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 3nss_1_B DATA FIRST_RESID 82 DATA SEQUENCE SVKLAGNSSL cPVSGWAIYS KDNSVRIGSK GDVFVIREPF IScSPLEcRT DATA SEQUENCE FFLTQGALLN DKHSNGTIKD RSPYRTLMSC PIGEVPSYNS RFESVAWSAS DATA SEQUENCE AcHDGINWLT IGISGPDNGA VAVLKYNGII TDTIKSWRNN ILRTQESEcA DATA SEQUENCE cVNGScFTVM TDGPSNGQAS YKIFRIEKGK IVKSVEMNAP NYHYEEcScY DATA SEQUENCE PDSSEITcVc RDNWHGSNRP WVSFNXQNLE YQIGYIcSGI FGDNPRPNDK DATA SEQUENCE TGXScXXGPV SSNGANGVKG FSFKYGNGVW IGRTKSISSR NGFEMIWDPN DATA SEQUENCE GWTGTDNNFS IXKQDIVGIN EWSGYSGSFV LTGLDcIRPc FWVELIRGRP DATA SEQUENCE KEXNTIWTSG SSISFcGVNS DTVGWSWPDG AELPFTID 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.618 174.600 0.030 0.000 1.055 82 S CA 0.000 58.217 58.200 0.028 0.000 1.107 82 S CB 0.000 63.221 63.200 0.035 0.000 0.593 83 V N 3.859 123.792 119.914 0.032 0.000 2.789 83 V HA 0.525 4.642 4.120 -0.005 0.000 0.311 83 V C -0.099 176.020 176.094 0.041 0.000 1.073 83 V CA -1.239 61.081 62.300 0.033 0.000 0.921 83 V CB 2.225 34.063 31.823 0.025 0.000 1.009 83 V HN 0.892 nan 8.190 nan 0.000 0.426 84 K N 3.759 124.185 120.400 0.043 0.000 2.355 84 K HA 0.482 4.799 4.320 -0.005 0.000 0.270 84 K C -0.576 176.054 176.600 0.051 0.000 1.003 84 K CA -0.497 55.820 56.287 0.050 0.000 0.957 84 K CB 0.775 33.303 32.500 0.046 0.000 0.939 84 K HN 0.492 nan 8.250 nan 0.000 0.482 85 L N 2.433 123.693 121.223 0.061 0.000 2.455 85 L HA -0.011 4.326 4.340 -0.005 0.000 0.272 85 L C 1.569 178.476 176.870 0.061 0.000 1.174 85 L CA -0.218 54.658 54.840 0.061 0.000 0.869 85 L CB 0.800 42.904 42.059 0.075 0.000 1.130 85 L HN 0.977 nan 8.230 nan 0.000 0.474 86 A N 3.163 126.013 122.820 0.050 0.000 1.855 86 A HA 0.080 4.397 4.320 -0.005 0.000 0.215 86 A C 1.760 179.377 177.584 0.055 0.000 1.191 86 A CA 1.151 53.216 52.037 0.047 0.000 0.613 86 A CB -0.802 18.218 19.000 0.034 0.000 0.829 86 A HN 1.139 nan 8.150 nan 0.000 0.442 87 G N -0.056 108.777 108.800 0.054 0.000 2.179 87 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.257 87 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.257 87 G C 0.320 175.242 174.900 0.037 0.000 1.010 87 G CA 1.030 46.164 45.100 0.058 0.000 0.736 87 G HN 1.024 nan 8.290 nan 0.000 0.513 88 N N -0.070 118.646 118.700 0.027 0.000 2.236 88 N HA 0.148 4.886 4.740 -0.005 0.000 0.196 88 N C 1.035 176.549 175.510 0.007 0.000 1.114 88 N CA 0.853 53.912 53.050 0.015 0.000 0.859 88 N CB -0.133 38.363 38.487 0.016 0.000 0.982 88 N HN 0.796 nan 8.380 nan 0.000 0.493 89 S N -0.544 115.161 115.700 0.009 0.000 2.669 89 S HA 0.558 5.025 4.470 -0.005 0.000 0.270 89 S C 0.201 174.800 174.600 -0.000 0.000 1.225 89 S CA -0.684 57.517 58.200 0.003 0.000 0.991 89 S CB 1.070 64.270 63.200 0.001 0.000 0.987 89 S HN 0.111 nan 8.310 nan 0.000 0.552 90 S N 0.337 116.034 115.700 -0.005 0.000 2.669 90 S HA 0.389 4.856 4.470 -0.005 0.000 0.270 90 S C 0.162 174.754 174.600 -0.013 0.000 1.225 90 S CA -0.817 57.377 58.200 -0.009 0.000 0.991 90 S CB 0.106 63.304 63.200 -0.003 0.000 0.987 90 S HN 0.604 nan 8.310 nan 0.000 0.552 91 L N 1.396 122.598 121.223 -0.035 0.000 2.453 91 L HA 0.091 4.429 4.340 -0.005 0.000 0.272 91 L C -0.130 176.761 176.870 0.034 0.000 1.182 91 L CA -0.498 54.306 54.840 -0.060 0.000 0.858 91 L CB 0.018 41.936 42.059 -0.236 0.000 1.120 91 L HN 0.707 nan 8.230 nan 0.000 0.474 92 c N 5.070 123.659 118.600 -0.019 0.000 2.651 92 c HA 0.160 4.728 4.570 -0.005 0.000 0.410 92 c C -1.760 172.328 174.090 -0.003 0.000 1.372 92 c CA -1.221 55.085 56.329 -0.039 0.000 1.707 92 c CB -0.685 41.750 42.510 -0.124 0.000 2.501 92 c HN 0.488 nan 8.230 nan 0.000 0.598 93 P HA 0.297 nan 4.420 nan 0.000 0.268 93 P C -0.401 176.677 177.300 -0.369 0.000 1.204 93 P CA 0.234 63.173 63.100 -0.268 0.000 0.768 93 P CB 0.433 32.002 31.700 -0.219 0.000 0.842 94 V N -0.145 119.452 119.914 -0.528 0.000 2.962 94 V HA 0.637 4.755 4.120 -0.005 0.000 0.313 94 V C 0.683 176.500 176.094 -0.463 0.000 1.099 94 V CA -0.343 61.614 62.300 -0.572 0.000 0.971 94 V CB 1.950 33.218 31.823 -0.925 0.000 1.028 94 V HN 0.492 nan 8.190 nan 0.000 0.430 95 S N 1.117 116.585 115.700 -0.386 0.000 2.512 95 S HA 0.702 5.169 4.470 -0.005 0.000 0.216 95 S C 0.739 175.264 174.600 -0.125 0.000 1.006 95 S CA 0.354 58.450 58.200 -0.174 0.000 0.915 95 S CB 0.259 63.374 63.200 -0.142 0.000 0.824 95 S HN 2.026 nan 8.310 nan 0.000 0.497 96 G N -0.296 108.210 108.800 -0.489 0.000 2.495 96 G HA2 0.481 4.439 3.960 -0.005 0.000 0.294 96 G HA3 0.481 4.439 3.960 -0.005 0.000 0.294 96 G C -2.420 172.006 174.900 -0.790 0.000 1.397 96 G CA -1.089 43.741 45.100 -0.450 0.000 0.790 96 G HN 0.255 nan 8.290 nan 0.000 0.486 97 W N 0.154 121.431 121.300 -0.038 0.000 2.683 97 W HA 0.704 5.361 4.660 -0.005 0.000 0.329 97 W C 0.152 176.773 176.519 0.170 0.000 1.037 97 W CA -0.671 56.694 57.345 0.035 0.000 1.232 97 W CB 2.398 31.923 29.460 0.108 0.000 1.390 97 W HN 0.783 nan 8.180 nan 0.000 0.465 98 A N 4.327 127.333 122.820 0.311 0.000 2.305 98 A HA 0.643 4.961 4.320 -0.005 0.000 0.322 98 A C -0.657 177.041 177.584 0.189 0.000 1.187 98 A CA -0.869 51.307 52.037 0.231 0.000 0.825 98 A CB 0.671 19.727 19.000 0.093 0.000 1.164 98 A HN 0.834 nan 8.150 nan 0.000 0.498 99 I N 2.306 122.862 120.570 -0.023 0.000 2.618 99 I HA 0.061 4.228 4.170 -0.005 0.000 0.284 99 I C 0.383 176.310 176.117 -0.316 0.000 1.146 99 I CA 0.414 61.335 61.300 -0.632 0.000 1.425 99 I CB 0.525 37.909 38.000 -1.028 0.000 1.383 99 I HN 0.860 nan 8.210 nan 0.000 0.562 100 Y N 6.444 126.426 120.300 -0.529 0.000 2.609 100 Y HA 0.246 4.793 4.550 -0.004 0.000 0.281 100 Y C 0.698 176.462 175.900 -0.226 0.000 1.132 100 Y CA 0.525 58.475 58.100 -0.249 0.000 1.264 100 Y CB 0.251 38.647 38.460 -0.107 0.000 1.325 100 Y HN 0.659 nan 8.280 nan 0.000 0.514 101 S N 0.043 115.547 115.700 -0.326 0.000 2.570 101 S HA 0.580 5.047 4.470 -0.005 0.000 0.270 101 S C -1.434 173.007 174.600 -0.264 0.000 1.149 101 S CA -0.961 57.049 58.200 -0.317 0.000 0.837 101 S CB 2.857 65.880 63.200 -0.296 0.000 1.124 101 S HN 0.173 nan 8.310 nan 0.000 0.465 102 K N 0.581 120.873 120.400 -0.179 0.000 2.565 102 K HA 0.343 4.660 4.320 -0.005 0.000 0.251 102 K C -1.076 175.486 176.600 -0.064 0.000 0.956 102 K CA -0.415 55.814 56.287 -0.097 0.000 0.809 102 K CB 1.377 33.842 32.500 -0.058 0.000 1.267 102 K HN 0.767 nan 8.250 nan 0.000 0.438 103 D N 2.209 122.581 120.400 -0.046 0.000 2.366 103 D HA -0.012 4.625 4.640 -0.005 0.000 0.205 103 D C -0.139 176.145 176.300 -0.027 0.000 1.022 103 D CA 0.086 54.053 54.000 -0.055 0.000 0.868 103 D CB 0.097 40.846 40.800 -0.085 0.000 0.953 103 D HN 0.614 nan 8.370 nan 0.000 0.514 104 N N 0.022 118.727 118.700 0.008 0.000 2.708 104 N HA -0.190 4.547 4.740 -0.005 0.000 0.249 104 N C 0.533 176.053 175.510 0.017 0.000 1.097 104 N CA 0.864 53.933 53.050 0.032 0.000 0.710 104 N CB -1.553 36.954 38.487 0.033 0.000 1.032 104 N HN 0.178 nan 8.380 nan 0.000 0.551 105 S N -0.419 115.277 115.700 -0.006 0.000 2.359 105 S HA -0.108 4.359 4.470 -0.005 0.000 0.224 105 S C 2.072 176.671 174.600 -0.002 0.000 1.035 105 S CA 1.558 59.735 58.200 -0.039 0.000 1.018 105 S CB 0.104 63.255 63.200 -0.083 0.000 0.876 105 S HN 0.335 nan 8.310 nan 0.000 0.448 106 V N 1.774 121.720 119.914 0.053 0.000 2.358 106 V HA -0.126 3.991 4.120 -0.005 0.000 0.246 106 V C 2.408 178.636 176.094 0.223 0.000 1.047 106 V CA 1.526 63.899 62.300 0.122 0.000 1.035 106 V CB -0.657 31.260 31.823 0.156 0.000 0.658 106 V HN 0.340 nan 8.190 nan 0.000 0.452 107 R N -0.092 120.508 120.500 0.166 0.000 2.083 107 R HA -0.107 4.230 4.340 -0.005 0.000 0.237 107 R C 2.247 178.575 176.300 0.046 0.000 1.137 107 R CA 1.813 57.995 56.100 0.137 0.000 0.951 107 R CB -0.429 29.930 30.300 0.098 0.000 0.851 107 R HN 0.430 nan 8.270 nan 0.000 0.434 108 I N -0.264 120.315 120.570 0.016 0.000 2.315 108 I HA -0.123 4.045 4.170 -0.005 0.000 0.248 108 I C 2.368 178.448 176.117 -0.062 0.000 1.117 108 I CA 1.224 62.506 61.300 -0.031 0.000 1.404 108 I CB -0.448 37.530 38.000 -0.037 0.000 1.071 108 I HN 0.313 nan 8.210 nan 0.000 0.419 109 G N -0.401 108.372 108.800 -0.044 0.000 2.535 109 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 109 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 109 G C 1.692 176.522 174.900 -0.116 0.000 1.122 109 G CA 0.883 45.938 45.100 -0.076 0.000 0.769 109 G HN 0.367 nan 8.290 nan 0.000 0.549 110 S N -0.297 115.280 115.700 -0.205 0.000 2.383 110 S HA -0.106 4.361 4.470 -0.005 0.000 0.229 110 S C 2.105 176.489 174.600 -0.360 0.000 1.030 110 S CA 2.100 59.946 58.200 -0.590 0.000 1.002 110 S CB -0.137 62.658 63.200 -0.676 0.000 0.829 110 S HN 0.580 nan 8.310 nan 0.000 0.467 111 K N -0.757 119.515 120.400 -0.214 0.000 2.380 111 K HA 0.252 4.569 4.320 -0.005 0.000 0.200 111 K C 1.084 177.617 176.600 -0.112 0.000 1.201 111 K CA 0.494 56.691 56.287 -0.150 0.000 0.916 111 K CB -0.118 32.312 32.500 -0.117 0.000 1.187 111 K HN 0.313 nan 8.250 nan 0.000 0.498 112 G N 1.046 109.784 108.800 -0.102 0.000 2.667 112 G HA2 0.042 4.000 3.960 -0.005 0.000 0.250 112 G HA3 0.042 4.000 3.960 -0.005 0.000 0.250 112 G C -0.856 173.975 174.900 -0.116 0.000 1.212 112 G CA -0.355 44.695 45.100 -0.083 0.000 0.874 112 G HN 0.264 nan 8.290 nan 0.000 0.561 113 D N 0.348 120.676 120.400 -0.120 0.000 2.468 113 D HA 0.331 4.968 4.640 -0.005 0.000 0.218 113 D C -0.231 175.838 176.300 -0.384 0.000 1.155 113 D CA 0.187 54.042 54.000 -0.241 0.000 0.924 113 D CB 1.187 41.837 40.800 -0.249 0.000 1.029 113 D HN -0.007 nan 8.370 nan 0.000 0.515 114 V N 2.991 122.706 119.914 -0.331 0.000 2.540 114 V HA 0.310 4.427 4.120 -0.005 0.000 0.302 114 V C 0.146 176.057 176.094 -0.306 0.000 1.035 114 V CA -0.980 61.121 62.300 -0.332 0.000 0.873 114 V CB 1.348 33.048 31.823 -0.204 0.000 0.992 114 V HN 0.221 nan 8.190 nan 0.000 0.428 115 F N 2.776 122.597 119.950 -0.216 0.000 2.563 115 F HA 0.152 4.676 4.527 -0.004 0.000 0.363 115 F C 0.735 176.433 175.800 -0.169 0.000 1.123 115 F CA 0.110 58.008 58.000 -0.170 0.000 1.307 115 F CB 0.501 39.414 39.000 -0.144 0.000 1.115 115 F HN 0.173 nan 8.300 nan 0.000 0.592 116 V N 5.786 125.768 119.914 0.114 0.000 2.479 116 V HA 0.197 4.314 4.120 -0.005 0.000 0.281 116 V C 0.267 176.406 176.094 0.075 0.000 1.031 116 V CA -0.044 62.283 62.300 0.045 0.000 1.038 116 V CB -0.129 31.726 31.823 0.054 0.000 0.981 116 V HN 0.591 nan 8.190 nan 0.000 0.478 117 I N 3.317 123.906 120.570 0.031 0.000 3.074 117 I HA 0.852 5.019 4.170 -0.005 0.000 0.310 117 I C -0.526 175.616 176.117 0.042 0.000 1.153 117 I CA -1.046 60.273 61.300 0.033 0.000 0.993 117 I CB 2.565 40.519 38.000 -0.076 0.000 1.237 117 I HN 0.422 nan 8.210 nan 0.000 0.443 118 R N 1.369 121.908 120.500 0.065 0.000 2.766 118 R HA 0.366 4.703 4.340 -0.005 0.000 0.270 118 R C -1.182 175.166 176.300 0.079 0.000 1.035 118 R CA -0.888 55.236 56.100 0.040 0.000 0.911 118 R CB 1.692 31.994 30.300 0.004 0.000 1.243 118 R HN 0.858 nan 8.270 nan 0.000 0.460 119 E N 0.073 120.313 120.200 0.067 0.000 2.271 119 E HA -0.143 4.204 4.350 -0.005 0.000 0.223 119 E C -2.497 174.199 176.600 0.160 0.000 1.223 119 E CA 0.448 56.968 56.400 0.201 0.000 0.704 119 E CB -1.158 28.701 29.700 0.266 0.000 1.194 119 E HN 0.273 nan 8.360 nan 0.000 0.375 120 P HA 0.335 nan 4.420 nan 0.000 0.274 120 P C -0.340 176.564 177.300 -0.660 0.000 1.231 120 P CA -0.183 62.791 63.100 -0.209 0.000 0.790 120 P CB 0.493 32.068 31.700 -0.208 0.000 0.951 121 F N -0.694 118.834 119.950 -0.704 0.000 2.693 121 F HA 0.653 5.178 4.527 -0.004 0.000 0.309 121 F C -1.471 174.028 175.800 -0.501 0.000 1.129 121 F CA -1.401 55.941 58.000 -1.097 0.000 0.948 121 F CB 0.752 39.503 39.000 -0.415 0.000 1.315 121 F HN 0.048 nan 8.300 nan 0.000 0.447 122 I N 1.945 122.327 120.570 -0.313 0.000 2.460 122 I HA 0.646 4.813 4.170 -0.005 0.000 0.298 122 I C -0.329 175.847 176.117 0.097 0.000 0.989 122 I CA -0.733 60.403 61.300 -0.272 0.000 1.173 122 I CB 1.955 39.445 38.000 -0.851 0.000 1.338 122 I HN 0.744 nan 8.210 nan 0.000 0.456 123 S N 3.851 119.692 115.700 0.234 0.000 2.541 123 S HA 0.614 5.081 4.470 -0.005 0.000 0.271 123 S C -1.261 173.682 174.600 0.571 0.000 1.133 123 S CA -0.448 58.044 58.200 0.487 0.000 0.876 123 S CB 1.244 64.810 63.200 0.611 0.000 1.105 123 S HN 0.676 nan 8.310 nan 0.000 0.470 124 c N 2.718 121.608 118.600 0.484 0.000 2.529 124 c HA 0.928 5.495 4.570 -0.005 0.000 0.329 124 c C 0.757 174.897 174.090 0.082 0.000 1.194 124 c CA -0.648 55.886 56.329 0.341 0.000 1.779 124 c CB 1.203 43.886 42.510 0.288 0.000 2.322 124 c HN 0.973 nan 8.230 nan 0.000 0.500 125 S N 1.117 116.749 115.700 -0.112 0.000 2.748 125 S HA 0.568 5.035 4.470 -0.005 0.000 0.299 125 S C -2.449 171.985 174.600 -0.278 0.000 1.119 125 S CA -0.912 56.944 58.200 -0.574 0.000 0.997 125 S CB 0.587 63.164 63.200 -1.039 0.000 1.223 125 S HN 0.484 nan 8.310 nan 0.000 0.541 126 P HA 0.212 nan 4.420 nan 0.000 0.234 126 P C 0.628 177.877 177.300 -0.084 0.000 1.167 126 P CA 0.649 63.674 63.100 -0.126 0.000 0.763 126 P CB -0.034 31.608 31.700 -0.096 0.000 0.835 127 L N -1.710 119.449 121.223 -0.108 0.000 2.624 127 L HA 0.265 4.603 4.340 -0.005 0.000 0.222 127 L C 1.035 177.910 176.870 0.008 0.000 1.046 127 L CA 0.157 54.973 54.840 -0.040 0.000 0.872 127 L CB 0.234 42.269 42.059 -0.040 0.000 1.190 127 L HN 0.016 nan 8.230 nan 0.000 0.487 128 E N -1.445 118.771 120.200 0.026 0.000 2.445 128 E HA 0.417 4.764 4.350 -0.005 0.000 0.279 128 E C -1.668 175.025 176.600 0.156 0.000 1.018 128 E CA -0.922 55.531 56.400 0.088 0.000 0.816 128 E CB 1.998 31.748 29.700 0.083 0.000 1.356 128 E HN -0.160 nan 8.360 nan 0.000 0.462 129 c N 0.739 119.435 118.600 0.160 0.000 2.417 129 c HA 0.666 5.233 4.570 -0.005 0.000 0.324 129 c C -0.363 173.776 174.090 0.081 0.000 1.240 129 c CA -0.511 55.930 56.329 0.187 0.000 1.632 129 c CB 0.468 43.117 42.510 0.233 0.000 2.241 129 c HN 0.570 nan 8.230 nan 0.000 0.499 130 R N 1.115 121.651 120.500 0.060 0.000 2.750 130 R HA 0.611 4.948 4.340 -0.005 0.000 0.281 130 R C -0.919 175.223 176.300 -0.263 0.000 0.972 130 R CA -0.464 55.527 56.100 -0.183 0.000 0.912 130 R CB 1.840 31.880 30.300 -0.434 0.000 1.187 130 R HN 0.618 nan 8.270 nan 0.000 0.464 131 T N 2.901 117.246 114.554 -0.348 0.000 2.744 131 T HA 0.371 4.718 4.350 -0.005 0.000 0.291 131 T C -0.561 173.834 174.700 -0.509 0.000 0.957 131 T CA -0.139 61.765 62.100 -0.328 0.000 1.002 131 T CB 0.089 68.844 68.868 -0.188 0.000 0.919 131 T HN 0.168 nan 8.240 nan 0.000 0.468 132 F N 3.732 123.242 119.950 -0.733 0.000 2.399 132 F HA 0.747 5.271 4.527 -0.004 0.000 0.328 132 F C 0.069 175.452 175.800 -0.695 0.000 1.084 132 F CA -1.076 56.332 58.000 -0.988 0.000 1.053 132 F CB 1.024 39.066 39.000 -1.598 0.000 1.209 132 F HN 0.570 nan 8.300 nan 0.000 0.502 133 F N -0.665 119.082 119.950 -0.338 0.000 2.719 133 F HA 0.616 5.140 4.527 -0.005 0.000 0.309 133 F C -2.212 173.511 175.800 -0.129 0.000 1.138 133 F CA -1.562 56.312 58.000 -0.210 0.000 0.943 133 F CB 0.972 39.847 39.000 -0.208 0.000 1.304 133 F HN 0.150 nan 8.300 nan 0.000 0.445 134 L N 2.958 124.277 121.223 0.159 0.000 2.265 134 L HA 0.500 4.838 4.340 -0.005 0.000 0.289 134 L C 0.397 177.347 176.870 0.133 0.000 1.033 134 L CA -0.663 54.234 54.840 0.094 0.000 0.814 134 L CB 1.634 43.768 42.059 0.125 0.000 1.203 134 L HN 0.962 nan 8.230 nan 0.000 0.423 135 T N -0.634 113.952 114.554 0.053 0.000 2.816 135 T HA 0.168 4.515 4.350 -0.005 0.000 0.282 135 T C 0.542 175.277 174.700 0.057 0.000 0.993 135 T CA -0.635 61.466 62.100 0.001 0.000 0.994 135 T CB 1.461 70.151 68.868 -0.297 0.000 1.025 135 T HN 0.495 nan 8.240 nan 0.000 0.529 136 Q N -0.013 119.840 119.800 0.087 0.000 2.198 136 Q HA 0.231 4.568 4.340 -0.005 0.000 0.209 136 Q C 1.346 177.429 176.000 0.138 0.000 0.848 136 Q CA 0.475 56.357 55.803 0.132 0.000 0.974 136 Q CB 0.552 29.369 28.738 0.131 0.000 1.115 136 Q HN 1.238 nan 8.270 nan 0.000 0.494 137 G N 1.275 110.138 108.800 0.105 0.000 2.249 137 G HA2 -0.196 3.762 3.960 -0.005 0.000 0.273 137 G HA3 -0.196 3.762 3.960 -0.005 0.000 0.273 137 G C 0.063 175.022 174.900 0.099 0.000 1.036 137 G CA 0.491 45.656 45.100 0.109 0.000 0.824 137 G HN 0.581 nan 8.290 nan 0.000 0.504 138 A N -1.093 121.828 122.820 0.168 0.000 2.606 138 A HA 0.859 5.176 4.320 -0.005 0.000 0.293 138 A C -0.452 177.207 177.584 0.124 0.000 1.082 138 A CA -0.744 51.360 52.037 0.112 0.000 0.685 138 A CB 1.239 20.299 19.000 0.099 0.000 1.284 138 A HN 0.786 nan 8.150 nan 0.000 0.408 139 L N 1.018 122.248 121.223 0.010 0.000 2.334 139 L HA 0.499 4.837 4.340 -0.005 0.000 0.272 139 L C -0.268 176.530 176.870 -0.120 0.000 1.020 139 L CA -0.819 53.967 54.840 -0.090 0.000 0.812 139 L CB 1.393 43.352 42.059 -0.168 0.000 1.264 139 L HN 0.660 nan 8.230 nan 0.000 0.439 140 L N 2.360 123.469 121.223 -0.189 0.000 2.483 140 L HA 0.017 4.355 4.340 -0.005 0.000 0.276 140 L C 0.939 177.684 176.870 -0.208 0.000 1.213 140 L CA 0.292 54.953 54.840 -0.297 0.000 0.843 140 L CB -0.076 41.806 42.059 -0.294 0.000 1.107 140 L HN 0.750 nan 8.230 nan 0.000 0.487 141 N N 0.666 119.228 118.700 -0.229 0.000 2.782 141 N HA -0.208 4.529 4.740 -0.005 0.000 0.251 141 N C -0.678 174.799 175.510 -0.055 0.000 1.101 141 N CA 1.176 54.181 53.050 -0.076 0.000 0.764 141 N CB -0.823 37.622 38.487 -0.069 0.000 1.122 141 N HN 0.825 nan 8.380 nan 0.000 0.561 142 D N -0.681 119.684 120.400 -0.058 0.000 2.419 142 D HA 0.348 4.986 4.640 -0.005 0.000 0.234 142 D C 1.301 177.603 176.300 0.003 0.000 1.014 142 D CA -0.450 53.546 54.000 -0.007 0.000 0.919 142 D CB 0.942 41.758 40.800 0.026 0.000 1.366 142 D HN 0.158 nan 8.370 nan 0.000 0.490 143 K N 0.807 121.190 120.400 -0.029 0.000 2.209 143 K HA -0.192 4.125 4.320 -0.005 0.000 0.204 143 K C 0.784 177.297 176.600 -0.145 0.000 1.048 143 K CA 1.353 57.578 56.287 -0.103 0.000 0.940 143 K CB -0.290 32.098 32.500 -0.186 0.000 0.729 143 K HN 0.473 nan 8.250 nan 0.000 0.451 144 H N 0.946 120.006 119.070 -0.016 0.000 2.559 144 H HA 0.022 4.575 4.556 -0.005 0.000 0.273 144 H C 1.815 177.142 175.328 -0.003 0.000 1.000 144 H CA 1.147 57.178 56.048 -0.028 0.000 1.195 144 H CB 0.257 29.986 29.762 -0.056 0.000 1.368 144 H HN 0.485 nan 8.280 nan 0.000 0.592 145 S N -0.317 115.441 115.700 0.096 0.000 2.607 145 S HA -0.084 4.383 4.470 -0.005 0.000 0.224 145 S C 1.006 175.694 174.600 0.146 0.000 0.969 145 S CA -0.303 57.958 58.200 0.101 0.000 0.927 145 S CB -0.235 62.978 63.200 0.021 0.000 0.772 145 S HN 0.250 nan 8.310 nan 0.000 0.533 146 N N 2.377 121.137 118.700 0.100 0.000 2.454 146 N HA 0.273 5.010 4.740 -0.005 0.000 0.260 146 N C 1.092 176.649 175.510 0.079 0.000 1.218 146 N CA 1.444 54.546 53.050 0.086 0.000 0.904 146 N CB 0.087 38.593 38.487 0.031 0.000 1.065 146 N HN 0.496 nan 8.380 nan 0.000 0.462 147 G N 2.282 111.123 108.800 0.068 0.000 2.198 147 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.260 147 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.260 147 G C 0.721 175.660 174.900 0.065 0.000 1.025 147 G CA 0.891 46.021 45.100 0.050 0.000 0.769 147 G HN 0.808 nan 8.290 nan 0.000 0.507 148 T N -1.800 112.809 114.554 0.092 0.000 3.215 148 T HA 0.280 4.627 4.350 -0.005 0.000 0.254 148 T C 2.115 176.853 174.700 0.065 0.000 1.149 148 T CA 0.680 62.840 62.100 0.100 0.000 1.042 148 T CB 0.195 69.148 68.868 0.141 0.000 0.966 148 T HN 0.589 nan 8.240 nan 0.000 0.534 149 I N 0.189 120.777 120.570 0.029 0.000 2.756 149 I HA 0.073 4.240 4.170 -0.005 0.000 0.262 149 I C 1.058 177.177 176.117 0.003 0.000 1.225 149 I CA 0.368 61.665 61.300 -0.004 0.000 1.472 149 I CB -0.069 37.911 38.000 -0.035 0.000 1.094 149 I HN 0.152 nan 8.210 nan 0.000 0.454 150 K N 1.177 121.588 120.400 0.017 0.000 2.401 150 K HA -0.051 4.266 4.320 -0.005 0.000 0.278 150 K C 0.508 177.115 176.600 0.012 0.000 1.018 150 K CA -0.008 56.283 56.287 0.007 0.000 0.981 150 K CB 0.775 33.285 32.500 0.016 0.000 0.933 150 K HN 0.092 nan 8.250 nan 0.000 0.477 151 D N 3.361 123.751 120.400 -0.017 0.000 2.183 151 D HA -0.011 4.626 4.640 -0.005 0.000 0.205 151 D C 0.028 176.315 176.300 -0.022 0.000 0.962 151 D CA 1.130 55.128 54.000 -0.003 0.000 0.849 151 D CB 0.312 41.105 40.800 -0.011 0.000 0.978 151 D HN 0.451 nan 8.370 nan 0.000 0.488 152 R N -0.086 120.322 120.500 -0.154 0.000 2.599 152 R HA 0.581 4.918 4.340 -0.005 0.000 0.295 152 R C -0.463 175.724 176.300 -0.189 0.000 0.963 152 R CA -0.461 55.440 56.100 -0.332 0.000 0.883 152 R CB 2.370 32.104 30.300 -0.943 0.000 1.171 152 R HN 0.007 nan 8.270 nan 0.000 0.450 153 S N 0.548 116.215 115.700 -0.055 0.000 2.595 153 S HA 0.324 4.791 4.470 -0.005 0.000 0.270 153 S C -2.565 172.024 174.600 -0.017 0.000 1.145 153 S CA -1.048 57.121 58.200 -0.051 0.000 0.825 153 S CB 1.898 65.120 63.200 0.037 0.000 1.107 153 S HN 0.412 nan 8.310 nan 0.000 0.461 154 P HA 0.106 nan 4.420 nan 0.000 0.242 154 P C 0.273 177.428 177.300 -0.242 0.000 1.197 154 P CA 0.656 63.600 63.100 -0.259 0.000 0.765 154 P CB -0.397 31.068 31.700 -0.393 0.000 0.936 155 Y N -0.267 120.099 120.300 0.108 0.000 2.497 155 Y HA 0.203 4.750 4.550 -0.004 0.000 0.265 155 Y C 1.493 177.444 175.900 0.086 0.000 1.111 155 Y CA -0.489 57.661 58.100 0.083 0.000 1.288 155 Y CB -0.530 37.972 38.460 0.070 0.000 1.082 155 Y HN -0.206 nan 8.280 nan 0.000 0.536 156 R N 1.629 122.259 120.500 0.217 0.000 2.537 156 R HA 0.272 4.609 4.340 -0.005 0.000 0.280 156 R C 0.090 176.452 176.300 0.103 0.000 1.058 156 R CA 0.477 56.676 56.100 0.166 0.000 1.057 156 R CB 0.246 30.669 30.300 0.205 0.000 0.973 156 R HN 0.167 nan 8.270 nan 0.000 0.438 157 T N -0.229 114.348 114.554 0.038 0.000 2.900 157 T HA 0.363 4.711 4.350 -0.005 0.000 0.295 157 T C -0.631 173.964 174.700 -0.174 0.000 1.044 157 T CA -1.031 61.052 62.100 -0.029 0.000 0.995 157 T CB 1.505 70.433 68.868 0.100 0.000 1.072 157 T HN 0.307 nan 8.240 nan 0.000 0.473 158 L N 3.022 124.071 121.223 -0.289 0.000 2.290 158 L HA 0.685 5.022 4.340 -0.005 0.000 0.284 158 L C -0.591 175.920 176.870 -0.598 0.000 1.078 158 L CA -0.023 54.595 54.840 -0.371 0.000 0.815 158 L CB 0.029 41.925 42.059 -0.273 0.000 1.162 158 L HN 0.813 nan 8.230 nan 0.000 0.435 159 M N 3.325 122.431 119.600 -0.824 0.000 2.704 159 M HA 0.650 5.127 4.480 -0.005 0.000 0.284 159 M C -0.585 174.888 176.300 -1.377 0.000 1.275 159 M CA -0.722 53.998 55.300 -0.967 0.000 0.811 159 M CB 2.486 34.601 32.600 -0.808 0.000 1.741 159 M HN 0.646 nan 8.290 nan 0.000 0.458 160 S N 0.094 115.163 115.700 -1.052 0.000 2.556 160 S HA 0.896 5.364 4.470 -0.005 0.000 0.271 160 S C -0.954 173.358 174.600 -0.479 0.000 1.135 160 S CA -0.814 56.754 58.200 -1.052 0.000 0.858 160 S CB 1.753 63.956 63.200 -1.662 0.000 1.114 160 S HN 1.110 nan 8.310 nan 0.000 0.468 161 C N -1.266 117.856 119.300 -0.298 0.000 3.291 161 C HA 0.877 5.334 4.460 -0.005 0.000 0.316 161 C C -3.192 171.682 174.990 -0.192 0.000 1.391 161 C CA -2.094 56.837 59.018 -0.145 0.000 1.394 161 C CB 0.557 28.314 27.740 0.029 0.000 1.744 161 C HN 0.672 nan 8.230 nan 0.000 0.461 162 P HA 0.173 nan 4.420 nan 0.000 0.267 162 P C 0.041 177.265 177.300 -0.127 0.000 1.200 162 P CA 0.153 63.182 63.100 -0.119 0.000 0.772 162 P CB 0.310 31.961 31.700 -0.082 0.000 0.855 163 I N 1.904 122.396 120.570 -0.129 0.000 2.775 163 I HA 0.076 4.243 4.170 -0.005 0.000 0.290 163 I C 1.383 177.402 176.117 -0.163 0.000 1.203 163 I CA 1.532 62.741 61.300 -0.151 0.000 1.433 163 I CB -0.245 37.667 38.000 -0.147 0.000 1.354 163 I HN 0.755 nan 8.210 nan 0.000 0.579 164 G N 5.005 113.710 108.800 -0.158 0.000 2.225 164 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.254 164 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.254 164 G C 0.115 174.947 174.900 -0.114 0.000 0.988 164 G CA 0.041 45.052 45.100 -0.148 0.000 0.625 164 G HN 0.659 nan 8.290 nan 0.000 0.527 165 E N 0.335 120.470 120.200 -0.109 0.000 2.283 165 E HA 0.499 4.846 4.350 -0.005 0.000 0.271 165 E C 0.838 177.373 176.600 -0.109 0.000 1.031 165 E CA -0.332 56.013 56.400 -0.092 0.000 0.868 165 E CB 2.234 31.888 29.700 -0.076 0.000 1.094 165 E HN 0.712 nan 8.360 nan 0.000 0.401 166 V N 0.106 119.958 119.914 -0.104 0.000 2.715 166 V HA 0.194 4.312 4.120 -0.005 0.000 0.299 166 V C -2.172 173.820 176.094 -0.170 0.000 1.054 166 V CA -1.752 60.464 62.300 -0.139 0.000 1.077 166 V CB 0.234 31.986 31.823 -0.120 0.000 0.972 166 V HN 0.544 nan 8.190 nan 0.000 0.484 167 P HA 0.217 nan 4.420 nan 0.000 0.271 167 P C -0.076 177.144 177.300 -0.133 0.000 1.380 167 P CA 0.373 63.278 63.100 -0.325 0.000 0.992 167 P CB 1.167 32.247 31.700 -1.034 0.000 1.230 168 S N 3.622 119.251 115.700 -0.118 0.000 4.400 168 S HA 0.233 4.700 4.470 -0.005 0.000 0.209 168 S C 0.417 174.778 174.600 -0.399 0.000 1.056 168 S CA -0.142 57.803 58.200 -0.426 0.000 1.814 168 S CB -0.564 62.432 63.200 -0.339 0.000 0.808 168 S HN 0.263 nan 8.310 nan 0.000 0.749 169 Y N 2.221 122.479 120.300 -0.071 0.000 4.758 169 Y HA -0.234 4.313 4.550 -0.004 0.000 0.235 169 Y C 1.238 177.127 175.900 -0.019 0.000 0.956 169 Y CA 1.578 59.652 58.100 -0.043 0.000 2.043 169 Y CB -2.097 36.321 38.460 -0.069 0.000 1.508 169 Y HN 0.714 nan 8.280 nan 0.000 0.525 170 N N -2.034 116.722 118.700 0.094 0.000 2.143 170 N HA 0.145 4.882 4.740 -0.005 0.000 0.229 170 N C -0.557 174.986 175.510 0.055 0.000 1.294 170 N CA 0.346 53.432 53.050 0.060 0.000 0.883 170 N CB 0.336 38.840 38.487 0.030 0.000 1.148 170 N HN 0.074 nan 8.380 nan 0.000 0.511 171 S N 0.677 116.443 115.700 0.109 0.000 2.475 171 S HA 0.387 4.854 4.470 -0.005 0.000 0.298 171 S C -0.363 174.264 174.600 0.044 0.000 1.119 171 S CA -0.753 57.521 58.200 0.123 0.000 1.085 171 S CB 2.203 65.621 63.200 0.362 0.000 1.028 171 S HN 0.282 nan 8.310 nan 0.000 0.489 172 R N 1.890 122.340 120.500 -0.083 0.000 2.297 172 R HA 0.340 4.677 4.340 -0.005 0.000 0.308 172 R C -0.895 175.333 176.300 -0.119 0.000 1.029 172 R CA -0.547 55.496 56.100 -0.094 0.000 0.929 172 R CB 0.428 30.620 30.300 -0.180 0.000 1.046 172 R HN 0.596 nan 8.270 nan 0.000 0.461 173 F N 3.979 123.843 119.950 -0.142 0.000 2.484 173 F HA 0.103 4.627 4.527 -0.005 0.000 0.360 173 F C 0.553 176.259 175.800 -0.156 0.000 1.101 173 F CA 0.316 58.224 58.000 -0.153 0.000 1.251 173 F CB 1.003 39.947 39.000 -0.092 0.000 1.132 173 F HN 0.664 nan 8.300 nan 0.000 0.570 174 E N 2.463 122.037 120.200 -1.042 0.000 2.279 174 E HA 0.151 4.499 4.350 -0.005 0.000 0.199 174 E C -0.136 175.940 176.600 -0.873 0.000 0.893 174 E CA 0.335 56.311 56.400 -0.707 0.000 0.978 174 E CB 0.488 29.929 29.700 -0.431 0.000 0.964 174 E HN 0.462 nan 8.360 nan 0.000 0.486 175 S N -0.395 114.593 115.700 -1.188 0.000 2.578 175 S HA 0.318 4.785 4.470 -0.005 0.000 0.272 175 S C -1.490 172.880 174.600 -0.383 0.000 1.145 175 S CA -0.641 57.199 58.200 -0.600 0.000 0.835 175 S CB 1.430 64.455 63.200 -0.292 0.000 1.104 175 S HN -0.094 nan 8.310 nan 0.000 0.458 176 V N 2.537 122.444 119.914 -0.012 0.000 2.455 176 V HA 0.767 4.884 4.120 -0.005 0.000 0.273 176 V C 0.475 176.506 176.094 -0.105 0.000 1.045 176 V CA 0.568 62.890 62.300 0.037 0.000 0.976 176 V CB 0.122 32.002 31.823 0.096 0.000 0.993 176 V HN 1.099 nan 8.190 nan 0.000 0.475 177 A N 5.469 128.220 122.820 -0.114 0.000 2.582 177 A HA 0.594 4.911 4.320 -0.005 0.000 0.297 177 A C -0.329 177.207 177.584 -0.080 0.000 1.059 177 A CA -0.707 51.195 52.037 -0.225 0.000 0.705 177 A CB 1.067 19.939 19.000 -0.214 0.000 1.279 177 A HN 0.974 nan 8.150 nan 0.000 0.404 178 W N 1.101 122.404 121.300 0.006 0.000 3.008 178 W HA 0.529 5.186 4.660 -0.005 0.000 0.355 178 W C 0.028 176.571 176.519 0.041 0.000 1.095 178 W CA 0.366 57.725 57.345 0.023 0.000 1.738 178 W CB 0.184 29.653 29.460 0.016 0.000 1.091 178 W HN 0.825 nan 8.180 nan 0.000 0.574 179 S N 0.819 116.545 115.700 0.042 0.000 2.543 179 S HA 0.728 5.196 4.470 -0.005 0.000 0.271 179 S C -1.037 173.531 174.600 -0.052 0.000 1.148 179 S CA -0.063 58.192 58.200 0.091 0.000 0.914 179 S CB 1.462 64.753 63.200 0.152 0.000 1.096 179 S HN 0.349 nan 8.310 nan 0.000 0.471 180 A N 2.146 124.975 122.820 0.016 0.000 2.599 180 A HA 0.941 5.258 4.320 -0.005 0.000 0.290 180 A C -0.683 176.859 177.584 -0.070 0.000 1.101 180 A CA -0.503 51.523 52.037 -0.019 0.000 0.674 180 A CB 1.424 20.446 19.000 0.036 0.000 1.277 180 A HN 1.236 nan 8.150 nan 0.000 0.419 181 S N -1.301 114.342 115.700 -0.095 0.000 2.596 181 S HA 0.908 5.375 4.470 -0.005 0.000 0.270 181 S C -1.229 173.313 174.600 -0.098 0.000 1.155 181 S CA 0.310 58.383 58.200 -0.211 0.000 0.827 181 S CB 1.646 64.755 63.200 -0.152 0.000 1.130 181 S HN 2.584 nan 8.310 nan 0.000 0.467 182 A N 0.727 123.484 122.820 -0.104 0.000 2.605 182 A HA 0.824 5.141 4.320 -0.005 0.000 0.294 182 A C -0.782 176.853 177.584 0.085 0.000 1.062 182 A CA -0.210 51.762 52.037 -0.108 0.000 0.682 182 A CB 0.425 19.020 19.000 -0.675 0.000 1.278 182 A HN 2.236 nan 8.150 nan 0.000 0.410 183 c N -0.051 118.707 118.600 0.264 0.000 3.303 183 c HA 0.802 5.369 4.570 -0.005 0.000 0.340 183 c C -1.042 173.210 174.090 0.269 0.000 1.274 183 c CA -0.734 55.802 56.329 0.345 0.000 1.234 183 c CB 0.965 43.609 42.510 0.223 0.000 1.532 183 c HN 1.172 nan 8.230 nan 0.000 0.483 184 H N 1.580 120.594 119.070 -0.093 0.000 2.481 184 H HA 0.375 4.928 4.556 -0.005 0.000 0.333 184 H C -0.179 175.055 175.328 -0.157 0.000 1.066 184 H CA 0.360 56.161 56.048 -0.412 0.000 1.209 184 H CB 2.047 31.187 29.762 -1.037 0.000 1.445 184 H HN 0.955 nan 8.280 nan 0.000 0.488 185 D N 2.408 122.711 120.400 -0.162 0.000 2.340 185 D HA 0.096 4.733 4.640 -0.005 0.000 0.220 185 D C 1.416 177.753 176.300 0.061 0.000 1.039 185 D CA 0.647 54.650 54.000 0.005 0.000 0.866 185 D CB 0.350 41.169 40.800 0.030 0.000 0.913 185 D HN 0.886 nan 8.370 nan 0.000 0.523 186 G N 0.079 108.997 108.800 0.196 0.000 2.259 186 G HA2 -0.250 3.708 3.960 -0.005 0.000 0.217 186 G HA3 -0.250 3.708 3.960 -0.005 0.000 0.217 186 G C 0.790 175.798 174.900 0.180 0.000 1.001 186 G CA 0.287 45.502 45.100 0.191 0.000 0.627 186 G HN 0.286 nan 8.290 nan 0.000 0.501 187 I N 0.277 120.862 120.570 0.026 0.000 3.345 187 I HA 0.298 4.465 4.170 -0.005 0.000 0.258 187 I C 1.000 176.988 176.117 -0.215 0.000 1.134 187 I CA 0.888 62.183 61.300 -0.009 0.000 1.457 187 I CB -0.875 37.141 38.000 0.026 0.000 1.425 187 I HN 0.251 nan 8.210 nan 0.000 0.461 188 N N -1.609 116.712 118.700 -0.632 0.000 2.571 188 N HA 0.319 5.056 4.740 -0.005 0.000 0.273 188 N C -1.636 173.207 175.510 -1.111 0.000 1.340 188 N CA -0.603 51.936 53.050 -0.852 0.000 0.789 188 N CB 1.606 39.486 38.487 -1.011 0.000 1.514 188 N HN -0.058 nan 8.380 nan 0.000 0.499 189 W N 1.248 122.229 121.300 -0.532 0.000 2.272 189 W HA 0.413 5.070 4.660 -0.004 0.000 0.318 189 W C -0.429 175.996 176.519 -0.156 0.000 1.255 189 W CA -0.360 56.859 57.345 -0.210 0.000 1.200 189 W CB 0.523 30.004 29.460 0.035 0.000 1.170 189 W HN 0.194 nan 8.180 nan 0.000 0.549 190 L N 4.913 126.297 121.223 0.269 0.000 2.296 190 L HA 0.652 4.989 4.340 -0.005 0.000 0.286 190 L C 0.066 177.036 176.870 0.166 0.000 1.023 190 L CA -0.165 54.813 54.840 0.229 0.000 0.812 190 L CB 1.090 43.265 42.059 0.193 0.000 1.223 190 L HN 0.389 nan 8.230 nan 0.000 0.421 191 T N 3.032 117.637 114.554 0.086 0.000 2.863 191 T HA 0.730 5.077 4.350 -0.005 0.000 0.285 191 T C -0.351 174.327 174.700 -0.038 0.000 1.009 191 T CA -0.540 61.556 62.100 -0.005 0.000 0.989 191 T CB 1.162 70.005 68.868 -0.041 0.000 1.004 191 T HN 0.487 nan 8.240 nan 0.000 0.455 192 I N 2.060 122.588 120.570 -0.070 0.000 2.410 192 I HA 0.599 4.766 4.170 -0.005 0.000 0.286 192 I C 0.375 176.417 176.117 -0.125 0.000 1.009 192 I CA -0.874 60.366 61.300 -0.100 0.000 1.111 192 I CB 1.883 39.818 38.000 -0.109 0.000 1.262 192 I HN 0.982 nan 8.210 nan 0.000 0.443 193 G N 7.366 116.074 108.800 -0.153 0.000 2.626 193 G HA2 0.714 4.671 3.960 -0.005 0.000 0.304 193 G HA3 0.714 4.671 3.960 -0.005 0.000 0.304 193 G C -0.829 173.907 174.900 -0.274 0.000 1.385 193 G CA -0.380 44.601 45.100 -0.198 0.000 0.957 193 G HN 0.465 nan 8.290 nan 0.000 0.504 194 I N 1.976 122.302 120.570 -0.408 0.000 2.336 194 I HA 0.524 4.691 4.170 -0.005 0.000 0.292 194 I C 0.409 175.895 176.117 -1.052 0.000 0.991 194 I CA -0.271 60.652 61.300 -0.628 0.000 1.227 194 I CB 1.800 39.385 38.000 -0.692 0.000 1.366 194 I HN 0.464 nan 8.210 nan 0.000 0.466 195 S N 3.450 118.695 115.700 -0.759 0.000 2.794 195 S HA 0.959 5.426 4.470 -0.005 0.000 0.299 195 S C -0.343 174.189 174.600 -0.114 0.000 1.179 195 S CA 0.190 58.010 58.200 -0.634 0.000 0.838 195 S CB 1.738 64.774 63.200 -0.273 0.000 1.206 195 S HN 1.164 nan 8.310 nan 0.000 0.523 196 G N 1.306 110.224 108.800 0.196 0.000 2.631 196 G HA2 -0.003 3.955 3.960 -0.005 0.000 0.504 196 G HA3 -0.003 3.955 3.960 -0.005 0.000 0.504 196 G C -3.269 171.827 174.900 0.328 0.000 1.306 196 G CA -0.424 44.799 45.100 0.205 0.000 0.897 196 G HN 0.692 nan 8.290 nan 0.000 0.520 197 P HA 0.333 nan 4.420 nan 0.000 0.274 197 P C 0.032 177.395 177.300 0.105 0.000 1.237 197 P CA -0.136 63.023 63.100 0.099 0.000 0.793 197 P CB 0.712 32.440 31.700 0.046 0.000 0.977 198 D N 0.718 121.116 120.400 -0.002 0.000 2.221 198 D HA -0.150 4.487 4.640 -0.005 0.000 0.204 198 D C 1.286 177.583 176.300 -0.005 0.000 0.982 198 D CA 1.436 55.413 54.000 -0.040 0.000 0.857 198 D CB -0.449 40.283 40.800 -0.113 0.000 0.934 198 D HN 0.513 nan 8.370 nan 0.000 0.475 199 N N -0.592 118.106 118.700 -0.003 0.000 2.270 199 N HA 0.108 4.845 4.740 -0.005 0.000 0.198 199 N C 0.692 176.204 175.510 0.003 0.000 1.117 199 N CA 0.271 53.314 53.050 -0.012 0.000 0.845 199 N CB 0.589 39.066 38.487 -0.017 0.000 0.980 199 N HN 0.059 nan 8.380 nan 0.000 0.486 200 G N -1.019 107.799 108.800 0.031 0.000 5.515 200 G HA2 0.481 4.439 3.960 -0.005 0.000 0.198 200 G HA3 0.481 4.439 3.960 -0.005 0.000 0.198 200 G C -0.372 174.564 174.900 0.059 0.000 0.858 200 G CA -0.074 45.047 45.100 0.035 0.000 0.634 200 G HN 0.475 nan 8.290 nan 0.000 0.290 201 A N -0.043 122.834 122.820 0.095 0.000 2.466 201 A HA 0.665 4.982 4.320 -0.005 0.000 0.238 201 A C 0.014 177.604 177.584 0.011 0.000 1.074 201 A CA 0.137 52.241 52.037 0.112 0.000 0.774 201 A CB 0.984 20.133 19.000 0.249 0.000 1.015 201 A HN 0.868 nan 8.150 nan 0.000 0.498 202 V N 1.382 121.265 119.914 -0.052 0.000 2.531 202 V HA 0.561 4.678 4.120 -0.005 0.000 0.301 202 V C 0.439 176.448 176.094 -0.140 0.000 1.034 202 V CA -0.281 61.979 62.300 -0.067 0.000 0.865 202 V CB 1.437 33.235 31.823 -0.041 0.000 0.995 202 V HN 1.210 nan 8.190 nan 0.000 0.424 203 A N 4.945 127.688 122.820 -0.129 0.000 2.309 203 A HA 0.677 4.994 4.320 -0.005 0.000 0.290 203 A C -0.353 177.150 177.584 -0.134 0.000 1.206 203 A CA -0.266 51.670 52.037 -0.167 0.000 0.850 203 A CB 0.549 19.443 19.000 -0.176 0.000 1.118 203 A HN 0.697 nan 8.150 nan 0.000 0.523 204 V N 4.636 124.470 119.914 -0.133 0.000 2.350 204 V HA 0.255 4.372 4.120 -0.005 0.000 0.276 204 V C -0.384 175.658 176.094 -0.087 0.000 1.028 204 V CA -0.303 61.941 62.300 -0.093 0.000 0.860 204 V CB 0.865 32.643 31.823 -0.075 0.000 0.990 204 V HN 0.723 nan 8.190 nan 0.000 0.453 205 L N 6.297 127.478 121.223 -0.070 0.000 2.289 205 L HA 0.522 4.860 4.340 -0.005 0.000 0.285 205 L C 0.207 177.073 176.870 -0.006 0.000 1.049 205 L CA 0.241 55.051 54.840 -0.051 0.000 0.804 205 L CB 1.033 43.053 42.059 -0.064 0.000 1.195 205 L HN 0.523 nan 8.230 nan 0.000 0.428 206 K N 2.707 123.120 120.400 0.022 0.000 2.324 206 K HA 0.459 4.777 4.320 -0.005 0.000 0.253 206 K C -1.685 175.005 176.600 0.149 0.000 0.932 206 K CA -0.823 55.502 56.287 0.065 0.000 0.799 206 K CB 2.373 34.892 32.500 0.032 0.000 1.154 206 K HN 0.334 nan 8.250 nan 0.000 0.425 207 Y N 2.736 123.040 120.300 0.007 0.000 2.326 207 Y HA 0.160 4.708 4.550 -0.004 0.000 0.331 207 Y C 0.002 175.922 175.900 0.032 0.000 0.962 207 Y CA -0.839 57.269 58.100 0.013 0.000 1.167 207 Y CB 0.911 39.363 38.460 -0.014 0.000 1.148 207 Y HN 0.828 nan 8.280 nan 0.000 0.463 208 N N 4.050 122.592 118.700 -0.263 0.000 2.735 208 N HA -0.202 4.535 4.740 -0.005 0.000 0.248 208 N C 0.789 176.291 175.510 -0.013 0.000 1.083 208 N CA 1.873 54.831 53.050 -0.154 0.000 0.703 208 N CB -1.165 37.188 38.487 -0.225 0.000 1.005 208 N HN 1.466 nan 8.380 nan 0.000 0.550 209 G N -2.039 106.775 108.800 0.023 0.000 2.179 209 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.260 209 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.260 209 G C 0.026 174.956 174.900 0.050 0.000 0.977 209 G CA 0.457 45.580 45.100 0.038 0.000 0.641 209 G HN 0.450 nan 8.290 nan 0.000 0.533 210 I N 1.585 122.189 120.570 0.057 0.000 2.377 210 I HA 0.411 4.578 4.170 -0.005 0.000 0.293 210 I C 1.144 177.300 176.117 0.065 0.000 0.987 210 I CA -1.595 59.741 61.300 0.061 0.000 1.185 210 I CB 1.270 39.310 38.000 0.066 0.000 1.341 210 I HN 0.015 nan 8.210 nan 0.000 0.455 211 I N 5.972 126.569 120.570 0.045 0.000 2.668 211 I HA -0.066 4.102 4.170 -0.005 0.000 0.285 211 I C 1.295 177.430 176.117 0.030 0.000 1.168 211 I CA 0.558 61.876 61.300 0.031 0.000 1.424 211 I CB 0.501 38.511 38.000 0.018 0.000 1.377 211 I HN 0.732 nan 8.210 nan 0.000 0.560 212 T N -0.274 114.294 114.554 0.022 0.000 2.958 212 T HA 0.251 4.599 4.350 -0.005 0.000 0.256 212 T C 0.115 174.803 174.700 -0.019 0.000 0.983 212 T CA -0.254 61.851 62.100 0.008 0.000 0.924 212 T CB 0.559 69.436 68.868 0.014 0.000 1.136 212 T HN 0.569 nan 8.240 nan 0.000 0.506 213 D N 0.572 120.957 120.400 -0.025 0.000 2.742 213 D HA 0.422 5.059 4.640 -0.005 0.000 0.262 213 D C -1.494 174.778 176.300 -0.047 0.000 1.240 213 D CA -0.056 53.920 54.000 -0.038 0.000 0.752 213 D CB 1.927 42.694 40.800 -0.054 0.000 1.290 213 D HN 0.309 nan 8.370 nan 0.000 0.420 214 T N -1.025 113.501 114.554 -0.046 0.000 2.896 214 T HA 0.720 5.067 4.350 -0.005 0.000 0.297 214 T C -0.975 173.696 174.700 -0.050 0.000 1.108 214 T CA -0.793 61.275 62.100 -0.053 0.000 1.004 214 T CB 1.586 70.433 68.868 -0.035 0.000 1.159 214 T HN 0.366 nan 8.240 nan 0.000 0.499 215 I N 1.222 121.758 120.570 -0.057 0.000 2.571 215 I HA 0.561 4.728 4.170 -0.005 0.000 0.289 215 I C -1.180 174.959 176.117 0.037 0.000 1.115 215 I CA -0.773 60.520 61.300 -0.013 0.000 1.045 215 I CB 2.019 39.970 38.000 -0.082 0.000 1.238 215 I HN 0.947 nan 8.210 nan 0.000 0.424 216 K N 4.399 124.857 120.400 0.096 0.000 2.123 216 K HA 0.361 4.678 4.320 -0.005 0.000 0.259 216 K C -0.063 176.652 176.600 0.191 0.000 0.960 216 K CA -0.380 55.968 56.287 0.101 0.000 0.872 216 K CB 1.526 34.071 32.500 0.074 0.000 1.079 216 K HN 0.647 nan 8.250 nan 0.000 0.440 217 S N 2.856 118.614 115.700 0.096 0.000 2.642 217 S HA -0.104 4.363 4.470 -0.005 0.000 0.308 217 S C 0.444 175.104 174.600 0.100 0.000 1.255 217 S CA 0.342 58.541 58.200 -0.001 0.000 1.057 217 S CB 0.068 63.229 63.200 -0.065 0.000 0.785 217 S HN 0.697 nan 8.310 nan 0.000 0.500 218 W N 5.227 126.541 121.300 0.024 0.000 3.103 218 W HA 0.503 5.160 4.660 -0.005 0.000 0.325 218 W C 1.220 177.736 176.519 -0.004 0.000 1.170 218 W CA -0.559 56.792 57.345 0.010 0.000 1.712 218 W CB 0.210 29.677 29.460 0.012 0.000 1.068 218 W HN 0.465 nan 8.180 nan 0.000 0.592 219 R N 1.072 121.338 120.500 -0.390 0.000 2.476 219 R HA 0.083 4.420 4.340 -0.005 0.000 0.276 219 R C 0.028 176.221 176.300 -0.178 0.000 0.941 219 R CA 0.108 56.053 56.100 -0.258 0.000 1.088 219 R CB -0.734 29.338 30.300 -0.379 0.000 1.216 219 R HN 0.130 nan 8.270 nan 0.000 0.533 220 N N 1.708 120.312 118.700 -0.162 0.000 2.735 220 N HA -0.208 4.530 4.740 -0.005 0.000 0.248 220 N C -0.575 174.875 175.510 -0.100 0.000 1.083 220 N CA 0.844 53.838 53.050 -0.093 0.000 0.703 220 N CB -1.421 37.036 38.487 -0.050 0.000 1.005 220 N HN 0.222 nan 8.380 nan 0.000 0.550 221 N N 0.670 119.285 118.700 -0.142 0.000 2.716 221 N HA 0.287 5.025 4.740 -0.005 0.000 0.245 221 N C -0.437 175.012 175.510 -0.102 0.000 1.495 221 N CA -0.364 52.617 53.050 -0.116 0.000 0.759 221 N CB -0.180 38.233 38.487 -0.125 0.000 1.261 221 N HN 0.294 nan 8.380 nan 0.000 0.515 222 I N 0.509 121.050 120.570 -0.049 0.000 7.141 222 I HA -0.317 3.850 4.170 -0.005 0.000 0.126 222 I C -0.190 175.965 176.117 0.064 0.000 1.833 222 I CA -0.044 61.274 61.300 0.029 0.000 2.047 222 I CB -0.762 37.218 38.000 -0.035 0.000 3.597 222 I HN 0.300 nan 8.210 nan 0.000 0.172 223 L N 6.639 127.894 121.223 0.053 0.000 2.540 223 L HA 0.262 4.599 4.340 -0.005 0.000 0.276 223 L C 0.839 177.788 176.870 0.131 0.000 1.212 223 L CA 0.923 55.747 54.840 -0.025 0.000 0.893 223 L CB 0.197 42.220 42.059 -0.061 0.000 1.138 223 L HN 0.547 nan 8.230 nan 0.000 0.491 224 R N 2.479 123.037 120.500 0.096 0.000 2.710 224 R HA 0.686 5.024 4.340 -0.005 0.000 0.270 224 R C -0.922 175.451 176.300 0.123 0.000 1.021 224 R CA -0.776 55.419 56.100 0.158 0.000 0.889 224 R CB 1.440 31.874 30.300 0.224 0.000 1.243 224 R HN 0.557 nan 8.270 nan 0.000 0.464 225 T N -1.054 113.564 114.554 0.106 0.000 2.573 225 T HA 0.176 4.523 4.350 -0.005 0.000 0.259 225 T C 0.633 175.386 174.700 0.088 0.000 0.886 225 T CA -0.377 61.775 62.100 0.087 0.000 1.110 225 T CB 1.496 70.378 68.868 0.023 0.000 1.421 225 T HN 0.658 nan 8.240 nan 0.000 0.523 226 Q N 0.115 119.943 119.800 0.046 0.000 2.084 226 Q HA -0.047 4.290 4.340 -0.005 0.000 0.202 226 Q C -0.073 175.950 176.000 0.039 0.000 0.978 226 Q CA 1.398 57.224 55.803 0.038 0.000 0.844 226 Q CB 0.018 28.751 28.738 -0.008 0.000 0.898 226 Q HN 0.630 nan 8.270 nan 0.000 0.426 227 E N -0.262 119.918 120.200 -0.033 0.000 2.791 227 E HA -0.174 4.173 4.350 -0.005 0.000 0.271 227 E C -0.392 176.103 176.600 -0.175 0.000 1.044 227 E CA 1.160 57.567 56.400 0.012 0.000 0.814 227 E CB -2.255 27.625 29.700 0.300 0.000 1.400 227 E HN 0.473 nan 8.360 nan 0.000 0.423 228 S N -1.537 113.828 115.700 -0.559 0.000 2.727 228 S HA 0.484 4.951 4.470 -0.005 0.000 0.278 228 S C -0.334 173.839 174.600 -0.711 0.000 1.186 228 S CA -0.685 57.136 58.200 -0.633 0.000 0.836 228 S CB 1.879 65.236 63.200 0.261 0.000 1.186 228 S HN 0.230 nan 8.310 nan 0.000 0.499 229 E N 0.130 120.255 120.200 -0.126 0.000 2.373 229 E HA 0.412 4.760 4.350 -0.005 0.000 0.267 229 E C 0.431 177.092 176.600 0.102 0.000 1.032 229 E CA -0.903 55.544 56.400 0.079 0.000 0.889 229 E CB 0.078 29.994 29.700 0.361 0.000 0.984 229 E HN 0.796 nan 8.360 nan 0.000 0.425 230 c N 1.932 120.593 118.600 0.102 0.000 2.633 230 c HA 0.749 5.317 4.570 -0.005 0.000 0.345 230 c C 0.577 174.799 174.090 0.219 0.000 1.384 230 c CA -0.505 55.917 56.329 0.156 0.000 2.418 230 c CB -0.111 42.477 42.510 0.131 0.000 2.425 230 c HN 0.821 nan 8.230 nan 0.000 0.705 231 A N -0.349 122.627 122.820 0.260 0.000 2.342 231 A HA 0.682 4.999 4.320 -0.005 0.000 0.323 231 A C -0.662 177.122 177.584 0.332 0.000 1.125 231 A CA -0.324 51.875 52.037 0.270 0.000 0.785 231 A CB 0.499 19.625 19.000 0.210 0.000 1.221 231 A HN 1.047 nan 8.150 nan 0.000 0.463 232 c N 1.643 120.401 118.600 0.264 0.000 2.417 232 c HA 0.762 5.330 4.570 -0.005 0.000 0.324 232 c C -0.205 174.028 174.090 0.237 0.000 1.240 232 c CA -0.469 56.010 56.329 0.249 0.000 1.632 232 c CB 0.861 43.465 42.510 0.157 0.000 2.241 232 c HN 0.643 nan 8.230 nan 0.000 0.499 233 V N 3.582 123.671 119.914 0.293 0.000 2.569 233 V HA 0.424 4.541 4.120 -0.005 0.000 0.301 233 V C 0.056 176.261 176.094 0.186 0.000 1.044 233 V CA -0.414 62.018 62.300 0.220 0.000 0.874 233 V CB 1.595 33.544 31.823 0.210 0.000 1.002 233 V HN 0.978 nan 8.190 nan 0.000 0.424 234 N N 3.814 122.584 118.700 0.116 0.000 2.714 234 N HA -0.203 4.534 4.740 -0.005 0.000 0.252 234 N C 1.058 176.609 175.510 0.069 0.000 1.014 234 N CA 1.961 55.062 53.050 0.085 0.000 0.735 234 N CB -0.915 37.621 38.487 0.080 0.000 0.924 234 N HN 1.745 nan 8.380 nan 0.000 0.540 235 G N -2.460 106.375 108.800 0.057 0.000 2.199 235 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.254 235 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.254 235 G C 0.018 174.901 174.900 -0.028 0.000 0.982 235 G CA 0.405 45.516 45.100 0.018 0.000 0.632 235 G HN 0.776 nan 8.290 nan 0.000 0.529 236 S N -0.404 115.288 115.700 -0.014 0.000 2.472 236 S HA 0.681 5.148 4.470 -0.005 0.000 0.303 236 S C 0.019 174.473 174.600 -0.243 0.000 1.099 236 S CA -0.323 57.767 58.200 -0.185 0.000 1.077 236 S CB 2.184 65.253 63.200 -0.219 0.000 1.031 236 S HN 0.586 nan 8.310 nan 0.000 0.487 237 c N 2.798 121.160 118.600 -0.396 0.000 2.493 237 c HA 0.773 5.340 4.570 -0.005 0.000 0.326 237 c C -0.796 173.030 174.090 -0.439 0.000 1.200 237 c CA -0.795 55.406 56.329 -0.212 0.000 1.739 237 c CB -0.066 42.422 42.510 -0.036 0.000 2.300 237 c HN 0.818 nan 8.230 nan 0.000 0.500 238 F N 0.727 120.773 119.950 0.159 0.000 2.551 238 F HA 0.699 5.224 4.527 -0.005 0.000 0.316 238 F C 0.411 176.340 175.800 0.216 0.000 1.089 238 F CA -0.371 57.763 58.000 0.222 0.000 0.915 238 F CB 2.046 41.282 39.000 0.394 0.000 1.186 238 F HN 0.521 nan 8.300 nan 0.000 0.456 239 T N 1.316 116.091 114.554 0.369 0.000 2.816 239 T HA 0.780 5.127 4.350 -0.005 0.000 0.299 239 T C -1.882 172.994 174.700 0.293 0.000 1.230 239 T CA -0.511 61.757 62.100 0.280 0.000 1.007 239 T CB 1.625 70.586 68.868 0.155 0.000 1.289 239 T HN 0.344 nan 8.240 nan 0.000 0.508 240 V N 3.336 123.393 119.914 0.239 0.000 2.604 240 V HA 0.660 4.777 4.120 -0.005 0.000 0.305 240 V C -0.357 175.893 176.094 0.260 0.000 1.043 240 V CA -0.700 61.729 62.300 0.215 0.000 0.888 240 V CB 1.738 33.636 31.823 0.123 0.000 0.995 240 V HN 0.843 nan 8.190 nan 0.000 0.429 241 M N 2.567 122.393 119.600 0.378 0.000 2.591 241 M HA 0.605 5.082 4.480 -0.005 0.000 0.306 241 M C -0.751 175.805 176.300 0.427 0.000 1.190 241 M CA -0.423 55.111 55.300 0.391 0.000 0.889 241 M CB 2.774 35.669 32.600 0.492 0.000 1.728 241 M HN 0.572 nan 8.290 nan 0.000 0.458 242 T N 0.356 115.079 114.554 0.282 0.000 2.876 242 T HA 0.520 4.867 4.350 -0.005 0.000 0.289 242 T C -1.488 173.167 174.700 -0.075 0.000 1.014 242 T CA -0.612 61.612 62.100 0.208 0.000 0.986 242 T CB 1.819 70.823 68.868 0.226 0.000 1.021 242 T HN 0.524 nan 8.240 nan 0.000 0.458 243 D N 0.239 120.470 120.400 -0.281 0.000 2.964 243 D HA 0.644 5.282 4.640 -0.005 0.000 0.234 243 D C 0.026 176.116 176.300 -0.351 0.000 1.223 243 D CA 0.433 54.118 54.000 -0.526 0.000 0.889 243 D CB 1.759 41.754 40.800 -1.342 0.000 1.609 243 D HN 0.965 nan 8.370 nan 0.000 0.523 244 G N 2.723 111.384 108.800 -0.232 0.000 2.331 244 G HA2 0.006 3.964 3.960 -0.005 0.000 0.402 244 G HA3 0.006 3.964 3.960 -0.005 0.000 0.402 244 G C -2.927 171.927 174.900 -0.078 0.000 1.275 244 G CA -1.023 43.980 45.100 -0.161 0.000 1.003 244 G HN 0.414 nan 8.290 nan 0.000 0.500 245 P HA 0.239 nan 4.420 nan 0.000 0.267 245 P C 0.895 178.226 177.300 0.052 0.000 1.200 245 P CA 0.652 63.712 63.100 -0.067 0.000 0.772 245 P CB 0.888 32.488 31.700 -0.167 0.000 0.855 246 S N 0.128 115.847 115.700 0.031 0.000 2.556 246 S HA 0.017 4.484 4.470 -0.005 0.000 0.216 246 S C 0.757 175.298 174.600 -0.100 0.000 0.970 246 S CA -0.085 58.181 58.200 0.110 0.000 0.912 246 S CB -0.718 62.545 63.200 0.106 0.000 0.790 246 S HN 0.537 nan 8.310 nan 0.000 0.504 247 N N 0.606 119.181 118.700 -0.209 0.000 2.365 247 N HA 0.414 5.151 4.740 -0.005 0.000 0.257 247 N C 0.175 175.342 175.510 -0.572 0.000 1.287 247 N CA 0.072 52.963 53.050 -0.264 0.000 0.882 247 N CB 0.605 39.018 38.487 -0.124 0.000 1.250 247 N HN 0.420 nan 8.380 nan 0.000 0.507 248 G N -0.424 107.800 108.800 -0.961 0.000 2.489 248 G HA2 0.288 4.245 3.960 -0.005 0.000 0.305 248 G HA3 0.288 4.245 3.960 -0.005 0.000 0.305 248 G C -1.851 172.180 174.900 -1.448 0.000 1.311 248 G CA -0.809 43.270 45.100 -1.701 0.000 0.813 248 G HN 0.210 nan 8.290 nan 0.000 0.480 249 Q N 0.029 118.949 119.800 -1.466 0.000 2.263 249 Q HA 0.537 4.874 4.340 -0.005 0.000 0.289 249 Q C 0.247 176.126 176.000 -0.201 0.000 1.061 249 Q CA 1.174 56.653 55.803 -0.541 0.000 0.927 249 Q CB 0.619 29.218 28.738 -0.231 0.000 1.154 249 Q HN 1.100 nan 8.270 nan 0.000 0.378 250 A N 3.041 125.847 122.820 -0.023 0.000 2.548 250 A HA 0.816 5.133 4.320 -0.005 0.000 0.262 250 A C -0.987 176.198 177.584 -0.665 0.000 1.271 250 A CA -0.328 51.572 52.037 -0.228 0.000 0.839 250 A CB 1.682 20.645 19.000 -0.062 0.000 1.381 250 A HN 0.646 nan 8.150 nan 0.000 0.468 251 S N -1.015 114.299 115.700 -0.645 0.000 2.473 251 S HA 0.718 5.186 4.470 -0.005 0.000 0.307 251 S C -1.901 172.428 174.600 -0.451 0.000 1.094 251 S CA -0.351 57.534 58.200 -0.526 0.000 1.070 251 S CB 0.268 63.523 63.200 0.092 0.000 1.019 251 S HN 0.459 nan 8.310 nan 0.000 0.480 252 Y N 2.512 122.908 120.300 0.160 0.000 2.361 252 Y HA 0.596 5.144 4.550 -0.005 0.000 0.337 252 Y C 0.132 175.985 175.900 -0.078 0.000 0.965 252 Y CA -0.990 57.150 58.100 0.066 0.000 1.091 252 Y CB 1.394 39.796 38.460 -0.097 0.000 1.182 252 Y HN 0.428 nan 8.280 nan 0.000 0.450 253 K N 3.816 124.252 120.400 0.059 0.000 2.371 253 K HA 0.676 4.993 4.320 -0.005 0.000 0.251 253 K C -1.199 175.157 176.600 -0.406 0.000 0.934 253 K CA -0.726 55.355 56.287 -0.344 0.000 0.798 253 K CB 2.644 34.733 32.500 -0.685 0.000 1.204 253 K HN 0.608 nan 8.250 nan 0.000 0.427 254 I N 2.560 122.758 120.570 -0.620 0.000 2.437 254 I HA 0.395 4.562 4.170 -0.005 0.000 0.298 254 I C -0.713 175.013 176.117 -0.653 0.000 0.984 254 I CA -0.723 60.252 61.300 -0.542 0.000 1.214 254 I CB 0.700 38.246 38.000 -0.758 0.000 1.365 254 I HN 0.347 nan 8.210 nan 0.000 0.469 255 F N 3.952 123.824 119.950 -0.131 0.000 2.520 255 F HA 0.549 5.074 4.527 -0.004 0.000 0.322 255 F C 0.167 175.943 175.800 -0.039 0.000 1.103 255 F CA -0.719 57.229 58.000 -0.086 0.000 0.926 255 F CB 1.711 40.667 39.000 -0.073 0.000 1.154 255 F HN 0.340 nan 8.300 nan 0.000 0.453 256 R N 3.995 124.535 120.500 0.066 0.000 2.338 256 R HA 0.751 5.089 4.340 -0.005 0.000 0.317 256 R C -1.637 174.547 176.300 -0.193 0.000 0.968 256 R CA -0.363 55.620 56.100 -0.194 0.000 0.849 256 R CB 0.788 31.037 30.300 -0.085 0.000 1.128 256 R HN 0.778 nan 8.270 nan 0.000 0.448 257 I N 3.437 123.816 120.570 -0.319 0.000 2.498 257 I HA 0.301 4.469 4.170 -0.005 0.000 0.290 257 I C -0.625 175.340 176.117 -0.253 0.000 1.032 257 I CA -0.650 60.523 61.300 -0.212 0.000 1.073 257 I CB 2.292 40.201 38.000 -0.151 0.000 1.251 257 I HN 0.552 nan 8.210 nan 0.000 0.426 258 E N 6.046 126.113 120.200 -0.222 0.000 2.218 258 E HA 0.353 4.700 4.350 -0.005 0.000 0.263 258 E C -0.941 175.446 176.600 -0.355 0.000 0.879 258 E CA -0.895 55.358 56.400 -0.245 0.000 0.762 258 E CB 1.614 31.207 29.700 -0.178 0.000 1.166 258 E HN 0.394 nan 8.360 nan 0.000 0.415 259 K N 1.584 121.630 120.400 -0.590 0.000 3.077 259 K HA -0.290 4.027 4.320 -0.005 0.000 0.264 259 K C 0.671 176.716 176.600 -0.924 0.000 1.008 259 K CA 0.601 56.126 56.287 -1.271 0.000 0.740 259 K CB -1.519 30.510 32.500 -0.784 0.000 1.273 259 K HN 1.105 nan 8.250 nan 0.000 0.477 260 G N -0.447 108.046 108.800 -0.511 0.000 2.179 260 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.260 260 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.260 260 G C -0.182 174.633 174.900 -0.141 0.000 0.977 260 G CA 0.561 45.555 45.100 -0.177 0.000 0.641 260 G HN 0.185 nan 8.290 nan 0.000 0.533 261 K N 0.462 120.756 120.400 -0.176 0.000 2.235 261 K HA 0.535 4.852 4.320 -0.005 0.000 0.266 261 K C 0.552 177.091 176.600 -0.102 0.000 0.980 261 K CA -0.881 55.334 56.287 -0.119 0.000 0.849 261 K CB 1.687 34.118 32.500 -0.115 0.000 1.098 261 K HN 0.283 nan 8.250 nan 0.000 0.445 262 I N 3.416 123.946 120.570 -0.066 0.000 2.505 262 I HA -0.098 4.069 4.170 -0.005 0.000 0.287 262 I C 1.601 177.702 176.117 -0.026 0.000 1.104 262 I CA -0.041 61.244 61.300 -0.025 0.000 1.387 262 I CB 0.392 38.411 38.000 0.030 0.000 1.404 262 I HN 0.395 nan 8.210 nan 0.000 0.528 263 V N 2.454 122.344 119.914 -0.039 0.000 3.621 263 V HA 0.322 4.439 4.120 -0.005 0.000 0.263 263 V C 0.497 176.575 176.094 -0.027 0.000 1.272 263 V CA 0.332 62.607 62.300 -0.041 0.000 1.080 263 V CB -0.252 31.537 31.823 -0.057 0.000 0.816 263 V HN 0.799 nan 8.190 nan 0.000 0.451 264 K N 0.565 120.954 120.400 -0.020 0.000 2.598 264 K HA 0.578 4.895 4.320 -0.005 0.000 0.271 264 K C -1.341 175.213 176.600 -0.076 0.000 0.947 264 K CA 0.368 56.632 56.287 -0.038 0.000 0.854 264 K CB 2.261 34.748 32.500 -0.023 0.000 1.401 264 K HN 0.475 nan 8.250 nan 0.000 0.415 265 S N 0.652 116.246 115.700 -0.176 0.000 2.579 265 S HA 0.761 5.228 4.470 -0.005 0.000 0.272 265 S C -1.636 172.738 174.600 -0.377 0.000 1.141 265 S CA -0.747 57.207 58.200 -0.410 0.000 0.843 265 S CB 2.051 64.864 63.200 -0.645 0.000 1.122 265 S HN 0.475 nan 8.310 nan 0.000 0.468 266 V N 0.726 120.355 119.914 -0.474 0.000 2.891 266 V HA 0.580 4.697 4.120 -0.005 0.000 0.304 266 V C -1.119 174.727 176.094 -0.414 0.000 1.171 266 V CA -0.533 61.564 62.300 -0.338 0.000 0.943 266 V CB 1.793 33.512 31.823 -0.173 0.000 1.037 266 V HN 1.149 nan 8.190 nan 0.000 0.427 267 E N 5.660 125.662 120.200 -0.329 0.000 2.259 267 E HA 0.417 4.764 4.350 -0.005 0.000 0.281 267 E C -0.325 176.131 176.600 -0.240 0.000 1.037 267 E CA -0.589 55.629 56.400 -0.304 0.000 0.854 267 E CB 1.103 30.654 29.700 -0.247 0.000 1.051 267 E HN 0.739 nan 8.360 nan 0.000 0.409 268 M N 4.044 123.446 119.600 -0.330 0.000 2.246 268 M HA 0.024 4.501 4.480 -0.005 0.000 0.350 268 M C 0.179 176.424 176.300 -0.092 0.000 1.406 268 M CA 0.048 55.082 55.300 -0.443 0.000 1.089 268 M CB 0.254 32.501 32.600 -0.589 0.000 1.782 268 M HN 0.376 nan 8.290 nan 0.000 0.457 269 N N 3.057 121.795 118.700 0.064 0.000 2.663 269 N HA 0.385 5.122 4.740 -0.005 0.000 0.250 269 N C -1.173 174.383 175.510 0.077 0.000 1.129 269 N CA -0.086 53.025 53.050 0.101 0.000 0.995 269 N CB 0.339 38.904 38.487 0.130 0.000 1.324 269 N HN 0.680 nan 8.380 nan 0.000 0.512 270 A N 4.132 127.022 122.820 0.118 0.000 3.258 270 A HA 0.363 4.680 4.320 -0.005 0.000 0.318 270 A C -2.548 175.273 177.584 0.396 0.000 0.990 270 A CA -1.130 50.971 52.037 0.107 0.000 0.885 270 A CB 0.302 19.337 19.000 0.057 0.000 1.090 270 A HN 0.443 nan 8.150 nan 0.000 0.479 271 P HA 0.102 nan 4.420 nan 0.000 0.268 271 P C 0.351 177.963 177.300 0.519 0.000 1.204 271 P CA 0.644 63.980 63.100 0.393 0.000 0.768 271 P CB 0.764 32.620 31.700 0.261 0.000 0.842 272 N N 0.134 119.177 118.700 0.571 0.000 2.965 272 N HA -0.207 4.530 4.740 -0.005 0.000 0.232 272 N C -0.968 174.796 175.510 0.423 0.000 0.913 272 N CA 1.197 54.502 53.050 0.425 0.000 0.981 272 N CB -1.868 36.715 38.487 0.159 0.000 1.077 272 N HN 0.369 nan 8.380 nan 0.000 0.589 273 Y N 0.412 120.994 120.300 0.470 0.000 2.403 273 Y HA 0.560 5.107 4.550 -0.005 0.000 0.323 273 Y C 0.756 176.961 175.900 0.509 0.000 1.226 273 Y CA -0.286 58.062 58.100 0.414 0.000 1.235 273 Y CB 1.174 39.818 38.460 0.306 0.000 1.248 273 Y HN 0.067 nan 8.280 nan 0.000 0.489 274 H N 2.140 121.345 119.070 0.224 0.000 2.782 274 H HA 0.309 4.862 4.556 -0.005 0.000 0.347 274 H C -1.982 173.145 175.328 -0.336 0.000 1.038 274 H CA -0.674 55.455 56.048 0.135 0.000 1.255 274 H CB 1.030 31.006 29.762 0.355 0.000 1.623 274 H HN 0.677 nan 8.280 nan 0.000 0.525 275 Y N 2.875 122.704 120.300 -0.785 0.000 2.331 275 Y HA 0.324 4.871 4.550 -0.005 0.000 0.334 275 Y C -0.047 175.682 175.900 -0.286 0.000 0.960 275 Y CA -0.511 57.284 58.100 -0.508 0.000 1.130 275 Y CB 1.764 39.846 38.460 -0.630 0.000 1.164 275 Y HN 0.518 nan 8.280 nan 0.000 0.458 276 E N 1.579 121.788 120.200 0.015 0.000 2.383 276 E HA 0.296 4.643 4.350 -0.005 0.000 0.275 276 E C -0.996 175.658 176.600 0.090 0.000 0.918 276 E CA -1.095 55.352 56.400 0.078 0.000 0.764 276 E CB 2.099 31.863 29.700 0.107 0.000 1.252 276 E HN 0.626 nan 8.360 nan 0.000 0.449 277 E N 0.023 120.286 120.200 0.105 0.000 2.228 277 E HA -0.223 4.124 4.350 -0.005 0.000 0.213 277 E C -0.787 175.865 176.600 0.087 0.000 1.282 277 E CA 0.028 56.480 56.400 0.087 0.000 0.707 277 E CB -1.678 28.035 29.700 0.021 0.000 1.150 277 E HN 0.360 nan 8.360 nan 0.000 0.362 278 c N 1.147 119.818 118.600 0.119 0.000 2.653 278 c HA 0.153 4.720 4.570 -0.005 0.000 0.421 278 c C 1.224 175.398 174.090 0.141 0.000 1.334 278 c CA -0.214 56.200 56.329 0.142 0.000 1.885 278 c CB 0.477 43.088 42.510 0.170 0.000 2.645 278 c HN 0.368 nan 8.230 nan 0.000 0.601 279 S N 2.113 117.907 115.700 0.156 0.000 2.420 279 S HA 0.377 4.844 4.470 -0.005 0.000 0.313 279 S C -0.306 174.411 174.600 0.195 0.000 1.079 279 S CA -0.430 57.876 58.200 0.176 0.000 1.104 279 S CB 0.232 63.537 63.200 0.175 0.000 0.969 279 S HN 0.831 nan 8.310 nan 0.000 0.471 280 c N 3.952 122.667 118.600 0.193 0.000 2.411 280 c HA 0.847 5.414 4.570 -0.005 0.000 0.330 280 c C -0.462 173.756 174.090 0.214 0.000 1.224 280 c CA -1.001 55.406 56.329 0.131 0.000 1.770 280 c CB -0.294 42.297 42.510 0.135 0.000 2.297 280 c HN 0.934 nan 8.230 nan 0.000 0.507 281 Y N 0.618 120.977 120.300 0.098 0.000 2.597 281 Y HA 0.787 5.334 4.550 -0.005 0.000 0.340 281 Y C -3.266 172.655 175.900 0.035 0.000 1.097 281 Y CA -3.064 55.108 58.100 0.121 0.000 1.037 281 Y CB 0.588 39.175 38.460 0.210 0.000 1.305 281 Y HN 0.397 nan 8.280 nan 0.000 0.463 282 P HA 0.329 nan 4.420 nan 0.000 0.286 282 P C -1.371 176.025 177.300 0.160 0.000 1.261 282 P CA 0.003 63.149 63.100 0.076 0.000 0.821 282 P CB 1.388 33.153 31.700 0.108 0.000 1.013 283 D N 0.610 121.025 120.400 0.025 0.000 2.548 283 D HA 0.163 4.800 4.640 -0.005 0.000 0.214 283 D C -0.820 175.457 176.300 -0.037 0.000 1.345 283 D CA -0.156 53.866 54.000 0.036 0.000 0.945 283 D CB 0.287 41.144 40.800 0.094 0.000 1.499 283 D HN 0.273 nan 8.370 nan 0.000 0.579 284 S N 1.967 117.654 115.700 -0.021 0.000 3.628 284 S HA -0.195 4.273 4.470 -0.005 0.000 0.373 284 S C 0.847 175.422 174.600 -0.042 0.000 0.968 284 S CA 1.103 59.285 58.200 -0.030 0.000 1.215 284 S CB -1.510 61.667 63.200 -0.039 0.000 0.912 284 S HN 0.803 nan 8.310 nan 0.000 0.495 285 S N -1.584 114.096 115.700 -0.033 0.000 2.981 285 S HA -0.208 4.259 4.470 -0.005 0.000 0.274 285 S C 0.120 174.660 174.600 -0.101 0.000 1.297 285 S CA 1.932 60.110 58.200 -0.037 0.000 1.266 285 S CB -0.720 62.470 63.200 -0.016 0.000 1.542 285 S HN 0.906 nan 8.310 nan 0.000 0.674 286 E N -0.023 120.085 120.200 -0.154 0.000 2.320 286 E HA 0.619 4.966 4.350 -0.005 0.000 0.264 286 E C -0.571 175.791 176.600 -0.397 0.000 0.923 286 E CA -1.041 55.197 56.400 -0.272 0.000 0.796 286 E CB 1.071 30.641 29.700 -0.217 0.000 1.262 286 E HN 0.066 nan 8.360 nan 0.000 0.428 287 I N 1.452 121.612 120.570 -0.684 0.000 2.412 287 I HA 0.306 4.474 4.170 -0.005 0.000 0.296 287 I C -0.059 175.561 176.117 -0.829 0.000 0.987 287 I CA -0.436 60.362 61.300 -0.837 0.000 1.180 287 I CB 1.342 38.602 38.000 -1.234 0.000 1.340 287 I HN 0.404 nan 8.210 nan 0.000 0.455 288 T N 5.033 119.137 114.554 -0.749 0.000 2.824 288 T HA 0.473 4.821 4.350 -0.005 0.000 0.282 288 T C -0.615 173.819 174.700 -0.443 0.000 0.993 288 T CA -0.269 61.471 62.100 -0.601 0.000 0.967 288 T CB 1.181 69.592 68.868 -0.761 0.000 0.960 288 T HN 0.595 nan 8.240 nan 0.000 0.441 289 c N 3.267 121.840 118.600 -0.045 0.000 2.408 289 c HA 0.757 5.325 4.570 -0.005 0.000 0.321 289 c C -0.034 174.225 174.090 0.282 0.000 1.245 289 c CA -0.809 55.593 56.329 0.122 0.000 1.523 289 c CB 0.800 43.428 42.510 0.198 0.000 2.178 289 c HN 0.686 nan 8.230 nan 0.000 0.488 290 V N 2.763 122.832 119.914 0.259 0.000 2.448 290 V HA 0.612 4.729 4.120 -0.005 0.000 0.295 290 V C 0.083 176.280 176.094 0.170 0.000 1.025 290 V CA -0.135 62.321 62.300 0.260 0.000 0.859 290 V CB 1.138 33.113 31.823 0.254 0.000 0.988 290 V HN 1.145 nan 8.190 nan 0.000 0.431 291 c N 3.358 122.027 118.600 0.115 0.000 3.205 291 c HA 0.744 5.311 4.570 -0.005 0.000 0.372 291 c C 0.014 174.098 174.090 -0.009 0.000 1.892 291 c CA -1.031 55.343 56.329 0.074 0.000 1.516 291 c CB 1.903 44.504 42.510 0.152 0.000 2.371 291 c HN 0.916 nan 8.230 nan 0.000 0.468 292 R N 1.224 121.719 120.500 -0.009 0.000 2.439 292 R HA 0.382 4.719 4.340 -0.005 0.000 0.310 292 R C -1.662 174.667 176.300 0.048 0.000 0.955 292 R CA -0.033 56.072 56.100 0.008 0.000 0.853 292 R CB 0.899 31.211 30.300 0.020 0.000 1.171 292 R HN 0.832 nan 8.270 nan 0.000 0.449 293 D N 3.370 123.814 120.400 0.073 0.000 2.411 293 D HA 0.044 4.681 4.640 -0.005 0.000 0.225 293 D C -0.138 176.307 176.300 0.242 0.000 1.156 293 D CA -0.127 54.001 54.000 0.214 0.000 0.874 293 D CB 1.074 42.001 40.800 0.211 0.000 1.034 293 D HN 0.630 nan 8.370 nan 0.000 0.502 294 N N 3.200 122.125 118.700 0.375 0.000 2.336 294 N HA 0.021 4.759 4.740 -0.005 0.000 0.189 294 N C 0.751 176.254 175.510 -0.012 0.000 1.113 294 N CA -0.003 53.137 53.050 0.151 0.000 0.858 294 N CB 0.116 38.732 38.487 0.215 0.000 0.970 294 N HN 0.508 nan 8.380 nan 0.000 0.471 295 W N 0.826 121.888 121.300 -0.396 0.000 2.674 295 W HA 0.160 4.818 4.660 -0.005 0.000 0.298 295 W C 0.473 176.857 176.519 -0.224 0.000 1.115 295 W CA 1.592 58.637 57.345 -0.500 0.000 1.532 295 W CB -0.423 28.540 29.460 -0.829 0.000 1.142 295 W HN 0.290 nan 8.180 nan 0.000 0.528 296 H N -2.075 116.881 119.070 -0.191 0.000 3.411 296 H HA 0.483 5.036 4.556 -0.005 0.000 0.232 296 H C -0.186 174.941 175.328 -0.335 0.000 1.322 296 H CA -0.218 55.611 56.048 -0.364 0.000 1.077 296 H CB -0.406 28.926 29.762 -0.716 0.000 2.741 296 H HN 0.106 nan 8.280 nan 0.000 0.596 297 G N 0.568 109.364 108.800 -0.008 0.000 2.739 297 G HA2 0.315 4.273 3.960 -0.005 0.000 0.291 297 G HA3 0.315 4.273 3.960 -0.005 0.000 0.291 297 G C 0.443 175.305 174.900 -0.063 0.000 1.478 297 G CA -0.417 44.627 45.100 -0.094 0.000 1.062 297 G HN 0.253 nan 8.290 nan 0.000 0.532 298 S N 1.125 116.727 115.700 -0.163 0.000 2.548 298 S HA 0.050 4.517 4.470 -0.005 0.000 0.215 298 S C 0.872 175.432 174.600 -0.066 0.000 0.976 298 S CA -0.226 57.876 58.200 -0.163 0.000 0.908 298 S CB -0.162 62.833 63.200 -0.341 0.000 0.781 298 S HN 0.670 nan 8.310 nan 0.000 0.519 299 N N 1.767 120.466 118.700 -0.001 0.000 2.476 299 N HA 0.307 5.044 4.740 -0.005 0.000 0.276 299 N C -0.779 174.818 175.510 0.146 0.000 1.204 299 N CA -0.823 52.308 53.050 0.136 0.000 0.974 299 N CB 0.519 39.122 38.487 0.195 0.000 1.204 299 N HN 0.103 nan 8.380 nan 0.000 0.543 300 R N 0.007 120.556 120.500 0.083 0.000 2.349 300 R HA 0.413 4.750 4.340 -0.005 0.000 0.299 300 R C -2.132 174.043 176.300 -0.209 0.000 1.027 300 R CA -1.534 54.552 56.100 -0.023 0.000 0.958 300 R CB 1.161 31.443 30.300 -0.029 0.000 1.047 300 R HN 0.551 nan 8.270 nan 0.000 0.468 301 P HA 0.128 nan 4.420 nan 0.000 0.277 301 P C -0.819 176.286 177.300 -0.326 0.000 1.240 301 P CA -0.231 62.186 63.100 -1.137 0.000 0.798 301 P CB 0.757 31.511 31.700 -1.577 0.000 0.979 302 W N 1.190 122.387 121.300 -0.171 0.000 3.031 302 W HA 0.681 5.338 4.660 -0.005 0.000 0.337 302 W C -2.393 174.312 176.519 0.309 0.000 1.187 302 W CA -1.297 56.133 57.345 0.142 0.000 1.166 302 W CB 1.139 30.691 29.460 0.154 0.000 1.437 302 W HN 0.220 nan 8.180 nan 0.000 0.551 303 V N 2.698 122.987 119.914 0.626 0.000 2.733 303 V HA 0.638 4.755 4.120 -0.005 0.000 0.306 303 V C -0.768 175.637 176.094 0.520 0.000 1.084 303 V CA -0.376 62.183 62.300 0.431 0.000 0.905 303 V CB 1.920 33.751 31.823 0.014 0.000 1.010 303 V HN 0.798 nan 8.190 nan 0.000 0.424 304 S N 6.131 122.158 115.700 0.545 0.000 2.568 304 S HA 0.984 5.451 4.470 -0.005 0.000 0.293 304 S C -0.952 173.815 174.600 0.279 0.000 1.089 304 S CA -0.621 57.704 58.200 0.208 0.000 0.945 304 S CB 1.929 65.210 63.200 0.135 0.000 1.077 304 S HN 1.604 nan 8.310 nan 0.000 0.485 305 F N -0.789 119.169 119.950 0.012 0.000 2.678 305 F HA 0.699 5.224 4.527 -0.005 0.000 0.308 305 F C -0.725 174.998 175.800 -0.128 0.000 1.118 305 F CA -1.218 56.774 58.000 -0.013 0.000 0.959 305 F CB 0.370 39.376 39.000 0.010 0.000 1.305 305 F HN 0.669 nan 8.300 nan 0.000 0.443 309 N N 1.460 120.247 118.700 0.145 0.000 2.398 309 N HA 0.205 4.942 4.740 -0.005 0.000 0.188 309 N C 0.296 175.870 175.510 0.107 0.000 1.122 309 N CA 0.528 53.649 53.050 0.117 0.000 0.866 309 N CB 0.417 38.944 38.487 0.067 0.000 0.970 309 N HN 0.248 nan 8.380 nan 0.000 0.462 310 L N -0.446 120.865 121.223 0.147 0.000 4.560 310 L HA -0.243 4.095 4.340 -0.005 0.000 0.415 310 L C -0.684 176.263 176.870 0.128 0.000 1.123 310 L CA 0.527 55.420 54.840 0.089 0.000 0.991 310 L CB -1.877 40.173 42.059 -0.014 0.000 2.127 310 L HN 0.220 nan 8.230 nan 0.000 0.765 311 E N 0.949 121.215 120.200 0.111 0.000 2.265 311 E HA 0.320 4.667 4.350 -0.005 0.000 0.272 311 E C -0.215 176.456 176.600 0.118 0.000 1.067 311 E CA -0.101 56.322 56.400 0.038 0.000 0.900 311 E CB 0.377 30.076 29.700 -0.001 0.000 1.017 311 E HN 0.324 nan 8.360 nan 0.000 0.431 312 Y N 0.556 120.892 120.300 0.060 0.000 2.621 312 Y HA 0.573 5.121 4.550 -0.005 0.000 0.334 312 Y C -0.335 175.623 175.900 0.096 0.000 1.074 312 Y CA -1.247 56.923 58.100 0.117 0.000 1.149 312 Y CB 1.132 39.627 38.460 0.058 0.000 1.302 312 Y HN 0.264 nan 8.280 nan 0.000 0.501 313 Q N 2.188 122.218 119.800 0.383 0.000 2.423 313 Q HA 0.704 5.041 4.340 -0.005 0.000 0.278 313 Q C -1.245 174.910 176.000 0.257 0.000 1.097 313 Q CA -1.112 54.873 55.803 0.303 0.000 0.809 313 Q CB 3.479 32.440 28.738 0.372 0.000 1.391 313 Q HN 0.841 nan 8.270 nan 0.000 0.428 314 I N -2.665 117.856 120.570 -0.081 0.000 2.934 314 I HA 1.009 5.176 4.170 -0.005 0.000 0.306 314 I C -0.238 175.324 176.117 -0.924 0.000 1.110 314 I CA -0.821 60.165 61.300 -0.523 0.000 1.019 314 I CB 2.469 40.227 38.000 -0.403 0.000 1.227 314 I HN 0.691 nan 8.210 nan 0.000 0.434 315 G N 1.742 109.763 108.800 -1.298 0.000 2.340 315 G HA2 0.486 4.443 3.960 -0.005 0.000 0.299 315 G HA3 0.486 4.443 3.960 -0.005 0.000 0.299 315 G C -2.539 171.848 174.900 -0.855 0.000 1.291 315 G CA -0.631 43.962 45.100 -0.844 0.000 0.841 315 G HN 0.591 nan 8.290 nan 0.000 0.500 316 Y N -0.505 119.577 120.300 -0.362 0.000 2.499 316 Y HA 0.601 5.149 4.550 -0.005 0.000 0.347 316 Y C 0.820 176.703 175.900 -0.027 0.000 0.987 316 Y CA -0.719 57.264 58.100 -0.196 0.000 1.044 316 Y CB 1.974 40.293 38.460 -0.235 0.000 1.245 316 Y HN 0.442 nan 8.280 nan 0.000 0.461 317 I N 2.558 123.146 120.570 0.029 0.000 2.662 317 I HA -0.135 4.033 4.170 -0.005 0.000 0.285 317 I C 0.434 176.500 176.117 -0.084 0.000 1.161 317 I CA 0.293 61.452 61.300 -0.235 0.000 1.415 317 I CB 0.386 38.233 38.000 -0.255 0.000 1.385 317 I HN 0.815 nan 8.210 nan 0.000 0.552 318 c N 3.530 122.061 118.600 -0.115 0.000 2.468 318 c HA -0.042 4.525 4.570 -0.005 0.000 0.277 318 c C 1.768 175.817 174.090 -0.068 0.000 1.400 318 c CA 0.010 56.310 56.329 -0.048 0.000 1.770 318 c CB -0.855 41.638 42.510 -0.029 0.000 1.905 318 c HN 0.865 nan 8.230 nan 0.000 0.519 319 S N 0.950 116.585 115.700 -0.107 0.000 2.558 319 S HA 0.233 4.700 4.470 -0.005 0.000 0.293 319 S C 1.368 175.790 174.600 -0.297 0.000 1.292 319 S CA 0.510 58.610 58.200 -0.167 0.000 1.063 319 S CB 0.709 63.807 63.200 -0.169 0.000 0.831 319 S HN 0.609 nan 8.310 nan 0.000 0.499 320 G N 4.085 112.658 108.800 -0.379 0.000 2.679 320 G HA2 0.074 4.031 3.960 -0.005 0.000 0.212 320 G HA3 0.074 4.031 3.960 -0.005 0.000 0.212 320 G C 0.496 174.776 174.900 -1.035 0.000 1.137 320 G CA -0.067 44.593 45.100 -0.733 0.000 0.787 320 G HN 0.712 nan 8.290 nan 0.000 0.534 321 I N 2.588 122.807 120.570 -0.586 0.000 2.270 321 I HA 0.239 4.406 4.170 -0.005 0.000 0.300 321 I C -0.346 175.540 176.117 -0.385 0.000 1.186 321 I CA -1.368 59.666 61.300 -0.444 0.000 1.431 321 I CB -1.307 36.526 38.000 -0.279 0.000 1.485 321 I HN -0.110 nan 8.210 nan 0.000 0.650 322 F N 2.813 122.707 119.950 -0.093 0.000 2.529 322 F HA 0.271 4.795 4.527 -0.005 0.000 0.365 322 F C 1.713 177.443 175.800 -0.116 0.000 1.102 322 F CA -0.117 57.827 58.000 -0.093 0.000 1.271 322 F CB 0.337 39.291 39.000 -0.076 0.000 1.120 322 F HN 0.467 nan 8.300 nan 0.000 0.579 323 G N 0.629 109.470 108.800 0.069 0.000 2.921 323 G HA2 -0.033 3.925 3.960 -0.005 0.000 0.213 323 G HA3 -0.033 3.925 3.960 -0.005 0.000 0.213 323 G C 0.176 175.052 174.900 -0.039 0.000 1.143 323 G CA 0.017 45.086 45.100 -0.052 0.000 0.764 323 G HN 0.524 nan 8.290 nan 0.000 0.542 324 D N 0.130 120.538 120.400 0.014 0.000 2.423 324 D HA 0.248 4.885 4.640 -0.005 0.000 0.255 324 D C -0.623 175.688 176.300 0.019 0.000 1.174 324 D CA -0.516 53.490 54.000 0.011 0.000 1.008 324 D CB 0.831 41.640 40.800 0.015 0.000 1.101 324 D HN 0.052 nan 8.370 nan 0.000 0.516 325 N N 0.715 119.437 118.700 0.037 0.000 2.454 325 N HA 0.253 4.990 4.740 -0.005 0.000 0.291 325 N C -2.943 172.603 175.510 0.061 0.000 1.079 325 N CA -1.291 51.790 53.050 0.052 0.000 0.893 325 N CB 2.505 41.042 38.487 0.083 0.000 1.512 325 N HN 0.135 nan 8.380 nan 0.000 0.497 326 P HA 0.325 nan 4.420 nan 0.000 0.275 326 P C -0.912 176.380 177.300 -0.014 0.000 1.266 326 P CA -0.093 63.019 63.100 0.020 0.000 0.793 326 P CB 1.297 33.005 31.700 0.014 0.000 1.074 327 R N -2.409 118.073 120.500 -0.030 0.000 2.728 327 R HA 0.637 4.975 4.340 -0.005 0.000 0.274 327 R C -3.190 173.062 176.300 -0.080 0.000 1.030 327 R CA -1.965 54.084 56.100 -0.085 0.000 0.876 327 R CB 0.085 30.374 30.300 -0.019 0.000 1.259 327 R HN 0.113 nan 8.270 nan 0.000 0.468 328 P HA 0.198 nan 4.420 nan 0.000 0.278 328 P C -0.894 176.464 177.300 0.097 0.000 1.266 328 P CA -0.725 62.333 63.100 -0.071 0.000 0.807 328 P CB 0.468 32.060 31.700 -0.179 0.000 1.094 329 N N 0.830 119.587 118.700 0.096 0.000 2.374 329 N HA -0.005 4.733 4.740 -0.005 0.000 0.241 329 N C -0.243 175.404 175.510 0.229 0.000 1.262 329 N CA 0.452 53.577 53.050 0.124 0.000 0.880 329 N CB -0.234 38.295 38.487 0.070 0.000 1.105 329 N HN 0.375 nan 8.380 nan 0.000 0.438 330 D N 1.332 121.813 120.400 0.135 0.000 2.487 330 D HA 0.043 4.680 4.640 -0.005 0.000 0.243 330 D C 0.781 177.092 176.300 0.019 0.000 1.154 330 D CA 0.796 54.796 54.000 0.001 0.000 0.876 330 D CB 0.673 41.425 40.800 -0.079 0.000 1.161 330 D HN 0.515 nan 8.370 nan 0.000 0.478 331 K N -0.552 119.835 120.400 -0.022 0.000 2.128 331 K HA 0.413 4.730 4.320 -0.005 0.000 0.254 331 K C -0.633 175.937 176.600 -0.050 0.000 0.872 331 K CA -0.911 55.389 56.287 0.022 0.000 0.733 331 K CB 0.223 32.801 32.500 0.130 0.000 1.521 331 K HN 0.025 nan 8.250 nan 0.000 0.406 332 T N 1.032 115.595 114.554 0.014 0.000 2.853 332 T HA 0.274 4.621 4.350 -0.005 0.000 0.298 332 T C 0.380 175.120 174.700 0.067 0.000 0.978 332 T CA 0.195 62.293 62.100 -0.004 0.000 1.152 332 T CB 0.616 69.483 68.868 -0.001 0.000 0.914 332 T HN 0.570 nan 8.240 nan 0.000 0.539 340 P HA 0.270 nan 4.420 nan 0.000 0.266 340 P C 0.097 176.969 177.300 -0.713 0.000 1.215 340 P CA 0.022 62.355 63.100 -1.277 0.000 0.763 340 P CB 1.130 32.109 31.700 -1.202 0.000 0.806 341 V N 4.157 123.772 119.914 -0.498 0.000 2.405 341 V HA -0.019 4.098 4.120 -0.005 0.000 0.264 341 V C 2.001 177.863 176.094 -0.386 0.000 1.048 341 V CA 0.582 62.646 62.300 -0.394 0.000 0.966 341 V CB 0.106 31.696 31.823 -0.388 0.000 1.015 341 V HN 0.667 nan 8.190 nan 0.000 0.477 342 S N 2.904 118.384 115.700 -0.368 0.000 2.402 342 S HA -0.085 4.382 4.470 -0.005 0.000 0.229 342 S C 1.332 175.792 174.600 -0.233 0.000 1.021 342 S CA 0.806 58.820 58.200 -0.310 0.000 0.974 342 S CB -0.155 62.867 63.200 -0.296 0.000 0.800 342 S HN 0.670 nan 8.310 nan 0.000 0.484 343 S N 2.248 117.799 115.700 -0.248 0.000 2.546 343 S HA 0.106 4.573 4.470 -0.005 0.000 0.290 343 S C 0.227 174.698 174.600 -0.216 0.000 1.262 343 S CA 0.155 58.226 58.200 -0.214 0.000 1.083 343 S CB -1.214 61.847 63.200 -0.231 0.000 0.859 343 S HN 0.628 nan 8.310 nan 0.000 0.495 344 N N 2.457 121.072 118.700 -0.142 0.000 2.714 344 N HA -0.184 4.554 4.740 -0.005 0.000 0.250 344 N C 0.787 176.235 175.510 -0.104 0.000 1.117 344 N CA 0.831 53.815 53.050 -0.109 0.000 0.719 344 N CB -1.329 37.090 38.487 -0.113 0.000 1.081 344 N HN 0.682 nan 8.380 nan 0.000 0.557 345 G N -0.730 108.004 108.800 -0.110 0.000 2.464 345 G HA2 0.252 4.209 3.960 -0.005 0.000 0.217 345 G HA3 0.252 4.209 3.960 -0.005 0.000 0.217 345 G C 0.717 175.605 174.900 -0.019 0.000 1.138 345 G CA 0.513 45.559 45.100 -0.089 0.000 0.793 345 G HN 0.635 nan 8.290 nan 0.000 0.539 346 A N -0.048 122.771 122.820 -0.002 0.000 2.406 346 A HA 0.479 4.796 4.320 -0.005 0.000 0.243 346 A C 0.821 178.424 177.584 0.031 0.000 1.082 346 A CA 0.435 52.490 52.037 0.031 0.000 0.786 346 A CB 0.009 19.030 19.000 0.034 0.000 1.029 346 A HN 0.638 nan 8.150 nan 0.000 0.495 347 N N -1.523 117.206 118.700 0.047 0.000 6.506 347 N HA 0.111 4.849 4.740 -0.005 0.000 0.396 347 N C -0.119 175.434 175.510 0.073 0.000 0.931 347 N CA 2.659 55.746 53.050 0.062 0.000 1.204 347 N CB -1.178 37.342 38.487 0.055 0.000 0.829 347 N HN 2.438 nan 8.380 nan 0.000 0.351 348 G N -2.273 106.579 108.800 0.087 0.000 2.345 348 G HA2 0.539 4.496 3.960 -0.005 0.000 0.285 348 G HA3 0.539 4.496 3.960 -0.005 0.000 0.285 348 G C -1.636 173.331 174.900 0.113 0.000 1.297 348 G CA 0.236 45.387 45.100 0.085 0.000 0.875 348 G HN 1.462 nan 8.290 nan 0.000 0.506 349 V N -0.124 119.838 119.914 0.079 0.000 3.048 349 V HA 0.712 4.829 4.120 -0.005 0.000 0.303 349 V C -0.192 175.833 176.094 -0.114 0.000 1.214 349 V CA -0.713 61.629 62.300 0.069 0.000 0.984 349 V CB 1.880 33.809 31.823 0.176 0.000 1.054 349 V HN 1.092 nan 8.190 nan 0.000 0.430 350 K N 3.317 123.413 120.400 -0.507 0.000 2.448 350 K HA 0.554 4.871 4.320 -0.005 0.000 0.278 350 K C 0.056 176.562 176.600 -0.157 0.000 1.009 350 K CA 0.972 56.984 56.287 -0.459 0.000 0.995 350 K CB 0.618 32.594 32.500 -0.874 0.000 0.917 350 K HN 1.030 nan 8.250 nan 0.000 0.481 351 G N 2.536 111.307 108.800 -0.048 0.000 2.782 351 G HA2 0.657 4.614 3.960 -0.005 0.000 0.304 351 G HA3 0.657 4.614 3.960 -0.005 0.000 0.304 351 G C -1.597 173.361 174.900 0.096 0.000 1.315 351 G CA -0.860 44.257 45.100 0.028 0.000 0.791 351 G HN 0.652 nan 8.290 nan 0.000 0.519 352 F N -1.958 117.928 119.950 -0.105 0.000 2.711 352 F HA 0.893 5.418 4.527 -0.005 0.000 0.313 352 F C -0.659 175.057 175.800 -0.139 0.000 1.141 352 F CA -1.321 56.593 58.000 -0.144 0.000 0.941 352 F CB 1.664 40.502 39.000 -0.270 0.000 1.349 352 F HN 0.598 nan 8.300 nan 0.000 0.464 353 S N 0.289 115.954 115.700 -0.058 0.000 2.547 353 S HA 0.673 5.140 4.470 -0.005 0.000 0.270 353 S C -2.012 172.640 174.600 0.086 0.000 1.150 353 S CA -0.599 57.585 58.200 -0.027 0.000 0.850 353 S CB 1.500 64.775 63.200 0.125 0.000 1.118 353 S HN 0.533 nan 8.310 nan 0.000 0.461 354 F N 2.264 122.492 119.950 0.463 0.000 2.426 354 F HA 0.496 5.020 4.527 -0.005 0.000 0.348 354 F C 0.424 176.397 175.800 0.289 0.000 1.124 354 F CA -0.663 57.524 58.000 0.312 0.000 1.008 354 F CB 1.306 40.526 39.000 0.366 0.000 1.139 354 F HN 0.329 nan 8.300 nan 0.000 0.452 355 K N 3.735 124.207 120.400 0.119 0.000 2.234 355 K HA 0.359 4.676 4.320 -0.005 0.000 0.282 355 K C -1.805 174.608 176.600 -0.313 0.000 1.039 355 K CA -0.365 55.742 56.287 -0.301 0.000 0.928 355 K CB 0.574 32.380 32.500 -1.156 0.000 1.039 355 K HN 0.658 nan 8.250 nan 0.000 0.470 356 Y N 3.349 123.674 120.300 0.041 0.000 2.594 356 Y HA 0.225 4.773 4.550 -0.005 0.000 0.338 356 Y C 0.796 176.721 175.900 0.041 0.000 1.019 356 Y CA 0.196 58.356 58.100 0.100 0.000 1.306 356 Y CB 1.547 40.179 38.460 0.287 0.000 1.094 356 Y HN 1.069 nan 8.280 nan 0.000 0.534 357 G N 2.537 111.343 108.800 0.010 0.000 2.596 357 G HA2 -0.461 3.497 3.960 -0.005 0.000 0.304 357 G HA3 -0.461 3.497 3.960 -0.005 0.000 0.304 357 G C 0.860 175.728 174.900 -0.054 0.000 1.189 357 G CA 1.039 46.130 45.100 -0.016 0.000 0.986 357 G HN 0.636 nan 8.290 nan 0.000 0.548 358 N N 1.814 120.537 118.700 0.038 0.000 2.412 358 N HA 0.390 5.128 4.740 -0.005 0.000 0.184 358 N C 1.080 176.643 175.510 0.087 0.000 1.101 358 N CA 0.877 53.974 53.050 0.078 0.000 0.881 358 N CB 0.325 38.852 38.487 0.067 0.000 0.969 358 N HN 0.789 nan 8.380 nan 0.000 0.459 359 G N -0.404 108.434 108.800 0.064 0.000 2.522 359 G HA2 0.577 4.535 3.960 -0.005 0.000 0.304 359 G HA3 0.577 4.535 3.960 -0.005 0.000 0.304 359 G C -1.205 173.750 174.900 0.092 0.000 1.210 359 G CA -0.348 44.687 45.100 -0.108 0.000 0.960 359 G HN 0.035 nan 8.290 nan 0.000 0.497 360 V N -0.325 119.536 119.914 -0.088 0.000 2.924 360 V HA 0.527 4.644 4.120 -0.005 0.000 0.300 360 V C -1.906 174.388 176.094 0.333 0.000 1.227 360 V CA -1.102 61.388 62.300 0.317 0.000 0.954 360 V CB 1.793 33.838 31.823 0.369 0.000 1.055 360 V HN 0.775 nan 8.190 nan 0.000 0.429 361 W N 6.558 128.264 121.300 0.677 0.000 2.332 361 W HA 0.664 5.321 4.660 -0.004 0.000 0.306 361 W C 0.010 176.671 176.519 0.237 0.000 1.149 361 W CA -0.308 57.395 57.345 0.598 0.000 1.271 361 W CB 1.274 31.237 29.460 0.839 0.000 1.243 361 W HN 0.420 nan 8.180 nan 0.000 0.459 362 I N 4.258 124.981 120.570 0.256 0.000 2.354 362 I HA 0.431 4.598 4.170 -0.005 0.000 0.292 362 I C 0.847 176.763 176.117 -0.336 0.000 0.989 362 I CA -0.610 60.626 61.300 -0.107 0.000 1.188 362 I CB 1.057 38.963 38.000 -0.157 0.000 1.342 362 I HN 0.429 nan 8.210 nan 0.000 0.457 363 G N 6.143 114.474 108.800 -0.782 0.000 2.343 363 G HA2 0.761 4.718 3.960 -0.005 0.000 0.319 363 G HA3 0.761 4.718 3.960 -0.005 0.000 0.319 363 G C -0.703 173.649 174.900 -0.913 0.000 1.126 363 G CA -0.498 44.017 45.100 -0.975 0.000 0.889 363 G HN 0.779 nan 8.290 nan 0.000 0.457 364 R N -0.069 119.703 120.500 -1.214 0.000 2.716 364 R HA 0.635 4.972 4.340 -0.005 0.000 0.271 364 R C -0.154 175.655 176.300 -0.818 0.000 1.028 364 R CA -0.788 54.845 56.100 -0.778 0.000 0.883 364 R CB 0.373 30.422 30.300 -0.418 0.000 1.250 364 R HN 0.581 nan 8.270 nan 0.000 0.465 365 T N -0.856 113.542 114.554 -0.260 0.000 2.802 365 T HA 0.176 4.523 4.350 -0.005 0.000 0.305 365 T C 0.683 175.321 174.700 -0.103 0.000 1.053 365 T CA -0.439 61.635 62.100 -0.043 0.000 1.058 365 T CB 0.987 69.911 68.868 0.093 0.000 0.988 365 T HN 0.694 nan 8.240 nan 0.000 0.539 366 K N 0.216 120.599 120.400 -0.027 0.000 2.211 366 K HA 0.101 4.418 4.320 -0.005 0.000 0.201 366 K C 1.373 177.964 176.600 -0.015 0.000 1.052 366 K CA 0.247 56.513 56.287 -0.036 0.000 0.973 366 K CB 0.081 32.576 32.500 -0.009 0.000 0.766 366 K HN 0.599 nan 8.250 nan 0.000 0.466 367 S N 1.129 116.835 115.700 0.011 0.000 2.565 367 S HA 0.122 4.590 4.470 -0.005 0.000 0.274 367 S C 1.128 175.742 174.600 0.023 0.000 1.309 367 S CA -0.654 57.557 58.200 0.018 0.000 1.043 367 S CB 0.569 63.787 63.200 0.030 0.000 0.939 367 S HN 0.307 nan 8.310 nan 0.000 0.504 368 I N 2.508 123.091 120.570 0.021 0.000 3.251 368 I HA 0.134 4.301 4.170 -0.005 0.000 0.277 368 I C 1.267 177.400 176.117 0.027 0.000 1.268 368 I CA 0.816 62.131 61.300 0.025 0.000 1.449 368 I CB -0.092 37.923 38.000 0.026 0.000 1.083 368 I HN 0.587 nan 8.210 nan 0.000 0.464 369 S N -1.259 114.462 115.700 0.035 0.000 2.559 369 S HA 0.277 4.744 4.470 -0.005 0.000 0.226 369 S C 0.692 175.331 174.600 0.064 0.000 1.030 369 S CA -0.151 58.073 58.200 0.039 0.000 0.956 369 S CB 0.194 63.413 63.200 0.031 0.000 0.900 369 S HN 0.406 nan 8.310 nan 0.000 0.510 370 S N 0.557 116.306 115.700 0.081 0.000 2.618 370 S HA 0.536 5.003 4.470 -0.005 0.000 0.277 370 S C -1.219 173.473 174.600 0.153 0.000 1.138 370 S CA -0.857 57.417 58.200 0.123 0.000 0.844 370 S CB 1.346 64.628 63.200 0.136 0.000 1.127 370 S HN 0.325 nan 8.310 nan 0.000 0.474 371 R N 2.654 123.281 120.500 0.212 0.000 4.164 371 R HA 0.310 4.647 4.340 -0.005 0.000 0.195 371 R C -0.477 175.998 176.300 0.291 0.000 1.712 371 R CA 0.033 56.284 56.100 0.252 0.000 1.457 371 R CB -0.578 29.883 30.300 0.269 0.000 1.387 371 R HN 0.366 nan 8.270 nan 0.000 0.785 372 N N 0.792 119.609 118.700 0.195 0.000 2.258 372 N HA 0.371 5.108 4.740 -0.005 0.000 0.299 372 N C -0.107 175.471 175.510 0.114 0.000 1.047 372 N CA -0.049 53.071 53.050 0.117 0.000 0.814 372 N CB 2.325 40.797 38.487 -0.025 0.000 1.413 372 N HN 0.502 nan 8.380 nan 0.000 0.478 373 G N 0.886 109.762 108.800 0.128 0.000 2.846 373 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.660 373 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.660 373 G C -1.317 173.757 174.900 0.289 0.000 1.464 373 G CA -0.576 44.615 45.100 0.152 0.000 0.891 373 G HN 0.493 nan 8.290 nan 0.000 0.552 374 F N 0.673 120.672 119.950 0.082 0.000 2.665 374 F HA 0.630 5.154 4.527 -0.004 0.000 0.308 374 F C -0.435 175.391 175.800 0.043 0.000 1.112 374 F CA 0.028 58.070 58.000 0.071 0.000 0.972 374 F CB 1.855 40.938 39.000 0.139 0.000 1.295 374 F HN 1.039 nan 8.300 nan 0.000 0.440 375 E N 4.904 124.850 120.200 -0.423 0.000 2.392 375 E HA 0.522 4.869 4.350 -0.005 0.000 0.279 375 E C -1.924 174.450 176.600 -0.377 0.000 0.964 375 E CA -1.200 55.068 56.400 -0.221 0.000 0.777 375 E CB 2.417 32.017 29.700 -0.167 0.000 1.249 375 E HN 0.376 nan 8.360 nan 0.000 0.449 376 M N 2.437 121.966 119.600 -0.119 0.000 2.294 376 M HA 0.503 4.980 4.480 -0.005 0.000 0.335 376 M C -0.775 175.664 176.300 0.231 0.000 1.079 376 M CA -0.618 54.667 55.300 -0.026 0.000 0.982 376 M CB 0.871 33.442 32.600 -0.050 0.000 1.651 376 M HN 0.614 nan 8.290 nan 0.000 0.437 377 I N 2.353 123.039 120.570 0.193 0.000 2.466 377 I HA 0.349 4.517 4.170 -0.005 0.000 0.289 377 I C -0.939 175.180 176.117 0.004 0.000 1.026 377 I CA -0.590 60.722 61.300 0.020 0.000 1.078 377 I CB 2.269 40.054 38.000 -0.358 0.000 1.249 377 I HN 0.716 nan 8.210 nan 0.000 0.429 378 W N 7.563 128.565 121.300 -0.497 0.000 2.316 378 W HA 0.321 4.979 4.660 -0.005 0.000 0.308 378 W C -1.246 175.052 176.519 -0.369 0.000 1.106 378 W CA -0.258 56.529 57.345 -0.929 0.000 1.262 378 W CB 1.271 29.858 29.460 -1.455 0.000 1.233 378 W HN 0.469 nan 8.180 nan 0.000 0.447 379 D N 9.121 128.926 120.400 -0.991 0.000 2.454 379 D HA 0.222 4.859 4.640 -0.005 0.000 0.247 379 D C -1.343 174.241 176.300 -1.193 0.000 1.129 379 D CA -2.501 51.005 54.000 -0.824 0.000 0.877 379 D CB 1.931 42.500 40.800 -0.384 0.000 1.082 379 D HN 0.139 nan 8.370 nan 0.000 0.537 380 P HA -0.100 nan 4.420 nan 0.000 0.221 380 P C 0.350 177.413 177.300 -0.396 0.000 1.145 380 P CA 0.869 63.443 63.100 -0.876 0.000 0.795 380 P CB 0.263 31.750 31.700 -0.355 0.000 0.775 381 N N -1.777 116.742 118.700 -0.302 0.000 2.305 381 N HA 0.095 4.832 4.740 -0.005 0.000 0.248 381 N C 1.331 176.787 175.510 -0.091 0.000 1.290 381 N CA -0.102 52.870 53.050 -0.131 0.000 0.873 381 N CB -0.960 37.477 38.487 -0.084 0.000 1.261 381 N HN -0.080 nan 8.380 nan 0.000 0.504 382 G N -0.634 108.079 108.800 -0.145 0.000 2.650 382 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.214 382 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.214 382 G C 0.763 175.673 174.900 0.017 0.000 1.136 382 G CA -0.097 44.947 45.100 -0.094 0.000 0.789 382 G HN 0.399 nan 8.290 nan 0.000 0.536 383 W N 1.990 123.233 121.300 -0.095 0.000 2.418 383 W HA -0.096 4.561 4.660 -0.005 0.000 0.292 383 W C 1.910 178.434 176.519 0.007 0.000 1.213 383 W CA 1.997 59.311 57.345 -0.052 0.000 1.283 383 W CB 0.103 29.511 29.460 -0.086 0.000 1.119 383 W HN 0.300 nan 8.180 nan 0.000 0.542 384 T N -3.193 111.458 114.554 0.162 0.000 2.975 384 T HA 0.281 4.628 4.350 -0.005 0.000 0.257 384 T C 0.762 175.490 174.700 0.046 0.000 1.003 384 T CA 0.319 62.487 62.100 0.113 0.000 0.932 384 T CB 0.268 69.239 68.868 0.171 0.000 1.087 384 T HN -0.015 nan 8.240 nan 0.000 0.512 385 G N 1.258 110.067 108.800 0.014 0.000 2.367 385 G HA2 0.453 4.411 3.960 -0.005 0.000 0.314 385 G HA3 0.453 4.411 3.960 -0.005 0.000 0.314 385 G C 0.733 175.605 174.900 -0.046 0.000 1.130 385 G CA -0.090 44.999 45.100 -0.019 0.000 0.864 385 G HN 0.264 nan 8.290 nan 0.000 0.486 386 T N -1.270 113.256 114.554 -0.046 0.000 3.086 386 T HA 0.106 4.453 4.350 -0.005 0.000 0.250 386 T C 0.661 175.309 174.700 -0.087 0.000 1.074 386 T CA 0.276 62.340 62.100 -0.061 0.000 0.988 386 T CB -0.330 68.516 68.868 -0.037 0.000 0.988 386 T HN 0.635 nan 8.240 nan 0.000 0.530 387 D N 2.415 122.765 120.400 -0.085 0.000 2.371 387 D HA 0.116 4.753 4.640 -0.005 0.000 0.242 387 D C 0.771 176.996 176.300 -0.125 0.000 1.218 387 D CA -0.630 53.314 54.000 -0.093 0.000 0.945 387 D CB 0.408 41.161 40.800 -0.079 0.000 1.137 387 D HN 0.203 nan 8.370 nan 0.000 0.464 388 N N -0.590 118.041 118.700 -0.115 0.000 2.275 388 N HA 0.034 4.771 4.740 -0.005 0.000 0.236 388 N C -1.149 174.337 175.510 -0.041 0.000 1.154 388 N CA -0.592 52.391 53.050 -0.112 0.000 0.866 388 N CB -0.779 37.631 38.487 -0.129 0.000 1.093 388 N HN 0.420 nan 8.380 nan 0.000 0.515 389 N N 0.490 119.143 118.700 -0.080 0.000 2.518 389 N HA 0.419 5.157 4.740 -0.005 0.000 0.283 389 N C -0.996 174.468 175.510 -0.076 0.000 1.119 389 N CA -0.633 52.333 53.050 -0.140 0.000 0.983 389 N CB 0.739 39.131 38.487 -0.158 0.000 1.139 389 N HN 0.253 nan 8.380 nan 0.000 0.465 390 F N -1.694 118.167 119.950 -0.149 0.000 2.643 390 F HA 0.588 5.113 4.527 -0.005 0.000 0.314 390 F C 0.290 176.011 175.800 -0.131 0.000 1.096 390 F CA -0.954 56.934 58.000 -0.187 0.000 0.953 390 F CB 1.265 40.158 39.000 -0.179 0.000 1.345 390 F HN 0.217 nan 8.300 nan 0.000 0.468 391 S N 0.391 116.141 115.700 0.084 0.000 2.502 391 S HA 0.456 4.923 4.470 -0.005 0.000 0.228 391 S C 0.345 175.083 174.600 0.230 0.000 1.061 391 S CA 0.310 58.560 58.200 0.083 0.000 0.935 391 S CB 0.195 63.462 63.200 0.111 0.000 0.809 391 S HN 0.482 nan 8.310 nan 0.000 0.510 395 Q N 3.637 123.604 119.800 0.278 0.000 2.310 395 Q HA 0.262 4.599 4.340 -0.005 0.000 0.270 395 Q C -1.250 174.885 176.000 0.226 0.000 1.025 395 Q CA -0.778 55.199 55.803 0.289 0.000 0.772 395 Q CB 1.383 30.357 28.738 0.393 0.000 1.253 395 Q HN 0.529 nan 8.270 nan 0.000 0.450 396 D N 4.352 124.888 120.400 0.226 0.000 2.389 396 D HA 0.100 4.738 4.640 -0.005 0.000 0.247 396 D C 0.636 177.123 176.300 0.311 0.000 1.128 396 D CA 0.118 54.246 54.000 0.213 0.000 0.884 396 D CB 1.159 42.070 40.800 0.185 0.000 1.194 396 D HN 0.524 nan 8.370 nan 0.000 0.441 397 I N 0.731 121.491 120.570 0.317 0.000 3.873 397 I HA 0.072 4.239 4.170 -0.005 0.000 0.284 397 I C 0.357 176.771 176.117 0.494 0.000 1.186 397 I CA 0.499 62.069 61.300 0.449 0.000 1.362 397 I CB 0.305 38.532 38.000 0.379 0.000 1.432 397 I HN 0.073 nan 8.210 nan 0.000 0.454 398 V N 0.907 121.036 119.914 0.359 0.000 2.760 398 V HA 0.654 4.772 4.120 -0.005 0.000 0.309 398 V C 0.255 176.431 176.094 0.138 0.000 1.077 398 V CA -0.945 61.509 62.300 0.256 0.000 0.910 398 V CB 1.649 33.655 31.823 0.304 0.000 1.008 398 V HN 0.343 nan 8.190 nan 0.000 0.424 399 G N 1.980 110.802 108.800 0.036 0.000 2.491 399 G HA2 0.291 4.249 3.960 -0.005 0.000 0.238 399 G HA3 0.291 4.249 3.960 -0.005 0.000 0.238 399 G C 0.914 175.806 174.900 -0.014 0.000 1.277 399 G CA -0.135 44.959 45.100 -0.010 0.000 0.851 399 G HN 0.883 nan 8.290 nan 0.000 0.573 400 I N 0.947 121.503 120.570 -0.022 0.000 2.454 400 I HA -0.172 3.996 4.170 -0.005 0.000 0.254 400 I C 1.854 177.909 176.117 -0.102 0.000 1.156 400 I CA 1.084 62.361 61.300 -0.037 0.000 1.433 400 I CB 0.054 38.038 38.000 -0.028 0.000 1.082 400 I HN 0.624 nan 8.210 nan 0.000 0.432 401 N N 0.230 118.851 118.700 -0.131 0.000 2.398 401 N HA 0.004 4.741 4.740 -0.005 0.000 0.188 401 N C -0.321 174.981 175.510 -0.347 0.000 1.122 401 N CA 0.012 52.931 53.050 -0.219 0.000 0.866 401 N CB 0.288 38.677 38.487 -0.162 0.000 0.970 401 N HN 0.288 nan 8.380 nan 0.000 0.462 402 E N -0.030 120.011 120.200 -0.265 0.000 2.202 402 E HA 0.149 4.496 4.350 -0.005 0.000 0.272 402 E C -0.753 175.721 176.600 -0.211 0.000 0.951 402 E CA -0.592 55.645 56.400 -0.272 0.000 0.813 402 E CB 0.952 30.607 29.700 -0.074 0.000 1.151 402 E HN 0.120 nan 8.360 nan 0.000 0.398 403 W N 1.746 123.090 121.300 0.074 0.000 2.216 403 W HA 0.113 4.770 4.660 -0.005 0.000 0.326 403 W C 1.238 177.833 176.519 0.126 0.000 1.319 403 W CA -0.157 57.240 57.345 0.087 0.000 1.213 403 W CB 0.425 29.922 29.460 0.062 0.000 1.171 403 W HN 0.456 nan 8.180 nan 0.000 0.557 404 S N 1.822 117.756 115.700 0.391 0.000 3.565 404 S HA 0.983 5.450 4.470 -0.005 0.000 0.242 404 S C 0.257 175.049 174.600 0.320 0.000 1.023 404 S CA -0.178 58.222 58.200 0.332 0.000 1.300 404 S CB 1.355 64.767 63.200 0.354 0.000 1.198 404 S HN 0.912 nan 8.310 nan 0.000 0.697 405 G N -0.687 108.311 108.800 0.331 0.000 2.513 405 G HA2 0.316 4.273 3.960 -0.005 0.000 0.182 405 G HA3 0.316 4.273 3.960 -0.005 0.000 0.182 405 G C -1.697 173.491 174.900 0.480 0.000 1.190 405 G CA -0.764 44.550 45.100 0.356 0.000 0.987 405 G HN 0.525 nan 8.290 nan 0.000 0.479 406 Y N 1.651 122.126 120.300 0.291 0.000 2.550 406 Y HA 0.492 5.039 4.550 -0.004 0.000 0.343 406 Y C 1.284 177.334 175.900 0.250 0.000 1.245 406 Y CA -0.195 58.101 58.100 0.326 0.000 1.462 406 Y CB 0.962 39.703 38.460 0.469 0.000 1.340 406 Y HN 0.810 nan 8.280 nan 0.000 0.604 407 S N 0.051 115.806 115.700 0.091 0.000 2.579 407 S HA 0.948 5.416 4.470 -0.005 0.000 0.272 407 S C -0.534 173.581 174.600 -0.809 0.000 1.141 407 S CA -0.396 57.542 58.200 -0.437 0.000 0.843 407 S CB 2.214 65.411 63.200 -0.006 0.000 1.122 407 S HN 1.024 nan 8.310 nan 0.000 0.468 408 G N 0.486 108.320 108.800 -1.610 0.000 2.677 408 G HA2 0.616 4.573 3.960 -0.005 0.000 0.291 408 G HA3 0.616 4.573 3.960 -0.005 0.000 0.291 408 G C -0.791 173.534 174.900 -0.958 0.000 1.435 408 G CA -0.375 44.133 45.100 -0.986 0.000 0.826 408 G HN 1.342 nan 8.290 nan 0.000 0.491 409 S N -0.802 114.639 115.700 -0.431 0.000 2.610 409 S HA 0.854 5.321 4.470 -0.005 0.000 0.273 409 S C -0.483 174.334 174.600 0.362 0.000 1.274 409 S CA -0.476 57.584 58.200 -0.232 0.000 1.023 409 S CB 1.034 64.107 63.200 -0.211 0.000 0.962 409 S HN 1.652 nan 8.310 nan 0.000 0.523 410 F N -0.400 119.717 119.950 0.278 0.000 2.654 410 F HA 0.781 5.306 4.527 -0.004 0.000 0.308 410 F C -0.625 175.339 175.800 0.273 0.000 1.108 410 F CA -1.180 57.023 58.000 0.339 0.000 0.957 410 F CB 0.647 39.896 39.000 0.415 0.000 1.309 410 F HN 0.639 nan 8.300 nan 0.000 0.446 411 V N 0.887 120.975 119.914 0.290 0.000 4.781 411 V HA 0.775 4.892 4.120 -0.005 0.000 0.288 411 V C 0.475 176.660 176.094 0.153 0.000 1.442 411 V CA 0.005 62.361 62.300 0.094 0.000 0.846 411 V CB 0.689 32.595 31.823 0.138 0.000 1.330 411 V HN 2.052 nan 8.190 nan 0.000 0.450 412 L N -1.969 119.258 121.223 0.006 0.000 2.099 412 L HA -0.196 4.141 4.340 -0.005 0.000 0.484 412 L C 1.459 178.336 176.870 0.011 0.000 0.718 412 L CA 3.210 58.056 54.840 0.009 0.000 3.119 412 L CB -1.900 40.172 42.059 0.023 0.000 0.745 412 L HN 1.335 nan 8.230 nan 0.000 0.741 413 T N -2.856 111.701 114.554 0.004 0.000 3.040 413 T HA 0.523 4.870 4.350 -0.005 0.000 0.252 413 T C 1.824 176.520 174.700 -0.007 0.000 1.064 413 T CA 1.161 63.259 62.100 -0.004 0.000 1.110 413 T CB 0.448 69.303 68.868 -0.021 0.000 0.921 413 T HN 1.961 nan 8.240 nan 0.000 0.480 414 G N 1.374 110.170 108.800 -0.007 0.000 2.176 414 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.253 414 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.253 414 G C 0.014 174.905 174.900 -0.014 0.000 0.979 414 G CA 0.277 45.372 45.100 -0.008 0.000 0.641 414 G HN 0.635 nan 8.290 nan 0.000 0.530 415 L N 0.467 121.678 121.223 -0.020 0.000 2.479 415 L HA 0.471 4.808 4.340 -0.005 0.000 0.248 415 L C 1.331 178.189 176.870 -0.021 0.000 1.205 415 L CA 0.070 54.894 54.840 -0.027 0.000 0.817 415 L CB 0.325 42.359 42.059 -0.042 0.000 1.162 415 L HN 0.253 nan 8.230 nan 0.000 0.486 416 D N -1.424 118.962 120.400 -0.024 0.000 2.424 416 D HA 0.145 4.783 4.640 -0.005 0.000 0.220 416 D C -0.242 176.048 176.300 -0.018 0.000 1.150 416 D CA -0.304 53.685 54.000 -0.017 0.000 0.831 416 D CB -0.129 40.661 40.800 -0.016 0.000 0.981 416 D HN 0.475 nan 8.370 nan 0.000 0.500 417 c N -1.522 117.063 118.600 -0.025 0.000 3.291 417 c HA 0.709 5.276 4.570 -0.005 0.000 0.316 417 c C -0.242 173.829 174.090 -0.032 0.000 1.391 417 c CA -1.415 54.898 56.329 -0.026 0.000 1.394 417 c CB 0.536 43.026 42.510 -0.034 0.000 1.744 417 c HN 0.138 nan 8.230 nan 0.000 0.461 418 I N 2.256 122.809 120.570 -0.029 0.000 2.352 418 I HA 0.355 4.523 4.170 -0.005 0.000 0.290 418 I C 0.699 176.764 176.117 -0.086 0.000 1.036 418 I CA 0.062 61.343 61.300 -0.032 0.000 1.336 418 I CB 0.542 38.545 38.000 0.005 0.000 1.407 418 I HN 0.716 nan 8.210 nan 0.000 0.497 419 R N 8.807 129.243 120.500 -0.108 0.000 2.265 419 R HA 0.394 4.731 4.340 -0.005 0.000 0.314 419 R C -2.608 173.538 176.300 -0.256 0.000 1.053 419 R CA -1.428 54.561 56.100 -0.184 0.000 0.931 419 R CB 0.947 31.140 30.300 -0.178 0.000 1.024 419 R HN 0.229 nan 8.270 nan 0.000 0.457 420 P HA 0.222 nan 4.420 nan 0.000 0.286 420 P C -0.884 176.225 177.300 -0.318 0.000 1.269 420 P CA -0.486 62.261 63.100 -0.587 0.000 0.787 420 P CB 1.075 32.108 31.700 -1.112 0.000 0.920 421 c N 3.286 121.664 118.600 -0.370 0.000 3.044 421 c HA 0.863 5.430 4.570 -0.005 0.000 0.315 421 c C -0.539 173.365 174.090 -0.311 0.000 1.320 421 c CA -0.375 55.649 56.329 -0.507 0.000 1.582 421 c CB 1.108 42.725 42.510 -1.489 0.000 2.039 421 c HN 0.694 nan 8.230 nan 0.000 0.466 422 F N -0.296 119.487 119.950 -0.279 0.000 2.668 422 F HA 0.846 5.370 4.527 -0.005 0.000 0.309 422 F C -1.384 174.579 175.800 0.271 0.000 1.117 422 F CA -1.203 56.649 58.000 -0.246 0.000 0.951 422 F CB 0.893 39.372 39.000 -0.869 0.000 1.323 422 F HN 0.835 nan 8.300 nan 0.000 0.451 423 W N 1.610 123.132 121.300 0.371 0.000 2.781 423 W HA 0.855 5.512 4.660 -0.004 0.000 0.345 423 W C -2.265 174.423 176.519 0.282 0.000 1.085 423 W CA -1.595 55.919 57.345 0.283 0.000 1.198 423 W CB 1.061 30.670 29.460 0.248 0.000 1.423 423 W HN 0.532 nan 8.180 nan 0.000 0.532 424 V N 1.580 121.810 119.914 0.526 0.000 2.588 424 V HA 0.206 4.323 4.120 -0.005 0.000 0.304 424 V C -0.195 176.172 176.094 0.455 0.000 1.042 424 V CA -0.829 61.653 62.300 0.303 0.000 0.877 424 V CB 1.612 33.407 31.823 -0.047 0.000 0.996 424 V HN 0.642 nan 8.190 nan 0.000 0.425 425 E N 4.513 125.025 120.200 0.519 0.000 2.229 425 E HA 0.447 4.794 4.350 -0.005 0.000 0.283 425 E C -1.265 175.502 176.600 0.278 0.000 1.030 425 E CA -0.551 56.083 56.400 0.391 0.000 0.836 425 E CB 1.023 30.990 29.700 0.444 0.000 1.068 425 E HN 0.638 nan 8.360 nan 0.000 0.401 426 L N 6.950 128.307 121.223 0.223 0.000 2.297 426 L HA 0.393 4.730 4.340 -0.005 0.000 0.277 426 L C -0.103 176.872 176.870 0.175 0.000 1.040 426 L CA -0.556 54.417 54.840 0.222 0.000 0.867 426 L CB 0.490 42.682 42.059 0.221 0.000 1.244 426 L HN 0.499 nan 8.230 nan 0.000 0.433 427 I N 3.980 124.644 120.570 0.157 0.000 2.416 427 I HA 0.256 4.424 4.170 -0.005 0.000 0.288 427 I C 0.222 176.295 176.117 -0.073 0.000 1.051 427 I CA -0.237 61.091 61.300 0.046 0.000 1.375 427 I CB 0.402 38.408 38.000 0.011 0.000 1.407 427 I HN 0.503 nan 8.210 nan 0.000 0.516 428 R N 4.385 124.821 120.500 -0.107 0.000 2.740 428 R HA 0.792 5.129 4.340 -0.005 0.000 0.282 428 R C 0.263 176.274 176.300 -0.482 0.000 0.969 428 R CA -0.438 55.489 56.100 -0.287 0.000 0.918 428 R CB 1.560 31.819 30.300 -0.067 0.000 1.175 428 R HN 0.912 nan 8.270 nan 0.000 0.464 429 G N 1.776 110.121 108.800 -0.758 0.000 2.464 429 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.216 429 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.216 429 G C -0.827 173.693 174.900 -0.633 0.000 1.186 429 G CA -0.754 43.787 45.100 -0.932 0.000 1.010 429 G HN 0.405 nan 8.290 nan 0.000 0.585 430 R N 1.316 121.515 120.500 -0.501 0.000 2.694 430 R HA 0.360 4.698 4.340 -0.005 0.000 0.268 430 R C -1.499 174.646 176.300 -0.259 0.000 1.061 430 R CA -0.616 55.288 56.100 -0.327 0.000 1.133 430 R CB 0.580 30.741 30.300 -0.233 0.000 1.020 430 R HN 0.313 nan 8.270 nan 0.000 0.475 431 P HA 0.109 nan 4.420 nan 0.000 0.251 431 P C 0.418 177.602 177.300 -0.195 0.000 1.223 431 P CA 0.335 63.334 63.100 -0.168 0.000 0.796 431 P CB 0.481 32.124 31.700 -0.095 0.000 1.068 432 K N 0.126 120.352 120.400 -0.289 0.000 2.366 432 K HA 0.086 4.404 4.320 -0.005 0.000 0.198 432 K C 0.791 177.212 176.600 -0.297 0.000 1.044 432 K CA 0.737 56.850 56.287 -0.290 0.000 0.973 432 K CB 0.204 32.393 32.500 -0.518 0.000 0.767 432 K HN 0.415 nan 8.250 nan 0.000 0.475 436 T N -2.594 111.748 114.554 -0.353 0.000 2.910 436 T HA 0.528 4.875 4.350 -0.005 0.000 0.287 436 T C 1.197 175.706 174.700 -0.318 0.000 1.050 436 T CA -0.943 60.891 62.100 -0.443 0.000 1.011 436 T CB 1.263 69.465 68.868 -1.111 0.000 1.195 436 T HN 0.233 nan 8.240 nan 0.000 0.540 437 I N -2.342 118.130 120.570 -0.164 0.000 3.603 437 I HA 0.389 4.556 4.170 -0.005 0.000 0.297 437 I C 0.305 176.444 176.117 0.037 0.000 1.269 437 I CA -0.757 60.536 61.300 -0.013 0.000 1.361 437 I CB -0.037 38.025 38.000 0.103 0.000 1.063 437 I HN 0.600 nan 8.210 nan 0.000 0.448 438 W N 1.032 122.288 121.300 -0.074 0.000 2.850 438 W HA 0.723 5.381 4.660 -0.004 0.000 0.349 438 W C -1.294 175.161 176.519 -0.107 0.000 1.133 438 W CA -1.059 56.242 57.345 -0.074 0.000 1.117 438 W CB 0.563 29.983 29.460 -0.067 0.000 1.442 438 W HN -0.323 nan 8.180 nan 0.000 0.575 439 T N 1.671 116.367 114.554 0.237 0.000 2.921 439 T HA 0.463 4.811 4.350 -0.005 0.000 0.297 439 T C -1.156 173.707 174.700 0.271 0.000 1.013 439 T CA -0.289 61.867 62.100 0.094 0.000 0.990 439 T CB 1.932 70.781 68.868 -0.031 0.000 1.023 439 T HN 0.547 nan 8.240 nan 0.000 0.447 440 S N 1.098 116.972 115.700 0.290 0.000 2.625 440 S HA 0.876 5.343 4.470 -0.005 0.000 0.271 440 S C -1.036 173.642 174.600 0.130 0.000 1.161 440 S CA -0.485 57.836 58.200 0.202 0.000 0.820 440 S CB 1.687 64.998 63.200 0.185 0.000 1.137 440 S HN 1.076 nan 8.310 nan 0.000 0.470 441 G N 0.997 109.841 108.800 0.073 0.000 2.563 441 G HA2 0.635 4.592 3.960 -0.005 0.000 0.302 441 G HA3 0.635 4.592 3.960 -0.005 0.000 0.302 441 G C -0.568 174.358 174.900 0.043 0.000 1.301 441 G CA -0.182 44.960 45.100 0.069 0.000 0.965 441 G HN 1.084 nan 8.290 nan 0.000 0.480 442 S N -0.649 115.093 115.700 0.070 0.000 2.768 442 S HA 0.883 5.351 4.470 -0.005 0.000 0.300 442 S C 0.149 174.794 174.600 0.075 0.000 1.122 442 S CA 0.036 58.263 58.200 0.044 0.000 0.995 442 S CB 1.687 64.925 63.200 0.063 0.000 1.195 442 S HN 1.753 nan 8.310 nan 0.000 0.547 443 S N -0.284 115.450 115.700 0.057 0.000 2.564 443 S HA 0.784 5.251 4.470 -0.005 0.000 0.274 443 S C -0.652 174.000 174.600 0.087 0.000 1.124 443 S CA -0.997 57.262 58.200 0.099 0.000 0.869 443 S CB 0.864 64.093 63.200 0.048 0.000 1.105 443 S HN 1.321 nan 8.310 nan 0.000 0.472 444 I N -0.731 119.924 120.570 0.142 0.000 2.934 444 I HA 0.918 5.085 4.170 -0.005 0.000 0.306 444 I C -0.727 175.439 176.117 0.082 0.000 1.110 444 I CA -0.915 60.413 61.300 0.047 0.000 1.019 444 I CB 2.262 40.325 38.000 0.106 0.000 1.227 444 I HN 0.904 nan 8.210 nan 0.000 0.434 445 S N 2.385 117.992 115.700 -0.155 0.000 2.556 445 S HA 0.830 5.297 4.470 -0.005 0.000 0.271 445 S C -1.361 172.972 174.600 -0.444 0.000 1.135 445 S CA -0.575 57.611 58.200 -0.024 0.000 0.858 445 S CB 1.860 65.233 63.200 0.288 0.000 1.114 445 S HN 0.579 nan 8.310 nan 0.000 0.468 446 F N -0.311 119.417 119.950 -0.370 0.000 2.599 446 F HA 0.731 5.255 4.527 -0.004 0.000 0.311 446 F C -0.177 175.486 175.800 -0.228 0.000 1.076 446 F CA -0.844 56.953 58.000 -0.339 0.000 0.937 446 F CB 1.925 40.584 39.000 -0.569 0.000 1.282 446 F HN 0.809 nan 8.300 nan 0.000 0.460 447 c N 0.973 119.627 118.600 0.089 0.000 2.561 447 c HA 0.786 5.353 4.570 -0.005 0.000 0.319 447 c C 0.527 174.639 174.090 0.037 0.000 1.198 447 c CA -0.937 55.374 56.329 -0.031 0.000 1.665 447 c CB 1.418 43.735 42.510 -0.321 0.000 2.258 447 c HN 1.016 nan 8.230 nan 0.000 0.493 448 G N 1.511 110.206 108.800 -0.175 0.000 2.403 448 G HA2 0.530 4.487 3.960 -0.005 0.000 0.259 448 G HA3 0.530 4.487 3.960 -0.005 0.000 0.259 448 G C -0.327 174.264 174.900 -0.516 0.000 1.244 448 G CA 0.169 44.808 45.100 -0.768 0.000 0.849 448 G HN 1.222 nan 8.290 nan 0.000 0.532 449 V N -0.183 119.418 119.914 -0.522 0.000 3.167 449 V HA 0.596 4.713 4.120 -0.005 0.000 0.310 449 V C 0.049 175.948 176.094 -0.325 0.000 1.207 449 V CA -1.227 60.877 62.300 -0.327 0.000 1.059 449 V CB 2.253 33.959 31.823 -0.195 0.000 1.079 449 V HN 0.508 nan 8.190 nan 0.000 0.446 450 N N 0.401 118.968 118.700 -0.221 0.000 2.184 450 N HA 0.174 4.911 4.740 -0.005 0.000 0.206 450 N C 0.616 176.053 175.510 -0.121 0.000 1.151 450 N CA 0.586 53.525 53.050 -0.184 0.000 0.878 450 N CB 0.799 39.187 38.487 -0.165 0.000 1.014 450 N HN 0.914 nan 8.380 nan 0.000 0.512 451 S N -0.133 115.505 115.700 -0.102 0.000 2.694 451 S HA 0.318 4.786 4.470 -0.005 0.000 0.278 451 S C -0.088 174.487 174.600 -0.042 0.000 1.152 451 S CA -0.712 57.452 58.200 -0.061 0.000 1.010 451 S CB 1.024 64.197 63.200 -0.046 0.000 1.104 451 S HN -0.084 nan 8.310 nan 0.000 0.547 452 D N 1.680 122.072 120.400 -0.014 0.000 2.424 452 D HA 0.431 5.068 4.640 -0.005 0.000 0.244 452 D C 0.486 176.807 176.300 0.035 0.000 1.134 452 D CA 0.467 54.474 54.000 0.011 0.000 0.881 452 D CB 0.887 41.697 40.800 0.017 0.000 1.191 452 D HN 0.741 nan 8.370 nan 0.000 0.445 453 T N -2.181 112.412 114.554 0.066 0.000 2.804 453 T HA 0.717 5.064 4.350 -0.005 0.000 0.290 453 T C -0.654 174.142 174.700 0.160 0.000 1.099 453 T CA -0.934 61.240 62.100 0.123 0.000 1.011 453 T CB 1.683 70.634 68.868 0.139 0.000 1.291 453 T HN 0.185 nan 8.240 nan 0.000 0.523 454 V N -0.433 119.625 119.914 0.240 0.000 3.012 454 V HA 0.778 4.895 4.120 -0.005 0.000 0.307 454 V C 0.136 176.451 176.094 0.369 0.000 1.166 454 V CA -0.141 62.303 62.300 0.239 0.000 0.974 454 V CB 1.866 33.780 31.823 0.152 0.000 1.040 454 V HN 1.450 nan 8.190 nan 0.000 0.428 455 G N 3.121 112.106 108.800 0.308 0.000 2.476 455 G HA2 0.573 4.530 3.960 -0.005 0.000 0.269 455 G HA3 0.573 4.530 3.960 -0.005 0.000 0.269 455 G C -1.361 173.752 174.900 0.354 0.000 1.195 455 G CA 0.022 45.339 45.100 0.362 0.000 0.843 455 G HN 0.900 nan 8.290 nan 0.000 0.545 456 W N -0.378 120.935 121.300 0.021 0.000 2.822 456 W HA 0.606 5.263 4.660 -0.005 0.000 0.438 456 W C -0.969 175.392 176.519 -0.263 0.000 1.022 456 W CA -0.874 56.281 57.345 -0.317 0.000 1.242 456 W CB 1.101 30.030 29.460 -0.884 0.000 1.445 456 W HN 0.672 nan 8.180 nan 0.000 0.621 457 S N 1.590 116.848 115.700 -0.737 0.000 2.707 457 S HA 0.539 5.006 4.470 -0.005 0.000 0.303 457 S C -1.597 172.594 174.600 -0.682 0.000 1.132 457 S CA -0.426 57.486 58.200 -0.480 0.000 1.046 457 S CB 0.283 63.244 63.200 -0.397 0.000 1.004 457 S HN 0.307 nan 8.310 nan 0.000 0.483 458 W N 6.393 127.695 121.300 0.003 0.000 2.286 458 W HA 0.311 4.968 4.660 -0.005 0.000 0.296 458 W C -2.777 173.778 176.519 0.061 0.000 0.911 458 W CA -1.860 55.502 57.345 0.028 0.000 1.761 458 W CB 0.725 30.306 29.460 0.202 0.000 1.820 458 W HN 0.502 nan 8.180 nan 0.000 0.403 459 P HA 0.086 nan 4.420 nan 0.000 0.279 459 P C 0.794 178.191 177.300 0.162 0.000 1.276 459 P CA -0.037 63.146 63.100 0.138 0.000 0.801 459 P CB 1.521 33.247 31.700 0.044 0.000 1.127 460 D N 0.092 120.600 120.400 0.180 0.000 2.092 460 D HA -0.102 4.535 4.640 -0.005 0.000 0.193 460 D C 1.324 177.715 176.300 0.151 0.000 0.994 460 D CA 2.511 56.615 54.000 0.174 0.000 0.828 460 D CB -0.674 40.247 40.800 0.202 0.000 0.963 460 D HN 0.618 nan 8.370 nan 0.000 0.450 461 G N -0.880 108.009 108.800 0.148 0.000 2.176 461 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.253 461 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.253 461 G C 0.375 175.364 174.900 0.149 0.000 0.979 461 G CA 0.521 45.695 45.100 0.123 0.000 0.641 461 G HN 0.755 nan 8.290 nan 0.000 0.530 462 A N -0.002 122.933 122.820 0.190 0.000 2.351 462 A HA 0.618 4.935 4.320 -0.005 0.000 0.257 462 A C 0.358 178.093 177.584 0.252 0.000 1.087 462 A CA -0.039 52.148 52.037 0.250 0.000 0.798 462 A CB 0.403 19.586 19.000 0.305 0.000 1.033 462 A HN 0.254 nan 8.150 nan 0.000 0.488 463 E N 1.567 121.951 120.200 0.307 0.000 2.055 463 E HA 0.412 4.759 4.350 -0.005 0.000 0.274 463 E C -1.208 175.607 176.600 0.360 0.000 0.949 463 E CA -0.316 56.242 56.400 0.264 0.000 0.775 463 E CB 1.120 30.935 29.700 0.193 0.000 1.097 463 E HN 0.413 nan 8.360 nan 0.000 0.404 464 L N 3.789 125.149 121.223 0.229 0.000 2.352 464 L HA 0.466 4.803 4.340 -0.005 0.000 0.269 464 L C -1.764 175.189 176.870 0.139 0.000 1.034 464 L CA -1.653 53.287 54.840 0.167 0.000 0.806 464 L CB 0.005 42.038 42.059 -0.043 0.000 1.244 464 L HN 0.322 nan 8.230 nan 0.000 0.447 465 P HA 0.370 nan 4.420 nan 0.000 0.279 465 P C -0.919 176.652 177.300 0.452 0.000 1.282 465 P CA -0.444 62.759 63.100 0.171 0.000 0.788 465 P CB 0.447 32.210 31.700 0.105 0.000 1.139 466 F N -1.001 119.101 119.950 0.253 0.000 2.403 466 F HA 0.213 4.737 4.527 -0.004 0.000 0.326 466 F C 2.065 177.939 175.800 0.125 0.000 1.099 466 F CA -1.054 57.062 58.000 0.193 0.000 1.036 466 F CB -0.586 38.541 39.000 0.212 0.000 1.336 466 F HN 0.201 nan 8.300 nan 0.000 0.497 467 T N 1.187 115.869 114.554 0.214 0.000 2.720 467 T HA -0.206 4.141 4.350 -0.005 0.000 0.268 467 T C 2.015 176.790 174.700 0.125 0.000 1.037 467 T CA 1.488 63.652 62.100 0.106 0.000 1.144 467 T CB -0.303 68.574 68.868 0.016 0.000 0.864 467 T HN 0.410 nan 8.240 nan 0.000 0.444 468 I N 0.440 121.106 120.570 0.160 0.000 2.614 468 I HA -0.004 4.163 4.170 -0.005 0.000 0.258 468 I C -0.243 175.981 176.117 0.178 0.000 1.189 468 I CA 0.770 62.153 61.300 0.138 0.000 1.462 468 I CB -0.227 37.846 38.000 0.121 0.000 1.092 468 I HN 0.177 nan 8.210 nan 0.000 0.442 469 D N 0.000 120.552 120.400 0.253 0.000 6.856 469 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 469 D CA 0.000 54.136 54.000 0.227 0.000 0.868 469 D CB 0.000 40.874 40.800 0.123 0.000 0.688 469 D HN 0.000 nan 8.370 nan 0.000 0.683