216 0.000 1.063 48 V CB 1.365 33.098 31.823 -0.150 0.000 0.994 48 V HN 1.223 nan 8.190 nan 0.000 0.483 49 S N 0.925 116.534 115.700 -0.151 0.000 2.564 49 S HA 0.240 4.713 4.470 0.005 0.000 0.231 49 S C 0.614 175.216 174.600 0.004 0.000 1.067 49 S CA 0.322 58.481 58.200 -0.069 0.000 0.908 49 S CB 0.557 63.704 63.200 -0.087 0.000 0.809 49 S HN 0.758 nan 8.310 nan 0.000 0.491 50 S N 0.619 116.263 115.700 -0.094 0.000 2.543 50 S HA 0.592 5.065 4.470 0.005 0.000 0.273 50 S C -1.337 173.133 174.600 -0.216 0.000 1.152 50 S CA -0.391 57.676 58.200 -0.223 0.000 0.910 50 S CB 1.509 64.608 63.200 -0.168 0.000 1.105 50 S HN 0.978 nan 8.310 nan 0.000 0.465 51 V N 1.992 121.728 119.914 -0.297 0.000 2.680 51 V HA 0.890 5.012 4.120 0.005 0.000 0.309 51 V C -1.247 174.723 176.094 -0.206 0.000 1.052 51 V CA -0.772 61.410 62.300 -0.196 0.000 0.908 51 V CB 1.918 33.624 31.823 -0.194 0.000 1.001 51 V HN 0.748 nan 8.190 nan 0.000 0.431 52 K N 3.354 123.721 120.400 -0.055 0.000 2.513 52 K HA 0.540 4.863 4.320 0.005 0.000 0.251 52 K C -1.487 175.237 176.600 0.206 0.000 0.939 52 K CA -0.273 56.083 56.287 0.114 0.000 0.793 52 K CB 2.300 34.989 32.500 0.315 0.000 1.241 52 K HN 0.688 nan 8.250 nan 0.000 0.431 53 F N 1.619 121.672 119.950 0.171 0.000 2.443 53 F HA 0.079 4.609 4.527 0.005 0.000 0.353 53 F C 1.557 177.118 175.800 -0.399 0.000 1.101 53 F CA 0.098 58.080 58.000 -0.029 0.000 1.226 53 F CB 0.755 39.687 39.000 -0.114 0.000 1.140 53 F HN 0.417 nan 8.300 nan 0.000 0.557 54 S N 3.453 118.722 115.700 -0.718 0.000 2.560 54 S HA 0.117 4.590 4.470 0.005 0.000 0.284 54 S C -1.947 172.314 174.600 -0.565 0.000 1.327 54 S CA -1.022 56.326 58.200 -1.419 0.000 1.055 54 S CB 0.958 63.246 63.200 -1.520 0.000 0.868 54 S HN 0.405 nan 8.310 nan 0.000 0.506 55 P HA -0.135 nan 4.420 nan 0.000 0.218 55 P C 0.964 178.155 177.300 -0.182 0.000 1.148 55 P CA 1.298 64.290 63.100 -0.178 0.000 0.822 55 P CB -0.236 31.421 31.700 -0.072 0.000 0.784 56 N N -0.863 117.718 118.700 -0.198 0.000 2.521 56 N HA 0.016 4.759 4.740 0.005 0.000 0.188 56 N C 1.272 176.683 175.510 -0.165 0.000 1.146 56 N CA 0.948 53.911 53.050 -0.145 0.000 0.893 56 N CB -1.408 37.018 38.487 -0.102 0.000 0.975 56 N HN 0.163 nan 8.380 nan 0.000 0.451 57 G N 0.114 108.746 108.800 -0.280 0.000 2.175 57 G HA2 -0.422 3.541 3.960 0.005 0.000 0.265 57 G HA3 -0.422 3.541 3.960 0.005 0.000 0.265 57 G C 0.667 175.453 174.900 -0.189 0.000 0.979 57 G CA 0.701 45.591 45.100 -0.349 0.000 0.663 57 G HN 0.580 nan 8.290 nan 0.000 0.533 58 E N -1.352 118.659 120.200 -0.316 0.000 2.122 58 E HA 0.152 4.504 4.350 0.005 0.000 0.190 58 E C 0.714 176.896 176.600 -0.697 0.000 0.977 58 E CA 0.144 56.204 56.400 -0.566 0.000 0.820 58 E CB 0.185 29.379 29.700 -0.844 0.000 0.770 58 E HN 0.669 nan 8.360 nan 0.000 0.462 59 W N 0.182 121.424 121.300 -0.095 0.000 2.781 59 W HA 0.479 5.142 4.660 0.005 0.000 0.345 59 W C -1.076 175.524 176.519 0.136 0.000 1.085 59 W CA -1.196 56.165 57.345 0.026 0.000 1.198 59 W CB 1.141 30.640 29.460 0.065 0.000 1.423 59 W HN -0.129 nan 8.180 nan 0.000 0.532 60 L N 2.758 124.295 121.223 0.524 0.000 2.305 60 L HA 0.806 5.149 4.340 0.005 0.000 0.284 60 L C -0.192 177.009 176.870 0.552 0.000 1.013 60 L CA -0.487 54.556 54.840 0.338 0.000 0.819 60 L CB 0.842 42.922 42.059 0.035 0.000 1.227 60 L HN 0.497 nan 8.230 nan 0.000 0.417 61 A N 3.440 126.600 122.820 0.566 0.000 2.306 61 A HA 0.811 5.134 4.320 0.005 0.000 0.314 61 A C -0.409 177.309 177.584 0.225 0.000 1.164 61 A CA -0.039 52.192 52.037 0.325 0.000 0.822 61 A CB 0.767 19.771 19.000 0.006 0.000 1.130 61 A HN 0.828 nan 8.150 nan 0.000 0.496 62 S N 0.891 116.741 115.700 0.250 0.000 2.548 62 S HA 0.792 5.265 4.470 0.005 0.000 0.286 62 S C -0.364 174.308 174.600 0.120 0.000 1.098 62 S CA -0.020 58.310 58.200 0.217 0.000 0.930 62 S CB 1.521 64.988 63.200 0.446 0.000 1.070 62 S HN 1.678 nan 8.310 nan 0.000 0.480 63 S N 1.080 116.756 115.700 -0.039 0.000 2.607 63 S HA 0.886 5.359 4.470 0.005 0.000 0.303 63 S C -0.377 174.053 174.600 -0.283 0.000 1.086 63 S CA -0.643 57.490 58.200 -0.113 0.000 0.995 63 S CB 1.570 64.716 63.200 -0.090 0.000 1.084 63 S HN 1.268 nan 8.310 nan 0.000 0.507 64 S N -0.277 115.251 115.700 -0.287 0.000 2.579 64 S HA 0.652 5.125 4.470 0.005 0.000 0.272 64 S C 0.790 175.292 174.600 -0.164 0.000 1.141 64 S CA -0.189 57.809 58.200 -0.337 0.000 0.843 64 S CB 1.044 63.859 63.200 -0.641 0.000 1.122 64 S HN 1.468 nan 8.310 nan 0.000 0.468 65 A N 1.533 124.274 122.820 -0.132 0.000 2.131 65 A HA -0.062 4.261 4.320 0.005 0.000 0.220 65 A C 1.366 178.921 177.584 -0.049 0.000 1.158 65 A CA 2.047 54.033 52.037 -0.084 0.000 0.665 65 A CB -0.893 18.068 19.000 -0.066 0.000 0.795 65 A HN 0.916 nan 8.150 nan 0.000 0.460 66 D N -1.290 119.092 120.400 -0.029 0.000 2.363 66 D HA -0.062 4.581 4.640 0.005 0.000 0.226 66 D C 0.620 176.937 176.300 0.029 0.000 1.020 66 D CA 0.645 54.656 54.000 0.019 0.000 0.892 66 D CB -0.437 40.406 40.800 0.072 0.000 0.900 66 D HN 0.525 nan 8.370 nan 0.000 0.531 67 K N -1.582 118.825 120.400 0.012 0.000 3.512 67 K HA -0.146 4.176 4.320 0.005 0.000 0.309 67 K C -0.285 176.352 176.600 0.063 0.000 1.350 67 K CA 0.593 56.906 56.287 0.044 0.000 0.960 67 K CB -1.811 30.728 32.500 0.064 0.000 1.290 67 K HN 0.294 nan 8.250 nan 0.000 0.454 68 L N 1.031 122.284 121.223 0.050 0.000 2.330 68 L HA 0.625 4.968 4.340 0.005 0.000 0.271 68 L C 0.263 177.157 176.870 0.039 0.000 1.013 68 L CA -1.227 53.634 54.840 0.035 0.000 0.816 68 L CB 1.433 43.538 42.059 0.077 0.000 1.287 68 L HN -0.031 nan 8.230 nan 0.000 0.435 69 I N 1.440 121.952 120.570 -0.097 0.000 2.441 69 I HA 0.389 4.562 4.170 0.005 0.000 0.295 69 I C -0.426 175.614 176.117 -0.129 0.000 0.994 69 I CA -0.511 60.711 61.300 -0.131 0.000 1.144 69 I CB 1.807 39.559 38.000 -0.413 0.000 1.314 69 I HN 0.488 nan 8.210 nan 0.000 0.445 70 K N 6.083 126.463 120.400 -0.033 0.000 2.371 70 K HA 0.643 4.965 4.320 0.005 0.000 0.251 70 K C -1.290 175.095 176.600 -0.359 0.000 0.934 70 K CA -0.791 55.346 56.287 -0.250 0.000 0.798 70 K CB 2.514 34.821 32.500 -0.322 0.000 1.204 70 K HN 0.327 nan 8.250 nan 0.000 0.427 71 I N 2.047 122.240 120.570 -0.628 0.000 2.441 71 I HA 0.416 4.589 4.170 0.005 0.000 0.295 71 I C -0.943 174.826 176.117 -0.580 0.000 0.994 71 I CA -0.815 60.220 61.300 -0.441 0.000 1.144 71 I CB 0.844 38.557 38.000 -0.478 0.000 1.314 71 I HN 0.583 nan 8.210 nan 0.000 0.445 72 W N 2.777 124.125 121.300 0.080 0.000 2.936 72 W HA 0.649 5.311 4.660 0.004 0.000 0.338 72 W C 0.476 177.196 176.519 0.334 0.000 1.121 72 W CA -1.053 56.375 57.345 0.138 0.000 1.209 72 W CB 1.331 30.859 29.460 0.114 0.000 1.420 72 W HN 0.660 nan 8.180 nan 0.000 0.516 73 G N 0.757 109.855 108.800 0.497 0.000 2.334 73 G HA2 0.375 4.338 3.960 0.005 0.000 0.261 73 G HA3 0.375 4.338 3.960 0.005 0.000 0.261 73 G C 0.742 175.729 174.900 0.146 0.000 1.257 73 G CA 0.165 45.448 45.100 0.305 0.000 0.935 73 G HN 0.812 nan 8.290 nan 0.000 0.480 74 A N 2.715 125.541 122.820 0.009 0.000 2.066 74 A HA 0.058 4.381 4.320 0.005 0.000 0.218 74 A C 1.596 179.043 177.584 -0.230 0.000 1.157 74 A CA 1.033 53.050 52.037 -0.035 0.000 0.670 74 A CB -0.156 18.780 19.000 -0.106 0.000 0.804 74 A HN 0.739 nan 8.150 nan 0.000 0.453 75 Y N -0.322 119.981 120.300 0.005 0.000 2.524 75 Y HA 0.107 4.660 4.550 0.005 0.000 0.270 75 Y C 1.311 177.167 175.900 -0.074 0.000 1.094 75 Y CA 0.491 58.574 58.100 -0.029 0.000 1.276 75 Y CB 0.259 38.679 38.460 -0.066 0.000 1.130 75 Y HN 0.517 nan 8.280 nan 0.000 0.536 76 D N -2.632 117.690 120.400 -0.130 0.000 2.500 76 D HA 0.230 4.873 4.640 0.005 0.000 0.217 76 D C 1.706 177.359 176.300 -1.079 0.000 1.159 76 D CA 0.501 54.189 54.000 -0.521 0.000 0.828 76 D CB 0.110 40.816 40.800 -0.156 0.000 1.039 76 D HN 0.174 nan 8.370 nan 0.000 0.512 77 G N 1.113 109.522 108.800 -0.650 0.000 2.155 77 G HA2 -0.374 3.589 3.960 0.005 0.000 0.257 77 G HA3 -0.374 3.589 3.960 0.005 0.000 0.257 77 G C 0.196 175.086 174.900 -0.017 0.000 0.983 77 G CA 0.383 45.240 45.100 -0.405 0.000 0.676 77 G HN 0.608 nan 8.290 nan 0.000 0.528 78 K N 0.070 120.494 120.400 0.041 0.000 2.368 78 K HA 0.388 4.711 4.320 0.005 0.000 0.282 78 K C 0.255 177.051 176.600 0.326 0.000 1.035 78 K CA -0.866 55.524 56.287 0.172 0.000 0.973 78 K CB 0.074 32.636 32.500 0.105 0.000 0.957 78 K HN 0.139 nan 8.250 nan 0.000 0.474 79 F N 4.076 124.144 119.950 0.198 0.000 2.543 79 F HA 0.014 4.545 4.527 0.005 0.000 0.375 79 F C 0.951 176.660 175.800 -0.152 0.000 1.075 79 F CA 0.161 58.104 58.000 -0.096 0.000 1.225 79 F CB 1.033 39.898 39.000 -0.226 0.000 1.099 79 F HN 0.787 nan 8.300 nan 0.000 0.561 80 E N 4.655 124.195 120.200 -1.100 0.000 2.134 80 E HA 0.168 4.521 4.350 0.005 0.000 0.194 80 E C -0.595 175.283 176.600 -1.204 0.000 0.937 80 E CA 0.859 56.745 56.400 -0.857 0.000 0.874 80 E CB 0.205 29.555 29.700 -0.584 0.000 0.853 80 E HN 0.669 nan 8.360 nan 0.000 0.471 81 K N -1.924 117.597 120.400 -1.465 0.000 2.579 81 K HA 0.488 4.811 4.320 0.005 0.000 0.284 81 K C -1.380 174.835 176.600 -0.641 0.000 0.990 81 K CA -0.859 54.865 56.287 -0.938 0.000 0.880 81 K CB 1.502 33.682 32.500 -0.532 0.000 1.488 81 K HN -0.123 nan 8.250 nan 0.000 0.425 82 T N 1.536 115.961 114.554 -0.215 0.000 2.823 82 T HA 0.524 4.877 4.350 0.005 0.000 0.279 82 T C -0.539 174.022 174.700 -0.232 0.000 0.998 82 T CA -0.647 61.368 62.100 -0.143 0.000 0.994 82 T CB 0.501 69.362 68.868 -0.012 0.000 0.960 82 T HN 0.411 nan 8.240 nan 0.000 0.448 83 I N 3.359 123.732 120.570 -0.329 0.000 2.382 83 I HA 0.420 4.593 4.170 0.005 0.000 0.286 83 I C 0.142 175.952 176.117 -0.512 0.000 1.002 83 I CA -0.495 60.514 61.300 -0.486 0.000 1.135 83 I CB 1.524 39.069 38.000 -0.758 0.000 1.288 83 I HN 0.655 nan 8.210 nan 0.000 0.448 84 S N 3.212 118.718 115.700 -0.324 0.000 2.568 84 S HA 0.928 5.401 4.470 0.005 0.000 0.293 84 S C 0.138 174.794 174.600 0.094 0.000 1.089 84 S CA -0.015 58.110 58.200 -0.125 0.000 0.945 84 S CB 2.397 65.570 63.200 -0.045 0.000 1.077 84 S HN 0.934 nan 8.310 nan 0.000 0.485 85 G N 0.363 109.280 108.800 0.196 0.000 3.847 85 G HA2 0.041 4.004 3.960 0.005 0.000 0.189 85 G HA3 0.041 4.004 3.960 0.005 0.000 0.189 85 G C -0.172 174.814 174.900 0.144 0.000 0.907 85 G CA -0.535 44.714 45.100 0.248 0.000 0.893 85 G HN 0.738 nan 8.290 nan 0.000 0.379 86 H N 1.282 120.504 119.070 0.252 0.000 2.871 86 H HA 0.259 4.818 4.556 0.004 0.000 0.355 86 H C 0.835 176.213 175.328 0.083 0.000 1.092 86 H CA 0.692 56.828 56.048 0.148 0.000 1.420 86 H CB 1.334 31.184 29.762 0.147 0.000 1.400 86 H HN 0.232 nan 8.280 nan 0.000 0.604 87 K N 1.976 122.503 120.400 0.212 0.000 2.361 87 K HA 0.228 4.551 4.320 0.005 0.000 0.194 87 K C 0.264 176.918 176.600 0.090 0.000 1.032 87 K CA 0.371 56.729 56.287 0.118 0.000 1.048 87 K CB 0.775 33.328 32.500 0.090 0.000 0.842 87 K HN 0.321 nan 8.250 nan 0.000 0.526 88 L N -1.175 120.103 121.223 0.092 0.000 2.301 88 L HA 0.394 4.737 4.340 0.005 0.000 0.249 88 L C 0.315 177.175 176.870 -0.016 0.000 1.069 88 L CA -1.342 53.514 54.840 0.026 0.000 0.865 88 L CB 1.346 43.411 42.059 0.010 0.000 1.467 88 L HN -0.043 nan 8.230 nan 0.000 0.419 89 G N 0.432 109.192 108.800 -0.066 0.000 2.562 89 G HA2 0.354 4.316 3.960 0.005 0.000 0.233 89 G HA3 0.354 4.316 3.960 0.005 0.000 0.233 89 G C -0.635 174.174 174.900 -0.151 0.000 1.266 89 G CA -0.118 44.924 45.100 -0.097 0.000 0.852 89 G HN 0.346 nan 8.290 nan 0.000 0.581 90 I N 0.380 120.860 120.570 -0.150 0.000 2.441 90 I HA 0.205 4.378 4.170 0.005 0.000 0.295 90 I C 0.844 176.865 176.117 -0.160 0.000 0.994 90 I CA -0.417 60.772 61.300 -0.186 0.000 1.144 90 I CB 2.284 40.199 38.000 -0.143 0.000 1.314 90 I HN 0.457 nan 8.210 nan 0.000 0.445 91 S N 2.021 117.615 115.700 -0.177 0.000 2.502 91 S HA 0.149 4.622 4.470 0.005 0.000 0.215 91 S C -0.118 174.389 174.600 -0.154 0.000 1.009 91 S CA 0.173 58.230 58.200 -0.238 0.000 0.908 91 S CB 0.063 62.994 63.200 -0.448 0.000 0.801 91 S HN 0.700 nan 8.310 nan 0.000 0.505 92 D N -0.356 120.001 120.400 -0.072 0.000 2.717 92 D HA 0.488 5.130 4.640 0.005 0.000 0.223 92 D C -1.699 174.619 176.300 0.030 0.000 1.240 92 D CA -0.231 53.795 54.000 0.043 0.000 0.801 92 D CB 2.259 43.124 40.800 0.108 0.000 1.556 92 D HN -0.054 nan 8.370 nan 0.000 0.462 93 V N 0.820 120.755 119.914 0.034 0.000 3.007 93 V HA 0.984 5.107 4.120 0.005 0.000 0.311 93 V C -1.470 174.662 176.094 0.062 0.000 1.120 93 V CA -0.190 62.118 62.300 0.014 0.000 0.980 93 V CB 1.728 33.506 31.823 -0.075 0.000 1.033 93 V HN 0.837 nan 8.190 nan 0.000 0.429 94 A N 4.311 127.184 122.820 0.089 0.000 2.574 94 A HA 0.787 5.110 4.320 0.005 0.000 0.297 94 A C -1.989 175.788 177.584 0.322 0.000 1.062 94 A CA -0.581 51.611 52.037 0.258 0.000 0.686 94 A CB 1.163 20.379 19.000 0.360 0.000 1.285 94 A HN 0.845 nan 8.150 nan 0.000 0.403 95 W N 1.650 123.153 121.300 0.338 0.000 2.438 95 W HA 0.536 5.199 4.660 0.005 0.000 0.324 95 W C 1.031 177.494 176.519 -0.094 0.000 1.119 95 W CA 0.214 57.659 57.345 0.165 0.000 1.221 95 W CB 1.742 31.270 29.460 0.113 0.000 1.253 95 W HN 0.856 nan 8.180 nan 0.000 0.555 96 S N 0.548 115.998 115.700 -0.416 0.000 2.584 96 S HA 0.072 4.545 4.470 0.005 0.000 0.270 96 S C 0.982 175.497 174.600 -0.142 0.000 1.346 96 S CA -0.288 57.465 58.200 -0.745 0.000 1.018 96 S CB 1.272 63.953 63.200 -0.864 0.000 0.899 96 S HN 0.471 nan 8.310 nan 0.000 0.542 97 S N 1.326 116.961 115.700 -0.110 0.000 2.400 97 S HA -0.134 4.339 4.470 0.005 0.000 0.232 97 S C 1.391 175.983 174.600 -0.014 0.000 1.025 97 S CA 1.488 59.678 58.200 -0.018 0.000 0.993 97 S CB -0.628 62.565 63.200 -0.012 0.000 0.808 97 S HN 0.976 nan 8.310 nan 0.000 0.478 98 D N 0.393 120.779 120.400 -0.024 0.000 2.336 98 D HA 0.121 4.764 4.640 0.005 0.000 0.229 98 D C 0.387 176.713 176.300 0.043 0.000 1.061 98 D CA 0.421 54.423 54.000 0.003 0.000 0.875 98 D CB -0.491 40.310 40.800 0.002 0.000 0.904 98 D HN 0.113 nan 8.370 nan 0.000 0.525 99 S N -1.044 114.702 115.700 0.077 0.000 3.380 99 S HA -0.272 4.201 4.470 0.005 0.000 0.300 99 S C 0.802 175.600 174.600 0.330 0.000 1.255 99 S CA 1.032 59.346 58.200 0.191 0.000 0.963 99 S CB -2.335 60.881 63.200 0.027 0.000 1.106 99 S HN 0.664 nan 8.310 nan 0.000 0.629 100 N N -0.236 118.581 118.700 0.195 0.000 2.388 100 N HA 0.310 5.053 4.740 0.005 0.000 0.176 100 N C 0.117 175.705 175.510 0.129 0.000 1.062 100 N CA 0.476 53.620 53.050 0.155 0.000 0.895 100 N CB 0.296 38.832 38.487 0.082 0.000 1.018 100 N HN 0.382 nan 8.380 nan 0.000 0.456 101 L N 1.231 122.504 121.223 0.084 0.000 2.354 101 L HA 0.551 4.894 4.340 0.005 0.000 0.269 101 L C -0.902 175.999 176.870 0.052 0.000 1.005 101 L CA -0.772 54.104 54.840 0.060 0.000 0.819 101 L CB 2.230 44.301 42.059 0.021 0.000 1.311 101 L HN -0.097 nan 8.230 nan 0.000 0.423 102 L N 2.124 123.416 121.223 0.115 0.000 2.333 102 L HA 0.700 5.043 4.340 0.005 0.000 0.269 102 L C -0.651 176.475 176.870 0.428 0.000 1.010 102 L CA -0.892 54.020 54.840 0.120 0.000 0.818 102 L CB 2.471 44.430 42.059 -0.168 0.000 1.306 102 L HN 0.286 nan 8.230 nan 0.000 0.430 103 V N 1.332 121.481 119.914 0.392 0.000 2.604 103 V HA 0.723 4.846 4.120 0.005 0.000 0.305 103 V C -0.435 175.769 176.094 0.184 0.000 1.043 103 V CA -0.156 62.248 62.300 0.173 0.000 0.888 103 V CB 2.248 33.941 31.823 -0.217 0.000 0.995 103 V HN 0.889 nan 8.190 nan 0.000 0.429 104 S N 5.193 121.050 115.700 0.263 0.000 2.566 104 S HA 0.932 5.405 4.470 0.005 0.000 0.298 104 S C -0.463 174.215 174.600 0.130 0.000 1.083 104 S CA -0.321 58.028 58.200 0.247 0.000 0.978 104 S CB 1.948 65.423 63.200 0.458 0.000 1.073 104 S HN 1.669 nan 8.310 nan 0.000 0.491 105 A N 1.299 124.123 122.820 0.008 0.000 2.304 105 A HA 0.792 5.115 4.320 0.005 0.000 0.314 105 A C -0.104 177.378 177.584 -0.171 0.000 1.187 105 A CA -0.658 51.352 52.037 -0.046 0.000 0.810 105 A CB 1.079 20.083 19.000 0.007 0.000 1.183 105 A HN 0.950 nan 8.150 nan 0.000 0.487 106 S N 1.021 116.576 115.700 -0.242 0.000 2.566 106 S HA 0.423 4.896 4.470 0.005 0.000 0.298 106 S C 0.152 174.702 174.600 -0.083 0.000 1.083 106 S CA -0.519 57.491 58.200 -0.316 0.000 0.978 106 S CB 1.185 63.943 63.200 -0.735 0.000 1.073 106 S HN 0.581 nan 8.310 nan 0.000 0.491 107 D N 1.605 121.952 120.400 -0.088 0.000 2.311 107 D HA -0.084 4.559 4.640 0.005 0.000 0.212 107 D C 1.058 177.451 176.300 0.155 0.000 0.972 107 D CA 1.125 55.126 54.000 0.002 0.000 0.887 107 D CB -0.155 40.494 40.800 -0.252 0.000 0.915 107 D HN 0.766 nan 8.370 nan 0.000 0.497 108 D N 0.140 120.590 120.400 0.082 0.000 2.338 108 D HA -0.090 4.553 4.640 0.005 0.000 0.239 108 D C 0.350 176.728 176.300 0.131 0.000 1.095 108 D CA 0.110 54.182 54.000 0.121 0.000 0.888 108 D CB -0.191 40.694 40.800 0.142 0.000 0.899 108 D HN 0.079 nan 8.370 nan 0.000 0.525 109 K N -1.706 118.779 120.400 0.141 0.000 3.553 109 K HA -0.163 4.160 4.320 0.005 0.000 0.303 109 K C 0.094 176.791 176.600 0.162 0.000 1.327 109 K CA 1.353 57.730 56.287 0.150 0.000 0.983 109 K CB -2.611 29.964 32.500 0.125 0.000 1.275 109 K HN 0.570 nan 8.250 nan 0.000 0.453 110 T N -1.161 113.473 114.554 0.133 0.000 2.932 110 T HA 0.736 5.089 4.350 0.005 0.000 0.289 110 T C -0.078 174.674 174.700 0.085 0.000 1.039 110 T CA -1.132 61.023 62.100 0.093 0.000 1.024 110 T CB 1.962 70.874 68.868 0.073 0.000 1.090 110 T HN 0.091 nan 8.240 nan 0.000 0.496 111 L N 0.993 122.166 121.223 -0.084 0.000 2.334 111 L HA 0.650 4.993 4.340 0.005 0.000 0.272 111 L C 0.243 177.009 176.870 -0.174 0.000 1.020 111 L CA -0.748 54.032 54.840 -0.101 0.000 0.812 111 L CB 1.547 43.415 42.059 -0.319 0.000 1.264 111 L HN 0.649 nan 8.230 nan 0.000 0.439 112 K N 2.515 122.835 120.400 -0.133 0.000 2.397 112 K HA 0.613 4.936 4.320 0.005 0.000 0.253 112 K C -1.238 174.995 176.600 -0.611 0.000 0.932 112 K CA -0.489 55.468 56.287 -0.551 0.000 0.795 112 K CB 2.190 34.072 32.500 -1.030 0.000 1.159 112 K HN 0.418 nan 8.250 nan 0.000 0.424 113 I N 2.696 122.910 120.570 -0.594 0.000 2.342 113 I HA 0.301 4.474 4.170 0.005 0.000 0.291 113 I C -0.808 175.050 176.117 -0.432 0.000 1.010 113 I CA -0.578 60.526 61.300 -0.327 0.000 1.308 113 I CB 0.562 38.482 38.000 -0.133 0.000 1.400 113 I HN 0.400 nan 8.210 nan 0.000 0.488 114 W N 4.504 125.795 121.300 -0.015 0.000 2.689 114 W HA 0.337 4.999 4.660 0.004 0.000 0.340 114 W C -0.065 176.429 176.519 -0.041 0.000 1.060 114 W CA -0.656 56.656 57.345 -0.055 0.000 1.218 114 W CB 0.826 30.227 29.460 -0.098 0.000 1.410 114 W HN 0.345 nan 8.180 nan 0.000 0.528 115 D N 1.678 122.192 120.400 0.189 0.000 2.316 115 D HA 0.110 4.753 4.640 0.005 0.000 0.245 115 D C 0.858 177.197 176.300 0.064 0.000 1.171 115 D CA 0.018 54.078 54.000 0.101 0.000 0.856 115 D CB 1.900 42.737 40.800 0.062 0.000 1.090 115 D HN 0.231 nan 8.370 nan 0.000 0.476 116 V N 3.816 123.747 119.914 0.029 0.000 2.295 116 V HA -0.265 3.858 4.120 0.005 0.000 0.246 116 V C 2.622 178.654 176.094 -0.104 0.000 1.049 116 V CA 2.123 64.387 62.300 -0.059 0.000 1.024 116 V CB -0.764 31.062 31.823 0.006 0.000 0.648 116 V HN 0.708 nan 8.190 nan 0.000 0.447 117 S N 1.459 117.131 115.700 -0.045 0.000 2.356 117 S HA -0.216 4.257 4.470 0.005 0.000 0.223 117 S C 2.129 176.689 174.600 -0.066 0.000 1.032 117 S CA 1.984 60.150 58.200 -0.057 0.000 1.005 117 S CB -0.707 62.491 63.200 -0.002 0.000 0.867 117 S HN 0.734 nan 8.310 nan 0.000 0.449 118 S N 0.330 116.011 115.700 -0.033 0.000 2.446 118 S HA 0.400 4.872 4.470 0.005 0.000 0.225 118 S C 1.808 176.387 174.600 -0.035 0.000 1.016 118 S CA 0.755 58.939 58.200 -0.026 0.000 0.943 118 S CB -0.834 62.366 63.200 0.000 0.000 0.786 118 S HN 1.727 nan 8.310 nan 0.000 0.508 119 G N 0.492 109.274 108.800 -0.030 0.000 2.143 119 G HA2 -0.248 3.715 3.960 0.005 0.000 0.249 119 G HA3 -0.248 3.715 3.960 0.005 0.000 0.249 119 G C -0.054 174.919 174.900 0.122 0.000 0.981 119 G CA 0.264 45.346 45.100 -0.030 0.000 0.665 119 G HN 0.644 nan 8.290 nan 0.000 0.528 120 K N 0.211 120.696 120.400 0.143 0.000 2.205 120 K HA 0.541 4.864 4.320 0.005 0.000 0.279 120 K C 0.669 177.388 176.600 0.197 0.000 1.027 120 K CA -0.386 55.991 56.287 0.151 0.000 0.932 120 K CB 0.875 33.408 32.500 0.056 0.000 1.032 120 K HN 0.383 nan 8.250 nan 0.000 0.466 121 C N 6.900 126.240 119.300 0.066 0.000 2.520 121 C HA 0.200 4.663 4.460 0.005 0.000 0.369 121 C C 1.441 176.276 174.990 -0.259 0.000 1.244 121 C CA -0.479 58.307 59.018 -0.387 0.000 1.677 121 C CB -1.791 25.542 27.740 -0.679 0.000 2.324 121 C HN 0.925 nan 8.230 nan 0.000 0.557 122 L N 4.155 125.236 121.223 -0.237 0.000 2.162 122 L HA 0.176 4.519 4.340 0.005 0.000 0.205 122 L C 1.222 177.987 176.870 -0.174 0.000 1.086 122 L CA 1.123 55.877 54.840 -0.143 0.000 0.778 122 L CB -0.384 41.630 42.059 -0.075 0.000 0.928 122 L HN 0.606 nan 8.230 nan 0.000 0.446 123 K N -0.371 119.873 120.400 -0.260 0.000 2.527 123 K HA 0.400 4.723 4.320 0.005 0.000 0.260 123 K C -1.198 175.200 176.600 -0.337 0.000 0.937 123 K CA -0.386 55.759 56.287 -0.237 0.000 0.826 123 K CB 2.565 34.966 32.500 -0.165 0.000 1.359 123 K HN -0.276 nan 8.250 nan 0.000 0.434 124 T N 2.501 116.892 114.554 -0.273 0.000 2.772 124 T HA 0.315 4.668 4.350 0.005 0.000 0.288 124 T C -0.554 173.994 174.700 -0.253 0.000 0.994 124 T CA -0.666 61.264 62.100 -0.285 0.000 0.951 124 T CB 0.404 69.136 68.868 -0.227 0.000 0.933 124 T HN 0.128 nan 8.240 nan 0.000 0.447 125 L N 4.661 125.654 121.223 -0.383 0.000 2.282 125 L HA 0.376 4.719 4.340 0.005 0.000 0.287 125 L C 0.494 177.117 176.870 -0.412 0.000 1.075 125 L CA 0.138 54.600 54.840 -0.630 0.000 0.839 125 L CB -0.084 41.178 42.059 -1.327 0.000 1.219 125 L HN 0.415 nan 8.230 nan 0.000 0.434 126 K N 1.779 122.142 120.400 -0.061 0.000 2.182 126 K HA 0.777 5.100 4.320 0.005 0.000 0.262 126 K C 0.633 177.430 176.600 0.328 0.000 0.957 126 K CA -0.126 56.229 56.287 0.113 0.000 0.842 126 K CB 2.068 34.607 32.500 0.065 0.000 1.099 126 K HN 0.663 nan 8.250 nan 0.000 0.438 127 G N 1.278 110.247 108.800 0.281 0.000 3.724 127 G HA2 -0.108 3.855 3.960 0.005 0.000 0.212 127 G HA3 -0.108 3.855 3.960 0.005 0.000 0.212 127 G C -0.265 174.682 174.900 0.078 0.000 0.928 127 G CA -0.496 44.701 45.100 0.162 0.000 0.879 127 G HN 0.540 nan 8.290 nan 0.000 0.424 128 H N 1.651 120.861 119.070 0.234 0.000 2.790 128 H HA 0.380 4.938 4.556 0.005 0.000 0.358 128 H C 1.383 176.762 175.328 0.085 0.000 1.103 128 H CA 1.205 57.343 56.048 0.149 0.000 1.426 128 H CB 1.696 31.569 29.762 0.184 0.000 1.424 128 H HN 0.331 nan 8.280 nan 0.000 0.599 129 S N 1.537 117.352 115.700 0.192 0.000 2.554 129 S HA 0.101 4.574 4.470 0.005 0.000 0.226 129 S C 0.606 175.221 174.600 0.024 0.000 0.980 129 S CA -0.464 57.787 58.200 0.084 0.000 0.939 129 S CB 0.397 63.626 63.200 0.048 0.000 0.832 129 S HN 0.560 nan 8.310 nan 0.000 0.486 130 N N -0.183 118.535 118.700 0.031 0.000 3.243 130 N HA 0.335 5.078 4.740 0.005 0.000 0.280 130 N C -1.757 173.726 175.510 -0.045 0.000 1.545 130 N CA -0.782 52.192 53.050 -0.128 0.000 0.854 130 N CB 0.467 38.859 38.487 -0.158 0.000 1.612 130 N HN 0.028 nan 8.380 nan 0.000 0.577 131 Y N 0.149 120.444 120.300 -0.009 0.000 2.969 131 Y HA 0.004 4.556 4.550 0.004 0.000 0.339 131 Y C 0.671 176.581 175.900 0.018 0.000 1.272 131 Y CA -0.159 57.908 58.100 -0.056 0.000 1.577 131 Y CB -0.345 37.948 38.460 -0.278 0.000 1.234 131 Y HN -0.010 nan 8.280 nan 0.000 0.590 132 V N 5.200 125.209 119.914 0.158 0.000 2.432 132 V HA 0.087 4.210 4.120 0.005 0.000 0.275 132 V C 0.279 176.482 176.094 0.182 0.000 1.043 132 V CA -0.356 61.985 62.300 0.069 0.000 0.925 132 V CB 0.903 32.748 31.823 0.037 0.000 0.985 132 V HN 0.824 nan 8.190 nan 0.000 0.466 133 F N 3.814 123.791 119.950 0.045 0.000 2.680 133 F HA 0.362 4.891 4.527 0.004 0.000 0.290 133 F C 0.766 176.618 175.800 0.086 0.000 1.114 133 F CA -0.320 57.736 58.000 0.094 0.000 1.333 133 F CB 0.720 39.830 39.000 0.185 0.000 1.091 133 F HN 0.628 nan 8.300 nan 0.000 0.606 134 C N -0.018 119.375 119.300 0.154 0.000 3.082 134 C HA 0.765 5.227 4.460 0.005 0.000 0.324 134 C C -0.649 174.431 174.990 0.150 0.000 1.210 134 C CA -1.381 57.718 59.018 0.135 0.000 1.366 134 C CB 0.675 28.527 27.740 0.188 0.000 1.756 134 C HN 0.516 nan 8.230 nan 0.000 0.485 135 C N 1.856 121.258 119.300 0.171 0.000 3.170 135 C HA 0.934 5.397 4.460 0.005 0.000 0.319 135 C C -1.346 173.775 174.990 0.219 0.000 1.260 135 C CA -0.327 58.786 59.018 0.158 0.000 1.374 135 C CB 1.493 29.281 27.740 0.079 0.000 1.739 135 C HN 1.110 nan 8.230 nan 0.000 0.479 136 N N -0.011 118.824 118.700 0.224 0.000 2.446 136 N HA 0.529 5.272 4.740 0.005 0.000 0.272 136 N C -1.713 173.998 175.510 0.336 0.000 1.127 136 N CA -0.311 52.950 53.050 0.352 0.000 0.896 136 N CB 1.636 40.411 38.487 0.480 0.000 1.658 136 N HN 0.737 nan 8.380 nan 0.000 0.483 137 F N 1.439 121.590 119.950 0.334 0.000 2.389 137 F HA 0.224 4.754 4.527 0.005 0.000 0.337 137 F C 1.518 177.407 175.800 0.149 0.000 1.112 137 F CA -0.479 57.660 58.000 0.232 0.000 1.192 137 F CB 0.626 39.723 39.000 0.162 0.000 1.185 137 F HN 0.424 nan 8.300 nan 0.000 0.552 138 N N 2.896 121.524 118.700 -0.121 0.000 2.399 138 N HA 0.123 4.866 4.740 0.005 0.000 0.250 138 N C -2.357 173.068 175.510 -0.142 0.000 1.272 138 N CA -1.780 50.875 53.050 -0.658 0.000 0.928 138 N CB -0.172 37.452 38.487 -1.437 0.000 1.158 138 N HN 0.161 nan 8.380 nan 0.000 0.463 139 P HA -0.130 nan 4.420 nan 0.000 0.216 139 P C 0.969 178.245 177.300 -0.039 0.000 1.150 139 P CA 1.784 64.865 63.100 -0.033 0.000 0.837 139 P CB 0.130 31.807 31.700 -0.038 0.000 0.786 140 Q N -1.041 118.713 119.800 -0.077 0.000 2.226 140 Q HA -0.059 4.284 4.340 0.005 0.000 0.204 140 Q C 1.077 177.067 176.000 -0.017 0.000 0.975 140 Q CA 1.335 57.108 55.803 -0.049 0.000 0.866 140 Q CB -0.753 27.948 28.738 -0.062 0.000 0.915 140 Q HN 0.022 nan 8.270 nan 0.000 0.440 141 S N 0.197 115.903 115.700 0.011 0.000 3.490 141 S HA -0.171 4.302 4.470 0.005 0.000 0.301 141 S C 0.759 175.459 174.600 0.167 0.000 1.233 141 S CA 0.784 59.059 58.200 0.125 0.000 0.914 141 S CB -1.695 61.475 63.200 -0.051 0.000 1.047 141 S HN 0.772 nan 8.310 nan 0.000 0.602 142 N N 0.801 119.552 118.700 0.085 0.000 2.422 142 N HA 0.109 4.852 4.740 0.005 0.000 0.181 142 N C 0.279 175.854 175.510 0.107 0.000 1.080 142 N CA 0.276 53.378 53.050 0.087 0.000 0.893 142 N CB 0.091 38.600 38.487 0.037 0.000 0.973 142 N HN 0.562 nan 8.380 nan 0.000 0.456 143 L N 0.546 121.825 121.223 0.092 0.000 2.354 143 L HA 0.581 4.924 4.340 0.005 0.000 0.264 143 L C -0.685 176.276 176.870 0.151 0.000 1.008 143 L CA -0.970 53.937 54.840 0.113 0.000 0.819 143 L CB 2.415 44.511 42.059 0.061 0.000 1.339 143 L HN -0.153 nan 8.230 nan 0.000 0.420 144 I N 1.462 122.155 120.570 0.204 0.000 2.509 144 I HA 0.456 4.629 4.170 0.005 0.000 0.293 144 I C -0.683 175.692 176.117 0.429 0.000 1.020 144 I CA -0.772 60.634 61.300 0.177 0.000 1.088 144 I CB 2.538 40.462 38.000 -0.127 0.000 1.267 144 I HN 0.187 nan 8.210 nan 0.000 0.430 145 V N 5.483 125.648 119.914 0.418 0.000 2.547 145 V HA 0.753 4.875 4.120 0.005 0.000 0.299 145 V C -0.330 175.911 176.094 0.246 0.000 1.040 145 V CA -0.014 62.432 62.300 0.244 0.000 0.913 145 V CB 1.993 33.736 31.823 -0.133 0.000 0.992 145 V HN 0.874 nan 8.190 nan 0.000 0.449 146 S N 4.174 120.056 115.700 0.303 0.000 2.549 146 S HA 0.905 5.378 4.470 0.005 0.000 0.280 146 S C -0.378 174.366 174.600 0.239 0.000 1.109 146 S CA -0.231 58.163 58.200 0.323 0.000 0.905 146 S CB 1.826 65.363 63.200 0.563 0.000 1.081 146 S HN 1.335 nan 8.310 nan 0.000 0.477 147 G N 0.081 108.966 108.800 0.141 0.000 2.495 147 G HA2 0.658 4.621 3.960 0.005 0.000 0.318 147 G HA3 0.658 4.621 3.960 0.005 0.000 0.318 147 G C -0.942 173.937 174.900 -0.035 0.000 1.257 147 G CA -0.674 44.464 45.100 0.064 0.000 0.962 147 G HN 0.997 nan 8.290 nan 0.000 0.483 148 S N 0.424 116.049 115.700 -0.126 0.000 2.632 148 S HA 0.541 5.014 4.470 0.005 0.000 0.289 148 S C 0.346 174.933 174.600 -0.022 0.000 1.115 148 S CA -0.607 57.508 58.200 -0.142 0.000 0.889 148 S CB 1.059 63.919 63.200 -0.565 0.000 1.116 148 S HN 0.318 nan 8.310 nan 0.000 0.486 149 F N 1.961 121.824 119.950 -0.145 0.000 2.333 149 F HA -0.014 4.516 4.527 0.006 0.000 0.300 149 F C 2.062 177.781 175.800 -0.135 0.000 1.083 149 F CA 1.575 59.474 58.000 -0.168 0.000 1.395 149 F CB -0.279 38.645 39.000 -0.126 0.000 1.056 149 F HN 0.773 nan 8.300 nan 0.000 0.529 150 D N -0.024 120.406 120.400 0.050 0.000 2.392 150 D HA -0.190 4.453 4.640 0.005 0.000 0.228 150 D C 0.517 176.826 176.300 0.015 0.000 1.003 150 D CA 0.849 54.871 54.000 0.037 0.000 0.917 150 D CB -0.795 40.064 40.800 0.097 0.000 0.890 150 D HN 0.534 nan 8.370 nan 0.000 0.532 151 E N -1.606 118.576 120.200 -0.030 0.000 3.801 151 E HA -0.207 4.145 4.350 0.005 0.000 0.319 151 E C -0.327 176.285 176.600 0.019 0.000 0.784 151 E CA 0.875 57.259 56.400 -0.026 0.000 1.183 151 E CB -2.192 27.497 29.700 -0.018 0.000 1.601 151 E HN 0.530 nan 8.360 nan 0.000 0.441 152 S N -0.254 115.472 115.700 0.043 0.000 2.593 152 S HA 0.665 5.138 4.470 0.005 0.000 0.297 152 S C -0.004 174.634 174.600 0.064 0.000 1.112 152 S CA -0.742 57.480 58.200 0.036 0.000 1.043 152 S CB 2.544 65.777 63.200 0.055 0.000 1.054 152 S HN 0.082 nan 8.310 nan 0.000 0.516 153 V N 2.670 122.540 119.914 -0.073 0.000 2.435 153 V HA 0.561 4.684 4.120 0.005 0.000 0.290 153 V C 0.073 176.077 176.094 -0.150 0.000 1.030 153 V CA -0.676 61.566 62.300 -0.097 0.000 0.881 153 V CB 1.364 32.997 31.823 -0.317 0.000 0.983 153 V HN 0.898 nan 8.190 nan 0.000 0.445 154 R N 4.321 124.785 120.500 -0.060 0.000 2.670 154 R HA 0.685 5.028 4.340 0.005 0.000 0.289 154 R C -1.271 174.834 176.300 -0.325 0.000 0.965 154 R CA -0.726 55.170 56.100 -0.340 0.000 0.899 154 R CB 2.431 32.342 30.300 -0.648 0.000 1.173 154 R HN 0.580 nan 8.270 nan 0.000 0.456 155 I N 2.223 122.533 120.570 -0.434 0.000 2.354 155 I HA 0.348 4.521 4.170 0.005 0.000 0.292 155 I C -0.923 175.011 176.117 -0.305 0.000 0.989 155 I CA -0.541 60.644 61.300 -0.193 0.000 1.188 155 I CB 1.054 39.015 38.000 -0.066 0.000 1.342 155 I HN 0.368 nan 8.210 nan 0.000 0.457 156 W N 4.030 125.342 121.300 0.020 0.000 2.666 156 W HA 0.363 5.026 4.660 0.005 0.000 0.334 156 W C -0.283 176.243 176.519 0.011 0.000 1.051 156 W CA -0.636 56.706 57.345 -0.005 0.000 1.224 156 W CB 0.899 30.343 29.460 -0.026 0.000 1.405 156 W HN 0.353 nan 8.180 nan 0.000 0.513 157 D N 1.127 121.666 120.400 0.232 0.000 2.343 157 D HA 0.144 4.787 4.640 0.005 0.000 0.255 157 D C 0.797 177.188 176.300 0.152 0.000 1.187 157 D CA 0.050 54.141 54.000 0.152 0.000 0.875 157 D CB 1.556 42.416 40.800 0.099 0.000 1.136 157 D HN 0.190 nan 8.370 nan 0.000 0.469 158 V N 4.707 124.705 119.914 0.139 0.000 2.343 158 V HA -0.207 3.916 4.120 0.005 0.000 0.247 158 V C 2.263 178.415 176.094 0.096 0.000 1.051 158 V CA 1.529 63.911 62.300 0.136 0.000 1.036 158 V CB -0.394 31.562 31.823 0.220 0.000 0.654 158 V HN 0.642 nan 8.190 nan 0.000 0.451 159 K N 0.127 120.576 120.400 0.082 0.000 2.057 159 K HA -0.130 4.193 4.320 0.005 0.000 0.206 159 K C 2.182 178.807 176.600 0.042 0.000 1.050 159 K CA 1.954 58.275 56.287 0.056 0.000 0.935 159 K CB -0.310 32.219 32.500 0.047 0.000 0.715 159 K HN 0.695 nan 8.250 nan 0.000 0.439 160 T N -3.872 110.712 114.554 0.050 0.000 3.015 160 T HA 0.166 4.519 4.350 0.005 0.000 0.250 160 T C 1.432 176.161 174.700 0.048 0.000 1.057 160 T CA 0.663 62.788 62.100 0.042 0.000 1.066 160 T CB 0.600 69.494 68.868 0.043 0.000 0.959 160 T HN 0.324 nan 8.240 nan 0.000 0.488 161 G N 1.626 110.469 108.800 0.071 0.000 2.184 161 G HA2 -0.315 3.648 3.960 0.005 0.000 0.264 161 G HA3 -0.315 3.648 3.960 0.005 0.000 0.264 161 G C 0.052 175.081 174.900 0.215 0.000 0.975 161 G CA 0.481 45.630 45.100 0.082 0.000 0.642 161 G HN 0.941 nan 8.290 nan 0.000 0.536 162 K N 0.532 121.042 120.400 0.184 0.000 2.326 162 K HA 0.479 4.802 4.320 0.005 0.000 0.275 162 K C 0.644 177.358 176.600 0.189 0.000 1.018 162 K CA -0.190 56.197 56.287 0.167 0.000 0.962 162 K CB 0.572 33.114 32.500 0.070 0.000 0.953 162 K HN 0.432 nan 8.250 nan 0.000 0.475 163 C N 6.817 126.129 119.300 0.019 0.000 2.566 163 C HA 0.259 4.722 4.460 0.005 0.000 0.393 163 C C 1.343 176.163 174.990 -0.284 0.000 1.309 163 C CA -0.575 58.173 59.018 -0.450 0.000 1.801 163 C CB -1.612 25.629 27.740 -0.832 0.000 2.493 163 C HN 1.002 nan 8.230 nan 0.000 0.575 164 L N 3.748 124.812 121.223 -0.266 0.000 2.200 164 L HA 0.232 4.575 4.340 0.005 0.000 0.200 164 L C 1.051 177.807 176.870 -0.189 0.000 1.072 164 L CA 0.999 55.743 54.840 -0.159 0.000 0.787 164 L CB -0.264 41.747 42.059 -0.081 0.000 0.957 164 L HN 0.601 nan 8.230 nan 0.000 0.459 165 K N -0.739 119.504 120.400 -0.262 0.000 2.469 165 K HA 0.419 4.742 4.320 0.005 0.000 0.254 165 K C -1.161 175.234 176.600 -0.341 0.000 0.939 165 K CA -0.427 55.712 56.287 -0.247 0.000 0.812 165 K CB 2.483 34.872 32.500 -0.185 0.000 1.301 165 K HN -0.259 nan 8.250 nan 0.000 0.433 166 T N 2.950 117.331 114.554 -0.288 0.000 2.791 166 T HA 0.392 4.745 4.350 0.005 0.000 0.288 166 T C -0.449 174.097 174.700 -0.257 0.000 0.999 166 T CA -0.678 61.247 62.100 -0.291 0.000 0.952 166 T CB 0.263 68.981 68.868 -0.250 0.000 0.938 166 T HN 0.242 nan 8.240 nan 0.000 0.444 167 L N 5.668 126.696 121.223 -0.325 0.000 2.275 167 L HA 0.395 4.738 4.340 0.005 0.000 0.288 167 L C -1.852 174.826 176.870 -0.320 0.000 1.046 167 L CA -2.348 52.244 54.840 -0.413 0.000 0.805 167 L CB 1.035 42.611 42.059 -0.805 0.000 1.193 167 L HN 0.341 nan 8.230 nan 0.000 0.426 168 P HA 0.095 nan 4.420 nan 0.000 0.237 168 P C 0.439 177.686 177.300 -0.088 0.000 1.788 168 P CA -0.100 62.936 63.100 -0.107 0.000 1.061 168 P CB 0.833 32.504 31.700 -0.049 0.000 1.967 169 A N 1.872 124.588 122.820 -0.173 0.000 1.930 169 A HA -0.018 4.305 4.320 0.005 0.000 0.215 169 A C 0.503 177.897 177.584 -0.316 0.000 1.176 169 A CA 1.278 53.199 52.037 -0.193 0.000 0.632 169 A CB -0.597 18.224 19.000 -0.299 0.000 0.819 169 A HN 0.475 nan 8.150 nan 0.000 0.445 170 H N -3.085 116.021 119.070 0.060 0.000 2.966 170 H HA 0.422 4.981 4.556 0.005 0.000 0.330 170 H C 0.054 175.375 175.328 -0.010 0.000 1.292 170 H CA -0.058 56.007 56.048 0.028 0.000 1.127 170 H CB 1.489 31.247 29.762 -0.008 0.000 1.863 170 H HN 0.107 nan 8.280 nan 0.000 0.543 171 S N -0.133 115.647 115.700 0.132 0.000 2.651 171 S HA 0.344 4.817 4.470 0.005 0.000 0.246 171 S C -0.300 174.307 174.600 0.010 0.000 1.039 171 S CA -0.352 57.876 58.200 0.047 0.000 1.013 171 S CB 0.123 63.342 63.200 0.033 0.000 0.861 171 S HN 0.494 nan 8.310 nan 0.000 0.485 172 D N 0.655 121.046 120.400 -0.016 0.000 2.692 172 D HA 0.374 5.017 4.640 0.005 0.000 0.290 172 D C -3.281 172.865 176.300 -0.256 0.000 1.281 172 D CA -1.517 52.423 54.000 -0.101 0.000 0.804 172 D CB 1.516 42.288 40.800 -0.048 0.000 1.331 172 D HN -0.135 nan 8.370 nan 0.000 0.432 173 P HA 0.003 nan 4.420 nan 0.000 0.261 173 P C -0.308 176.501 177.300 -0.817 0.000 1.173 173 P CA 0.045 62.572 63.100 -0.955 0.000 0.760 173 P CB 0.437 30.956 31.700 -1.969 0.000 0.783 174 V N 3.665 123.250 119.914 -0.549 0.000 2.455 174 V HA 0.031 4.154 4.120 0.005 0.000 0.273 174 V C 1.538 177.430 176.094 -0.336 0.000 1.045 174 V CA 0.657 62.741 62.300 -0.359 0.000 0.976 174 V CB 0.573 32.334 31.823 -0.103 0.000 0.993 174 V HN 0.676 nan 8.190 nan 0.000 0.475 175 S N 3.416 118.939 115.700 -0.294 0.000 2.439 175 S HA 0.455 4.928 4.470 0.005 0.000 0.224 175 S C 0.670 175.376 174.600 0.177 0.000 1.029 175 S CA 0.392 58.558 58.200 -0.056 0.000 0.946 175 S CB 0.339 63.510 63.200 -0.048 0.000 0.797 175 S HN 1.161 nan 8.310 nan 0.000 0.504 176 A N 0.727 123.563 122.820 0.026 0.000 2.594 176 A HA 0.718 5.041 4.320 0.005 0.000 0.295 176 A C -1.048 176.535 177.584 -0.001 0.000 1.071 176 A CA -0.460 51.577 52.037 -0.000 0.000 0.685 176 A CB 1.600 20.466 19.000 -0.223 0.000 1.285 176 A HN 1.123 nan 8.150 nan 0.000 0.405 177 V N -0.640 119.307 119.914 0.054 0.000 2.932 177 V HA 0.922 5.044 4.120 0.005 0.000 0.307 177 V C -1.059 175.142 176.094 0.178 0.000 1.147 177 V CA -0.531 61.810 62.300 0.069 0.000 0.951 177 V CB 1.472 33.324 31.823 0.047 0.000 1.031 177 V HN 1.610 nan 8.190 nan 0.000 0.426 178 H N 2.829 121.911 119.070 0.020 0.000 3.086 178 H HA 0.694 5.253 4.556 0.005 0.000 0.353 178 H C -1.977 173.477 175.328 0.210 0.000 1.134 178 H CA -0.796 55.353 56.048 0.169 0.000 1.248 178 H CB 1.692 31.579 29.762 0.208 0.000 1.878 178 H HN 0.692 nan 8.280 nan 0.000 0.527 179 F N 3.298 123.186 119.950 -0.103 0.000 2.375 179 F HA 0.209 4.738 4.527 0.005 0.000 0.333 179 F C 1.239 176.797 175.800 -0.402 0.000 1.104 179 F CA -0.294 57.632 58.000 -0.123 0.000 1.149 179 F CB 0.666 39.623 39.000 -0.072 0.000 1.190 179 F HN 0.673 nan 8.300 nan 0.000 0.533 180 N N 2.374 120.850 118.700 -0.372 0.000 2.322 180 N HA 0.048 4.791 4.740 0.005 0.000 0.270 180 N C 0.968 176.313 175.510 -0.275 0.000 1.286 180 N CA -0.409 52.195 53.050 -0.742 0.000 0.948 180 N CB 0.122 37.802 38.487 -1.345 0.000 1.164 180 N HN 0.697 nan 8.380 nan 0.000 0.551 181 R N -1.538 118.830 120.500 -0.220 0.000 2.159 181 R HA -0.146 4.197 4.340 0.005 0.000 0.237 181 R C 0.014 176.269 176.300 -0.075 0.000 1.131 181 R CA 1.951 57.996 56.100 -0.092 0.000 0.982 181 R CB -0.619 29.638 30.300 -0.071 0.000 0.868 181 R HN 0.725 nan 8.270 nan 0.000 0.453 182 D N -1.430 118.912 120.400 -0.096 0.000 2.433 182 D HA 0.129 4.772 4.640 0.005 0.000 0.211 182 D C 1.045 177.304 176.300 -0.068 0.000 1.114 182 D CA 0.277 54.237 54.000 -0.068 0.000 0.837 182 D CB 0.527 41.294 40.800 -0.054 0.000 0.984 182 D HN 0.361 nan 8.370 nan 0.000 0.505 183 G N 0.795 109.555 108.800 -0.067 0.000 2.162 183 G HA2 -0.368 3.595 3.960 0.005 0.000 0.260 183 G HA3 -0.368 3.595 3.960 0.005 0.000 0.260 183 G C 1.127 176.080 174.900 0.088 0.000 0.976 183 G CA 0.896 45.975 45.100 -0.035 0.000 0.655 183 G HN 0.698 nan 8.290 nan 0.000 0.533 184 S N -1.006 114.718 115.700 0.040 0.000 2.527 184 S HA 0.551 5.024 4.470 0.005 0.000 0.222 184 S C 0.851 175.514 174.600 0.105 0.000 0.985 184 S CA 0.648 58.886 58.200 0.064 0.000 0.921 184 S CB 0.289 63.502 63.200 0.022 0.000 0.772 184 S HN 0.649 nan 8.310 nan 0.000 0.529 185 L N 0.534 121.814 121.223 0.094 0.000 2.393 185 L HA 0.663 5.006 4.340 0.005 0.000 0.260 185 L C -1.067 175.907 176.870 0.173 0.000 1.002 185 L CA -1.013 53.895 54.840 0.113 0.000 0.818 185 L CB 2.139 44.210 42.059 0.020 0.000 1.369 185 L HN 0.092 nan 8.230 nan 0.000 0.412 186 I N 1.517 122.227 120.570 0.235 0.000 2.545 186 I HA 0.477 4.650 4.170 0.005 0.000 0.292 186 I C -0.802 175.522 176.117 0.345 0.000 1.040 186 I CA -0.835 60.567 61.300 0.171 0.000 1.068 186 I CB 2.611 40.555 38.000 -0.093 0.000 1.251 186 I HN 0.193 nan 8.210 nan 0.000 0.424 187 V N 5.645 125.694 119.914 0.225 0.000 2.513 187 V HA 0.751 4.874 4.120 0.005 0.000 0.299 187 V C -0.245 175.883 176.094 0.056 0.000 1.035 187 V CA -0.003 62.262 62.300 -0.058 0.000 0.889 187 V CB 2.016 33.452 31.823 -0.646 0.000 0.988 187 V HN 0.885 nan 8.190 nan 0.000 0.440 188 S N 4.262 120.059 115.700 0.161 0.000 2.599 188 S HA 0.898 5.371 4.470 0.005 0.000 0.287 188 S C -0.586 174.084 174.600 0.117 0.000 1.105 188 S CA -0.257 58.060 58.200 0.196 0.000 0.899 188 S CB 1.972 65.422 63.200 0.416 0.000 1.100 188 S HN 1.406 nan 8.310 nan 0.000 0.482 189 S N 0.294 115.963 115.700 -0.053 0.000 2.599 189 S HA 0.884 5.357 4.470 0.005 0.000 0.287 189 S C -0.631 173.703 174.600 -0.444 0.000 1.105 189 S CA -0.675 57.398 58.200 -0.211 0.000 0.899 189 S CB 1.535 64.638 63.200 -0.163 0.000 1.100 189 S HN 1.343 nan 8.310 nan 0.000 0.482 190 S N -0.179 115.224 115.700 -0.494 0.000 2.579 190 S HA 0.511 4.984 4.470 0.005 0.000 0.272 190 S C -0.398 174.123 174.600 -0.131 0.000 1.141 190 S CA -0.591 57.313 58.200 -0.492 0.000 0.843 190 S CB 0.584 63.246 63.200 -0.898 0.000 1.122 190 S HN 0.632 nan 8.310 nan 0.000 0.468 191 Y N 1.964 122.075 120.300 -0.316 0.000 2.465 191 Y HA -0.073 4.479 4.550 0.004 0.000 0.289 191 Y C 2.056 177.851 175.900 -0.175 0.000 1.150 191 Y CA 1.690 59.647 58.100 -0.239 0.000 1.293 191 Y CB -0.756 37.532 38.460 -0.287 0.000 0.977 191 Y HN 0.820 nan 8.280 nan 0.000 0.556 192 D N -1.668 118.723 120.400 -0.016 0.000 2.371 192 D HA 0.039 4.682 4.640 0.005 0.000 0.221 192 D C 1.890 178.178 176.300 -0.019 0.000 0.986 192 D CA 0.983 54.977 54.000 -0.010 0.000 0.899 192 D CB -0.428 40.389 40.800 0.027 0.000 0.902 192 D HN 0.297 nan 8.370 nan 0.000 0.530 193 G N -0.445 108.330 108.800 -0.041 0.000 2.157 193 G HA2 -0.216 3.747 3.960 0.005 0.000 0.239 193 G HA3 -0.216 3.747 3.960 0.005 0.000 0.239 193 G C -0.062 174.804 174.900 -0.055 0.000 0.982 193 G CA 0.254 45.327 45.100 -0.045 0.000 0.650 193 G HN 0.408 nan 8.290 nan 0.000 0.527 194 L N -0.211 120.986 121.223 -0.043 0.000 2.330 194 L HA 0.703 5.046 4.340 0.005 0.000 0.271 194 L C 0.312 177.162 176.870 -0.032 0.000 1.013 194 L CA -1.208 53.617 54.840 -0.026 0.000 0.816 194 L CB 2.072 44.179 42.059 0.080 0.000 1.287 194 L HN 0.146 nan 8.230 nan 0.000 0.435 195 C N 1.584 120.826 119.300 -0.097 0.000 2.351 195 C HA 0.619 5.082 4.460 0.005 0.000 0.326 195 C C 0.168 175.088 174.990 -0.116 0.000 1.272 195 C CA -0.650 58.308 59.018 -0.100 0.000 1.650 195 C CB 1.176 28.775 27.740 -0.236 0.000 2.257 195 C HN 0.749 nan 8.230 nan 0.000 0.505 196 R N 2.099 122.554 120.500 -0.074 0.000 2.686 196 R HA 0.739 5.082 4.340 0.005 0.000 0.286 196 R C -1.538 174.475 176.300 -0.479 0.000 0.969 196 R CA -0.652 55.230 56.100 -0.363 0.000 0.898 196 R CB 1.820 31.806 30.300 -0.524 0.000 1.183 196 R HN 0.517 nan 8.270 nan 0.000 0.456 197 I N 1.507 121.693 120.570 -0.640 0.000 2.441 197 I HA 0.392 4.565 4.170 0.005 0.000 0.295 197 I C -1.050 174.740 176.117 -0.544 0.000 0.994 197 I CA -0.257 60.784 61.300 -0.430 0.000 1.144 197 I CB 1.190 39.007 38.000 -0.305 0.000 1.314 197 I HN 0.415 nan 8.210 nan 0.000 0.445 198 W N 3.480 124.768 121.300 -0.020 0.000 2.819 198 W HA 0.419 5.082 4.660 0.005 0.000 0.337 198 W C -0.515 176.013 176.519 0.016 0.000 1.077 198 W CA -0.726 56.607 57.345 -0.019 0.000 1.226 198 W CB 1.047 30.477 29.460 -0.051 0.000 1.419 198 W HN 0.355 nan 8.180 nan 0.000 0.502 199 D N 0.944 121.488 120.400 0.240 0.000 2.343 199 D HA 0.139 4.782 4.640 0.005 0.000 0.255 199 D C 1.090 177.497 176.300 0.177 0.000 1.187 199 D CA 0.573 54.674 54.000 0.169 0.000 0.875 199 D CB 1.344 42.215 40.800 0.119 0.000 1.136 199 D HN 0.327 nan 8.370 nan 0.000 0.469 200 T N 2.908 117.565 114.554 0.173 0.000 2.708 200 T HA -0.154 4.199 4.350 0.005 0.000 0.266 200 T C 1.861 176.637 174.700 0.127 0.000 1.037 200 T CA 1.411 63.625 62.100 0.189 0.000 1.146 200 T CB -0.255 68.790 68.868 0.295 0.000 0.865 200 T HN 0.577 nan 8.240 nan 0.000 0.435 201 A N 1.630 124.510 122.820 0.100 0.000 1.902 201 A HA -0.097 4.226 4.320 0.005 0.000 0.217 201 A C 2.534 180.149 177.584 0.050 0.000 1.181 201 A CA 2.225 54.301 52.037 0.065 0.000 0.623 201 A CB -0.640 18.391 19.000 0.052 0.000 0.818 201 A HN 0.606 nan 8.150 nan 0.000 0.443 202 S N -2.974 112.762 115.700 0.060 0.000 2.492 202 S HA 0.395 4.867 4.470 0.005 0.000 0.218 202 S C 1.535 176.166 174.600 0.051 0.000 1.016 202 S CA 1.179 59.409 58.200 0.049 0.000 0.916 202 S CB -0.007 63.224 63.200 0.053 0.000 0.791 202 S HN 1.943 nan 8.310 nan 0.000 0.513 203 G N 1.033 109.879 108.800 0.077 0.000 2.162 203 G HA2 -0.218 3.745 3.960 0.005 0.000 0.260 203 G HA3 -0.218 3.745 3.960 0.005 0.000 0.260 203 G C -0.126 174.899 174.900 0.209 0.000 0.976 203 G CA 0.203 45.346 45.100 0.072 0.000 0.655 203 G HN 0.539 nan 8.290 nan 0.000 0.533 204 Q N -0.287 119.637 119.800 0.207 0.000 2.293 204 Q HA 0.416 4.759 4.340 0.005 0.000 0.251 204 Q C 0.683 176.834 176.000 0.251 0.000 0.930 204 Q CA -0.529 55.402 55.803 0.214 0.000 0.893 204 Q CB 1.379 30.176 28.738 0.100 0.000 1.215 204 Q HN 0.425 nan 8.270 nan 0.000 0.425 205 C N 4.341 123.703 119.300 0.103 0.000 2.566 205 C HA 0.211 4.673 4.460 0.005 0.000 0.393 205 C C 1.674 176.511 174.990 -0.254 0.000 1.309 205 C CA -0.261 58.513 59.018 -0.407 0.000 1.801 205 C CB -1.236 26.087 27.740 -0.695 0.000 2.493 205 C HN 0.850 nan 8.230 nan 0.000 0.575 206 L N 3.253 124.318 121.223 -0.264 0.000 2.408 206 L HA 0.269 4.612 4.340 0.005 0.000 0.215 206 L C 0.586 177.376 176.870 -0.134 0.000 1.081 206 L CA 0.630 55.395 54.840 -0.125 0.000 0.840 206 L CB -0.298 41.740 42.059 -0.034 0.000 1.002 206 L HN 0.557 nan 8.230 nan 0.000 0.468 207 K N -0.519 119.737 120.400 -0.240 0.000 2.572 207 K HA 0.362 4.685 4.320 0.005 0.000 0.263 207 K C -1.357 175.070 176.600 -0.289 0.000 0.932 207 K CA -0.201 55.976 56.287 -0.183 0.000 0.838 207 K CB 1.908 34.382 32.500 -0.043 0.000 1.366 207 K HN -0.281 nan 8.250 nan 0.000 0.425 208 T N 3.908 118.328 114.554 -0.223 0.000 2.809 208 T HA 0.491 4.844 4.350 0.005 0.000 0.284 208 T C -0.629 173.955 174.700 -0.194 0.000 0.992 208 T CA -0.681 61.284 62.100 -0.225 0.000 0.957 208 T CB 0.423 69.174 68.868 -0.193 0.000 0.942 208 T HN 0.325 nan 8.240 nan 0.000 0.439 209 L N 4.173 125.249 121.223 -0.245 0.000 2.289 209 L HA 0.557 4.900 4.340 0.005 0.000 0.285 209 L C -0.335 176.342 176.870 -0.322 0.000 1.049 209 L CA -0.985 53.645 54.840 -0.349 0.000 0.804 209 L CB 0.927 42.643 42.059 -0.571 0.000 1.195 209 L HN 0.425 nan 8.230 nan 0.000 0.428 210 I N 2.355 122.750 120.570 -0.291 0.000 2.382 210 I HA 0.250 4.422 4.170 0.005 0.000 0.286 210 I C -0.276 175.752 176.117 -0.147 0.000 1.002 210 I CA -0.413 60.782 61.300 -0.174 0.000 1.135 210 I CB 1.615 39.561 38.000 -0.090 0.000 1.288 210 I HN 0.491 nan 8.210 nan 0.000 0.448 211 D N 5.472 125.818 120.400 -0.090 0.000 2.302 211 D HA 0.054 4.697 4.640 0.005 0.000 0.248 211 D C -0.099 176.241 176.300 0.066 0.000 1.094 211 D CA -0.096 53.942 54.000 0.064 0.000 0.897 211 D CB 1.230 42.078 40.800 0.079 0.000 1.200 211 D HN 0.464 nan 8.370 nan 0.000 0.429 212 D N 2.355 122.821 120.400 0.109 0.000 2.356 212 D HA 0.123 4.766 4.640 0.005 0.000 0.272 212 D C -0.064 176.258 176.300 0.036 0.000 1.337 212 D CA -0.154 53.884 54.000 0.063 0.000 0.970 212 D CB -0.162 40.676 40.800 0.063 0.000 1.092 212 D HN 0.494 nan 8.370 nan 0.000 0.516 213 D N 2.379 122.789 120.400 0.018 0.000 10.695 213 D HA -0.209 4.434 4.640 0.005 0.000 0.330 213 D C -1.407 174.895 176.300 0.003 0.000 3.085 213 D CA 0.004 54.007 54.000 0.005 0.000 2.708 213 D CB -0.528 40.272 40.800 0.001 0.000 1.181 213 D HN 0.551 nan 8.370 nan 0.000 0.923 214 N N 3.085 121.779 118.700 -0.011 0.000 2.699 214 N HA 0.445 5.188 4.740 0.005 0.000 0.232 214 N C -2.572 172.920 175.510 -0.030 0.000 1.027 214 N CA -1.486 51.552 53.050 -0.019 0.000 0.920 214 N CB 1.003 39.473 38.487 -0.028 0.000 1.148 214 N HN 0.321 nan 8.380 nan 0.000 0.509 215 P HA 0.307 nan 4.420 nan 0.000 0.272 215 P C -2.702 174.563 177.300 -0.059 0.000 1.230 215 P CA -1.146 61.926 63.100 -0.047 0.000 0.788 215 P CB -0.186 31.495 31.700 -0.033 0.000 0.949 216 P HA -0.007 nan 4.420 nan 0.000 0.265 216 P C -0.471 176.805 177.300 -0.040 0.000 1.193 216 P CA 0.329 63.364 63.100 -0.109 0.000 0.765 216 P CB 0.136 31.652 31.700 -0.307 0.000 0.823 217 V N 3.263 123.175 119.914 -0.003 0.000 2.368 217 V HA 0.073 4.196 4.120 0.005 0.000 0.266 217 V C 1.396 177.535 176.094 0.076 0.000 1.045 217 V CA 0.398 62.707 62.300 0.016 0.000 0.899 217 V CB 0.503 32.302 31.823 -0.040 0.000 1.006 217 V HN 0.663 nan 8.190 nan 0.000 0.470 218 S N 3.775 119.549 115.700 0.124 0.000 2.503 218 S HA 0.269 4.742 4.470 0.005 0.000 0.217 218 S C -0.059 174.689 174.600 0.246 0.000 0.999 218 S CA 0.027 58.352 58.200 0.208 0.000 0.914 218 S CB 0.120 63.434 63.200 0.190 0.000 0.782 218 S HN 0.595 nan 8.310 nan 0.000 0.520 219 F N -0.106 119.856 119.950 0.020 0.000 2.665 219 F HA 0.673 5.202 4.527 0.005 0.000 0.308 219 F C -1.749 174.057 175.800 0.011 0.000 1.112 219 F CA -0.942 57.048 58.000 -0.016 0.000 0.972 219 F CB 1.821 40.791 39.000 -0.051 0.000 1.295 219 F HN -0.086 nan 8.300 nan 0.000 0.440 220 V N 5.447 124.650 119.914 -1.185 0.000 2.969 220 V HA 0.721 4.844 4.120 0.005 0.000 0.304 220 V C -1.899 173.628 176.094 -0.946 0.000 1.192 220 V CA -0.460 61.379 62.300 -0.767 0.000 0.962 220 V CB 2.323 33.934 31.823 -0.354 0.000 1.045 220 V HN 0.992 nan 8.190 nan 0.000 0.428 221 K N 3.948 124.115 120.400 -0.389 0.000 2.555 221 K HA 0.573 4.895 4.320 0.005 0.000 0.279 221 K C -1.659 175.057 176.600 0.193 0.000 0.986 221 K CA -0.782 55.440 56.287 -0.109 0.000 0.880 221 K CB 1.724 34.123 32.500 -0.168 0.000 1.474 221 K HN 0.338 nan 8.250 nan 0.000 0.433 222 F N 1.857 122.097 119.950 0.483 0.000 2.450 222 F HA 0.145 4.675 4.527 0.005 0.000 0.339 222 F C 1.145 177.071 175.800 0.211 0.000 1.146 222 F CA 0.334 58.540 58.000 0.343 0.000 1.267 222 F CB 1.221 40.383 39.000 0.270 0.000 1.178 222 F HN 0.653 nan 8.300 nan 0.000 0.585 223 S N 2.295 118.127 115.700 0.221 0.000 2.593 223 S HA 0.177 4.650 4.470 0.005 0.000 0.269 223 S C -1.933 172.531 174.600 -0.226 0.000 1.334 223 S CA -1.043 56.855 58.200 -0.504 0.000 1.015 223 S CB 0.861 63.937 63.200 -0.207 0.000 0.912 223 S HN 0.386 nan 8.310 nan 0.000 0.541 224 P HA -0.167 nan 4.420 nan 0.000 0.216 224 P C 1.081 178.342 177.300 -0.064 0.000 1.150 224 P CA 1.499 64.539 63.100 -0.100 0.000 0.843 224 P CB -0.227 31.424 31.700 -0.083 0.000 0.787 225 N N -1.285 117.358 118.700 -0.096 0.000 2.461 225 N HA 0.022 4.765 4.740 0.005 0.000 0.188 225 N C 1.318 176.771 175.510 -0.095 0.000 1.134 225 N CA 1.068 54.062 53.050 -0.093 0.000 0.878 225 N CB -1.117 37.301 38.487 -0.115 0.000 0.972 225 N HN 0.212 nan 8.380 nan 0.000 0.456 226 G N 0.350 109.126 108.800 -0.039 0.000 2.184 226 G HA2 -0.384 3.578 3.960 0.005 0.000 0.264 226 G HA3 -0.384 3.578 3.960 0.005 0.000 0.264 226 G C 0.971 175.991 174.900 0.199 0.000 0.975 226 G CA 0.738 45.857 45.100 0.032 0.000 0.642 226 G HN 0.516 nan 8.290 nan 0.000 0.536 227 K N -1.123 119.235 120.400 -0.070 0.000 2.262 227 K HA 0.248 4.571 4.320 0.005 0.000 0.200 227 K C 0.396 176.962 176.600 -0.056 0.000 1.049 227 K CA 0.718 56.856 56.287 -0.248 0.000 0.979 227 K CB 0.199 32.279 32.500 -0.699 0.000 0.773 227 K HN 0.477 nan 8.250 nan 0.000 0.474 228 Y N -0.350 120.185 120.300 0.392 0.000 2.587 228 Y HA 0.479 5.032 4.550 0.005 0.000 0.337 228 Y C -0.417 175.778 175.900 0.491 0.000 1.065 228 Y CA -1.935 56.420 58.100 0.424 0.000 1.126 228 Y CB 0.889 39.547 38.460 0.330 0.000 1.279 228 Y HN -0.246 nan 8.280 nan 0.000 0.489 229 I N 1.873 122.820 120.570 0.627 0.000 2.466 229 I HA 0.350 4.523 4.170 0.005 0.000 0.289 229 I C -1.480 174.911 176.117 0.458 0.000 1.026 229 I CA -0.630 60.895 61.300 0.374 0.000 1.078 229 I CB 1.578 39.645 38.000 0.111 0.000 1.249 229 I HN 0.476 nan 8.210 nan 0.000 0.429 230 L N 7.966 129.455 121.223 0.443 0.000 2.257 230 L HA 0.827 5.170 4.340 0.005 0.000 0.290 230 L C -0.399 176.615 176.870 0.240 0.000 1.044 230 L CA 0.049 55.094 54.840 0.341 0.000 0.810 230 L CB 0.735 42.917 42.059 0.204 0.000 1.193 230 L HN 0.662 nan 8.230 nan 0.000 0.425 231 A N 4.714 127.694 122.820 0.266 0.000 2.343 231 A HA 0.898 5.221 4.320 0.005 0.000 0.316 231 A C -0.619 177.096 177.584 0.218 0.000 1.104 231 A CA -0.219 51.938 52.037 0.200 0.000 0.768 231 A CB 1.206 20.321 19.000 0.192 0.000 1.213 231 A HN 0.954 nan 8.150 nan 0.000 0.456 232 A N 2.134 125.085 122.820 0.218 0.000 2.292 232 A HA 0.779 5.102 4.320 0.005 0.000 0.319 232 A C 0.349 178.020 177.584 0.145 0.000 1.206 232 A CA 0.044 52.203 52.037 0.204 0.000 0.835 232 A CB 0.305 19.461 19.000 0.259 0.000 1.164 232 A HN 1.451 nan 8.150 nan 0.000 0.505 233 T N 0.054 114.676 114.554 0.113 0.000 2.885 233 T HA 0.548 4.901 4.350 0.005 0.000 0.285 233 T C 0.103 174.819 174.700 0.026 0.000 1.019 233 T CA -0.673 61.464 62.100 0.061 0.000 1.010 233 T CB 0.987 69.887 68.868 0.053 0.000 1.022 233 T HN 0.376 nan 8.240 nan 0.000 0.466 234 L N 2.367 123.580 121.223 -0.017 0.000 2.930 234 L HA 0.208 4.550 4.340 0.005 0.000 0.250 234 L C 0.340 177.171 176.870 -0.064 0.000 1.320 234 L CA -0.021 54.788 54.840 -0.051 0.000 1.163 234 L CB -0.826 41.167 42.059 -0.110 0.000 1.542 234 L HN 0.781 nan 8.230 nan 0.000 0.428 235 D N -1.944 118.426 120.400 -0.050 0.000 2.740 235 D HA 0.008 4.651 4.640 0.005 0.000 0.301 235 D C 0.094 176.345 176.300 -0.083 0.000 1.408 235 D CA -0.608 53.357 54.000 -0.059 0.000 0.808 235 D CB -0.199 40.578 40.800 -0.039 0.000 1.128 235 D HN 0.092 nan 8.370 nan 0.000 0.465 236 N N 0.008 118.629 118.700 -0.132 0.000 2.735 236 N HA -0.137 4.606 4.740 0.005 0.000 0.248 236 N C -0.893 174.486 175.510 -0.218 0.000 1.083 236 N CA 1.148 54.023 53.050 -0.292 0.000 0.703 236 N CB -1.840 36.482 38.487 -0.275 0.000 1.005 236 N HN 0.375 nan 8.380 nan 0.000 0.550 237 T N 0.739 115.270 114.554 -0.039 0.000 2.921 237 T HA 0.606 4.959 4.350 0.005 0.000 0.297 237 T C 0.255 175.020 174.700 0.108 0.000 1.013 237 T CA -0.566 61.563 62.100 0.048 0.000 0.990 237 T CB 2.291 71.161 68.868 0.005 0.000 1.023 237 T HN 0.077 nan 8.240 nan 0.000 0.447 238 L N 2.973 124.240 121.223 0.073 0.000 2.325 238 L HA 0.633 4.976 4.340 0.005 0.000 0.278 238 L C -0.023 176.859 176.870 0.021 0.000 1.023 238 L CA -0.799 54.067 54.840 0.043 0.000 0.811 238 L CB 1.515 43.511 42.059 -0.106 0.000 1.249 238 L HN 0.395 nan 8.230 nan 0.000 0.431 239 K N 3.209 123.660 120.400 0.084 0.000 2.427 239 K HA 0.510 4.832 4.320 0.005 0.000 0.252 239 K C -1.509 175.123 176.600 0.054 0.000 0.931 239 K CA -0.910 55.344 56.287 -0.054 0.000 0.793 239 K CB 2.944 35.393 32.500 -0.085 0.000 1.211 239 K HN 0.228 nan 8.250 nan 0.000 0.426 240 L N 3.120 124.293 121.223 -0.083 0.000 2.265 240 L HA 0.427 4.770 4.340 0.005 0.000 0.289 240 L C -1.685 175.135 176.870 -0.084 0.000 1.033 240 L CA -0.068 54.814 54.840 0.070 0.000 0.814 240 L CB 0.274 42.403 42.059 0.117 0.000 1.203 240 L HN 0.510 nan 8.230 nan 0.000 0.423 241 W N 3.693 125.076 121.300 0.139 0.000 2.529 241 W HA 0.318 4.980 4.660 0.005 0.000 0.321 241 W C -0.121 176.538 176.519 0.234 0.000 1.047 241 W CA -0.546 56.879 57.345 0.133 0.000 1.216 241 W CB 1.232 30.772 29.460 0.134 0.000 1.357 241 W HN 0.426 nan 8.180 nan 0.000 0.489 242 D N 2.933 123.566 120.400 0.388 0.000 2.374 242 D HA -0.041 4.602 4.640 0.005 0.000 0.240 242 D C 0.764 177.225 176.300 0.269 0.000 1.229 242 D CA -0.162 54.035 54.000 0.329 0.000 0.895 242 D CB 0.353 41.277 40.800 0.206 0.000 1.046 242 D HN 0.455 nan 8.370 nan 0.000 0.498 243 Y N 1.944 122.411 120.300 0.279 0.000 2.373 243 Y HA -0.085 4.468 4.550 0.005 0.000 0.293 243 Y C 2.061 178.019 175.900 0.098 0.000 1.129 243 Y CA 0.976 59.168 58.100 0.153 0.000 1.226 243 Y CB -0.715 37.794 38.460 0.082 0.000 1.000 243 Y HN 0.286 nan 8.280 nan 0.000 0.549 244 S N -0.080 115.448 115.700 -0.286 0.000 2.436 244 S HA -0.004 4.469 4.470 0.005 0.000 0.228 244 S C 1.534 176.120 174.600 -0.025 0.000 1.014 244 S CA 0.584 58.708 58.200 -0.125 0.000 0.950 244 S CB -0.246 62.810 63.200 -0.240 0.000 0.784 244 S HN 0.544 nan 8.310 nan 0.000 0.504 245 K N 0.522 120.921 120.400 -0.002 0.000 2.361 245 K HA 0.305 4.628 4.320 0.005 0.000 0.194 245 K C 0.982 177.637 176.600 0.091 0.000 1.032 245 K CA 0.350 56.661 56.287 0.041 0.000 1.048 245 K CB 0.120 32.645 32.500 0.041 0.000 0.842 245 K HN 0.478 nan 8.250 nan 0.000 0.526 246 G N 2.911 111.797 108.800 0.142 0.000 2.273 246 G HA2 -0.312 3.650 3.960 0.005 0.000 0.280 246 G HA3 -0.312 3.650 3.960 0.005 0.000 0.280 246 G C -0.302 174.810 174.900 0.355 0.000 1.047 246 G CA 0.477 45.702 45.100 0.208 0.000 0.869 246 G HN 0.257 nan 8.290 nan 0.000 0.502 247 K N -0.331 120.278 120.400 0.350 0.000 2.323 247 K HA 0.516 4.839 4.320 0.005 0.000 0.259 247 K C 0.114 176.731 176.600 0.028 0.000 0.947 247 K CA -0.810 55.593 56.287 0.193 0.000 0.819 247 K CB 1.284 33.828 32.500 0.074 0.000 1.109 247 K HN 0.262 nan 8.250 nan 0.000 0.429 248 C N 6.625 125.665 119.300 -0.432 0.000 2.464 248 C HA 0.287 4.750 4.460 0.005 0.000 0.370 248 C C 1.472 176.173 174.990 -0.481 0.000 1.267 248 C CA -0.540 57.922 59.018 -0.928 0.000 1.781 248 C CB -1.360 25.564 27.740 -1.360 0.000 2.431 248 C HN 1.004 nan 8.230 nan 0.000 0.556 249 L N 4.309 125.292 121.223 -0.400 0.000 2.168 249 L HA 0.239 4.581 4.340 0.005 0.000 0.203 249 L C 1.031 177.713 176.870 -0.314 0.000 1.078 249 L CA 1.007 55.672 54.840 -0.291 0.000 0.780 249 L CB -0.329 41.561 42.059 -0.283 0.000 0.939 249 L HN 0.572 nan 8.230 nan 0.000 0.451 250 K N 0.057 120.220 120.400 -0.396 0.000 2.477 250 K HA 0.503 4.826 4.320 0.005 0.000 0.255 250 K C -0.713 175.473 176.600 -0.690 0.000 0.952 250 K CA -0.348 55.628 56.287 -0.518 0.000 0.826 250 K CB 2.304 34.486 32.500 -0.530 0.000 1.331 250 K HN -0.068 nan 8.250 nan 0.000 0.437 251 T N -1.448 112.631 114.554 -0.790 0.000 2.893 251 T HA 0.702 5.055 4.350 0.005 0.000 0.291 251 T C -1.179 172.943 174.700 -0.962 0.000 1.028 251 T CA -0.647 61.021 62.100 -0.720 0.000 0.995 251 T CB 0.661 69.298 68.868 -0.385 0.000 1.051 251 T HN 0.375 nan 8.240 nan 0.000 0.470 252 Y N 1.473 121.534 120.300 -0.398 0.000 2.326 252 Y HA 0.621 5.174 4.550 0.005 0.000 0.329 252 Y C 0.865 176.498 175.900 -0.445 0.000 0.973 252 Y CA -0.760 56.909 58.100 -0.718 0.000 1.162 252 Y CB 2.137 39.713 38.460 -1.473 0.000 1.147 252 Y HN 1.095 nan 8.280 nan 0.000 0.456 253 T N -1.824 112.761 114.554 0.051 0.000 2.831 253 T HA 0.769 5.122 4.350 0.005 0.000 0.287 253 T C 0.698 175.705 174.700 0.511 0.000 1.070 253 T CA -0.432 61.825 62.100 0.262 0.000 1.010 253 T CB 1.727 70.654 68.868 0.098 0.000 1.264 253 T HN 1.107 nan 8.240 nan 0.000 0.532 254 G N 0.423 109.406 108.800 0.306 0.000 2.238 254 G HA2 -0.128 3.835 3.960 0.005 0.000 0.217 254 G HA3 -0.128 3.835 3.960 0.005 0.000 0.217 254 G C 0.197 175.136 174.900 0.065 0.000 0.996 254 G CA 0.246 45.496 45.100 0.251 0.000 0.632 254 G HN 1.406 nan 8.290 nan 0.000 0.503 255 H N 0.505 119.396 119.070 -0.299 0.000 2.497 255 H HA 0.761 5.320 4.556 0.005 0.000 0.348 255 H C -0.398 174.786 175.328 -0.239 0.000 1.335 255 H CA -0.244 55.342 56.048 -0.769 0.000 1.395 255 H CB 1.079 30.247 29.762 -0.992 0.000 1.658 255 H HN 0.220 nan 8.280 nan 0.000 0.613 256 K N 0.910 121.144 120.400 -0.276 0.000 2.339 256 K HA 0.200 4.522 4.320 0.005 0.000 0.264 256 K C -1.140 175.378 176.600 -0.136 0.000 0.986 256 K CA -0.555 55.617 56.287 -0.192 0.000 0.866 256 K CB 0.399 32.878 32.500 -0.035 0.000 1.103 256 K HN 0.636 nan 8.250 nan 0.000 0.441 257 N N 3.546 122.128 118.700 -0.196 0.000 2.701 257 N HA 0.130 4.873 4.740 0.005 0.000 0.258 257 N C -0.972 174.507 175.510 -0.052 0.000 1.262 257 N CA -0.202 52.818 53.050 -0.050 0.000 0.780 257 N CB 1.083 39.583 38.487 0.022 0.000 1.380 257 N HN 0.685 nan 8.380 nan 0.000 0.548 258 E N 0.946 121.127 120.200 -0.031 0.000 2.571 258 E HA 0.232 4.585 4.350 0.005 0.000 0.222 258 E C 0.419 176.957 176.600 -0.104 0.000 0.904 258 E CA 0.220 56.579 56.400 -0.067 0.000 1.157 258 E CB 1.027 30.686 29.700 -0.067 0.000 1.158 258 E HN 0.394 nan 8.360 nan 0.000 0.540 259 K N -0.479 119.858 120.400 -0.105 0.000 2.424 259 K HA 0.184 4.507 4.320 0.005 0.000 0.200 259 K C -0.135 176.252 176.600 -0.357 0.000 1.279 259 K CA 0.289 56.396 56.287 -0.301 0.000 0.918 259 K CB 0.774 32.996 32.500 -0.463 0.000 1.287 259 K HN -0.103 nan 8.250 nan 0.000 0.502 260 Y N 0.118 120.452 120.300 0.057 0.000 2.487 260 Y HA 0.246 4.798 4.550 0.004 0.000 0.337 260 Y C -0.024 175.958 175.900 0.136 0.000 1.076 260 Y CA -1.348 56.819 58.100 0.112 0.000 1.115 260 Y CB 1.230 39.746 38.460 0.092 0.000 1.235 260 Y HN -0.071 nan 8.280 nan 0.000 0.468 261 C N 4.567 124.097 119.300 0.385 0.000 2.305 261 C HA 0.360 4.823 4.460 0.005 0.000 0.378 261 C C 0.320 175.364 174.990 0.090 0.000 1.047 261 C CA -0.841 58.349 59.018 0.287 0.000 1.385 261 C CB -2.701 25.325 27.740 0.478 0.000 1.825 261 C HN 0.442 nan 8.230 nan 0.000 0.508 262 I N 3.256 123.868 120.570 0.069 0.000 2.365 262 I HA 0.295 4.467 4.170 0.005 0.000 0.291 262 I C 0.220 176.193 176.117 -0.239 0.000 1.004 262 I CA -0.210 61.088 61.300 -0.003 0.000 1.311 262 I CB 0.667 38.718 38.000 0.086 0.000 1.401 262 I HN 0.390 nan 8.210 nan 0.000 0.491 263 F N 4.427 124.164 119.950 -0.355 0.000 2.506 263 F HA 0.388 4.918 4.527 0.004 0.000 0.351 263 F C 0.835 176.192 175.800 -0.738 0.000 1.136 263 F CA 0.101 57.567 58.000 -0.890 0.000 1.298 263 F CB 0.589 39.276 39.000 -0.523 0.000 1.145 263 F HN 0.460 nan 8.300 nan 0.000 0.593 264 A N 2.983 125.286 122.820 -0.860 0.000 2.413 264 A HA 0.714 5.036 4.320 0.005 0.000 0.307 264 A C -1.007 176.548 177.584 -0.048 0.000 1.087 264 A CA -0.895 50.991 52.037 -0.252 0.000 0.750 264 A CB 1.283 20.228 19.000 -0.092 0.000 1.296 264 A HN 0.744 nan 8.150 nan 0.000 0.423 265 N N 0.118 118.810 118.700 -0.013 0.000 2.262 265 N HA 0.521 5.264 4.740 0.005 0.000 0.295 265 N C -1.716 173.781 175.510 -0.021 0.000 1.161 265 N CA -0.253 52.855 53.050 0.097 0.000 0.767 265 N CB 1.583 40.156 38.487 0.143 0.000 1.499 265 N HN 0.481 nan 8.380 nan 0.000 0.476 266 F N 0.590 120.646 119.950 0.177 0.000 2.411 266 F HA 0.207 4.736 4.527 0.005 0.000 0.355 266 F C 1.311 177.213 175.800 0.171 0.000 1.117 266 F CA -0.459 57.640 58.000 0.165 0.000 1.139 266 F CB 1.168 40.273 39.000 0.175 0.000 1.120 266 F HN 0.214 nan 8.300 nan 0.000 0.493 267 S N 2.908 118.799 115.700 0.319 0.000 2.452 267 S HA 0.413 4.886 4.470 0.005 0.000 0.284 267 S C 0.463 175.177 174.600 0.189 0.000 1.171 267 S CA -0.609 57.772 58.200 0.301 0.000 1.064 267 S CB 0.717 64.194 63.200 0.461 0.000 0.967 267 S HN 0.609 nan 8.310 nan 0.000 0.484 268 V N 2.724 122.736 119.914 0.162 0.000 3.398 268 V HA 0.204 4.327 4.120 0.005 0.000 0.298 268 V C 1.538 177.666 176.094 0.057 0.000 1.496 268 V CA 0.575 62.925 62.300 0.083 0.000 1.044 268 V CB -0.512 31.373 31.823 0.103 0.000 0.880 268 V HN 0.827 nan 8.190 nan 0.000 0.443 269 T N -1.632 112.981 114.554 0.098 0.000 2.857 269 T HA 0.272 4.625 4.350 0.005 0.000 0.266 269 T C 1.384 176.119 174.700 0.060 0.000 1.048 269 T CA 1.526 63.680 62.100 0.090 0.000 1.139 269 T CB -0.148 68.800 68.868 0.133 0.000 0.874 269 T HN 0.761 nan 8.240 nan 0.000 0.455 270 G N 0.948 109.783 108.800 0.058 0.000 3.110 270 G HA2 0.564 4.527 3.960 0.005 0.000 0.207 270 G HA3 0.564 4.527 3.960 0.005 0.000 0.207 270 G C 0.514 175.330 174.900 -0.139 0.000 1.841 270 G CA -0.202 44.910 45.100 0.019 0.000 0.751 270 G HN 0.625 nan 8.290 nan 0.000 0.771 271 G N -0.258 108.371 108.800 -0.284 0.000 2.614 271 G HA2 0.423 4.386 3.960 0.005 0.000 0.239 271 G HA3 0.423 4.386 3.960 0.005 0.000 0.239 271 G C -0.626 173.537 174.900 -1.228 0.000 1.240 271 G CA -0.222 44.328 45.100 -0.916 0.000 0.842 271 G HN 0.255 nan 8.290 nan 0.000 0.584 272 K N 0.942 120.770 120.400 -0.953 0.000 2.250 272 K HA 0.280 4.603 4.320 0.005 0.000 0.285 272 K C -0.870 175.488 176.600 -0.404 0.000 1.097 272 K CA 0.015 56.008 56.287 -0.492 0.000 0.913 272 K CB 0.360 32.760 32.500 -0.166 0.000 1.179 272 K HN 0.519 nan 8.250 nan 0.000 0.462 273 W N 3.853 125.234 121.300 0.134 0.000 2.719 273 W HA 0.524 5.187 4.660 0.005 0.000 0.352 273 W C -0.139 176.390 176.519 0.016 0.000 1.085 273 W CA -1.239 56.161 57.345 0.091 0.000 1.187 273 W CB 0.993 30.509 29.460 0.094 0.000 1.417 273 W HN 0.060 nan 8.180 nan 0.000 0.557 274 I N 2.530 123.220 120.570 0.200 0.000 2.392 274 I HA 0.421 4.594 4.170 0.005 0.000 0.295 274 I C -0.350 175.877 176.117 0.184 0.000 0.985 274 I CA -1.025 60.241 61.300 -0.058 0.000 1.221 274 I CB 1.115 38.748 38.000 -0.610 0.000 1.366 274 I HN 0.128 nan 8.210 nan 0.000 0.467 275 V N 4.593 124.559 119.914 0.087 0.000 2.656 275 V HA 0.656 4.779 4.120 0.005 0.000 0.307 275 V C -0.159 175.979 176.094 0.073 0.000 1.051 275 V CA -0.456 61.884 62.300 0.066 0.000 0.893 275 V CB 2.065 33.885 31.823 -0.004 0.000 0.999 275 V HN 0.868 nan 8.190 nan 0.000 0.426 276 S N 2.277 118.032 115.700 0.091 0.000 2.537 276 S HA 0.728 5.201 4.470 0.005 0.000 0.271 276 S C -0.033 174.593 174.600 0.044 0.000 1.148 276 S CA 0.077 58.316 58.200 0.066 0.000 0.868 276 S CB 1.709 64.968 63.200 0.099 0.000 1.115 276 S HN 1.239 nan 8.310 nan 0.000 0.461 277 G N 1.346 110.168 108.800 0.036 0.000 2.653 277 G HA2 0.548 4.511 3.960 0.005 0.000 0.265 277 G HA3 0.548 4.511 3.960 0.005 0.000 0.265 277 G C -0.325 174.657 174.900 0.137 0.000 1.237 277 G CA -0.055 45.078 45.100 0.056 0.000 0.946 277 G HN 0.963 nan 8.290 nan 0.000 0.522 278 S N -1.970 113.816 115.700 0.143 0.000 2.570 278 S HA 0.288 4.761 4.470 0.005 0.000 0.270 278 S C 0.295 174.970 174.600 0.124 0.000 1.149 278 S CA -0.548 57.759 58.200 0.179 0.000 0.837 278 S CB 1.756 65.106 63.200 0.251 0.000 1.124 278 S HN 0.588 nan 8.310 nan 0.000 0.465 279 E N 0.682 120.953 120.200 0.117 0.000 2.511 279 E HA -0.024 4.329 4.350 0.005 0.000 0.196 279 E C 0.021 176.677 176.600 0.094 0.000 1.066 279 E CA 0.638 57.103 56.400 0.108 0.000 0.871 279 E CB 0.061 29.847 29.700 0.143 0.000 0.863 279 E HN 0.599 nan 8.360 nan 0.000 0.520 280 D N -0.678 119.789 120.400 0.113 0.000 2.427 280 D HA 0.001 4.643 4.640 0.005 0.000 0.224 280 D C -0.184 176.181 176.300 0.107 0.000 1.157 280 D CA -0.332 53.735 54.000 0.110 0.000 0.828 280 D CB -0.064 40.816 40.800 0.134 0.000 0.974 280 D HN -0.127 nan 8.370 nan 0.000 0.498 281 N N -0.698 118.060 118.700 0.097 0.000 2.909 281 N HA -0.164 4.579 4.740 0.005 0.000 0.242 281 N C -0.575 175.002 175.510 0.112 0.000 0.975 281 N CA 0.620 53.727 53.050 0.096 0.000 0.921 281 N CB -1.614 36.929 38.487 0.094 0.000 1.112 281 N HN 0.425 nan 8.380 nan 0.000 0.581 282 L N 0.101 121.389 121.223 0.108 0.000 2.352 282 L HA 0.644 4.987 4.340 0.005 0.000 0.269 282 L C 0.550 177.431 176.870 0.018 0.000 1.034 282 L CA -1.137 53.713 54.840 0.017 0.000 0.806 282 L CB 1.576 43.574 42.059 -0.102 0.000 1.244 282 L HN -0.242 nan 8.230 nan 0.000 0.447 283 V N 1.174 120.981 119.914 -0.180 0.000 2.394 283 V HA 0.287 4.410 4.120 0.005 0.000 0.282 283 V C -0.842 175.027 176.094 -0.374 0.000 1.031 283 V CA -0.439 61.721 62.300 -0.234 0.000 0.881 283 V CB 1.100 32.661 31.823 -0.436 0.000 0.982 283 V HN 0.355 nan 8.190 nan 0.000 0.451 284 Y N 4.851 124.894 120.300 -0.429 0.000 2.360 284 Y HA 0.655 5.208 4.550 0.004 0.000 0.337 284 Y C 0.207 175.627 175.900 -0.801 0.000 1.039 284 Y CA -0.670 56.992 58.100 -0.729 0.000 1.109 284 Y CB 1.615 39.467 38.460 -1.012 0.000 1.201 284 Y HN 0.440 nan 8.280 nan 0.000 0.458 285 I N 3.393 123.531 120.570 -0.720 0.000 2.466 285 I HA 0.293 4.466 4.170 0.005 0.000 0.289 285 I C -1.050 174.789 176.117 -0.463 0.000 1.026 285 I CA -0.720 60.293 61.300 -0.480 0.000 1.078 285 I CB 1.399 39.101 38.000 -0.498 0.000 1.249 285 I HN 0.424 nan 8.210 nan 0.000 0.429 286 W N 3.927 125.196 121.300 -0.052 0.000 2.689 286 W HA 0.311 4.973 4.660 0.004 0.000 0.340 286 W C 0.113 176.761 176.519 0.216 0.000 1.060 286 W CA -0.637 56.738 57.345 0.049 0.000 1.218 286 W CB 1.595 31.072 29.460 0.027 0.000 1.410 286 W HN 0.449 nan 8.180 nan 0.000 0.528 287 N N 2.861 121.879 118.700 0.531 0.000 2.468 287 N HA -0.047 4.696 4.740 0.005 0.000 0.265 287 N C 0.740 176.513 175.510 0.439 0.000 1.199 287 N CA 0.196 53.592 53.050 0.576 0.000 0.928 287 N CB 1.142 39.903 38.487 0.456 0.000 1.059 287 N HN 0.564 nan 8.380 nan 0.000 0.467 288 L N 3.773 125.191 121.223 0.326 0.000 2.042 288 L HA -0.198 4.145 4.340 0.005 0.000 0.210 288 L C 2.004 179.067 176.870 0.322 0.000 1.076 288 L CA 1.379 56.382 54.840 0.271 0.000 0.749 288 L CB -0.016 42.156 42.059 0.189 0.000 0.893 288 L HN 0.605 nan 8.230 nan 0.000 0.432 289 Q N -0.981 118.948 119.800 0.215 0.000 2.163 289 Q HA -0.090 4.253 4.340 0.005 0.000 0.198 289 Q C 2.214 178.291 176.000 0.128 0.000 0.954 289 Q CA 1.915 57.803 55.803 0.141 0.000 0.851 289 Q CB -0.295 28.500 28.738 0.095 0.000 0.928 289 Q HN 0.684 nan 8.270 nan 0.000 0.459 290 T N -2.459 112.197 114.554 0.171 0.000 3.054 290 T HA 0.106 4.459 4.350 0.005 0.000 0.259 290 T C 0.677 175.475 174.700 0.163 0.000 1.092 290 T CA 0.515 62.701 62.100 0.142 0.000 1.121 290 T CB 0.199 69.156 68.868 0.148 0.000 0.912 290 T HN 0.300 nan 8.240 nan 0.000 0.489 291 K N 0.369 120.936 120.400 0.279 0.000 3.512 291 K HA -0.144 4.178 4.320 0.005 0.000 0.309 291 K C -0.494 176.371 176.600 0.440 0.000 1.350 291 K CA 0.976 57.467 56.287 0.340 0.000 0.960 291 K CB -1.807 30.702 32.500 0.014 0.000 1.290 291 K HN 0.607 nan 8.250 nan 0.000 0.454 292 E N 1.171 121.582 120.200 0.352 0.000 2.316 292 E HA 0.186 4.539 4.350 0.005 0.000 0.275 292 E C 0.105 176.883 176.600 0.296 0.000 1.029 292 E CA -0.335 56.238 56.400 0.288 0.000 0.871 292 E CB 0.643 30.451 29.700 0.178 0.000 1.022 292 E HN 0.133 nan 8.360 nan 0.000 0.418 293 I N 3.627 124.304 120.570 0.179 0.000 2.664 293 I HA -0.131 4.042 4.170 0.005 0.000 0.284 293 I C 1.342 177.380 176.117 -0.131 0.000 1.154 293 I CA 0.152 61.366 61.300 -0.143 0.000 1.402 293 I CB 0.309 38.203 38.000 -0.176 0.000 1.395 293 I HN 0.473 nan 8.210 nan 0.000 0.545 294 V N 2.098 121.881 119.914 -0.218 0.000 3.565 294 V HA 0.264 4.387 4.120 0.005 0.000 0.260 294 V C 0.434 176.333 176.094 -0.325 0.000 1.231 294 V CA 0.285 62.442 62.300 -0.238 0.000 1.100 294 V CB -0.203 31.438 31.823 -0.304 0.000 0.807 294 V HN 0.865 nan 8.190 nan 0.000 0.454 295 Q N -0.015 119.543 119.800 -0.403 0.000 2.527 295 Q HA 0.509 4.851 4.340 0.005 0.000 0.280 295 Q C -1.908 173.783 176.000 -0.516 0.000 0.977 295 Q CA -0.646 54.919 55.803 -0.396 0.000 0.837 295 Q CB 2.523 31.044 28.738 -0.363 0.000 1.454 295 Q HN 0.446 nan 8.270 nan 0.000 0.387 296 K N 2.419 122.526 120.400 -0.489 0.000 2.507 296 K HA 0.425 4.748 4.320 0.005 0.000 0.252 296 K C -1.504 174.810 176.600 -0.476 0.000 0.943 296 K CA -0.802 55.112 56.287 -0.622 0.000 0.808 296 K CB 1.442 33.538 32.500 -0.674 0.000 1.142 296 K HN 0.295 nan 8.250 nan 0.000 0.426 297 L N 3.141 124.036 121.223 -0.548 0.000 2.255 297 L HA 0.286 4.629 4.340 0.005 0.000 0.289 297 L C 0.156 176.815 176.870 -0.351 0.000 1.046 297 L CA 0.101 54.579 54.840 -0.602 0.000 0.816 297 L CB 1.005 42.331 42.059 -1.221 0.000 1.197 297 L HN 0.543 nan 8.230 nan 0.000 0.427 298 Q N 1.478 121.200 119.800 -0.130 0.000 2.235 298 Q HA 0.593 4.936 4.340 0.005 0.000 0.250 298 Q C 0.466 176.571 176.000 0.174 0.000 0.909 298 Q CA 0.481 56.288 55.803 0.007 0.000 0.910 298 Q CB 1.336 30.066 28.738 -0.013 0.000 1.223 298 Q HN 0.843 nan 8.270 nan 0.000 0.432 299 G N 2.414 111.294 108.800 0.134 0.000 3.859 299 G HA2 -0.100 3.862 3.960 0.005 0.000 0.198 299 G HA3 -0.100 3.862 3.960 0.005 0.000 0.198 299 G C -0.240 174.661 174.900 0.001 0.000 0.972 299 G CA -0.531 44.615 45.100 0.078 0.000 0.882 299 G HN 0.649 nan 8.290 nan 0.000 0.364 300 H N 1.477 120.628 119.070 0.135 0.000 2.771 300 H HA 0.362 4.921 4.556 0.005 0.000 0.364 300 H C 1.402 176.757 175.328 0.045 0.000 1.133 300 H CA 1.407 57.504 56.048 0.081 0.000 1.423 300 H CB 1.555 31.368 29.762 0.084 0.000 1.425 300 H HN 0.335 nan 8.280 nan 0.000 0.606 301 T N -1.601 113.059 114.554 0.176 0.000 3.092 301 T HA 0.139 4.491 4.350 0.005 0.000 0.258 301 T C 0.197 174.939 174.700 0.070 0.000 1.031 301 T CA -0.327 61.830 62.100 0.093 0.000 0.925 301 T CB 0.402 69.307 68.868 0.062 0.000 1.036 301 T HN 0.445 nan 8.240 nan 0.000 0.544 302 D N -0.043 120.397 120.400 0.068 0.000 2.643 302 D HA 0.324 4.967 4.640 0.005 0.000 0.283 302 D C -0.723 175.560 176.300 -0.029 0.000 1.242 302 D CA -0.672 53.334 54.000 0.009 0.000 0.863 302 D CB 2.141 42.928 40.800 -0.021 0.000 1.382 302 D HN -0.057 nan 8.370 nan 0.000 0.444 303 V N 1.064 120.931 119.914 -0.078 0.000 2.726 303 V HA -0.016 4.107 4.120 0.005 0.000 0.304 303 V C 0.417 176.417 176.094 -0.156 0.000 1.115 303 V CA 0.119 62.352 62.300 -0.111 0.000 1.264 303 V CB 0.489 32.161 31.823 -0.253 0.000 0.867 303 V HN 0.293 nan 8.190 nan 0.000 0.498 304 V N 7.355 127.203 119.914 -0.110 0.000 2.338 304 V HA 0.110 4.233 4.120 0.005 0.000 0.255 304 V C 0.976 177.014 176.094 -0.093 0.000 1.082 304 V CA 0.093 62.294 62.300 -0.165 0.000 0.951 304 V CB 0.514 32.270 31.823 -0.112 0.000 1.102 304 V HN 0.834 nan 8.190 nan 0.000 0.489 305 I N 3.979 124.480 120.570 -0.115 0.000 2.500 305 I HA 0.057 4.230 4.170 0.005 0.000 0.252 305 I C 1.093 177.273 176.117 0.106 0.000 1.142 305 I CA 1.197 62.481 61.300 -0.026 0.000 1.451 305 I CB 0.448 38.412 38.000 -0.060 0.000 1.093 305 I HN 0.605 nan 8.210 nan 0.000 0.430 306 S N -0.979 114.741 115.700 0.033 0.000 2.540 306 S HA 0.703 5.176 4.470 0.005 0.000 0.275 306 S C -0.493 174.069 174.600 -0.064 0.000 1.123 306 S CA -0.145 58.075 58.200 0.033 0.000 0.907 306 S CB 0.981 64.103 63.200 -0.129 0.000 1.081 306 S HN 0.336 nan 8.310 nan 0.000 0.476 307 T N 0.865 115.376 114.554 -0.072 0.000 2.903 307 T HA 0.906 5.259 4.350 0.005 0.000 0.299 307 T C -0.623 174.045 174.700 -0.054 0.000 1.093 307 T CA -0.778 61.291 62.100 -0.050 0.000 1.002 307 T CB 1.531 70.379 68.868 -0.033 0.000 1.127 307 T HN 1.163 nan 8.240 nan 0.000 0.488 308 A N 0.664 123.503 122.820 0.031 0.000 2.449 308 A HA 0.713 5.036 4.320 0.005 0.000 0.302 308 A C -0.535 177.271 177.584 0.370 0.000 1.048 308 A CA -0.862 51.259 52.037 0.141 0.000 0.708 308 A CB 1.125 20.137 19.000 0.020 0.000 1.274 308 A HN 1.088 nan 8.150 nan 0.000 0.410 309 C N 2.158 121.681 119.300 0.371 0.000 2.329 309 C HA 0.502 4.965 4.460 0.005 0.000 0.329 309 C C 0.551 175.697 174.990 0.260 0.000 1.275 309 C CA -0.520 58.696 59.018 0.331 0.000 1.726 309 C CB 0.136 28.026 27.740 0.249 0.000 2.291 309 C HN 0.917 nan 8.230 nan 0.000 0.514 310 H N 5.143 124.106 119.070 -0.179 0.000 2.897 310 H HA 0.048 4.607 4.556 0.005 0.000 0.347 310 H C -1.270 173.955 175.328 -0.171 0.000 1.068 310 H CA -0.277 55.416 56.048 -0.592 0.000 1.426 310 H CB 1.414 30.731 29.762 -0.742 0.000 1.410 310 H HN 0.492 nan 8.280 nan 0.000 0.597 311 P HA -0.090 nan 4.420 nan 0.000 0.223 311 P C 0.935 178.218 177.300 -0.028 0.000 1.151 311 P CA 1.507 64.494 63.100 -0.188 0.000 0.787 311 P CB 0.414 31.964 31.700 -0.249 0.000 0.788 312 T N -6.028 108.590 114.554 0.106 0.000 2.980 312 T HA 0.174 4.526 4.350 0.005 0.000 0.252 312 T C 0.688 175.504 174.700 0.193 0.000 0.962 312 T CA -0.169 62.027 62.100 0.159 0.000 0.932 312 T CB 0.158 69.104 68.868 0.131 0.000 1.188 312 T HN -0.123 nan 8.240 nan 0.000 0.500 313 E N 2.307 122.688 120.200 0.303 0.000 2.227 313 E HA 0.370 4.723 4.350 0.005 0.000 0.268 313 E C -0.838 175.829 176.600 0.111 0.000 0.990 313 E CA -0.561 55.892 56.400 0.088 0.000 0.856 313 E CB 0.993 30.627 29.700 -0.109 0.000 1.159 313 E HN 0.418 nan 8.360 nan 0.000 0.401 314 N N 1.378 120.137 118.700 0.098 0.000 3.103 314 N HA 0.150 4.893 4.740 0.005 0.000 0.305 314 N C -0.580 175.085 175.510 0.258 0.000 1.232 314 N CA 0.138 53.295 53.050 0.178 0.000 1.190 314 N CB -0.137 38.377 38.487 0.044 0.000 1.461 314 N HN 0.164 nan 8.380 nan 0.000 0.538 315 I N 1.378 122.113 120.570 0.275 0.000 2.498 315 I HA 0.417 4.589 4.170 0.005 0.000 0.290 315 I C -0.369 175.960 176.117 0.352 0.000 1.032 315 I CA -0.776 60.699 61.300 0.291 0.000 1.073 315 I CB 1.924 39.905 38.000 -0.031 0.000 1.251 315 I HN 0.082 nan 8.210 nan 0.000 0.426 316 I N 4.764 125.590 120.570 0.426 0.000 2.474 316 I HA 0.624 4.796 4.170 0.005 0.000 0.294 316 I C -0.005 176.440 176.117 0.547 0.000 1.005 316 I CA -0.516 60.992 61.300 0.347 0.000 1.113 316 I CB 2.030 39.967 38.000 -0.105 0.000 1.289 316 I HN 0.606 nan 8.210 nan 0.000 0.436 317 A N 4.441 127.558 122.820 0.495 0.000 2.317 317 A HA 0.816 5.139 4.320 0.005 0.000 0.327 317 A C -0.366 177.341 177.584 0.205 0.000 1.178 317 A CA -0.410 51.796 52.037 0.282 0.000 0.817 317 A CB 1.064 20.002 19.000 -0.104 0.000 1.189 317 A HN 0.701 nan 8.150 nan 0.000 0.489 318 S N 0.513 116.392 115.700 0.299 0.000 2.568 318 S HA 0.910 5.383 4.470 0.005 0.000 0.293 318 S C -0.496 174.188 174.600 0.140 0.000 1.089 318 S CA -0.125 58.217 58.200 0.237 0.000 0.945 318 S CB 1.877 65.328 63.200 0.418 0.000 1.077 318 S HN 2.106 nan 8.310 nan 0.000 0.485 319 A N 0.675 123.435 122.820 -0.101 0.000 2.515 319 A HA 0.975 5.297 4.320 0.005 0.000 0.298 319 A C -0.446 176.924 177.584 -0.357 0.000 1.059 319 A CA -0.563 51.363 52.037 -0.185 0.000 0.698 319 A CB 1.355 20.287 19.000 -0.113 0.000 1.289 319 A HN 1.811 nan 8.150 nan 0.000 0.404 320 A N 1.141 123.763 122.820 -0.330 0.000 2.430 320 A HA 0.831 5.153 4.320 0.005 0.000 0.300 320 A C -0.217 177.273 177.584 -0.156 0.000 1.124 320 A CA -0.635 51.224 52.037 -0.297 0.000 0.766 320 A CB 0.632 19.437 19.000 -0.326 0.000 1.328 320 A HN 0.873 nan 8.150 nan 0.000 0.424 321 L N -0.566 120.562 121.223 -0.159 0.000 2.671 321 L HA 0.237 4.579 4.340 0.005 0.000 0.188 321 L C 1.927 178.756 176.870 -0.069 0.000 1.165 321 L CA -0.163 54.594 54.840 -0.138 0.000 0.926 321 L CB -0.085 41.840 42.059 -0.224 0.000 1.664 321 L HN 1.006 nan 8.230 nan 0.000 0.512 322 E N 0.617 120.785 120.200 -0.053 0.000 2.147 322 E HA -0.274 4.079 4.350 0.005 0.000 0.199 322 E C 1.596 178.196 176.600 -0.000 0.000 1.005 322 E CA 1.764 58.154 56.400 -0.017 0.000 0.810 322 E CB -0.187 29.509 29.700 -0.006 0.000 0.736 322 E HN 0.524 nan 8.360 nan 0.000 0.460 323 N N -0.498 118.202 118.700 0.001 0.000 2.515 323 N HA -0.089 4.654 4.740 0.005 0.000 0.185 323 N C 0.846 176.371 175.510 0.025 0.000 1.109 323 N CA 1.161 54.220 53.050 0.015 0.000 0.903 323 N CB 0.219 38.717 38.487 0.018 0.000 0.969 323 N HN 0.226 nan 8.380 nan 0.000 0.450 324 D N -0.538 119.879 120.400 0.027 0.000 3.203 324 D HA 0.094 4.737 4.640 0.005 0.000 0.249 324 D C 0.004 176.335 176.300 0.052 0.000 1.522 324 D CA 0.622 54.655 54.000 0.055 0.000 1.248 324 D CB 0.318 41.172 40.800 0.090 0.000 1.126 324 D HN 0.018 nan 8.370 nan 0.000 0.326 325 K N 0.113 120.536 120.400 0.039 0.000 3.500 325 K HA -0.124 4.199 4.320 0.005 0.000 0.313 325 K C -0.151 176.500 176.600 0.084 0.000 1.338 325 K CA 1.024 57.342 56.287 0.052 0.000 0.963 325 K CB -2.247 30.291 32.500 0.062 0.000 1.267 325 K HN 0.485 nan 8.250 nan 0.000 0.448 326 T N -1.343 113.261 114.554 0.084 0.000 2.940 326 T HA 0.755 5.108 4.350 0.005 0.000 0.288 326 T C 0.117 174.873 174.700 0.092 0.000 1.033 326 T CA -1.015 61.125 62.100 0.066 0.000 1.033 326 T CB 1.903 70.795 68.868 0.039 0.000 1.079 326 T HN 0.156 nan 8.240 nan 0.000 0.496 327 I N 1.361 121.907 120.570 -0.040 0.000 2.412 327 I HA 0.470 4.643 4.170 0.005 0.000 0.296 327 I C 0.172 176.243 176.117 -0.077 0.000 0.987 327 I CA -0.799 60.465 61.300 -0.060 0.000 1.180 327 I CB 1.765 39.585 38.000 -0.301 0.000 1.340 327 I HN 0.541 nan 8.210 nan 0.000 0.455 328 K N 6.247 126.676 120.400 0.048 0.000 2.259 328 K HA 0.686 5.009 4.320 0.005 0.000 0.252 328 K C -1.312 175.201 176.600 -0.145 0.000 0.936 328 K CA -0.643 55.537 56.287 -0.177 0.000 0.810 328 K CB 2.243 34.502 32.500 -0.401 0.000 1.143 328 K HN 0.422 nan 8.250 nan 0.000 0.427 329 L N 2.772 123.845 121.223 -0.250 0.000 2.307 329 L HA 0.514 4.857 4.340 0.005 0.000 0.284 329 L C -1.192 175.559 176.870 -0.200 0.000 1.023 329 L CA -0.714 54.118 54.840 -0.012 0.000 0.810 329 L CB 0.707 42.887 42.059 0.201 0.000 1.231 329 L HN 0.507 nan 8.230 nan 0.000 0.423 330 W N 3.158 124.560 121.300 0.170 0.000 2.761 330 W HA 0.629 5.292 4.660 0.004 0.000 0.340 330 W C -0.238 176.465 176.519 0.307 0.000 1.072 330 W CA -0.715 56.742 57.345 0.185 0.000 1.215 330 W CB 1.388 30.940 29.460 0.154 0.000 1.420 330 W HN 0.120 nan 8.180 nan 0.000 0.519 331 K N 1.644 122.315 120.400 0.451 0.000 2.443 331 K HA 0.594 4.917 4.320 0.005 0.000 0.252 331 K C -1.092 175.470 176.600 -0.063 0.000 0.933 331 K CA -0.466 55.949 56.287 0.214 0.000 0.792 331 K CB 2.410 34.968 32.500 0.097 0.000 1.185 331 K HN 0.490 nan 8.250 nan 0.000 0.425 332 S N 1.552 116.996 115.700 -0.427 0.000 2.600 332 S HA 0.356 4.829 4.470 0.005 0.000 0.300 332 S C 0.054 174.491 174.600 -0.272 0.000 1.087 332 S CA -0.527 57.321 58.200 -0.588 0.000 0.965 332 S CB 1.067 63.447 63.200 -1.367 0.000 1.089 332 S HN 0.530 nan 8.310 nan 0.000 0.496 333 D N 0.748 121.040 120.400 -0.180 0.000 2.348 333 D HA 0.150 4.793 4.640 0.005 0.000 0.211 333 D C 0.771 177.048 176.300 -0.038 0.000 0.998 333 D CA 0.624 54.574 54.000 -0.083 0.000 0.873 333 D CB -0.035 40.733 40.800 -0.055 0.000 0.925 333 D HN 0.607 nan 8.370 nan 0.000 0.524 334 C N 0.000 119.283 119.300 -0.028 0.000 2.653 334 C HA 0.000 4.463 4.460 0.005 0.000 0.325 334 C CA 0.000 59.073 59.018 0.092 0.000 1.963 334 C CB 0.000 27.819 27.740 0.131 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568