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 2hch_1_B DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXGTSEF LNKXXXXXXX XXSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.959 174.900 0.099 0.000 0.946 65 G CA 0.000 45.199 45.100 0.165 0.000 0.502 66 S N 0.753 116.504 115.700 0.085 0.000 2.568 66 S HA 0.110 4.580 4.470 -0.000 0.000 0.232 66 S C 1.576 176.160 174.600 -0.028 0.000 0.975 66 S CA 0.497 58.691 58.200 -0.009 0.000 0.949 66 S CB -0.435 62.766 63.200 0.002 0.000 0.829 66 S HN 0.928 nan 8.310 nan 0.000 0.479 67 H N 1.754 120.817 119.070 -0.012 0.000 2.387 67 H HA -0.000 4.555 4.556 -0.000 0.000 0.299 67 H C 1.696 177.010 175.328 -0.024 0.000 1.090 67 H CA 1.314 57.352 56.048 -0.017 0.000 1.332 67 H CB -0.646 29.108 29.762 -0.013 0.000 1.386 67 H HN 0.316 nan 8.280 nan 0.000 0.516 68 M N 0.641 119.868 119.600 -0.621 0.000 2.065 68 M HA -0.107 4.373 4.480 -0.000 0.000 0.259 68 M C 2.733 178.925 176.300 -0.180 0.000 1.069 68 M CA 1.099 56.181 55.300 -0.364 0.000 1.110 68 M CB -0.660 31.717 32.600 -0.372 0.000 1.328 68 M HN 0.288 nan 8.290 nan 0.000 0.405 69 L N -0.904 120.230 121.223 -0.149 0.000 2.109 69 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 69 L C 2.697 179.525 176.870 -0.071 0.000 1.086 69 L CA 0.933 55.717 54.840 -0.094 0.000 0.760 69 L CB -0.372 41.644 42.059 -0.072 0.000 0.910 69 L HN 0.303 nan 8.230 nan 0.000 0.437 70 R N 0.054 120.522 120.500 -0.054 0.000 2.081 70 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 70 R C 2.110 178.388 176.300 -0.036 0.000 1.131 70 R CA 1.653 57.734 56.100 -0.031 0.000 0.960 70 R CB -0.365 29.932 30.300 -0.006 0.000 0.856 70 R HN 0.410 nan 8.270 nan 0.000 0.436 71 E N 0.738 120.916 120.200 -0.038 0.000 2.479 71 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 71 E C 0.880 177.429 176.600 -0.086 0.000 1.049 71 E CA 0.791 57.164 56.400 -0.045 0.000 0.870 71 E CB -0.294 29.396 29.700 -0.016 0.000 0.944 71 E HN 0.367 nan 8.360 nan 0.000 0.492 72 K N -0.111 120.227 120.400 -0.103 0.000 3.069 72 K HA -0.222 4.098 4.320 -0.000 0.000 0.267 72 K C 1.461 177.934 176.600 -0.211 0.000 1.082 72 K CA 1.302 57.503 56.287 -0.144 0.000 0.782 72 K CB -3.321 29.096 32.500 -0.139 0.000 1.230 72 K HN 0.732 nan 8.250 nan 0.000 0.488 73 S N -0.261 115.329 115.700 -0.184 0.000 2.500 73 S HA -0.106 4.364 4.470 -0.000 0.000 0.239 73 S C 1.555 175.957 174.600 -0.331 0.000 0.989 73 S CA 1.288 59.356 58.200 -0.220 0.000 0.951 73 S CB 0.063 63.201 63.200 -0.104 0.000 0.759 73 S HN 0.859 nan 8.310 nan 0.000 0.523 74 E N 0.499 120.541 120.200 -0.264 0.000 2.474 74 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 74 E C 0.054 176.462 176.600 -0.321 0.000 1.041 74 E CA 0.302 56.597 56.400 -0.174 0.000 0.874 74 E CB 0.293 29.973 29.700 -0.033 0.000 0.914 74 E HN 0.356 nan 8.360 nan 0.000 0.498 75 K N 0.994 121.081 120.400 -0.522 0.000 2.211 75 K HA 0.348 4.668 4.320 -0.000 0.000 0.275 75 K C -0.890 175.220 176.600 -0.817 0.000 1.024 75 K CA -0.278 55.710 56.287 -0.499 0.000 0.887 75 K CB 0.940 33.255 32.500 -0.308 0.000 1.084 75 K HN -0.144 nan 8.250 nan 0.000 0.463 76 F N 0.605 120.163 119.950 -0.654 0.000 2.598 76 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 76 F C 0.211 175.492 175.800 -0.865 0.000 1.057 76 F CA -1.120 56.399 58.000 -0.803 0.000 0.957 76 F CB 1.508 39.803 39.000 -1.175 0.000 1.278 76 F HN 0.410 nan 8.300 nan 0.000 0.484 77 A N 0.945 123.574 122.820 -0.318 0.000 2.340 77 A HA 0.754 5.074 4.320 -0.000 0.000 0.331 77 A C -1.213 176.370 177.584 -0.001 0.000 1.140 77 A CA -0.565 51.378 52.037 -0.156 0.000 0.801 77 A CB 0.422 19.404 19.000 -0.030 0.000 1.234 77 A HN 0.572 nan 8.150 nan 0.000 0.469 78 F N 0.734 120.813 119.950 0.214 0.000 2.450 78 F HA 0.239 4.766 4.527 -0.000 0.000 0.339 78 F C 1.296 177.197 175.800 0.168 0.000 1.146 78 F CA 0.616 58.796 58.000 0.299 0.000 1.267 78 F CB 0.848 39.990 39.000 0.235 0.000 1.178 78 F HN 0.695 nan 8.300 nan 0.000 0.585 79 Q N 1.796 121.826 119.800 0.384 0.000 2.392 79 Q HA 0.216 4.556 4.340 -0.000 0.000 0.262 79 Q C 0.957 177.056 176.000 0.165 0.000 1.003 79 Q CA 0.093 56.027 55.803 0.219 0.000 0.888 79 Q CB 1.409 30.258 28.738 0.184 0.000 1.260 79 Q HN 0.898 nan 8.270 nan 0.000 0.435 80 A N 3.711 126.595 122.820 0.107 0.000 1.903 80 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 80 A C 1.622 179.229 177.584 0.039 0.000 1.191 80 A CA 2.174 54.251 52.037 0.066 0.000 0.638 80 A CB -0.600 18.430 19.000 0.050 0.000 0.823 80 A HN 0.930 nan 8.150 nan 0.000 0.451 81 E N -0.408 119.819 120.200 0.045 0.000 2.160 81 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 81 E C 1.935 178.525 176.600 -0.018 0.000 0.991 81 E CA 1.215 57.631 56.400 0.026 0.000 0.810 81 E CB -0.482 29.244 29.700 0.044 0.000 0.742 81 E HN 0.408 nan 8.360 nan 0.000 0.466 82 V N 1.492 121.392 119.914 -0.024 0.000 2.379 82 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 82 V C 1.759 177.680 176.094 -0.289 0.000 1.044 82 V CA 1.603 63.794 62.300 -0.182 0.000 1.036 82 V CB -0.520 31.256 31.823 -0.079 0.000 0.664 82 V HN 0.278 nan 8.190 nan 0.000 0.453 83 N N 0.683 119.281 118.700 -0.170 0.000 2.069 83 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 83 N C 1.972 177.390 175.510 -0.154 0.000 1.031 83 N CA 1.543 54.477 53.050 -0.194 0.000 0.852 83 N CB -0.376 38.065 38.487 -0.077 0.000 1.018 83 N HN 0.487 nan 8.380 nan 0.000 0.423 84 R N 0.113 120.561 120.500 -0.086 0.000 2.091 84 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 84 R C 2.123 178.394 176.300 -0.049 0.000 1.136 84 R CA 1.242 57.312 56.100 -0.051 0.000 0.959 84 R CB -0.345 29.946 30.300 -0.014 0.000 0.856 84 R HN 0.196 nan 8.270 nan 0.000 0.437 85 M N 0.577 120.137 119.600 -0.067 0.000 2.132 85 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 85 M C 2.037 178.301 176.300 -0.060 0.000 1.065 85 M CA 1.671 56.956 55.300 -0.026 0.000 1.122 85 M CB -0.121 32.456 32.600 -0.038 0.000 1.365 85 M HN 0.061 nan 8.290 nan 0.000 0.411 86 M N -0.553 118.929 119.600 -0.197 0.000 2.117 86 M HA -0.260 4.219 4.480 -0.000 0.000 0.262 86 M C 2.050 178.304 176.300 -0.077 0.000 1.065 86 M CA 1.783 56.982 55.300 -0.169 0.000 1.114 86 M CB -0.460 31.926 32.600 -0.357 0.000 1.361 86 M HN 0.217 nan 8.290 nan 0.000 0.408 87 K N 0.400 120.746 120.400 -0.090 0.000 2.026 87 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 87 K C 1.893 178.491 176.600 -0.004 0.000 1.048 87 K CA 1.174 57.431 56.287 -0.051 0.000 0.929 87 K CB -0.299 32.167 32.500 -0.057 0.000 0.713 87 K HN 0.307 nan 8.250 nan 0.000 0.439 88 L N 0.936 122.166 121.223 0.010 0.000 2.012 88 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 88 L C 2.430 179.343 176.870 0.072 0.000 1.073 88 L CA 1.295 56.158 54.840 0.038 0.000 0.748 88 L CB -0.505 41.584 42.059 0.050 0.000 0.891 88 L HN 0.206 nan 8.230 nan 0.000 0.431 89 I N -0.109 120.518 120.570 0.094 0.000 2.208 89 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 89 I C 2.413 178.602 176.117 0.120 0.000 1.097 89 I CA 1.671 63.047 61.300 0.126 0.000 1.363 89 I CB -0.200 37.893 38.000 0.156 0.000 1.051 89 I HN 0.230 nan 8.210 nan 0.000 0.413 90 I N 0.618 121.247 120.570 0.098 0.000 2.439 90 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 90 I C 1.992 178.185 176.117 0.127 0.000 1.139 90 I CA 0.922 62.285 61.300 0.106 0.000 1.438 90 I CB -0.424 37.614 38.000 0.063 0.000 1.085 90 I HN 0.316 nan 8.210 nan 0.000 0.427 91 N N 0.497 119.252 118.700 0.093 0.000 2.250 91 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 91 N C 1.961 177.603 175.510 0.221 0.000 1.017 91 N CA 1.707 54.806 53.050 0.081 0.000 0.866 91 N CB -0.271 38.229 38.487 0.022 0.000 0.985 91 N HN 0.339 nan 8.380 nan 0.000 0.429 92 S N -0.246 115.570 115.700 0.194 0.000 2.501 92 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 92 S C 1.587 176.288 174.600 0.168 0.000 0.997 92 S CA 0.049 58.369 58.200 0.200 0.000 0.919 92 S CB -0.084 63.177 63.200 0.103 0.000 0.778 92 S HN 0.151 nan 8.310 nan 0.000 0.523 93 L N 0.951 122.276 121.223 0.169 0.000 2.693 93 L HA 0.300 4.640 4.340 -0.000 0.000 0.235 93 L C 1.783 178.675 176.870 0.036 0.000 1.127 93 L CA -0.152 54.730 54.840 0.071 0.000 0.914 93 L CB -0.391 41.722 42.059 0.089 0.000 1.193 93 L HN 0.432 nan 8.230 nan 0.000 0.502 94 Y N 0.084 120.418 120.300 0.057 0.000 2.365 94 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 94 Y C 2.272 178.212 175.900 0.066 0.000 1.162 94 Y CA 1.323 59.458 58.100 0.058 0.000 1.260 94 Y CB -0.829 37.657 38.460 0.043 0.000 0.976 94 Y HN 0.053 nan 8.280 nan 0.000 0.548 95 K N 0.763 120.712 120.400 -0.752 0.000 2.361 95 K HA 0.113 4.433 4.320 -0.000 0.000 0.196 95 K C 0.967 177.468 176.600 -0.165 0.000 1.039 95 K CA 0.856 56.843 56.287 -0.500 0.000 1.001 95 K CB -0.163 31.944 32.500 -0.655 0.000 0.795 95 K HN 0.533 nan 8.250 nan 0.000 0.495 96 N N 0.431 119.074 118.700 -0.094 0.000 2.642 96 N HA 0.125 4.865 4.740 -0.000 0.000 0.308 96 N C 0.007 175.575 175.510 0.096 0.000 1.914 96 N CA -0.081 52.981 53.050 0.019 0.000 0.893 96 N CB 0.419 38.910 38.487 0.007 0.000 1.322 96 N HN 0.328 nan 8.380 nan 0.000 0.490 97 K N 0.333 120.815 120.400 0.138 0.000 2.152 97 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 97 K C 1.464 178.256 176.600 0.320 0.000 1.048 97 K CA 1.442 57.848 56.287 0.198 0.000 0.933 97 K CB 0.163 32.784 32.500 0.202 0.000 0.721 97 K HN 0.520 nan 8.250 nan 0.000 0.447 98 E N 1.588 122.019 120.200 0.386 0.000 2.333 98 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 98 E C 1.723 178.454 176.600 0.218 0.000 1.010 98 E CA 1.303 57.967 56.400 0.439 0.000 0.841 98 E CB -0.768 29.206 29.700 0.457 0.000 0.757 98 E HN 0.499 nan 8.360 nan 0.000 0.508 99 I N -0.104 120.545 120.570 0.132 0.000 2.850 99 I HA -0.126 4.044 4.170 -0.000 0.000 0.266 99 I C 2.190 178.184 176.117 -0.206 0.000 1.257 99 I CA 0.728 61.962 61.300 -0.111 0.000 1.465 99 I CB -0.975 36.992 38.000 -0.055 0.000 1.091 99 I HN 0.169 nan 8.210 nan 0.000 0.467 100 F N 0.871 120.735 119.950 -0.142 0.000 2.126 100 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 100 F C 1.945 177.636 175.800 -0.182 0.000 1.096 100 F CA 1.354 59.249 58.000 -0.175 0.000 1.255 100 F CB -1.215 37.661 39.000 -0.206 0.000 0.997 100 F HN 0.153 nan 8.300 nan 0.000 0.479 101 L N 1.177 121.418 121.223 -1.637 0.000 2.046 101 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 101 L C 2.785 179.345 176.870 -0.516 0.000 1.077 101 L CA 1.770 55.942 54.840 -1.112 0.000 0.747 101 L CB -1.038 40.511 42.059 -0.851 0.000 0.896 101 L HN 0.338 nan 8.230 nan 0.000 0.432 102 R N -0.801 119.258 120.500 -0.735 0.000 2.081 102 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 102 R C 1.990 178.052 176.300 -0.396 0.000 1.131 102 R CA 1.433 57.035 56.100 -0.830 0.000 0.960 102 R CB -0.066 29.338 30.300 -1.493 0.000 0.856 102 R HN 0.376 nan 8.270 nan 0.000 0.436 103 E N 0.848 120.849 120.200 -0.331 0.000 2.072 103 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 103 E C 2.132 178.656 176.600 -0.127 0.000 0.985 103 E CA 0.973 57.265 56.400 -0.180 0.000 0.801 103 E CB -0.251 29.374 29.700 -0.125 0.000 0.750 103 E HN 0.414 nan 8.360 nan 0.000 0.452 104 L N 0.413 121.553 121.223 -0.139 0.000 2.141 104 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 104 L C 2.486 179.318 176.870 -0.063 0.000 1.094 104 L CA 0.732 55.528 54.840 -0.072 0.000 0.763 104 L CB -0.329 41.693 42.059 -0.061 0.000 0.908 104 L HN 0.081 nan 8.230 nan 0.000 0.437 105 I N -1.116 119.403 120.570 -0.085 0.000 2.353 105 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 105 I C 2.567 178.667 176.117 -0.027 0.000 1.119 105 I CA 0.888 62.163 61.300 -0.042 0.000 1.417 105 I CB -0.133 37.855 38.000 -0.020 0.000 1.078 105 I HN 0.138 nan 8.210 nan 0.000 0.421 106 S N 0.786 116.457 115.700 -0.048 0.000 2.368 106 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 106 S C 1.758 176.340 174.600 -0.030 0.000 1.029 106 S CA 1.193 59.377 58.200 -0.027 0.000 0.988 106 S CB -0.299 62.874 63.200 -0.045 0.000 0.838 106 S HN 0.418 nan 8.310 nan 0.000 0.462 107 N N 2.049 120.721 118.700 -0.047 0.000 2.104 107 N HA -0.027 4.713 4.740 -0.000 0.000 0.190 107 N C 1.776 177.247 175.510 -0.066 0.000 1.024 107 N CA 1.374 54.388 53.050 -0.059 0.000 0.853 107 N CB -0.672 37.782 38.487 -0.055 0.000 1.008 107 N HN 0.406 nan 8.380 nan 0.000 0.424 108 A N -0.081 122.704 122.820 -0.057 0.000 1.933 108 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 108 A C 2.445 179.972 177.584 -0.095 0.000 1.175 108 A CA 1.976 53.967 52.037 -0.078 0.000 0.628 108 A CB -0.920 18.045 19.000 -0.059 0.000 0.814 108 A HN 0.329 nan 8.150 nan 0.000 0.444 109 S N -0.307 115.379 115.700 -0.023 0.000 2.368 109 S HA -0.175 4.294 4.470 -0.000 0.000 0.225 109 S C 1.639 176.262 174.600 0.038 0.000 1.030 109 S CA 1.683 59.922 58.200 0.066 0.000 0.999 109 S CB -0.496 62.798 63.200 0.157 0.000 0.844 109 S HN 0.570 nan 8.310 nan 0.000 0.459 110 D N 1.530 121.930 120.400 0.001 0.000 2.117 110 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 110 D C 2.234 178.495 176.300 -0.064 0.000 0.987 110 D CA 1.261 55.254 54.000 -0.012 0.000 0.829 110 D CB -0.729 40.052 40.800 -0.033 0.000 0.961 110 D HN 0.474 nan 8.370 nan 0.000 0.460 111 A N 0.646 123.401 122.820 -0.109 0.000 1.908 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 111 A C 2.357 179.819 177.584 -0.203 0.000 1.181 111 A CA 1.103 53.054 52.037 -0.144 0.000 0.627 111 A CB -0.823 18.086 19.000 -0.150 0.000 0.818 111 A HN 0.225 nan 8.150 nan 0.000 0.445 112 L N -0.703 120.323 121.223 -0.329 0.000 2.056 112 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 112 L C 2.113 178.779 176.870 -0.340 0.000 1.078 112 L CA 1.316 55.810 54.840 -0.577 0.000 0.749 112 L CB -0.635 40.584 42.059 -1.400 0.000 0.901 112 L HN 0.298 nan 8.230 nan 0.000 0.433 113 D N 0.321 120.663 120.400 -0.096 0.000 2.149 113 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 113 D C 2.181 178.490 176.300 0.015 0.000 0.990 113 D CA 1.176 55.240 54.000 0.106 0.000 0.839 113 D CB -0.010 40.871 40.800 0.136 0.000 0.948 113 D HN 0.281 nan 8.370 nan 0.000 0.460 114 K N 0.033 120.409 120.400 -0.040 0.000 2.026 114 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 114 K C 2.091 178.657 176.600 -0.057 0.000 1.048 114 K CA 0.534 56.795 56.287 -0.044 0.000 0.929 114 K CB -0.113 32.351 32.500 -0.059 0.000 0.713 114 K HN 0.054 nan 8.250 nan 0.000 0.439 115 I N 1.317 121.830 120.570 -0.095 0.000 2.546 115 I HA -0.165 4.005 4.170 -0.000 0.000 0.255 115 I C 2.228 178.310 176.117 -0.059 0.000 1.163 115 I CA 1.096 62.335 61.300 -0.101 0.000 1.457 115 I CB -0.165 37.749 38.000 -0.143 0.000 1.092 115 I HN 0.025 nan 8.210 nan 0.000 0.434 116 R N -0.127 120.353 120.500 -0.033 0.000 2.075 116 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 116 R C 2.248 178.559 176.300 0.018 0.000 1.126 116 R CA 1.513 57.625 56.100 0.021 0.000 0.963 116 R CB -0.254 30.111 30.300 0.108 0.000 0.858 116 R HN 0.350 nan 8.270 nan 0.000 0.435 117 L N 0.233 121.465 121.223 0.014 0.000 2.093 117 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 117 L C 2.301 179.170 176.870 -0.002 0.000 1.085 117 L CA 1.076 55.922 54.840 0.009 0.000 0.755 117 L CB -0.227 41.837 42.059 0.008 0.000 0.904 117 L HN 0.251 nan 8.230 nan 0.000 0.435 118 I N -0.483 120.079 120.570 -0.013 0.000 2.394 118 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 118 I C 2.630 178.738 176.117 -0.015 0.000 1.136 118 I CA 1.434 62.724 61.300 -0.017 0.000 1.425 118 I CB -0.217 37.763 38.000 -0.034 0.000 1.079 118 I HN 0.339 nan 8.210 nan 0.000 0.425 119 S N 0.811 116.502 115.700 -0.015 0.000 2.481 119 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 119 S C 1.892 176.491 174.600 -0.002 0.000 0.996 119 S CA 0.467 58.660 58.200 -0.011 0.000 0.942 119 S CB -0.554 62.640 63.200 -0.009 0.000 0.768 119 S HN 0.409 nan 8.310 nan 0.000 0.520 120 L N 1.745 122.968 121.223 0.001 0.000 2.046 120 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 120 L C 3.123 179.994 176.870 0.002 0.000 1.077 120 L CA 1.755 56.597 54.840 0.004 0.000 0.747 120 L CB -1.083 40.979 42.059 0.005 0.000 0.896 120 L HN 0.622 nan 8.230 nan 0.000 0.432 121 T N -5.009 109.545 114.554 0.000 0.000 3.031 121 T HA -0.007 4.343 4.350 -0.000 0.000 0.254 121 T C 0.680 175.380 174.700 -0.000 0.000 1.060 121 T CA -0.125 61.975 62.100 0.000 0.000 1.135 121 T CB 0.045 68.913 68.868 0.001 0.000 0.896 121 T HN 0.021 nan 8.240 nan 0.000 0.472 122 D N 1.233 121.631 120.400 -0.003 0.000 2.193 122 D HA 0.508 5.148 4.640 -0.000 0.000 0.244 122 D C 1.027 177.324 176.300 -0.005 0.000 1.064 122 D CA 0.116 54.114 54.000 -0.003 0.000 0.845 122 D CB 1.794 42.591 40.800 -0.005 0.000 1.148 122 D HN 0.340 nan 8.370 nan 0.000 0.464 123 E N 3.240 123.438 120.200 -0.003 0.000 2.216 123 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 123 E C 1.107 177.704 176.600 -0.005 0.000 0.988 123 E CA 0.861 57.260 56.400 -0.003 0.000 0.834 123 E CB -0.652 29.047 29.700 -0.001 0.000 0.772 123 E HN 0.696 nan 8.360 nan 0.000 0.479 124 N N -0.469 118.228 118.700 -0.006 0.000 2.251 124 N HA 0.365 5.105 4.740 -0.000 0.000 0.217 124 N C 1.721 177.222 175.510 -0.015 0.000 1.124 124 N CA 0.729 53.775 53.050 -0.008 0.000 0.843 124 N CB 0.711 39.196 38.487 -0.004 0.000 1.024 124 N HN 0.293 nan 8.380 nan 0.000 0.501 125 A N 1.244 124.053 122.820 -0.019 0.000 1.940 125 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 125 A C 1.994 179.551 177.584 -0.046 0.000 1.176 125 A CA 0.791 52.807 52.037 -0.035 0.000 0.631 125 A CB -0.396 18.583 19.000 -0.035 0.000 0.814 125 A HN 0.332 nan 8.150 nan 0.000 0.446 126 L N -0.885 120.318 121.223 -0.034 0.000 2.653 126 L HA 0.172 4.512 4.340 -0.000 0.000 0.231 126 L C 2.460 179.312 176.870 -0.029 0.000 1.153 126 L CA 0.240 55.058 54.840 -0.037 0.000 0.933 126 L CB -0.312 41.730 42.059 -0.028 0.000 1.175 126 L HN 0.404 nan 8.230 nan 0.000 0.473 127 A N 1.048 123.854 122.820 -0.024 0.000 1.892 127 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 127 A C 2.333 179.906 177.584 -0.018 0.000 1.188 127 A CA 2.080 54.107 52.037 -0.016 0.000 0.631 127 A CB -1.033 17.960 19.000 -0.011 0.000 0.822 127 A HN 0.448 nan 8.150 nan 0.000 0.447 128 G N -1.839 106.947 108.800 -0.025 0.000 2.498 128 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 128 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 128 G C 0.530 175.414 174.900 -0.027 0.000 1.119 128 G CA 0.942 46.028 45.100 -0.024 0.000 0.766 128 G HN 0.535 nan 8.290 nan 0.000 0.552 129 N N -1.215 117.466 118.700 -0.033 0.000 2.929 129 N HA 0.027 4.767 4.740 -0.000 0.000 0.245 129 N C 0.020 175.510 175.510 -0.033 0.000 1.081 129 N CA -0.407 52.623 53.050 -0.033 0.000 1.048 129 N CB 1.674 40.134 38.487 -0.045 0.000 1.629 129 N HN -0.063 nan 8.380 nan 0.000 0.598 130 E N 1.974 122.161 120.200 -0.022 0.000 2.158 130 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 130 E C 0.122 176.714 176.600 -0.013 0.000 0.982 130 E CA 1.026 57.418 56.400 -0.014 0.000 0.823 130 E CB 0.158 29.855 29.700 -0.005 0.000 0.766 130 E HN 0.721 nan 8.360 nan 0.000 0.468 131 E N 0.209 120.399 120.200 -0.017 0.000 2.374 131 E HA 0.156 4.506 4.350 -0.000 0.000 0.260 131 E C -0.488 176.094 176.600 -0.031 0.000 1.101 131 E CA -0.267 56.127 56.400 -0.010 0.000 0.907 131 E CB 0.796 30.489 29.700 -0.012 0.000 1.014 131 E HN 0.106 nan 8.360 nan 0.000 0.427 132 L N 2.636 123.854 121.223 -0.008 0.000 2.433 132 L HA 0.325 4.665 4.340 -0.000 0.000 0.256 132 L C -0.416 176.438 176.870 -0.027 0.000 1.063 132 L CA -0.495 54.304 54.840 -0.068 0.000 0.922 132 L CB 1.010 43.060 42.059 -0.015 0.000 1.238 132 L HN 0.789 nan 8.230 nan 0.000 0.466 133 T N -1.395 113.123 114.554 -0.061 0.000 2.804 133 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 133 T C -0.631 174.026 174.700 -0.072 0.000 1.099 133 T CA -0.816 61.277 62.100 -0.012 0.000 1.011 133 T CB 2.588 71.506 68.868 0.083 0.000 1.291 133 T HN -0.063 nan 8.240 nan 0.000 0.523 134 V N 1.184 121.068 119.914 -0.049 0.000 2.569 134 V HA 0.562 4.682 4.120 -0.000 0.000 0.301 134 V C -0.754 175.312 176.094 -0.047 0.000 1.044 134 V CA -0.837 61.430 62.300 -0.056 0.000 0.874 134 V CB 1.681 33.481 31.823 -0.037 0.000 1.002 134 V HN 0.892 nan 8.190 nan 0.000 0.424 135 K N 5.453 125.805 120.400 -0.080 0.000 2.376 135 K HA 0.702 5.022 4.320 -0.000 0.000 0.257 135 K C -1.204 175.471 176.600 0.125 0.000 0.939 135 K CA -0.514 55.693 56.287 -0.134 0.000 0.809 135 K CB 2.607 34.695 32.500 -0.687 0.000 1.121 135 K HN 0.530 nan 8.250 nan 0.000 0.425 136 I N 2.753 123.503 120.570 0.299 0.000 2.377 136 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 136 I C -0.414 176.006 176.117 0.505 0.000 0.987 136 I CA -0.717 60.788 61.300 0.341 0.000 1.185 136 I CB 1.604 39.755 38.000 0.252 0.000 1.341 136 I HN 0.454 nan 8.210 nan 0.000 0.455 137 K N 5.673 126.332 120.400 0.432 0.000 2.482 137 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 137 K C -1.581 175.225 176.600 0.343 0.000 0.936 137 K CA -0.442 56.099 56.287 0.422 0.000 0.791 137 K CB 1.769 34.464 32.500 0.324 0.000 1.213 137 K HN 0.654 nan 8.250 nan 0.000 0.428 138 C N 2.093 121.584 119.300 0.318 0.000 2.370 138 C HA 0.446 4.906 4.460 -0.000 0.000 0.354 138 C C -0.363 174.742 174.990 0.191 0.000 1.218 138 C CA -0.444 58.717 59.018 0.240 0.000 2.154 138 C CB 0.634 28.521 27.740 0.244 0.000 2.391 138 C HN 0.791 nan 8.230 nan 0.000 0.540 139 D N 1.285 121.763 120.400 0.131 0.000 2.468 139 D HA 0.117 4.757 4.640 -0.000 0.000 0.272 139 D C 0.739 177.076 176.300 0.062 0.000 1.221 139 D CA -0.242 53.809 54.000 0.085 0.000 0.860 139 D CB 0.398 41.262 40.800 0.107 0.000 1.190 139 D HN 0.602 nan 8.370 nan 0.000 0.509 140 K N 1.479 121.921 120.400 0.070 0.000 2.063 140 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 140 K C 1.525 178.150 176.600 0.040 0.000 1.048 140 K CA 1.221 57.545 56.287 0.062 0.000 0.928 140 K CB 0.266 32.811 32.500 0.075 0.000 0.713 140 K HN 0.340 nan 8.250 nan 0.000 0.442 141 E N 0.414 120.630 120.200 0.028 0.000 2.153 141 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 141 E C 1.143 177.754 176.600 0.018 0.000 0.988 141 E CA 1.198 57.608 56.400 0.017 0.000 0.811 141 E CB 0.225 29.927 29.700 0.002 0.000 0.746 141 E HN 0.229 nan 8.360 nan 0.000 0.466 142 K N -0.095 120.319 120.400 0.023 0.000 2.374 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 142 K C 0.309 176.920 176.600 0.019 0.000 1.023 142 K CA 0.324 56.625 56.287 0.024 0.000 1.103 142 K CB 0.312 32.834 32.500 0.036 0.000 0.848 142 K HN 0.040 nan 8.250 nan 0.000 0.528 143 N N 1.154 119.866 118.700 0.021 0.000 2.754 143 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 143 N C -1.326 174.179 175.510 -0.008 0.000 1.093 143 N CA 0.587 53.648 53.050 0.017 0.000 0.699 143 N CB -1.395 37.102 38.487 0.017 0.000 1.016 143 N HN 0.133 nan 8.380 nan 0.000 0.552 144 L N -0.434 120.771 121.223 -0.029 0.000 2.333 144 L HA 0.743 5.083 4.340 -0.000 0.000 0.269 144 L C -0.239 176.537 176.870 -0.156 0.000 1.010 144 L CA -1.264 53.493 54.840 -0.137 0.000 0.818 144 L CB 1.651 43.574 42.059 -0.228 0.000 1.306 144 L HN 0.081 nan 8.230 nan 0.000 0.430 145 L N 1.667 122.751 121.223 -0.233 0.000 2.409 145 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 145 L C -1.043 175.712 176.870 -0.192 0.000 0.980 145 L CA -0.016 54.771 54.840 -0.088 0.000 0.826 145 L CB 1.309 43.406 42.059 0.063 0.000 1.268 145 L HN 0.426 nan 8.230 nan 0.000 0.407 146 H N 4.420 123.567 119.070 0.129 0.000 2.469 146 H HA 0.657 5.213 4.556 -0.000 0.000 0.342 146 H C -1.118 174.286 175.328 0.126 0.000 1.115 146 H CA -0.659 55.457 56.048 0.113 0.000 1.204 146 H CB 2.412 32.234 29.762 0.100 0.000 1.492 146 H HN 0.390 nan 8.280 nan 0.000 0.499 147 V N 3.735 123.778 119.914 0.215 0.000 2.419 147 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 147 V C -0.077 176.078 176.094 0.101 0.000 1.017 147 V CA -0.542 61.842 62.300 0.140 0.000 0.844 147 V CB 1.541 33.418 31.823 0.090 0.000 1.011 147 V HN 0.782 nan 8.190 nan 0.000 0.429 148 T N 3.897 118.497 114.554 0.077 0.000 2.797 148 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 148 T C -0.633 174.050 174.700 -0.028 0.000 0.991 148 T CA -0.537 61.578 62.100 0.024 0.000 0.979 148 T CB 1.556 70.434 68.868 0.017 0.000 0.943 148 T HN 0.911 nan 8.240 nan 0.000 0.444 149 D N -0.112 120.258 120.400 -0.051 0.000 2.490 149 D HA 0.442 5.082 4.640 -0.000 0.000 0.232 149 D C 0.379 176.615 176.300 -0.107 0.000 1.053 149 D CA -0.845 53.099 54.000 -0.093 0.000 0.914 149 D CB 1.093 41.825 40.800 -0.113 0.000 1.431 149 D HN 0.390 nan 8.370 nan 0.000 0.483 150 T N -1.288 113.184 114.554 -0.137 0.000 3.260 150 T HA 0.488 4.838 4.350 -0.000 0.000 0.254 150 T C 0.975 175.573 174.700 -0.170 0.000 0.951 150 T CA -0.498 61.523 62.100 -0.132 0.000 0.918 150 T CB -0.276 68.523 68.868 -0.116 0.000 1.098 150 T HN 0.519 nan 8.240 nan 0.000 0.563 151 G N 0.665 109.353 108.800 -0.187 0.000 2.468 151 G HA2 0.278 4.238 3.960 -0.000 0.000 0.264 151 G HA3 0.278 4.238 3.960 -0.000 0.000 0.264 151 G C 1.094 175.883 174.900 -0.186 0.000 1.460 151 G CA -0.111 44.862 45.100 -0.210 0.000 1.060 151 G HN 0.228 nan 8.290 nan 0.000 0.543 152 V N 0.203 120.006 119.914 -0.186 0.000 2.913 152 V HA 0.290 4.410 4.120 -0.000 0.000 0.260 152 V C 1.580 177.519 176.094 -0.258 0.000 1.098 152 V CA 2.167 64.328 62.300 -0.231 0.000 1.121 152 V CB -1.314 30.403 31.823 -0.178 0.000 0.714 152 V HN 1.943 nan 8.190 nan 0.000 0.487 153 G N 0.034 108.748 108.800 -0.143 0.000 2.877 153 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.279 153 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.279 153 G C -0.571 174.356 174.900 0.045 0.000 1.431 153 G CA 0.233 45.292 45.100 -0.067 0.000 0.883 153 G HN 0.526 nan 8.290 nan 0.000 0.547 154 M N 0.730 120.367 119.600 0.061 0.000 2.457 154 M HA 0.484 4.964 4.480 -0.000 0.000 0.300 154 M C 0.724 177.020 176.300 -0.006 0.000 1.141 154 M CA -0.399 54.920 55.300 0.031 0.000 0.901 154 M CB 2.623 35.160 32.600 -0.106 0.000 1.687 154 M HN 1.069 nan 8.290 nan 0.000 0.449 155 T N -1.777 112.693 114.554 -0.140 0.000 2.849 155 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 155 T C 1.000 175.559 174.700 -0.236 0.000 1.004 155 T CA -0.588 61.385 62.100 -0.211 0.000 1.021 155 T CB 1.376 70.058 68.868 -0.311 0.000 1.013 155 T HN 0.862 nan 8.240 nan 0.000 0.527 156 R N 0.659 120.929 120.500 -0.383 0.000 2.096 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 156 R C 2.635 178.798 176.300 -0.229 0.000 1.139 156 R CA 2.328 58.159 56.100 -0.448 0.000 0.952 156 R CB -1.247 28.599 30.300 -0.757 0.000 0.854 156 R HN 0.918 nan 8.270 nan 0.000 0.436 157 E N 1.224 121.308 120.200 -0.194 0.000 2.118 157 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 157 E C 1.740 178.249 176.600 -0.153 0.000 0.992 157 E CA 1.694 58.010 56.400 -0.140 0.000 0.804 157 E CB -0.529 29.104 29.700 -0.112 0.000 0.741 157 E HN 0.769 nan 8.360 nan 0.000 0.458 158 E N -0.252 119.844 120.200 -0.174 0.000 2.107 158 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 158 E C 2.352 178.817 176.600 -0.224 0.000 0.982 158 E CA 0.766 57.058 56.400 -0.180 0.000 0.809 158 E CB -0.142 29.454 29.700 -0.173 0.000 0.756 158 E HN 0.500 nan 8.360 nan 0.000 0.459 159 L N 0.596 121.686 121.223 -0.221 0.000 2.012 159 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 159 L C 2.489 179.198 176.870 -0.268 0.000 1.073 159 L CA 0.953 55.628 54.840 -0.274 0.000 0.748 159 L CB -0.525 41.473 42.059 -0.103 0.000 0.891 159 L HN 0.067 nan 8.230 nan 0.000 0.431 160 V N -0.066 119.740 119.914 -0.180 0.000 2.261 160 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 160 V C 2.544 178.537 176.094 -0.169 0.000 1.047 160 V CA 2.038 64.211 62.300 -0.212 0.000 1.015 160 V CB -0.536 31.050 31.823 -0.394 0.000 0.642 160 V HN 0.438 nan 8.190 nan 0.000 0.446 161 K N 0.161 120.473 120.400 -0.146 0.000 1.984 161 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 161 K C 2.050 178.587 176.600 -0.105 0.000 1.046 161 K CA 1.901 58.133 56.287 -0.091 0.000 0.934 161 K CB -0.226 32.226 32.500 -0.080 0.000 0.717 161 K HN 0.389 nan 8.250 nan 0.000 0.438 162 N N 0.747 119.344 118.700 -0.172 0.000 2.149 162 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 162 N C 1.547 176.909 175.510 -0.247 0.000 1.019 162 N CA 1.173 54.100 53.050 -0.204 0.000 0.857 162 N CB 0.000 38.330 38.487 -0.262 0.000 0.997 162 N HN 0.239 nan 8.380 nan 0.000 0.426 163 L N -1.932 119.076 121.223 -0.358 0.000 2.556 163 L HA 0.306 4.646 4.340 -0.000 0.000 0.226 163 L C 1.847 178.766 176.870 0.083 0.000 1.089 163 L CA 0.257 54.876 54.840 -0.368 0.000 0.864 163 L CB 0.178 41.613 42.059 -1.040 0.000 1.067 163 L HN 0.127 nan 8.230 nan 0.000 0.477 164 G N -0.375 108.410 108.800 -0.025 0.000 2.921 164 G HA2 0.069 4.028 3.960 -0.000 0.000 0.213 164 G HA3 0.069 4.028 3.960 -0.000 0.000 0.213 164 G C 0.593 175.692 174.900 0.332 0.000 1.143 164 G CA 0.738 45.951 45.100 0.188 0.000 0.764 164 G HN 0.311 nan 8.290 nan 0.000 0.542 165 T N -1.975 112.698 114.554 0.198 0.000 2.883 165 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 165 T C -0.492 174.282 174.700 0.123 0.000 1.117 165 T CA -0.786 61.409 62.100 0.159 0.000 1.006 165 T CB 2.319 71.250 68.868 0.104 0.000 1.191 165 T HN -0.091 nan 8.240 nan 0.000 0.508 171 T N 1.019 115.615 114.554 0.070 0.000 2.597 171 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 171 T C 2.735 177.510 174.700 0.125 0.000 1.053 171 T CA 2.305 64.457 62.100 0.086 0.000 1.165 171 T CB -0.191 68.713 68.868 0.060 0.000 0.863 171 T HN 0.316 nan 8.240 nan 0.000 0.427 172 S N 1.107 116.861 115.700 0.090 0.000 2.351 172 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 172 S C 2.704 177.357 174.600 0.089 0.000 1.035 172 S CA 1.667 59.914 58.200 0.078 0.000 1.031 172 S CB -0.975 62.256 63.200 0.052 0.000 0.928 172 S HN 0.799 nan 8.310 nan 0.000 0.433 173 E N 0.678 120.932 120.200 0.089 0.000 2.187 173 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 173 E C 1.645 178.304 176.600 0.099 0.000 1.004 173 E CA 1.736 58.184 56.400 0.080 0.000 0.813 173 E CB -1.097 28.652 29.700 0.081 0.000 0.736 173 E HN 0.646 nan 8.360 nan 0.000 0.468 174 F N -0.063 119.897 119.950 0.017 0.000 2.335 174 F HA 0.198 4.725 4.527 -0.000 0.000 0.296 174 F C 2.132 177.943 175.800 0.019 0.000 1.091 174 F CA 0.749 58.761 58.000 0.020 0.000 1.399 174 F CB 0.151 39.166 39.000 0.026 0.000 1.067 174 F HN 0.126 nan 8.300 nan 0.000 0.520 175 L N 0.235 121.545 121.223 0.145 0.000 2.265 175 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 175 L C 1.457 178.298 176.870 -0.047 0.000 1.117 175 L CA 1.038 55.914 54.840 0.061 0.000 0.782 175 L CB -0.698 41.411 42.059 0.083 0.000 0.914 175 L HN 0.185 nan 8.230 nan 0.000 0.441 176 N N -0.612 118.051 118.700 -0.061 0.000 2.336 176 N HA -0.014 4.726 4.740 -0.000 0.000 0.177 176 N C 0.550 175.980 175.510 -0.133 0.000 1.018 176 N CA 0.618 53.625 53.050 -0.070 0.000 0.878 176 N CB 0.163 38.629 38.487 -0.035 0.000 0.997 176 N HN 0.235 nan 8.380 nan 0.000 0.433 188 T N 0.580 115.146 114.554 0.021 0.000 3.092 188 T HA 0.172 4.522 4.350 -0.000 0.000 0.258 188 T C 1.724 176.466 174.700 0.071 0.000 1.031 188 T CA 0.672 62.792 62.100 0.033 0.000 0.925 188 T CB -0.091 68.788 68.868 0.017 0.000 1.036 188 T HN 0.750 nan 8.240 nan 0.000 0.544 189 S N 0.697 116.428 115.700 0.052 0.000 2.428 189 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 189 S C 2.088 176.718 174.600 0.050 0.000 1.014 189 S CA 0.939 59.169 58.200 0.049 0.000 0.957 189 S CB -0.648 62.569 63.200 0.028 0.000 0.784 189 S HN 0.756 nan 8.310 nan 0.000 0.499 190 E N 2.147 122.379 120.200 0.053 0.000 2.086 190 E HA 0.241 4.591 4.350 -0.000 0.000 0.190 190 E C 2.061 178.716 176.600 0.093 0.000 0.975 190 E CA 0.989 57.420 56.400 0.052 0.000 0.813 190 E CB -1.160 28.564 29.700 0.040 0.000 0.768 190 E HN 0.641 nan 8.360 nan 0.000 0.457 191 L N 0.224 121.531 121.223 0.140 0.000 2.042 191 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 191 L C 2.717 179.810 176.870 0.371 0.000 1.076 191 L CA 0.985 55.993 54.840 0.281 0.000 0.749 191 L CB -0.674 41.534 42.059 0.248 0.000 0.893 191 L HN 0.262 nan 8.230 nan 0.000 0.432 192 I N 0.561 121.311 120.570 0.299 0.000 2.208 192 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 192 I C 2.666 178.801 176.117 0.029 0.000 1.097 192 I CA 1.893 63.306 61.300 0.189 0.000 1.363 192 I CB -1.922 36.171 38.000 0.154 0.000 1.051 192 I HN 0.266 nan 8.210 nan 0.000 0.413 193 G N 0.059 108.879 108.800 0.032 0.000 2.414 193 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.215 193 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.215 193 G C 1.742 176.628 174.900 -0.023 0.000 1.188 193 G CA 1.495 46.589 45.100 -0.010 0.000 0.783 193 G HN 0.488 nan 8.290 nan 0.000 0.537 194 Q N -0.583 119.224 119.800 0.011 0.000 2.096 194 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 194 Q C 2.644 178.613 176.000 -0.051 0.000 0.982 194 Q CA 2.328 58.135 55.803 0.006 0.000 0.850 194 Q CB -1.464 27.311 28.738 0.061 0.000 0.901 194 Q HN 1.097 nan 8.270 nan 0.000 0.422 195 F N -0.031 119.830 119.950 -0.148 0.000 2.811 195 F HA 0.484 5.011 4.527 -0.000 0.000 0.301 195 F C 2.156 177.793 175.800 -0.272 0.000 1.151 195 F CA 0.601 58.385 58.000 -0.360 0.000 1.412 195 F CB -0.867 37.439 39.000 -1.158 0.000 1.113 195 F HN 1.038 nan 8.300 nan 0.000 0.579 196 G N 0.212 108.913 108.800 -0.163 0.000 2.221 196 G HA2 0.007 3.967 3.960 -0.000 0.000 0.265 196 G HA3 0.007 3.967 3.960 -0.000 0.000 0.265 196 G C 0.588 175.428 174.900 -0.100 0.000 1.041 196 G CA 0.947 45.978 45.100 -0.115 0.000 0.807 196 G HN 2.131 nan 8.290 nan 0.000 0.502 197 V N -3.189 116.670 119.914 -0.091 0.000 3.070 197 V HA 0.678 4.798 4.120 -0.000 0.000 0.345 197 V C 1.843 177.973 176.094 0.060 0.000 1.403 197 V CA 1.051 63.366 62.300 0.026 0.000 1.155 197 V CB 0.166 32.040 31.823 0.086 0.000 1.140 197 V HN 0.802 nan 8.190 nan 0.000 0.505 198 G N 0.591 109.389 108.800 -0.002 0.000 2.470 198 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 198 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 198 G C 1.115 176.000 174.900 -0.025 0.000 1.121 198 G CA 1.197 46.295 45.100 -0.002 0.000 0.766 198 G HN 0.614 nan 8.290 nan 0.000 0.553 199 F N 1.129 120.930 119.950 -0.248 0.000 2.091 199 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 199 F C 2.251 177.882 175.800 -0.282 0.000 1.103 199 F CA 1.198 58.987 58.000 -0.353 0.000 1.228 199 F CB -0.278 38.368 39.000 -0.591 0.000 0.984 199 F HN 0.213 nan 8.300 nan 0.000 0.477 200 Y N 0.648 120.928 120.300 -0.034 0.000 2.569 200 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 200 Y C 2.827 178.722 175.900 -0.007 0.000 1.144 200 Y CA 0.895 58.994 58.100 -0.001 0.000 1.321 200 Y CB -1.562 37.000 38.460 0.169 0.000 0.982 200 Y HN 0.252 nan 8.280 nan 0.000 0.558 201 S N -0.564 115.164 115.700 0.046 0.000 2.507 201 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 201 S C 2.201 176.793 174.600 -0.013 0.000 0.988 201 S CA 0.513 58.752 58.200 0.064 0.000 0.944 201 S CB -0.526 62.714 63.200 0.065 0.000 0.762 201 S HN 0.364 nan 8.310 nan 0.000 0.526 202 A N 1.053 123.749 122.820 -0.206 0.000 2.019 202 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 202 A C 1.614 178.974 177.584 -0.373 0.000 1.164 202 A CA 1.008 52.847 52.037 -0.331 0.000 0.644 202 A CB -1.023 17.629 19.000 -0.579 0.000 0.805 202 A HN 0.561 nan 8.150 nan 0.000 0.449 203 F N -0.171 119.697 119.950 -0.137 0.000 2.641 203 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 203 F C 1.734 177.488 175.800 -0.077 0.000 1.146 203 F CA 0.434 58.385 58.000 -0.081 0.000 1.464 203 F CB -0.397 38.587 39.000 -0.026 0.000 1.101 203 F HN 0.126 nan 8.300 nan 0.000 0.585 204 L N -0.635 120.614 121.223 0.043 0.000 2.217 204 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 204 L C 1.931 178.764 176.870 -0.062 0.000 1.107 204 L CA 0.940 55.795 54.840 0.026 0.000 0.783 204 L CB -0.296 41.785 42.059 0.036 0.000 0.919 204 L HN 0.151 nan 8.230 nan 0.000 0.442 205 V N -5.279 114.490 119.914 -0.241 0.000 3.432 205 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 205 V C 0.458 176.408 176.094 -0.239 0.000 1.464 205 V CA -0.088 62.027 62.300 -0.308 0.000 1.046 205 V CB 0.034 31.398 31.823 -0.765 0.000 0.887 205 V HN 0.091 nan 8.190 nan 0.000 0.441 206 A N -0.073 122.635 122.820 -0.186 0.000 2.371 206 A HA 0.710 5.030 4.320 -0.000 0.000 0.311 206 A C 0.252 177.859 177.584 0.037 0.000 1.068 206 A CA -0.192 51.774 52.037 -0.120 0.000 0.744 206 A CB 1.501 20.365 19.000 -0.227 0.000 1.239 206 A HN 0.093 nan 8.150 nan 0.000 0.435 207 D N 0.331 120.762 120.400 0.052 0.000 2.194 207 D HA 0.041 4.681 4.640 -0.000 0.000 0.204 207 D C 0.383 176.786 176.300 0.172 0.000 0.964 207 D CA 1.490 55.557 54.000 0.113 0.000 0.846 207 D CB 0.342 41.182 40.800 0.067 0.000 0.962 207 D HN 0.557 nan 8.370 nan 0.000 0.490 208 K N -0.118 120.346 120.400 0.106 0.000 2.464 208 K HA 0.458 4.777 4.320 -0.000 0.000 0.253 208 K C -1.690 174.931 176.600 0.035 0.000 0.933 208 K CA -0.576 55.791 56.287 0.132 0.000 0.801 208 K CB 2.519 35.079 32.500 0.101 0.000 1.271 208 K HN -0.341 nan 8.250 nan 0.000 0.430 209 V N 5.342 125.297 119.914 0.070 0.000 2.487 209 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 209 V C -0.613 175.668 176.094 0.311 0.000 1.028 209 V CA -0.701 61.632 62.300 0.055 0.000 0.860 209 V CB 1.453 33.182 31.823 -0.157 0.000 0.991 209 V HN 0.673 nan 8.190 nan 0.000 0.427 210 I N 4.659 125.395 120.570 0.278 0.000 2.465 210 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 210 I C -0.789 175.542 176.117 0.357 0.000 1.014 210 I CA -0.839 60.664 61.300 0.339 0.000 1.093 210 I CB 2.277 40.403 38.000 0.210 0.000 1.267 210 I HN 0.264 nan 8.210 nan 0.000 0.431 211 V N 4.690 124.872 119.914 0.447 0.000 2.349 211 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 211 V C -0.179 176.036 176.094 0.203 0.000 1.014 211 V CA -0.438 62.014 62.300 0.254 0.000 0.826 211 V CB 1.484 33.342 31.823 0.059 0.000 1.009 211 V HN 0.735 nan 8.190 nan 0.000 0.431 212 T N 3.519 118.159 114.554 0.142 0.000 2.758 212 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 212 T C -0.120 174.621 174.700 0.069 0.000 0.981 212 T CA -0.291 61.878 62.100 0.115 0.000 0.965 212 T CB 1.383 70.310 68.868 0.098 0.000 0.927 212 T HN 0.606 nan 8.240 nan 0.000 0.448 213 S N 2.029 117.772 115.700 0.072 0.000 2.546 213 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 213 S C -1.505 173.136 174.600 0.069 0.000 1.121 213 S CA -0.864 57.360 58.200 0.040 0.000 0.887 213 S CB 1.363 64.563 63.200 0.001 0.000 1.094 213 S HN 0.571 nan 8.310 nan 0.000 0.474 214 K N 2.836 123.264 120.400 0.048 0.000 2.535 214 K HA 0.423 4.743 4.320 -0.000 0.000 0.253 214 K C -1.365 175.273 176.600 0.063 0.000 0.953 214 K CA -0.528 55.799 56.287 0.066 0.000 0.863 214 K CB 0.654 33.174 32.500 0.034 0.000 1.111 214 K HN 0.757 nan 8.250 nan 0.000 0.431 215 H N 3.337 122.405 119.070 -0.003 0.000 2.533 215 H HA 0.357 4.913 4.556 -0.000 0.000 0.343 215 H C 0.158 175.479 175.328 -0.011 0.000 1.160 215 H CA -0.303 55.732 56.048 -0.022 0.000 1.218 215 H CB 1.596 31.336 29.762 -0.037 0.000 1.566 215 H HN 0.654 nan 8.280 nan 0.000 0.522 216 N N 2.085 120.796 118.700 0.019 0.000 2.149 216 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 216 N C 0.544 176.188 175.510 0.223 0.000 1.019 216 N CA 0.984 54.090 53.050 0.094 0.000 0.857 216 N CB 0.038 38.514 38.487 -0.019 0.000 0.997 216 N HN 0.543 nan 8.380 nan 0.000 0.426 217 N N 0.659 119.622 118.700 0.438 0.000 2.370 217 N HA 0.021 4.761 4.740 -0.000 0.000 0.198 217 N C -0.475 175.060 175.510 0.043 0.000 1.156 217 N CA 0.338 53.466 53.050 0.130 0.000 0.839 217 N CB 0.381 38.868 38.487 0.000 0.000 0.989 217 N HN 0.278 nan 8.380 nan 0.000 0.468 218 D N -1.442 119.012 120.400 0.090 0.000 2.768 218 D HA 0.204 4.844 4.640 -0.000 0.000 0.327 218 D C -0.745 175.631 176.300 0.126 0.000 1.302 218 D CA -0.340 53.705 54.000 0.074 0.000 0.897 218 D CB 0.945 41.750 40.800 0.008 0.000 1.420 218 D HN 0.032 nan 8.370 nan 0.000 0.494 219 T N -1.576 113.089 114.554 0.185 0.000 2.902 219 T HA 0.436 4.786 4.350 -0.000 0.000 0.280 219 T C 0.322 175.162 174.700 0.235 0.000 0.992 219 T CA -0.705 61.489 62.100 0.156 0.000 1.015 219 T CB 1.022 69.942 68.868 0.088 0.000 1.044 219 T HN 0.338 nan 8.240 nan 0.000 0.520 220 Q N 0.938 120.801 119.800 0.104 0.000 2.300 220 Q HA 0.143 4.483 4.340 -0.000 0.000 0.280 220 Q C -0.963 175.072 176.000 0.060 0.000 1.033 220 Q CA 0.380 56.245 55.803 0.103 0.000 0.903 220 Q CB 0.152 28.912 28.738 0.036 0.000 1.195 220 Q HN 0.772 nan 8.270 nan 0.000 0.386 221 H N 2.048 121.150 119.070 0.053 0.000 2.855 221 H HA 0.609 5.165 4.556 -0.000 0.000 0.363 221 H C -0.919 174.467 175.328 0.096 0.000 1.185 221 H CA -0.601 55.491 56.048 0.072 0.000 1.174 221 H CB 1.400 31.208 29.762 0.078 0.000 1.857 221 H HN 0.532 nan 8.280 nan 0.000 0.565 222 I N 0.804 121.527 120.570 0.256 0.000 2.499 222 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 222 I C -1.312 174.998 176.117 0.321 0.000 1.048 222 I CA -0.596 60.845 61.300 0.236 0.000 1.062 222 I CB 1.910 40.004 38.000 0.158 0.000 1.238 222 I HN 0.432 nan 8.210 nan 0.000 0.426 223 W N 7.357 128.728 121.300 0.119 0.000 2.529 223 W HA 0.567 5.227 4.660 -0.000 0.000 0.321 223 W C -0.659 175.962 176.519 0.170 0.000 1.047 223 W CA -0.120 57.306 57.345 0.136 0.000 1.216 223 W CB 1.308 30.792 29.460 0.039 0.000 1.357 223 W HN 0.529 nan 8.180 nan 0.000 0.489 224 E N 3.709 123.827 120.200 -0.136 0.000 2.343 224 E HA 0.763 5.113 4.350 -0.000 0.000 0.270 224 E C -1.377 174.934 176.600 -0.481 0.000 0.895 224 E CA -1.054 55.255 56.400 -0.152 0.000 0.767 224 E CB 2.142 31.849 29.700 0.013 0.000 1.248 224 E HN 0.231 nan 8.360 nan 0.000 0.440 225 S N 0.810 116.376 115.700 -0.223 0.000 2.556 225 S HA 0.317 4.787 4.470 -0.000 0.000 0.280 225 S C -1.492 173.288 174.600 0.300 0.000 1.141 225 S CA -0.304 57.890 58.200 -0.011 0.000 0.883 225 S CB 0.929 64.087 63.200 -0.071 0.000 1.103 225 S HN 0.702 nan 8.310 nan 0.000 0.453 226 D N 2.031 122.594 120.400 0.271 0.000 2.462 226 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 226 D C 0.958 177.350 176.300 0.153 0.000 1.173 226 D CA 0.760 54.926 54.000 0.276 0.000 0.831 226 D CB -0.075 40.811 40.800 0.142 0.000 1.001 226 D HN 1.263 nan 8.370 nan 0.000 0.499 227 S N -0.449 115.311 115.700 0.099 0.000 2.427 227 S HA -0.268 4.201 4.470 -0.000 0.000 0.253 227 S C 0.816 175.385 174.600 -0.052 0.000 1.246 227 S CA 0.867 58.847 58.200 -0.366 0.000 1.421 227 S CB -2.320 60.284 63.200 -0.994 0.000 1.769 227 S HN 0.361 nan 8.310 nan 0.000 0.620 228 N N 2.858 121.613 118.700 0.092 0.000 2.353 228 N HA 0.233 4.973 4.740 -0.000 0.000 0.185 228 N C 0.458 176.091 175.510 0.207 0.000 1.098 228 N CA 1.178 54.292 53.050 0.108 0.000 0.872 228 N CB 0.253 38.767 38.487 0.045 0.000 0.970 228 N HN 1.031 nan 8.380 nan 0.000 0.467 229 E N -0.760 119.625 120.200 0.308 0.000 2.310 229 E HA 0.321 4.671 4.350 -0.000 0.000 0.264 229 E C -1.509 175.161 176.600 0.117 0.000 1.309 229 E CA -0.988 55.495 56.400 0.139 0.000 0.900 229 E CB 0.852 30.539 29.700 -0.020 0.000 1.496 229 E HN -0.080 nan 8.360 nan 0.000 0.433 230 F N -1.063 118.732 119.950 -0.259 0.000 2.693 230 F HA 0.858 5.385 4.527 -0.000 0.000 0.309 230 F C -1.607 174.046 175.800 -0.245 0.000 1.129 230 F CA -0.607 57.129 58.000 -0.441 0.000 0.948 230 F CB 1.944 40.427 39.000 -0.862 0.000 1.315 230 F HN 0.476 nan 8.300 nan 0.000 0.447 231 S N 0.888 116.571 115.700 -0.028 0.000 2.569 231 S HA 0.861 5.331 4.470 -0.000 0.000 0.280 231 S C -1.550 173.183 174.600 0.222 0.000 1.111 231 S CA -0.810 57.450 58.200 0.100 0.000 0.887 231 S CB 2.194 65.398 63.200 0.005 0.000 1.095 231 S HN 0.668 nan 8.310 nan 0.000 0.476 232 V N 3.060 123.185 119.914 0.351 0.000 2.577 232 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 232 V C -0.606 175.665 176.094 0.294 0.000 1.042 232 V CA -0.631 61.881 62.300 0.353 0.000 0.872 232 V CB 1.199 33.256 31.823 0.389 0.000 0.998 232 V HN 0.860 nan 8.190 nan 0.000 0.423 233 I N 1.325 122.046 120.570 0.251 0.000 2.969 233 I HA 0.986 5.156 4.170 -0.000 0.000 0.307 233 I C 0.091 176.253 176.117 0.074 0.000 1.149 233 I CA -1.153 60.243 61.300 0.160 0.000 1.008 233 I CB 2.256 40.299 38.000 0.072 0.000 1.232 233 I HN 0.605 nan 8.210 nan 0.000 0.435 234 A N 2.164 124.916 122.820 -0.114 0.000 2.462 234 A HA 0.157 4.477 4.320 -0.000 0.000 0.243 234 A C -0.155 177.304 177.584 -0.208 0.000 1.076 234 A CA -0.025 51.736 52.037 -0.460 0.000 0.773 234 A CB 0.083 18.884 19.000 -0.332 0.000 1.010 234 A HN 0.788 nan 8.150 nan 0.000 0.493 235 D N 3.474 123.755 120.400 -0.197 0.000 2.359 235 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 235 D C -1.161 175.101 176.300 -0.064 0.000 1.264 235 D CA -1.641 52.316 54.000 -0.073 0.000 0.911 235 D CB 0.938 41.719 40.800 -0.032 0.000 1.056 235 D HN 0.289 nan 8.370 nan 0.000 0.499 236 P HA -0.140 nan 4.420 nan 0.000 0.224 236 P C 0.785 178.070 177.300 -0.025 0.000 1.142 236 P CA 0.626 63.706 63.100 -0.034 0.000 0.778 236 P CB 0.302 31.988 31.700 -0.023 0.000 0.764 237 R N -0.590 119.897 120.500 -0.022 0.000 2.299 237 R HA 0.241 4.581 4.340 -0.000 0.000 0.197 237 R C 1.429 177.718 176.300 -0.018 0.000 0.971 237 R CA 0.488 56.578 56.100 -0.017 0.000 1.030 237 R CB -0.376 29.917 30.300 -0.013 0.000 0.932 237 R HN 0.221 nan 8.270 nan 0.000 0.477 238 G N 1.726 110.512 108.800 -0.025 0.000 2.642 238 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.231 238 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.231 238 G C -0.704 174.189 174.900 -0.013 0.000 1.338 238 G CA -0.316 44.772 45.100 -0.021 0.000 0.883 238 G HN 0.369 nan 8.290 nan 0.000 0.570 239 N N 1.057 119.754 118.700 -0.006 0.000 2.421 239 N HA 0.366 5.106 4.740 -0.000 0.000 0.260 239 N C 1.502 177.009 175.510 -0.004 0.000 1.173 239 N CA 0.933 53.983 53.050 0.001 0.000 0.960 239 N CB 0.417 38.907 38.487 0.006 0.000 1.273 239 N HN 1.031 nan 8.380 nan 0.000 0.497 240 T N 0.089 114.639 114.554 -0.006 0.000 3.010 240 T HA 0.180 4.530 4.350 -0.000 0.000 0.257 240 T C 1.518 176.210 174.700 -0.014 0.000 1.020 240 T CA -0.014 62.078 62.100 -0.012 0.000 0.938 240 T CB -0.069 68.788 68.868 -0.018 0.000 1.049 240 T HN 0.327 nan 8.240 nan 0.000 0.522 241 L N 0.363 121.580 121.223 -0.010 0.000 2.463 241 L HA 0.400 4.740 4.340 -0.000 0.000 0.219 241 L C 2.415 179.273 176.870 -0.020 0.000 1.088 241 L CA 0.722 55.553 54.840 -0.015 0.000 0.849 241 L CB -0.445 41.608 42.059 -0.010 0.000 1.012 241 L HN 0.596 nan 8.230 nan 0.000 0.468 242 G N 0.822 109.614 108.800 -0.014 0.000 4.039 242 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 242 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 242 G C 0.553 175.438 174.900 -0.026 0.000 1.391 242 G CA 0.430 45.519 45.100 -0.018 0.000 0.920 242 G HN 0.343 nan 8.290 nan 0.000 0.599 243 R N -0.137 120.339 120.500 -0.039 0.000 2.736 243 R HA 0.546 4.886 4.340 -0.000 0.000 0.250 243 R C -0.025 176.232 176.300 -0.071 0.000 1.098 243 R CA 0.693 56.757 56.100 -0.061 0.000 0.978 243 R CB 0.700 30.948 30.300 -0.087 0.000 1.263 243 R HN 2.315 nan 8.270 nan 0.000 0.460 244 G N 0.980 109.735 108.800 -0.075 0.000 2.316 244 G HA2 0.037 3.997 3.960 -0.000 0.000 0.349 244 G HA3 0.037 3.997 3.960 -0.000 0.000 0.349 244 G C -1.500 173.369 174.900 -0.051 0.000 1.274 244 G CA -0.407 44.645 45.100 -0.079 0.000 1.018 244 G HN 0.598 nan 8.290 nan 0.000 0.486 245 T N 0.057 114.581 114.554 -0.051 0.000 2.916 245 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 245 T C -0.753 173.945 174.700 -0.003 0.000 1.119 245 T CA -0.257 61.825 62.100 -0.029 0.000 1.008 245 T CB 2.056 70.889 68.868 -0.058 0.000 1.129 245 T HN 0.737 nan 8.240 nan 0.000 0.480 246 T N 3.091 117.664 114.554 0.032 0.000 2.812 246 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 246 T C -0.436 174.331 174.700 0.111 0.000 0.990 246 T CA -0.623 61.521 62.100 0.073 0.000 0.960 246 T CB 0.440 69.356 68.868 0.080 0.000 0.948 246 T HN 0.350 nan 8.240 nan 0.000 0.438 247 I N 3.999 124.644 120.570 0.125 0.000 2.307 247 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 247 I C 0.475 176.680 176.117 0.148 0.000 1.021 247 I CA -0.429 60.953 61.300 0.136 0.000 1.224 247 I CB 0.811 38.879 38.000 0.113 0.000 1.376 247 I HN 0.526 nan 8.210 nan 0.000 0.470 248 T N 7.798 122.442 114.554 0.150 0.000 2.758 248 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 248 T C 0.116 174.811 174.700 -0.009 0.000 0.981 248 T CA -0.414 61.730 62.100 0.073 0.000 0.965 248 T CB 1.190 70.153 68.868 0.159 0.000 0.927 248 T HN 0.265 nan 8.240 nan 0.000 0.448 249 L N 3.353 124.520 121.223 -0.094 0.000 2.313 249 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 249 L C -0.307 176.504 176.870 -0.099 0.000 1.013 249 L CA -1.217 53.562 54.840 -0.101 0.000 0.816 249 L CB 1.717 43.699 42.059 -0.128 0.000 1.236 249 L HN 0.330 nan 8.230 nan 0.000 0.419 250 V N 5.033 124.910 119.914 -0.061 0.000 2.322 250 V HA 0.218 4.338 4.120 -0.000 0.000 0.258 250 V C 0.545 176.617 176.094 -0.037 0.000 1.074 250 V CA -0.405 61.876 62.300 -0.033 0.000 0.909 250 V CB 0.607 32.432 31.823 0.004 0.000 1.090 250 V HN 0.528 nan 8.190 nan 0.000 0.486 251 L N 4.568 125.768 121.223 -0.039 0.000 2.485 251 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 251 L C 0.897 177.765 176.870 -0.004 0.000 1.207 251 L CA 0.024 54.843 54.840 -0.035 0.000 0.855 251 L CB 0.134 42.195 42.059 0.003 0.000 1.114 251 L HN 0.531 nan 8.230 nan 0.000 0.485 252 K N 1.651 122.049 120.400 -0.004 0.000 2.230 252 K HA -0.011 4.309 4.320 -0.000 0.000 0.253 252 K C 1.191 177.808 176.600 0.028 0.000 1.008 252 K CA -0.167 56.131 56.287 0.018 0.000 0.910 252 K CB 0.595 33.108 32.500 0.022 0.000 0.994 252 K HN 0.667 nan 8.250 nan 0.000 0.495 253 E N 1.391 121.608 120.200 0.028 0.000 2.153 253 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 253 E C 1.034 177.652 176.600 0.031 0.000 0.988 253 E CA 1.526 57.943 56.400 0.028 0.000 0.811 253 E CB -0.120 29.594 29.700 0.023 0.000 0.746 253 E HN 0.704 nan 8.360 nan 0.000 0.466 254 E N 0.946 121.167 120.200 0.036 0.000 2.516 254 E HA 0.016 4.366 4.350 -0.000 0.000 0.199 254 E C 1.207 177.839 176.600 0.053 0.000 1.069 254 E CA 0.636 57.060 56.400 0.040 0.000 0.876 254 E CB 0.213 29.941 29.700 0.046 0.000 0.843 254 E HN 0.314 nan 8.360 nan 0.000 0.530 255 A N 1.459 124.322 122.820 0.071 0.000 2.574 255 A HA 0.168 4.487 4.320 -0.000 0.000 0.283 255 A C 1.780 179.441 177.584 0.128 0.000 1.270 255 A CA 0.093 52.217 52.037 0.145 0.000 0.945 255 A CB -0.072 19.030 19.000 0.170 0.000 1.127 255 A HN 0.277 nan 8.150 nan 0.000 0.522 256 S N -0.168 115.562 115.700 0.049 0.000 2.442 256 S HA -0.196 4.274 4.470 -0.000 0.000 0.236 256 S C 1.093 175.697 174.600 0.007 0.000 1.007 256 S CA 1.587 59.810 58.200 0.038 0.000 0.965 256 S CB -0.394 62.819 63.200 0.022 0.000 0.773 256 S HN 0.463 nan 8.310 nan 0.000 0.504 257 D N 1.040 121.383 120.400 -0.094 0.000 2.221 257 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 257 D C 0.779 176.952 176.300 -0.212 0.000 0.982 257 D CA 1.088 54.958 54.000 -0.217 0.000 0.857 257 D CB -0.419 40.133 40.800 -0.413 0.000 0.934 257 D HN 0.686 nan 8.370 nan 0.000 0.475 258 Y N -0.370 119.984 120.300 0.090 0.000 2.477 258 Y HA 0.199 4.749 4.550 -0.000 0.000 0.303 258 Y C 1.458 177.432 175.900 0.124 0.000 1.202 258 Y CA -0.057 58.126 58.100 0.137 0.000 1.282 258 Y CB 0.035 38.612 38.460 0.195 0.000 1.071 258 Y HN -0.017 nan 8.280 nan 0.000 0.510 259 L N -0.632 120.702 121.223 0.186 0.000 2.616 259 L HA 0.130 4.470 4.340 -0.000 0.000 0.229 259 L C 0.331 177.287 176.870 0.143 0.000 1.110 259 L CA 0.108 55.042 54.840 0.157 0.000 0.884 259 L CB 0.240 42.366 42.059 0.111 0.000 1.115 259 L HN 0.015 nan 8.230 nan 0.000 0.481 260 E N 1.098 121.367 120.200 0.114 0.000 2.229 260 E HA 0.130 4.480 4.350 -0.000 0.000 0.283 260 E C 0.959 177.627 176.600 0.113 0.000 1.030 260 E CA -0.176 56.281 56.400 0.096 0.000 0.836 260 E CB 2.187 31.914 29.700 0.046 0.000 1.068 260 E HN 0.156 nan 8.360 nan 0.000 0.401 261 L N 2.145 123.441 121.223 0.121 0.000 1.990 261 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 261 L C 1.531 178.445 176.870 0.073 0.000 1.072 261 L CA 1.423 56.331 54.840 0.113 0.000 0.755 261 L CB -0.146 41.966 42.059 0.088 0.000 0.889 261 L HN 0.467 nan 8.230 nan 0.000 0.432 262 D N -0.875 119.550 120.400 0.040 0.000 2.149 262 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 262 D C 2.063 178.378 176.300 0.025 0.000 0.990 262 D CA 1.854 55.865 54.000 0.018 0.000 0.839 262 D CB -0.208 40.593 40.800 0.002 0.000 0.948 262 D HN 0.355 nan 8.370 nan 0.000 0.460 263 T N 1.431 116.006 114.554 0.035 0.000 2.777 263 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 263 T C 2.022 176.776 174.700 0.090 0.000 1.040 263 T CA 0.391 62.514 62.100 0.037 0.000 1.141 263 T CB 0.101 68.971 68.868 0.004 0.000 0.868 263 T HN 0.076 nan 8.240 nan 0.000 0.444 264 I N 1.339 121.987 120.570 0.130 0.000 2.286 264 I HA -0.047 4.123 4.170 -0.000 0.000 0.245 264 I C 2.264 178.439 176.117 0.097 0.000 1.104 264 I CA 1.313 62.709 61.300 0.160 0.000 1.397 264 I CB -0.925 37.196 38.000 0.202 0.000 1.072 264 I HN 0.279 nan 8.210 nan 0.000 0.417 265 K N 0.658 121.103 120.400 0.075 0.000 2.026 265 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 265 K C 1.975 178.572 176.600 -0.006 0.000 1.048 265 K CA 1.481 57.793 56.287 0.042 0.000 0.929 265 K CB -0.331 32.187 32.500 0.030 0.000 0.713 265 K HN 0.322 nan 8.250 nan 0.000 0.439 266 N N 1.516 120.206 118.700 -0.017 0.000 2.104 266 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 266 N C 1.819 177.255 175.510 -0.123 0.000 1.024 266 N CA 1.292 54.307 53.050 -0.059 0.000 0.853 266 N CB -0.051 38.409 38.487 -0.046 0.000 1.008 266 N HN 0.140 nan 8.380 nan 0.000 0.424 267 L N 0.475 121.632 121.223 -0.110 0.000 2.056 267 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 267 L C 2.557 179.249 176.870 -0.297 0.000 1.078 267 L CA 0.618 55.302 54.840 -0.260 0.000 0.749 267 L CB -0.327 41.694 42.059 -0.062 0.000 0.901 267 L HN -0.015 nan 8.230 nan 0.000 0.433 268 V N 0.005 119.867 119.914 -0.087 0.000 2.407 268 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 268 V C 2.517 178.571 176.094 -0.067 0.000 1.055 268 V CA 1.772 64.058 62.300 -0.023 0.000 1.049 268 V CB -0.490 31.353 31.823 0.034 0.000 0.662 268 V HN 0.414 nan 8.190 nan 0.000 0.455 269 K N 0.222 120.564 120.400 -0.097 0.000 2.097 269 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 269 K C 2.245 178.753 176.600 -0.153 0.000 1.049 269 K CA 1.769 57.991 56.287 -0.108 0.000 0.933 269 K CB -0.091 32.352 32.500 -0.095 0.000 0.717 269 K HN 0.405 nan 8.250 nan 0.000 0.442 270 K N -0.510 119.749 120.400 -0.235 0.000 2.076 270 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 270 K C 1.409 177.922 176.600 -0.144 0.000 1.051 270 K CA 1.242 57.368 56.287 -0.269 0.000 0.949 270 K CB -0.019 32.211 32.500 -0.451 0.000 0.726 270 K HN 0.253 nan 8.250 nan 0.000 0.443 271 Y N -0.241 120.034 120.300 -0.041 0.000 2.490 271 Y HA 0.074 4.624 4.550 -0.000 0.000 0.281 271 Y C 1.632 177.511 175.900 -0.035 0.000 1.174 271 Y CA -0.307 57.775 58.100 -0.031 0.000 1.295 271 Y CB 0.728 39.156 38.460 -0.054 0.000 1.062 271 Y HN 0.073 nan 8.280 nan 0.000 0.522 272 S N -0.691 115.040 115.700 0.052 0.000 2.512 272 S HA -0.094 4.376 4.470 -0.000 0.000 0.216 272 S C 1.737 176.279 174.600 -0.096 0.000 1.006 272 S CA -0.169 58.028 58.200 -0.006 0.000 0.915 272 S CB 0.151 63.330 63.200 -0.034 0.000 0.824 272 S HN 0.446 nan 8.310 nan 0.000 0.497 273 Q N 0.714 120.389 119.800 -0.207 0.000 2.173 273 Q HA -0.159 4.181 4.340 -0.000 0.000 0.208 273 Q C 0.176 175.824 176.000 -0.586 0.000 0.989 273 Q CA 1.727 57.246 55.803 -0.474 0.000 0.872 273 Q CB -0.129 28.163 28.738 -0.743 0.000 0.909 273 Q HN 0.543 nan 8.270 nan 0.000 0.420 274 F N -0.118 119.826 119.950 -0.010 0.000 2.708 274 F HA 0.327 4.854 4.527 -0.000 0.000 0.300 274 F C -0.242 175.538 175.800 -0.035 0.000 1.118 274 F CA -0.546 57.440 58.000 -0.024 0.000 1.307 274 F CB 0.657 39.650 39.000 -0.012 0.000 0.986 274 F HN -0.043 nan 8.300 nan 0.000 0.522 275 I N 1.166 121.776 120.570 0.066 0.000 2.331 275 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 275 I C 0.550 176.628 176.117 -0.065 0.000 0.998 275 I CA -0.187 61.138 61.300 0.041 0.000 1.267 275 I CB 0.964 39.007 38.000 0.071 0.000 1.386 275 I HN 0.090 nan 8.210 nan 0.000 0.476 276 N N 5.941 124.510 118.700 -0.219 0.000 2.375 276 N HA 0.134 4.874 4.740 -0.000 0.000 0.220 276 N C -0.835 174.239 175.510 -0.726 0.000 1.170 276 N CA 0.317 53.098 53.050 -0.448 0.000 0.833 276 N CB -0.022 38.154 38.487 -0.517 0.000 1.069 276 N HN 0.310 nan 8.380 nan 0.000 0.479 277 F N 0.648 120.566 119.950 -0.053 0.000 2.576 277 F HA 0.420 4.947 4.527 -0.000 0.000 0.313 277 F C -2.058 173.668 175.800 -0.123 0.000 1.078 277 F CA -2.596 55.363 58.000 -0.069 0.000 0.921 277 F CB 1.876 40.841 39.000 -0.059 0.000 1.232 277 F HN -0.167 nan 8.300 nan 0.000 0.459 278 P HA 0.273 nan 4.420 nan 0.000 0.276 278 P C -0.710 176.342 177.300 -0.413 0.000 1.235 278 P CA 0.279 63.224 63.100 -0.258 0.000 0.772 278 P CB 1.018 32.552 31.700 -0.277 0.000 0.871 279 I N 4.628 124.920 120.570 -0.462 0.000 2.389 279 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 279 I C -0.219 175.651 176.117 -0.412 0.000 0.999 279 I CA -0.912 60.188 61.300 -0.333 0.000 1.129 279 I CB 0.954 38.880 38.000 -0.122 0.000 1.288 279 I HN 0.283 nan 8.210 nan 0.000 0.444 280 Y N 4.819 125.117 120.300 -0.004 0.000 2.446 280 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 280 Y C -0.065 175.994 175.900 0.266 0.000 1.055 280 Y CA -1.073 57.090 58.100 0.103 0.000 1.101 280 Y CB 1.855 40.331 38.460 0.028 0.000 1.221 280 Y HN 0.130 nan 8.280 nan 0.000 0.460 281 V N 1.978 122.228 119.914 0.560 0.000 2.487 281 V HA 0.119 4.239 4.120 -0.000 0.000 0.298 281 V C -0.761 175.727 176.094 0.657 0.000 1.028 281 V CA -1.252 61.380 62.300 0.552 0.000 0.860 281 V CB 1.667 33.678 31.823 0.313 0.000 0.991 281 V HN 0.848 nan 8.190 nan 0.000 0.427 282 W N 5.090 126.678 121.300 0.480 0.000 2.591 282 W HA 0.288 4.948 4.660 -0.000 0.000 0.330 282 W C -0.327 176.314 176.519 0.204 0.000 1.435 282 W CA 0.474 57.861 57.345 0.071 0.000 1.350 282 W CB 0.848 30.210 29.460 -0.163 0.000 1.434 282 W HN 0.603 nan 8.180 nan 0.000 0.553 283 S N 3.107 118.634 115.700 -0.288 0.000 2.634 283 S HA 0.434 4.904 4.470 -0.000 0.000 0.296 283 S C -0.366 173.728 174.600 -0.842 0.000 1.104 283 S CA -0.823 57.166 58.200 -0.350 0.000 0.920 283 S CB 1.895 64.972 63.200 -0.205 0.000 1.111 283 S HN 0.435 nan 8.310 nan 0.000 0.493 284 S N -0.040 114.963 115.700 -1.162 0.000 2.578 284 S HA 0.915 5.385 4.470 -0.000 0.000 0.283 284 S C -0.190 173.955 174.600 -0.759 0.000 1.195 284 S CA -0.653 56.629 58.200 -1.531 0.000 1.050 284 S CB 1.086 63.173 63.200 -1.856 0.000 1.012 284 S HN 1.070 nan 8.310 nan 0.000 0.511 330 V N 1.740 121.580 119.914 -0.122 0.000 2.547 330 V HA 0.698 4.818 4.120 -0.000 0.000 0.299 330 V C -0.651 175.283 176.094 -0.266 0.000 1.040 330 V CA -0.834 61.424 62.300 -0.071 0.000 0.913 330 V CB 1.673 33.450 31.823 -0.075 0.000 0.992 330 V HN 0.721 nan 8.190 nan 0.000 0.449 331 W N 2.037 123.181 121.300 -0.261 0.000 2.606 331 W HA 0.719 5.379 4.660 -0.000 0.000 0.332 331 W C -0.126 175.854 176.519 -0.898 0.000 1.052 331 W CA -0.056 56.941 57.345 -0.580 0.000 1.223 331 W CB 1.561 30.751 29.460 -0.450 0.000 1.383 331 W HN 0.688 nan 8.180 nan 0.000 0.524 332 D N -0.024 119.663 120.400 -1.188 0.000 2.764 332 D HA 0.240 4.880 4.640 -0.000 0.000 0.293 332 D C -1.891 173.902 176.300 -0.846 0.000 1.287 332 D CA -0.890 52.461 54.000 -1.082 0.000 0.768 332 D CB 0.645 41.217 40.800 -0.379 0.000 1.288 332 D HN 0.286 nan 8.370 nan 0.000 0.426 333 W N 1.432 122.638 121.300 -0.157 0.000 2.303 333 W HA 0.320 4.980 4.660 -0.000 0.000 0.318 333 W C 0.482 177.018 176.519 0.029 0.000 1.362 333 W CA -0.266 57.099 57.345 0.035 0.000 1.234 333 W CB 0.611 30.042 29.460 -0.049 0.000 1.248 333 W HN 0.177 nan 8.180 nan 0.000 0.546 334 E N 3.867 124.308 120.200 0.401 0.000 2.129 334 E HA 0.206 4.556 4.350 -0.000 0.000 0.268 334 E C -1.121 175.706 176.600 0.377 0.000 0.900 334 E CA -1.168 55.395 56.400 0.272 0.000 0.755 334 E CB 1.038 30.805 29.700 0.113 0.000 1.117 334 E HN 0.346 nan 8.360 nan 0.000 0.410 335 L N 5.315 126.753 121.223 0.358 0.000 2.462 335 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 335 L C 0.509 177.396 176.870 0.028 0.000 1.166 335 L CA 0.524 55.463 54.840 0.166 0.000 0.880 335 L CB 0.670 42.811 42.059 0.138 0.000 1.142 335 L HN 0.814 nan 8.230 nan 0.000 0.473 336 M N 2.968 122.532 119.600 -0.059 0.000 2.514 336 M HA 0.176 4.656 4.480 -0.000 0.000 0.258 336 M C 0.090 176.335 176.300 -0.091 0.000 1.159 336 M CA 0.382 55.651 55.300 -0.051 0.000 1.116 336 M CB -0.979 31.602 32.600 -0.033 0.000 1.333 336 M HN 0.808 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.621 118.700 -0.131 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.971 53.050 -0.132 0.000 0.885 337 N CB 0.000 38.403 38.487 -0.140 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667