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 3la3_1_A DATA FIRST_RESID 25 DATA SEQUENCE VETFERNKTI FFPGDPAERV YFLLKGAVKL SRVYEAGEEI TVALLRENSV DATA SEQUENCE FGVLSLLTGN KSDRFYHAVA FTPVELLSAP IEQVEQALKE NPELSMLMLR DATA SEQUENCE GLSSRILQTE MMIETLAHRD MGSRLVSFLL ILCRDFGVPC ADGITIDLKL DATA SEQUENCE SHQAIAEAIG STRVTVTRLL GDLREKKMIS IHKKKITVHK PVTLSRQF 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.134 176.094 0.067 0.000 1.182 25 V CA 0.000 62.345 62.300 0.075 0.000 1.235 25 V CB 0.000 31.862 31.823 0.065 0.000 1.184 26 E N 3.899 124.163 120.200 0.106 0.000 2.214 26 E HA 0.738 5.095 4.350 0.012 0.000 0.274 26 E C -0.147 176.483 176.600 0.050 0.000 0.977 26 E CA -0.526 55.900 56.400 0.043 0.000 0.827 26 E CB 2.359 32.125 29.700 0.109 0.000 1.130 26 E HN 0.826 nan 8.360 nan 0.000 0.394 27 T N -0.808 113.659 114.554 -0.145 0.000 2.924 27 T HA 0.693 5.050 4.350 0.012 0.000 0.291 27 T C -0.911 173.558 174.700 -0.385 0.000 1.045 27 T CA -0.719 61.337 62.100 -0.074 0.000 1.015 27 T CB 0.628 69.483 68.868 -0.023 0.000 1.103 27 T HN 0.353 nan 8.240 nan 0.000 0.496 28 F N 0.325 120.292 119.950 0.028 0.000 2.588 28 F HA 0.407 4.942 4.527 0.013 0.000 0.318 28 F C 0.331 176.127 175.800 -0.008 0.000 1.155 28 F CA -0.957 57.050 58.000 0.011 0.000 0.967 28 F CB 2.093 41.093 39.000 0.000 0.000 1.236 28 F HN 0.666 nan 8.300 nan 0.000 0.455 29 E N 1.779 122.048 120.200 0.115 0.000 2.408 29 E HA 0.125 4.483 4.350 0.012 0.000 0.259 29 E C 0.176 176.805 176.600 0.049 0.000 1.110 29 E CA -0.622 55.813 56.400 0.059 0.000 0.929 29 E CB 0.727 30.444 29.700 0.029 0.000 0.971 29 E HN 0.464 nan 8.360 nan 0.000 0.438 30 R N 2.014 122.509 120.500 -0.008 0.000 2.537 30 R HA -0.142 4.205 4.340 0.012 0.000 0.281 30 R C -0.319 175.942 176.300 -0.065 0.000 0.988 30 R CA 0.438 56.499 56.100 -0.065 0.000 1.077 30 R CB 0.034 30.267 30.300 -0.111 0.000 0.932 30 R HN 0.601 nan 8.270 nan 0.000 0.409 31 N N 1.051 119.695 118.700 -0.093 0.000 2.948 31 N HA -0.153 4.594 4.740 0.012 0.000 0.239 31 N C -1.183 174.306 175.510 -0.035 0.000 0.954 31 N CA 1.126 54.129 53.050 -0.080 0.000 0.941 31 N CB -0.544 37.900 38.487 -0.071 0.000 1.101 31 N HN 0.596 nan 8.380 nan 0.000 0.579 32 K N 1.115 121.515 120.400 0.000 0.000 2.154 32 K HA 0.351 4.678 4.320 0.012 0.000 0.264 32 K C 0.408 176.981 176.600 -0.045 0.000 1.008 32 K CA 0.015 56.338 56.287 0.061 0.000 0.937 32 K CB 0.690 33.302 32.500 0.187 0.000 1.002 32 K HN -0.044 nan 8.250 nan 0.000 0.469 33 T N 2.372 116.889 114.554 -0.062 0.000 2.856 33 T HA 0.279 4.636 4.350 0.012 0.000 0.292 33 T C 1.731 176.245 174.700 -0.310 0.000 0.980 33 T CA -0.285 61.611 62.100 -0.339 0.000 1.091 33 T CB 0.503 68.955 68.868 -0.694 0.000 0.936 33 T HN 0.376 nan 8.240 nan 0.000 0.503 34 I N 1.855 122.078 120.570 -0.578 0.000 2.927 34 I HA 0.225 4.403 4.170 0.012 0.000 0.268 34 I C -0.068 175.919 176.117 -0.217 0.000 1.153 34 I CA 0.409 61.361 61.300 -0.581 0.000 1.459 34 I CB 0.307 37.754 38.000 -0.922 0.000 1.149 34 I HN 0.589 nan 8.210 nan 0.000 0.443 35 F N -1.393 118.389 119.950 -0.280 0.000 2.678 35 F HA 0.598 5.132 4.527 0.012 0.000 0.308 35 F C -1.494 174.232 175.800 -0.122 0.000 1.118 35 F CA -2.130 55.808 58.000 -0.103 0.000 0.959 35 F CB 0.287 39.288 39.000 0.001 0.000 1.305 35 F HN -0.330 nan 8.300 nan 0.000 0.443 36 F N 1.209 121.418 119.950 0.431 0.000 2.470 36 F HA 0.717 5.252 4.527 0.012 0.000 0.329 36 F C -2.235 173.703 175.800 0.231 0.000 1.072 36 F CA -2.521 55.645 58.000 0.278 0.000 0.989 36 F CB 1.578 40.652 39.000 0.122 0.000 1.193 36 F HN 0.218 nan 8.300 nan 0.000 0.481 37 P HA 0.116 nan 4.420 nan 0.000 0.261 37 P C 0.622 178.021 177.300 0.165 0.000 1.173 37 P CA 1.349 64.573 63.100 0.208 0.000 0.760 37 P CB 0.380 32.172 31.700 0.153 0.000 0.783 38 G N 2.057 110.919 108.800 0.103 0.000 2.254 38 G HA2 -0.184 3.783 3.960 0.012 0.000 0.225 38 G HA3 -0.184 3.783 3.960 0.012 0.000 0.225 38 G C 0.060 174.998 174.900 0.063 0.000 1.003 38 G CA -0.314 44.829 45.100 0.072 0.000 0.622 38 G HN 0.494 nan 8.290 nan 0.000 0.507 39 D N 2.793 123.254 120.400 0.100 0.000 2.378 39 D HA 0.431 5.078 4.640 0.012 0.000 0.238 39 D C -1.890 174.413 176.300 0.005 0.000 1.180 39 D CA -0.539 53.512 54.000 0.086 0.000 0.895 39 D CB 0.722 41.623 40.800 0.168 0.000 1.192 39 D HN 0.242 nan 8.370 nan 0.000 0.438 40 P HA 0.211 nan 4.420 nan 0.000 0.274 40 P C -1.146 176.114 177.300 -0.067 0.000 1.231 40 P CA -0.495 62.593 63.100 -0.019 0.000 0.790 40 P CB 0.563 32.263 31.700 0.001 0.000 0.951 41 A N 2.333 125.100 122.820 -0.089 0.000 2.910 41 A HA 0.234 4.561 4.320 0.012 0.000 0.316 41 A C 0.655 178.188 177.584 -0.085 0.000 1.493 41 A CA -0.220 51.733 52.037 -0.139 0.000 1.150 41 A CB -0.766 18.140 19.000 -0.158 0.000 1.159 41 A HN 0.552 nan 8.150 nan 0.000 0.526 42 E N 0.757 120.917 120.200 -0.066 0.000 2.465 42 E HA 0.088 4.445 4.350 0.012 0.000 0.209 42 E C 0.185 176.741 176.600 -0.073 0.000 0.951 42 E CA 0.173 56.542 56.400 -0.051 0.000 0.997 42 E CB 0.604 30.286 29.700 -0.030 0.000 1.025 42 E HN 0.663 nan 8.360 nan 0.000 0.500 43 R N 0.795 121.237 120.500 -0.095 0.000 2.778 43 R HA 0.584 4.931 4.340 0.012 0.000 0.277 43 R C -0.825 175.334 176.300 -0.235 0.000 0.977 43 R CA -0.768 55.204 56.100 -0.213 0.000 0.950 43 R CB 2.423 32.504 30.300 -0.366 0.000 1.165 43 R HN -0.170 nan 8.270 nan 0.000 0.474 44 V N 1.871 121.606 119.914 -0.297 0.000 2.630 44 V HA 0.453 4.580 4.120 0.012 0.000 0.305 44 V C -1.000 174.831 176.094 -0.437 0.000 1.046 44 V CA -0.746 61.427 62.300 -0.211 0.000 0.934 44 V CB 1.351 33.123 31.823 -0.085 0.000 1.003 44 V HN 0.575 nan 8.190 nan 0.000 0.451 45 Y N 2.379 122.495 120.300 -0.306 0.000 2.485 45 Y HA 0.642 5.199 4.550 0.012 0.000 0.345 45 Y C -0.711 175.058 175.900 -0.218 0.000 0.998 45 Y CA -0.671 57.152 58.100 -0.463 0.000 1.059 45 Y CB 2.197 39.824 38.460 -1.389 0.000 1.234 45 Y HN 0.588 nan 8.280 nan 0.000 0.461 46 F N 4.075 124.013 119.950 -0.019 0.000 2.507 46 F HA 0.517 5.052 4.527 0.012 0.000 0.328 46 F C -1.523 174.396 175.800 0.198 0.000 1.136 46 F CA -1.192 56.864 58.000 0.093 0.000 0.930 46 F CB 0.928 39.961 39.000 0.054 0.000 1.166 46 F HN 0.376 nan 8.300 nan 0.000 0.436 47 L N 7.476 128.509 121.223 -0.315 0.000 2.313 47 L HA 0.334 4.681 4.340 0.012 0.000 0.282 47 L C -0.353 176.347 176.870 -0.284 0.000 1.092 47 L CA 0.456 55.227 54.840 -0.115 0.000 0.831 47 L CB 0.672 42.706 42.059 -0.042 0.000 1.159 47 L HN 0.897 nan 8.230 nan 0.000 0.442 48 L N 3.454 124.685 121.223 0.013 0.000 2.185 48 L HA 0.241 4.589 4.340 0.012 0.000 0.198 48 L C 0.460 177.368 176.870 0.064 0.000 1.079 48 L CA 0.419 55.315 54.840 0.092 0.000 0.780 48 L CB -0.115 42.054 42.059 0.184 0.000 0.955 48 L HN 0.483 nan 8.230 nan 0.000 0.462 49 K N -0.119 120.327 120.400 0.077 0.000 2.426 49 K HA 0.638 4.965 4.320 0.012 0.000 0.251 49 K C -0.282 176.361 176.600 0.072 0.000 0.941 49 K CA 0.148 56.478 56.287 0.072 0.000 0.808 49 K CB 1.935 34.479 32.500 0.075 0.000 1.265 49 K HN 0.222 nan 8.250 nan 0.000 0.432 50 G N 0.380 109.228 108.800 0.079 0.000 2.582 50 G HA2 0.168 4.135 3.960 0.012 0.000 0.222 50 G HA3 0.168 4.135 3.960 0.012 0.000 0.222 50 G C -1.351 173.613 174.900 0.107 0.000 1.311 50 G CA -0.408 44.737 45.100 0.075 0.000 0.915 50 G HN 0.794 nan 8.290 nan 0.000 0.528 51 A N -1.351 121.508 122.820 0.065 0.000 2.365 51 A HA 0.866 5.194 4.320 0.012 0.000 0.318 51 A C -0.376 177.177 177.584 -0.051 0.000 1.091 51 A CA -0.146 51.924 52.037 0.056 0.000 0.763 51 A CB 2.178 21.128 19.000 -0.084 0.000 1.248 51 A HN 1.895 nan 8.150 nan 0.000 0.442 52 V N 2.115 121.919 119.914 -0.184 0.000 2.495 52 V HA 0.397 4.524 4.120 0.012 0.000 0.298 52 V C 0.078 175.933 176.094 -0.399 0.000 1.031 52 V CA -0.630 61.449 62.300 -0.368 0.000 0.871 52 V CB 1.718 33.115 31.823 -0.709 0.000 0.988 52 V HN 0.903 nan 8.190 nan 0.000 0.432 53 K N 5.035 125.212 120.400 -0.371 0.000 2.234 53 K HA 0.634 4.962 4.320 0.012 0.000 0.277 53 K C -1.212 175.124 176.600 -0.441 0.000 1.038 53 K CA -0.479 55.578 56.287 -0.385 0.000 0.888 53 K CB 0.756 33.087 32.500 -0.282 0.000 1.091 53 K HN 0.579 nan 8.250 nan 0.000 0.467 54 L N 3.486 124.467 121.223 -0.403 0.000 2.295 54 L HA 0.455 4.802 4.340 0.012 0.000 0.285 54 L C -0.248 176.419 176.870 -0.339 0.000 1.035 54 L CA -0.524 54.093 54.840 -0.373 0.000 0.806 54 L CB 1.731 43.591 42.059 -0.331 0.000 1.214 54 L HN 0.750 nan 8.230 nan 0.000 0.426 55 S N 1.619 117.171 115.700 -0.246 0.000 2.579 55 S HA 0.758 5.235 4.470 0.012 0.000 0.272 55 S C -0.958 173.644 174.600 0.004 0.000 1.141 55 S CA -1.103 56.999 58.200 -0.163 0.000 0.843 55 S CB 2.285 65.445 63.200 -0.066 0.000 1.122 55 S HN 0.584 nan 8.310 nan 0.000 0.468 56 R N 0.752 121.260 120.500 0.014 0.000 2.407 56 R HA 0.705 5.052 4.340 0.012 0.000 0.303 56 R C -1.568 174.651 176.300 -0.134 0.000 0.981 56 R CA -0.463 55.679 56.100 0.070 0.000 0.905 56 R CB 1.132 31.448 30.300 0.027 0.000 1.099 56 R HN 0.612 nan 8.270 nan 0.000 0.459 57 V N 5.856 125.687 119.914 -0.138 0.000 2.370 57 V HA 0.373 4.501 4.120 0.012 0.000 0.283 57 V C -0.739 175.213 176.094 -0.236 0.000 1.023 57 V CA -0.670 61.564 62.300 -0.109 0.000 0.857 57 V CB 0.767 32.583 31.823 -0.012 0.000 0.985 57 V HN 0.664 nan 8.190 nan 0.000 0.443 58 Y N 1.601 121.944 120.300 0.073 0.000 2.335 58 Y HA 0.280 4.837 4.550 0.012 0.000 0.323 58 Y C 1.660 177.586 175.900 0.043 0.000 1.224 58 Y CA -0.495 57.639 58.100 0.056 0.000 1.241 58 Y CB 0.844 39.331 38.460 0.045 0.000 1.235 58 Y HN 0.651 nan 8.280 nan 0.000 0.492 59 E N 1.594 121.909 120.200 0.191 0.000 2.108 59 E HA -0.349 4.008 4.350 0.012 0.000 0.203 59 E C 2.101 178.759 176.600 0.096 0.000 1.022 59 E CA 1.856 58.322 56.400 0.110 0.000 0.823 59 E CB -0.197 29.558 29.700 0.091 0.000 0.744 59 E HN 0.863 nan 8.360 nan 0.000 0.456 60 A N -0.134 122.751 122.820 0.108 0.000 1.986 60 A HA -0.128 4.199 4.320 0.012 0.000 0.220 60 A C 2.001 179.633 177.584 0.079 0.000 1.171 60 A CA 2.149 54.233 52.037 0.078 0.000 0.640 60 A CB -0.425 18.613 19.000 0.064 0.000 0.811 60 A HN 0.486 nan 8.150 nan 0.000 0.451 61 G N -1.677 107.186 108.800 0.106 0.000 2.227 61 G HA2 -0.149 3.818 3.960 0.012 0.000 0.168 61 G HA3 -0.149 3.818 3.960 0.012 0.000 0.168 61 G C -0.023 174.942 174.900 0.109 0.000 1.006 61 G CA 0.308 45.462 45.100 0.090 0.000 0.684 61 G HN 0.739 nan 8.290 nan 0.000 0.489 62 E N 1.357 121.649 120.200 0.153 0.000 2.290 62 E HA 0.391 4.749 4.350 0.012 0.000 0.277 62 E C -0.153 176.580 176.600 0.221 0.000 1.035 62 E CA -0.257 56.242 56.400 0.166 0.000 0.873 62 E CB 0.355 30.146 29.700 0.151 0.000 1.029 62 E HN 0.445 nan 8.360 nan 0.000 0.419 63 E N 4.421 124.711 120.200 0.150 0.000 2.191 63 E HA 0.300 4.658 4.350 0.012 0.000 0.278 63 E C -0.368 176.302 176.600 0.116 0.000 0.972 63 E CA -0.888 55.589 56.400 0.128 0.000 0.804 63 E CB 1.517 31.277 29.700 0.100 0.000 1.110 63 E HN 0.407 nan 8.360 nan 0.000 0.394 64 I N 2.139 122.780 120.570 0.117 0.000 2.404 64 I HA 0.147 4.324 4.170 0.012 0.000 0.293 64 I C 0.301 176.400 176.117 -0.029 0.000 0.992 64 I CA -0.778 60.567 61.300 0.074 0.000 1.149 64 I CB 1.538 39.648 38.000 0.184 0.000 1.315 64 I HN 0.351 nan 8.210 nan 0.000 0.446 65 T N 5.902 120.402 114.554 -0.089 0.000 2.814 65 T HA 0.233 4.590 4.350 0.012 0.000 0.297 65 T C 1.400 175.992 174.700 -0.181 0.000 0.956 65 T CA -0.345 61.657 62.100 -0.163 0.000 1.123 65 T CB 1.198 69.947 68.868 -0.197 0.000 0.902 65 T HN 0.549 nan 8.240 nan 0.000 0.528 66 V N 0.675 120.434 119.914 -0.259 0.000 3.307 66 V HA 0.717 4.845 4.120 0.012 0.000 0.253 66 V C 0.555 176.528 176.094 -0.201 0.000 1.149 66 V CA 0.473 62.622 62.300 -0.252 0.000 1.112 66 V CB -0.479 31.088 31.823 -0.426 0.000 0.777 66 V HN 0.922 nan 8.190 nan 0.000 0.464 67 A N -0.067 122.618 122.820 -0.224 0.000 2.566 67 A HA 0.767 5.094 4.320 0.012 0.000 0.297 67 A C -1.390 176.072 177.584 -0.204 0.000 1.059 67 A CA -0.466 51.469 52.037 -0.170 0.000 0.691 67 A CB 1.612 20.519 19.000 -0.155 0.000 1.282 67 A HN 0.285 nan 8.150 nan 0.000 0.401 68 L N 2.695 123.840 121.223 -0.130 0.000 2.324 68 L HA 0.372 4.719 4.340 0.012 0.000 0.274 68 L C -1.183 175.673 176.870 -0.023 0.000 1.012 68 L CA -0.775 53.981 54.840 -0.141 0.000 0.859 68 L CB 1.158 43.164 42.059 -0.088 0.000 1.224 68 L HN 0.596 nan 8.230 nan 0.000 0.429 69 L N 4.632 125.790 121.223 -0.107 0.000 2.349 69 L HA 0.404 4.751 4.340 0.012 0.000 0.275 69 L C 0.571 177.469 176.870 0.047 0.000 1.115 69 L CA 0.201 54.983 54.840 -0.098 0.000 0.820 69 L CB 1.106 42.998 42.059 -0.279 0.000 1.135 69 L HN 0.587 nan 8.230 nan 0.000 0.445 70 R N 1.976 122.442 120.500 -0.057 0.000 2.705 70 R HA 0.549 4.897 4.340 0.012 0.000 0.246 70 R C -0.657 175.582 176.300 -0.101 0.000 1.142 70 R CA -0.878 55.146 56.100 -0.128 0.000 1.114 70 R CB 0.755 30.734 30.300 -0.536 0.000 1.256 70 R HN 0.514 nan 8.270 nan 0.000 0.536 71 E N 0.623 120.773 120.200 -0.082 0.000 2.413 71 E HA -0.019 4.338 4.350 0.012 0.000 0.263 71 E C -0.559 175.951 176.600 -0.151 0.000 1.015 71 E CA 0.276 56.625 56.400 -0.085 0.000 0.916 71 E CB 0.162 29.849 29.700 -0.021 0.000 0.947 71 E HN 0.747 nan 8.360 nan 0.000 0.440 72 N N 0.249 118.761 118.700 -0.314 0.000 2.869 72 N HA -0.135 4.612 4.740 0.012 0.000 0.249 72 N C -1.310 173.958 175.510 -0.404 0.000 1.104 72 N CA 0.302 53.093 53.050 -0.432 0.000 0.760 72 N CB -0.597 37.906 38.487 0.028 0.000 1.108 72 N HN 0.253 nan 8.380 nan 0.000 0.555 73 S N 0.315 115.774 115.700 -0.402 0.000 2.489 73 S HA 0.520 4.997 4.470 0.012 0.000 0.291 73 S C 0.506 175.087 174.600 -0.032 0.000 1.151 73 S CA -0.796 57.330 58.200 -0.124 0.000 1.082 73 S CB 2.391 65.560 63.200 -0.051 0.000 1.019 73 S HN 0.118 nan 8.310 nan 0.000 0.492 74 V N 4.362 124.379 119.914 0.172 0.000 2.686 74 V HA 0.581 4.708 4.120 0.012 0.000 0.295 74 V C -0.195 176.103 176.094 0.340 0.000 1.055 74 V CA -0.053 62.412 62.300 0.275 0.000 1.050 74 V CB -0.113 31.860 31.823 0.251 0.000 0.984 74 V HN 0.838 nan 8.190 nan 0.000 0.482 75 F N 0.164 120.215 119.950 0.167 0.000 2.779 75 F HA 0.781 5.316 4.527 0.012 0.000 0.316 75 F C 0.417 176.390 175.800 0.288 0.000 1.164 75 F CA -0.349 57.748 58.000 0.161 0.000 0.924 75 F CB 1.398 40.438 39.000 0.067 0.000 1.348 75 F HN 0.875 nan 8.300 nan 0.000 0.467 76 G N 0.592 109.653 108.800 0.435 0.000 2.132 76 G HA2 -0.147 3.821 3.960 0.012 0.000 0.228 76 G HA3 -0.147 3.821 3.960 0.012 0.000 0.228 76 G C 0.438 175.414 174.900 0.128 0.000 1.000 76 G CA 0.526 45.803 45.100 0.295 0.000 0.693 76 G HN 2.031 nan 8.290 nan 0.000 0.515 77 V N -1.496 118.506 119.914 0.146 0.000 3.241 77 V HA 0.184 4.311 4.120 0.012 0.000 0.269 77 V C 2.450 178.571 176.094 0.046 0.000 1.151 77 V CA 1.837 64.191 62.300 0.091 0.000 1.158 77 V CB -0.196 31.693 31.823 0.110 0.000 0.764 77 V HN 0.816 nan 8.190 nan 0.000 0.508 78 L N 2.589 123.815 121.223 0.004 0.000 2.187 78 L HA -0.134 4.214 4.340 0.012 0.000 0.213 78 L C 2.662 179.514 176.870 -0.031 0.000 1.100 78 L CA 2.506 57.327 54.840 -0.031 0.000 0.765 78 L CB -0.809 41.152 42.059 -0.163 0.000 0.904 78 L HN 0.666 nan 8.230 nan 0.000 0.437 79 S N -1.475 114.198 115.700 -0.045 0.000 2.453 79 S HA -0.086 4.392 4.470 0.012 0.000 0.231 79 S C 1.824 176.412 174.600 -0.018 0.000 1.005 79 S CA 0.937 59.112 58.200 -0.042 0.000 0.949 79 S CB -0.819 62.346 63.200 -0.057 0.000 0.774 79 S HN 0.531 nan 8.310 nan 0.000 0.510 80 L N -0.169 121.053 121.223 -0.001 0.000 2.610 80 L HA 0.159 4.506 4.340 0.012 0.000 0.232 80 L C 1.842 178.719 176.870 0.012 0.000 1.149 80 L CA 0.104 54.948 54.840 0.007 0.000 0.872 80 L CB -0.303 41.767 42.059 0.019 0.000 0.992 80 L HN 0.273 nan 8.230 nan 0.000 0.447 81 L N -0.740 120.492 121.223 0.014 0.000 2.496 81 L HA 0.033 4.380 4.340 0.012 0.000 0.189 81 L C 2.387 179.265 176.870 0.014 0.000 1.308 81 L CA 1.852 56.705 54.840 0.021 0.000 0.912 81 L CB -0.717 41.364 42.059 0.037 0.000 1.148 81 L HN 0.181 nan 8.230 nan 0.000 0.537 82 T N -2.117 112.446 114.554 0.015 0.000 3.148 82 T HA 0.352 4.710 4.350 0.012 0.000 0.253 82 T C 1.201 175.900 174.700 -0.001 0.000 1.134 82 T CA 0.361 62.467 62.100 0.010 0.000 1.051 82 T CB -0.675 68.203 68.868 0.016 0.000 0.959 82 T HN 0.584 nan 8.240 nan 0.000 0.525 83 G N 2.711 111.507 108.800 -0.007 0.000 2.614 83 G HA2 -0.465 3.502 3.960 0.012 0.000 0.303 83 G HA3 -0.465 3.502 3.960 0.012 0.000 0.303 83 G C 0.650 175.536 174.900 -0.023 0.000 1.270 83 G CA 0.507 45.596 45.100 -0.018 0.000 0.988 83 G HN 0.617 nan 8.290 nan 0.000 0.551 84 N N 1.646 120.334 118.700 -0.021 0.000 2.571 84 N HA 0.003 4.751 4.740 0.012 0.000 0.189 84 N C 1.536 177.039 175.510 -0.013 0.000 1.154 84 N CA 1.720 54.758 53.050 -0.020 0.000 0.907 84 N CB -0.238 38.239 38.487 -0.016 0.000 0.977 84 N HN 0.754 nan 8.380 nan 0.000 0.449 85 K N -1.333 119.062 120.400 -0.008 0.000 2.681 85 K HA 0.282 4.610 4.320 0.012 0.000 0.211 85 K C -0.432 176.170 176.600 0.003 0.000 1.075 85 K CA -0.556 55.730 56.287 -0.002 0.000 1.141 85 K CB 0.383 32.882 32.500 -0.000 0.000 0.896 85 K HN -0.020 nan 8.250 nan 0.000 0.470 86 S N 0.425 116.124 115.700 -0.000 0.000 2.567 86 S HA 0.280 4.758 4.470 0.012 0.000 0.270 86 S C -2.070 172.528 174.600 -0.003 0.000 1.152 86 S CA -0.799 57.409 58.200 0.012 0.000 0.835 86 S CB 1.517 64.735 63.200 0.029 0.000 1.115 86 S HN 0.248 nan 8.310 nan 0.000 0.459 87 D N 1.883 122.293 120.400 0.018 0.000 2.228 87 D HA 0.424 5.072 4.640 0.012 0.000 0.247 87 D C -0.263 176.002 176.300 -0.058 0.000 0.995 87 D CA -0.588 53.406 54.000 -0.010 0.000 0.903 87 D CB 0.895 41.709 40.800 0.023 0.000 1.205 87 D HN 0.376 nan 8.370 nan 0.000 0.459 88 R N 1.322 121.723 120.500 -0.166 0.000 2.585 88 R HA 0.067 4.414 4.340 0.012 0.000 0.275 88 R C 0.602 176.797 176.300 -0.176 0.000 1.018 88 R CA 0.266 56.163 56.100 -0.337 0.000 1.072 88 R CB -0.048 30.074 30.300 -0.297 0.000 0.953 88 R HN 0.548 nan 8.270 nan 0.000 0.419 89 F N -1.004 118.870 119.950 -0.127 0.000 2.724 89 F HA 0.312 4.846 4.527 0.012 0.000 0.306 89 F C 0.233 175.990 175.800 -0.072 0.000 1.100 89 F CA -0.893 57.017 58.000 -0.151 0.000 1.255 89 F CB -0.132 38.700 39.000 -0.280 0.000 1.072 89 F HN 0.264 nan 8.300 nan 0.000 0.589 90 Y N 0.679 120.949 120.300 -0.050 0.000 2.432 90 Y HA 0.343 4.900 4.550 0.012 0.000 0.322 90 Y C 0.208 176.275 175.900 0.278 0.000 1.246 90 Y CA -1.172 57.006 58.100 0.130 0.000 1.268 90 Y CB 0.762 39.279 38.460 0.095 0.000 1.276 90 Y HN -0.022 nan 8.280 nan 0.000 0.499 91 H N 0.924 120.127 119.070 0.221 0.000 2.504 91 H HA 0.650 5.213 4.556 0.012 0.000 0.322 91 H C -1.321 173.828 175.328 -0.299 0.000 1.055 91 H CA -0.929 55.113 56.048 -0.010 0.000 1.231 91 H CB 0.968 30.714 29.762 -0.026 0.000 1.417 91 H HN 0.804 nan 8.280 nan 0.000 0.472 92 A N 5.486 127.812 122.820 -0.824 0.000 2.288 92 A HA 0.537 4.864 4.320 0.012 0.000 0.320 92 A C -0.984 176.005 177.584 -0.991 0.000 1.217 92 A CA -0.543 50.823 52.037 -1.118 0.000 0.840 92 A CB 1.068 18.976 19.000 -1.819 0.000 1.179 92 A HN 0.465 nan 8.150 nan 0.000 0.504 93 V N 1.609 121.046 119.914 -0.795 0.000 2.789 93 V HA 0.623 4.750 4.120 0.012 0.000 0.311 93 V C 0.463 176.308 176.094 -0.414 0.000 1.073 93 V CA -0.455 61.479 62.300 -0.609 0.000 0.921 93 V CB 1.991 33.484 31.823 -0.551 0.000 1.009 93 V HN 1.214 nan 8.190 nan 0.000 0.426 94 A N 3.377 126.009 122.820 -0.314 0.000 2.410 94 A HA 0.337 4.665 4.320 0.012 0.000 0.292 94 A C 0.462 177.987 177.584 -0.098 0.000 1.232 94 A CA 0.035 51.959 52.037 -0.187 0.000 0.893 94 A CB -0.439 18.510 19.000 -0.085 0.000 1.131 94 A HN 0.860 nan 8.150 nan 0.000 0.530 95 F N 3.105 122.919 119.950 -0.226 0.000 2.367 95 F HA 0.032 4.566 4.527 0.013 0.000 0.298 95 F C 1.464 177.170 175.800 -0.158 0.000 1.094 95 F CA 1.845 59.725 58.000 -0.200 0.000 1.409 95 F CB 0.214 39.075 39.000 -0.231 0.000 1.064 95 F HN 0.575 nan 8.300 nan 0.000 0.528 96 T N -3.127 111.366 114.554 -0.101 0.000 2.831 96 T HA 0.508 4.866 4.350 0.012 0.000 0.287 96 T C -2.890 171.777 174.700 -0.056 0.000 1.070 96 T CA -2.469 59.551 62.100 -0.133 0.000 1.010 96 T CB 1.413 70.234 68.868 -0.078 0.000 1.264 96 T HN -0.376 nan 8.240 nan 0.000 0.532 97 P HA 0.347 nan 4.420 nan 0.000 0.264 97 P C -1.020 176.312 177.300 0.054 0.000 1.183 97 P CA -0.200 62.912 63.100 0.019 0.000 0.763 97 P CB 0.421 32.129 31.700 0.013 0.000 0.807 98 V N 3.789 123.772 119.914 0.115 0.000 2.823 98 V HA 0.373 4.500 4.120 0.012 0.000 0.312 98 V C -0.081 176.141 176.094 0.214 0.000 1.072 98 V CA -0.525 61.863 62.300 0.147 0.000 0.937 98 V CB 2.259 34.156 31.823 0.123 0.000 1.013 98 V HN 0.473 nan 8.190 nan 0.000 0.430 99 E N 3.931 124.240 120.200 0.183 0.000 2.234 99 E HA 0.747 5.104 4.350 0.012 0.000 0.266 99 E C -1.549 175.184 176.600 0.222 0.000 0.877 99 E CA -0.657 55.863 56.400 0.199 0.000 0.758 99 E CB 2.553 32.335 29.700 0.135 0.000 1.170 99 E HN 0.523 nan 8.360 nan 0.000 0.415 100 L N -0.517 120.872 121.223 0.276 0.000 2.600 100 L HA 0.635 4.982 4.340 0.012 0.000 0.257 100 L C -1.696 175.336 176.870 0.270 0.000 1.048 100 L CA -0.958 54.056 54.840 0.291 0.000 0.869 100 L CB 0.823 43.091 42.059 0.348 0.000 1.482 100 L HN 0.461 nan 8.230 nan 0.000 0.408 101 L N 0.912 122.292 121.223 0.261 0.000 2.313 101 L HA 0.975 5.322 4.340 0.012 0.000 0.268 101 L C -0.073 176.843 176.870 0.076 0.000 1.010 101 L CA -0.400 54.539 54.840 0.164 0.000 0.814 101 L CB 2.075 44.220 42.059 0.142 0.000 1.304 101 L HN 1.026 nan 8.230 nan 0.000 0.441 102 S N 0.411 116.088 115.700 -0.039 0.000 2.547 102 S HA 0.915 5.392 4.470 0.012 0.000 0.270 102 S C -1.365 173.123 174.600 -0.187 0.000 1.150 102 S CA -0.434 57.615 58.200 -0.251 0.000 0.850 102 S CB 2.073 64.993 63.200 -0.467 0.000 1.118 102 S HN 0.975 nan 8.310 nan 0.000 0.461 103 A N 1.949 124.632 122.820 -0.228 0.000 2.572 103 A HA 0.951 5.278 4.320 0.012 0.000 0.295 103 A C -3.230 174.263 177.584 -0.152 0.000 1.072 103 A CA -1.773 50.178 52.037 -0.144 0.000 0.691 103 A CB 1.411 20.352 19.000 -0.099 0.000 1.291 103 A HN 0.652 nan 8.150 nan 0.000 0.404 104 P HA 0.171 nan 4.420 nan 0.000 0.272 104 P C 0.873 178.130 177.300 -0.072 0.000 1.223 104 P CA -0.204 62.846 63.100 -0.084 0.000 0.784 104 P CB 0.776 32.445 31.700 -0.053 0.000 0.923 105 I N 2.623 123.155 120.570 -0.064 0.000 2.151 105 I HA -0.293 3.884 4.170 0.012 0.000 0.243 105 I C 2.123 178.217 176.117 -0.038 0.000 1.080 105 I CA 1.849 63.120 61.300 -0.050 0.000 1.339 105 I CB -0.785 37.191 38.000 -0.040 0.000 1.039 105 I HN 0.430 nan 8.210 nan 0.000 0.409 106 E N 0.432 120.613 120.200 -0.032 0.000 2.160 106 E HA -0.347 4.011 4.350 0.012 0.000 0.195 106 E C 2.009 178.593 176.600 -0.027 0.000 0.991 106 E CA 1.831 58.216 56.400 -0.025 0.000 0.810 106 E CB -1.017 28.671 29.700 -0.021 0.000 0.742 106 E HN 0.799 nan 8.360 nan 0.000 0.466 107 Q N 0.891 120.671 119.800 -0.033 0.000 2.123 107 Q HA -0.058 4.289 4.340 0.012 0.000 0.199 107 Q C 2.288 178.266 176.000 -0.036 0.000 0.966 107 Q CA 1.131 56.914 55.803 -0.034 0.000 0.845 107 Q CB 0.250 28.964 28.738 -0.040 0.000 0.907 107 Q HN 0.204 nan 8.270 nan 0.000 0.439 108 V N 1.274 121.164 119.914 -0.041 0.000 2.358 108 V HA -0.226 3.902 4.120 0.012 0.000 0.246 108 V C 1.923 178.000 176.094 -0.029 0.000 1.047 108 V CA 2.024 64.300 62.300 -0.039 0.000 1.035 108 V CB -0.519 31.279 31.823 -0.043 0.000 0.658 108 V HN 0.393 nan 8.190 nan 0.000 0.452 109 E N -0.173 120.012 120.200 -0.024 0.000 2.085 109 E HA -0.315 4.043 4.350 0.012 0.000 0.194 109 E C 2.273 178.862 176.600 -0.017 0.000 0.994 109 E CA 1.573 57.962 56.400 -0.018 0.000 0.801 109 E CB -0.158 29.533 29.700 -0.015 0.000 0.743 109 E HN 0.628 nan 8.360 nan 0.000 0.453 110 Q N 0.433 120.221 119.800 -0.019 0.000 2.046 110 Q HA -0.143 4.204 4.340 0.012 0.000 0.200 110 Q C 2.197 178.185 176.000 -0.020 0.000 0.975 110 Q CA 1.306 57.098 55.803 -0.018 0.000 0.836 110 Q CB -0.138 28.589 28.738 -0.018 0.000 0.896 110 Q HN 0.245 nan 8.270 nan 0.000 0.428 111 A N 0.690 123.495 122.820 -0.025 0.000 2.076 111 A HA -0.148 4.179 4.320 0.012 0.000 0.220 111 A C 1.976 179.544 177.584 -0.025 0.000 1.160 111 A CA 0.936 52.957 52.037 -0.028 0.000 0.653 111 A CB -0.531 18.447 19.000 -0.036 0.000 0.801 111 A HN 0.437 nan 8.150 nan 0.000 0.455 112 L N -1.321 119.889 121.223 -0.022 0.000 2.072 112 L HA -0.163 4.185 4.340 0.012 0.000 0.205 112 L C 2.564 179.426 176.870 -0.015 0.000 1.079 112 L CA 1.600 56.429 54.840 -0.018 0.000 0.752 112 L CB -0.416 41.635 42.059 -0.014 0.000 0.906 112 L HN 0.320 nan 8.230 nan 0.000 0.436 113 K N 0.485 120.877 120.400 -0.013 0.000 1.985 113 K HA -0.169 4.158 4.320 0.012 0.000 0.210 113 K C 1.760 178.352 176.600 -0.012 0.000 1.047 113 K CA 1.489 57.770 56.287 -0.011 0.000 0.932 113 K CB -0.131 32.363 32.500 -0.010 0.000 0.716 113 K HN 0.292 nan 8.250 nan 0.000 0.439 114 E N 0.486 120.677 120.200 -0.014 0.000 2.501 114 E HA -0.126 4.231 4.350 0.012 0.000 0.203 114 E C -0.101 176.489 176.600 -0.017 0.000 1.072 114 E CA 0.360 56.752 56.400 -0.015 0.000 0.885 114 E CB -0.123 29.567 29.700 -0.016 0.000 0.813 114 E HN 0.128 nan 8.360 nan 0.000 0.556 115 N N -0.511 118.179 118.700 -0.017 0.000 2.946 115 N HA 0.085 4.833 4.740 0.012 0.000 0.213 115 N C -2.627 172.874 175.510 -0.016 0.000 1.440 115 N CA -1.329 51.710 53.050 -0.018 0.000 0.745 115 N CB 0.955 39.428 38.487 -0.024 0.000 1.471 115 N HN -0.210 nan 8.380 nan 0.000 0.569 116 P HA 0.039 nan 4.420 nan 0.000 0.242 116 P C 0.186 177.480 177.300 -0.009 0.000 1.198 116 P CA 0.917 64.011 63.100 -0.009 0.000 0.756 116 P CB 0.549 32.245 31.700 -0.007 0.000 0.911 117 E N -1.048 119.145 120.200 -0.012 0.000 2.162 117 E HA 0.030 4.387 4.350 0.012 0.000 0.193 117 E C 1.797 178.388 176.600 -0.016 0.000 0.953 117 E CA -0.013 56.380 56.400 -0.012 0.000 0.849 117 E CB -1.144 28.548 29.700 -0.013 0.000 0.810 117 E HN 0.036 nan 8.360 nan 0.000 0.470 118 L N 1.317 122.526 121.223 -0.023 0.000 2.013 118 L HA -0.240 4.107 4.340 0.012 0.000 0.212 118 L C 2.301 179.158 176.870 -0.021 0.000 1.073 118 L CA 2.197 57.017 54.840 -0.032 0.000 0.753 118 L CB -0.868 41.166 42.059 -0.041 0.000 0.890 118 L HN 0.301 nan 8.230 nan 0.000 0.432 119 S N -0.127 115.564 115.700 -0.015 0.000 2.380 119 S HA -0.358 4.119 4.470 0.012 0.000 0.229 119 S C 2.094 176.694 174.600 0.000 0.000 1.050 119 S CA 2.461 60.658 58.200 -0.006 0.000 1.100 119 S CB -0.421 62.776 63.200 -0.005 0.000 0.984 119 S HN 0.459 nan 8.310 nan 0.000 0.434 120 M N 0.977 120.577 119.600 -0.000 0.000 2.149 120 M HA 0.070 4.558 4.480 0.012 0.000 0.261 120 M C 1.832 178.137 176.300 0.009 0.000 1.064 120 M CA 1.517 56.820 55.300 0.004 0.000 1.102 120 M CB -0.678 31.923 32.600 0.002 0.000 1.369 120 M HN 0.461 nan 8.290 nan 0.000 0.408 121 L N -1.229 119.996 121.223 0.003 0.000 2.217 121 L HA -0.152 4.195 4.340 0.012 0.000 0.211 121 L C 2.322 179.206 176.870 0.024 0.000 1.107 121 L CA 0.631 55.475 54.840 0.008 0.000 0.783 121 L CB -0.564 41.489 42.059 -0.010 0.000 0.919 121 L HN 0.344 nan 8.230 nan 0.000 0.442 122 M N -0.748 118.864 119.600 0.019 0.000 2.123 122 M HA -0.153 4.334 4.480 0.012 0.000 0.263 122 M C 2.410 178.738 176.300 0.047 0.000 1.069 122 M CA 1.684 57.007 55.300 0.038 0.000 1.133 122 M CB -0.719 31.896 32.600 0.025 0.000 1.356 122 M HN 0.241 nan 8.290 nan 0.000 0.415 123 L N -0.273 120.970 121.223 0.033 0.000 2.051 123 L HA -0.277 4.071 4.340 0.012 0.000 0.214 123 L C 2.710 179.602 176.870 0.037 0.000 1.076 123 L CA 1.567 56.426 54.840 0.032 0.000 0.758 123 L CB -0.603 41.470 42.059 0.023 0.000 0.890 123 L HN 0.317 nan 8.230 nan 0.000 0.433 124 R N -0.575 119.947 120.500 0.036 0.000 2.092 124 R HA -0.101 4.246 4.340 0.012 0.000 0.231 124 R C 2.371 178.702 176.300 0.053 0.000 1.119 124 R CA 1.138 57.261 56.100 0.038 0.000 0.970 124 R CB -0.662 29.659 30.300 0.033 0.000 0.864 124 R HN 0.458 nan 8.270 nan 0.000 0.440 125 G N 1.173 110.016 108.800 0.073 0.000 2.421 125 G HA2 -0.214 3.753 3.960 0.012 0.000 0.216 125 G HA3 -0.214 3.753 3.960 0.012 0.000 0.216 125 G C 1.425 176.378 174.900 0.087 0.000 1.171 125 G CA 0.426 45.586 45.100 0.100 0.000 0.775 125 G HN 0.116 nan 8.290 nan 0.000 0.543 126 L N 0.789 122.060 121.223 0.079 0.000 2.141 126 L HA -0.060 4.288 4.340 0.012 0.000 0.209 126 L C 3.132 180.036 176.870 0.056 0.000 1.094 126 L CA 1.065 55.949 54.840 0.073 0.000 0.763 126 L CB -0.478 41.621 42.059 0.068 0.000 0.908 126 L HN 0.185 nan 8.230 nan 0.000 0.437 127 S N -0.570 115.158 115.700 0.046 0.000 2.368 127 S HA -0.196 4.281 4.470 0.012 0.000 0.225 127 S C 2.235 176.854 174.600 0.031 0.000 1.030 127 S CA 1.664 59.884 58.200 0.035 0.000 0.999 127 S CB -0.160 63.056 63.200 0.028 0.000 0.844 127 S HN 0.393 nan 8.310 nan 0.000 0.459 128 S N 1.069 116.789 115.700 0.033 0.000 2.368 128 S HA -0.077 4.400 4.470 0.012 0.000 0.225 128 S C 2.071 176.685 174.600 0.022 0.000 1.030 128 S CA 0.772 58.986 58.200 0.023 0.000 0.999 128 S CB -0.172 63.044 63.200 0.026 0.000 0.844 128 S HN 0.285 nan 8.310 nan 0.000 0.459 129 R N 0.823 121.346 120.500 0.037 0.000 2.073 129 R HA 0.040 4.387 4.340 0.012 0.000 0.234 129 R C 2.265 178.586 176.300 0.035 0.000 1.134 129 R CA 1.347 57.471 56.100 0.039 0.000 0.952 129 R CB -1.219 29.120 30.300 0.066 0.000 0.850 129 R HN 0.514 nan 8.270 nan 0.000 0.433 130 I N 1.007 121.600 120.570 0.039 0.000 2.163 130 I HA -0.314 3.863 4.170 0.012 0.000 0.243 130 I C 2.349 178.480 176.117 0.023 0.000 1.085 130 I CA 1.353 62.673 61.300 0.035 0.000 1.347 130 I CB -0.328 37.692 38.000 0.034 0.000 1.044 130 I HN 0.079 nan 8.210 nan 0.000 0.408 131 L N -0.151 121.082 121.223 0.017 0.000 2.083 131 L HA -0.233 4.114 4.340 0.012 0.000 0.209 131 L C 2.634 179.507 176.870 0.006 0.000 1.083 131 L CA 1.347 56.192 54.840 0.008 0.000 0.752 131 L CB -0.575 41.487 42.059 0.004 0.000 0.899 131 L HN 0.349 nan 8.230 nan 0.000 0.433 132 Q N -0.660 119.143 119.800 0.004 0.000 2.079 132 Q HA -0.149 4.198 4.340 0.012 0.000 0.200 132 Q C 2.189 178.194 176.000 0.008 0.000 0.974 132 Q CA 1.985 57.787 55.803 -0.002 0.000 0.840 132 Q CB -0.281 28.448 28.738 -0.015 0.000 0.898 132 Q HN 0.508 nan 8.270 nan 0.000 0.430 133 T N 1.381 115.943 114.554 0.013 0.000 2.684 133 T HA -0.181 4.176 4.350 0.012 0.000 0.267 133 T C 1.526 176.236 174.700 0.017 0.000 1.036 133 T CA 1.523 63.633 62.100 0.016 0.000 1.148 133 T CB -0.290 68.593 68.868 0.026 0.000 0.863 133 T HN 0.344 nan 8.240 nan 0.000 0.436 134 E N 0.617 120.826 120.200 0.015 0.000 2.130 134 E HA -0.162 4.195 4.350 0.012 0.000 0.196 134 E C 2.101 178.707 176.600 0.009 0.000 0.998 134 E CA 1.142 57.548 56.400 0.009 0.000 0.806 134 E CB -0.282 29.420 29.700 0.004 0.000 0.738 134 E HN 0.253 nan 8.360 nan 0.000 0.459 135 M N 0.179 119.788 119.600 0.015 0.000 2.213 135 M HA -0.087 4.400 4.480 0.012 0.000 0.263 135 M C 2.010 178.339 176.300 0.048 0.000 1.062 135 M CA 1.376 56.692 55.300 0.027 0.000 1.105 135 M CB -0.048 32.566 32.600 0.023 0.000 1.385 135 M HN 0.078 nan 8.290 nan 0.000 0.417 136 M N -0.744 118.883 119.600 0.045 0.000 2.349 136 M HA 0.079 4.567 4.480 0.012 0.000 0.266 136 M C 1.665 177.986 176.300 0.035 0.000 1.076 136 M CA 1.414 56.749 55.300 0.058 0.000 1.126 136 M CB -0.422 32.204 32.600 0.043 0.000 1.392 136 M HN 0.305 nan 8.290 nan 0.000 0.440 137 I N -0.244 120.337 120.570 0.018 0.000 2.226 137 I HA -0.299 3.878 4.170 0.012 0.000 0.245 137 I C 2.028 178.141 176.117 -0.007 0.000 1.100 137 I CA 1.366 62.668 61.300 0.003 0.000 1.374 137 I CB -0.430 37.569 38.000 -0.001 0.000 1.057 137 I HN 0.330 nan 8.210 nan 0.000 0.413 138 E N 0.092 120.288 120.200 -0.006 0.000 2.085 138 E HA -0.216 4.141 4.350 0.012 0.000 0.194 138 E C 2.152 178.749 176.600 -0.004 0.000 0.994 138 E CA 1.912 58.291 56.400 -0.036 0.000 0.801 138 E CB -0.195 29.502 29.700 -0.005 0.000 0.743 138 E HN 0.467 nan 8.360 nan 0.000 0.453 139 T N 1.455 116.073 114.554 0.107 0.000 2.674 139 T HA -0.117 4.241 4.350 0.012 0.000 0.265 139 T C 1.904 176.715 174.700 0.184 0.000 1.039 139 T CA 0.884 63.117 62.100 0.221 0.000 1.150 139 T CB -0.190 68.787 68.868 0.181 0.000 0.864 139 T HN 0.089 nan 8.240 nan 0.000 0.427 140 L N 0.709 121.974 121.223 0.069 0.000 2.362 140 L HA 0.015 4.363 4.340 0.012 0.000 0.219 140 L C 2.794 179.675 176.870 0.018 0.000 1.134 140 L CA 0.612 55.471 54.840 0.031 0.000 0.807 140 L CB -0.508 41.549 42.059 -0.003 0.000 0.927 140 L HN 0.232 nan 8.230 nan 0.000 0.447 141 A N -1.339 121.463 122.820 -0.030 0.000 2.066 141 A HA -0.096 4.231 4.320 0.012 0.000 0.218 141 A C 0.569 178.097 177.584 -0.093 0.000 1.157 141 A CA 0.284 52.271 52.037 -0.084 0.000 0.670 141 A CB -0.715 18.206 19.000 -0.132 0.000 0.804 141 A HN 0.371 nan 8.150 nan 0.000 0.453 142 H N -0.775 118.304 119.070 0.016 0.000 3.034 142 H HA 0.195 4.756 4.556 0.010 0.000 0.324 142 H C 1.306 176.640 175.328 0.009 0.000 1.015 142 H CA 0.365 56.424 56.048 0.019 0.000 1.429 142 H CB 0.599 30.377 29.762 0.026 0.000 1.429 142 H HN 0.267 nan 8.280 nan 0.000 0.585 143 R N 1.342 121.916 120.500 0.125 0.000 2.073 143 R HA -0.076 4.271 4.340 0.012 0.000 0.229 143 R C 0.075 176.413 176.300 0.064 0.000 1.120 143 R CA 1.074 57.215 56.100 0.069 0.000 0.967 143 R CB 0.154 30.483 30.300 0.048 0.000 0.862 143 R HN 0.679 nan 8.270 nan 0.000 0.436 144 D N -0.231 120.215 120.400 0.077 0.000 2.343 144 D HA -0.017 4.630 4.640 0.012 0.000 0.255 144 D C 1.139 177.453 176.300 0.025 0.000 1.187 144 D CA -0.033 53.990 54.000 0.038 0.000 0.875 144 D CB 0.773 41.589 40.800 0.027 0.000 1.136 144 D HN -0.106 nan 8.370 nan 0.000 0.469 145 M N 3.159 122.764 119.600 0.010 0.000 2.279 145 M HA -0.006 4.481 4.480 0.012 0.000 0.264 145 M C 1.965 178.255 176.300 -0.017 0.000 1.062 145 M CA 0.940 56.239 55.300 -0.002 0.000 1.099 145 M CB -0.883 31.712 32.600 -0.008 0.000 1.394 145 M HN 0.673 nan 8.290 nan 0.000 0.426 146 G N -0.309 108.478 108.800 -0.023 0.000 2.459 146 G HA2 -0.196 3.771 3.960 0.012 0.000 0.217 146 G HA3 -0.196 3.771 3.960 0.012 0.000 0.217 146 G C 1.625 176.489 174.900 -0.060 0.000 1.183 146 G CA 1.240 46.320 45.100 -0.034 0.000 0.776 146 G HN 0.498 nan 8.290 nan 0.000 0.552 147 S N 0.152 115.794 115.700 -0.096 0.000 2.382 147 S HA -0.078 4.400 4.470 0.012 0.000 0.228 147 S C 2.209 176.642 174.600 -0.278 0.000 1.027 147 S CA 1.184 59.254 58.200 -0.216 0.000 0.991 147 S CB -0.192 62.828 63.200 -0.300 0.000 0.823 147 S HN 0.404 nan 8.310 nan 0.000 0.469 148 R N 0.827 121.240 120.500 -0.144 0.000 2.083 148 R HA -0.097 4.250 4.340 0.012 0.000 0.237 148 R C 2.284 178.596 176.300 0.020 0.000 1.137 148 R CA 1.288 57.375 56.100 -0.021 0.000 0.951 148 R CB -0.528 29.792 30.300 0.032 0.000 0.851 148 R HN 0.364 nan 8.270 nan 0.000 0.434 149 L N 0.030 121.259 121.223 0.010 0.000 2.046 149 L HA -0.102 4.245 4.340 0.012 0.000 0.208 149 L C 1.958 178.870 176.870 0.071 0.000 1.077 149 L CA 1.591 56.470 54.840 0.065 0.000 0.747 149 L CB -0.466 41.606 42.059 0.021 0.000 0.896 149 L HN 0.030 nan 8.230 nan 0.000 0.432 150 V N -0.582 119.329 119.914 -0.005 0.000 2.407 150 V HA -0.267 3.861 4.120 0.012 0.000 0.248 150 V C 2.839 178.928 176.094 -0.008 0.000 1.055 150 V CA 1.807 64.094 62.300 -0.023 0.000 1.049 150 V CB -0.785 31.004 31.823 -0.058 0.000 0.662 150 V HN 0.732 nan 8.190 nan 0.000 0.455 151 S N -0.350 115.345 115.700 -0.010 0.000 2.368 151 S HA -0.208 4.270 4.470 0.012 0.000 0.224 151 S C 2.005 176.673 174.600 0.114 0.000 1.029 151 S CA 1.538 59.761 58.200 0.040 0.000 0.988 151 S CB -0.510 62.716 63.200 0.044 0.000 0.838 151 S HN 0.517 nan 8.310 nan 0.000 0.462 152 F N 2.420 122.364 119.950 -0.009 0.000 2.095 152 F HA 0.008 4.542 4.527 0.011 0.000 0.298 152 F C 1.874 177.671 175.800 -0.005 0.000 1.104 152 F CA 1.468 59.465 58.000 -0.006 0.000 1.232 152 F CB -0.627 38.362 39.000 -0.018 0.000 0.987 152 F HN 0.214 nan 8.300 nan 0.000 0.475 153 L N -0.390 120.771 121.223 -0.103 0.000 2.012 153 L HA -0.274 4.074 4.340 0.012 0.000 0.210 153 L C 2.585 179.352 176.870 -0.172 0.000 1.073 153 L CA 1.371 56.089 54.840 -0.203 0.000 0.748 153 L CB -0.942 41.064 42.059 -0.087 0.000 0.891 153 L HN 0.212 nan 8.230 nan 0.000 0.431 154 L N -0.341 120.828 121.223 -0.091 0.000 2.043 154 L HA -0.279 4.069 4.340 0.012 0.000 0.212 154 L C 2.539 179.361 176.870 -0.079 0.000 1.075 154 L CA 1.496 56.298 54.840 -0.063 0.000 0.752 154 L CB -0.491 41.556 42.059 -0.020 0.000 0.891 154 L HN 0.246 nan 8.230 nan 0.000 0.432 155 I N -0.331 120.186 120.570 -0.088 0.000 2.163 155 I HA -0.336 3.841 4.170 0.012 0.000 0.243 155 I C 2.484 178.518 176.117 -0.139 0.000 1.085 155 I CA 1.399 62.644 61.300 -0.092 0.000 1.347 155 I CB -0.294 37.678 38.000 -0.047 0.000 1.044 155 I HN 0.249 nan 8.210 nan 0.000 0.408 156 L N -0.133 120.955 121.223 -0.225 0.000 2.042 156 L HA -0.278 4.070 4.340 0.012 0.000 0.210 156 L C 2.812 179.671 176.870 -0.018 0.000 1.076 156 L CA 1.356 56.139 54.840 -0.094 0.000 0.749 156 L CB -0.820 41.082 42.059 -0.262 0.000 0.893 156 L HN 0.421 nan 8.230 nan 0.000 0.432 157 C N -0.522 118.736 119.300 -0.071 0.000 2.413 157 C HA -0.203 4.264 4.460 0.012 0.000 0.276 157 C C 3.039 177.993 174.990 -0.059 0.000 1.248 157 C CA 0.997 59.987 59.018 -0.047 0.000 1.742 157 C CB -0.990 26.718 27.740 -0.054 0.000 2.017 157 C HN 0.466 nan 8.230 nan 0.000 0.481 158 R N 0.790 121.239 120.500 -0.085 0.000 2.066 158 R HA -0.117 4.230 4.340 0.012 0.000 0.232 158 R C 1.611 177.803 176.300 -0.181 0.000 1.131 158 R CA 1.933 57.971 56.100 -0.104 0.000 0.955 158 R CB -0.252 29.993 30.300 -0.091 0.000 0.851 158 R HN 0.462 nan 8.270 nan 0.000 0.432 159 D N -1.121 119.105 120.400 -0.291 0.000 2.194 159 D HA -0.062 4.586 4.640 0.012 0.000 0.204 159 D C 0.397 176.181 176.300 -0.861 0.000 0.964 159 D CA 1.111 54.723 54.000 -0.647 0.000 0.846 159 D CB 0.284 40.508 40.800 -0.960 0.000 0.962 159 D HN 0.254 nan 8.370 nan 0.000 0.490 160 F N -0.469 119.436 119.950 -0.075 0.000 2.817 160 F HA 0.349 4.883 4.527 0.012 0.000 0.319 160 F C 1.129 176.901 175.800 -0.048 0.000 1.136 160 F CA -0.718 57.248 58.000 -0.056 0.000 1.177 160 F CB 0.561 39.526 39.000 -0.058 0.000 1.088 160 F HN -0.262 nan 8.300 nan 0.000 0.520 161 G N 0.969 109.798 108.800 0.048 0.000 2.415 161 G HA2 0.502 4.469 3.960 0.012 0.000 0.269 161 G HA3 0.502 4.469 3.960 0.012 0.000 0.269 161 G C -0.970 173.943 174.900 0.020 0.000 1.209 161 G CA -0.230 44.886 45.100 0.026 0.000 0.835 161 G HN -0.038 nan 8.290 nan 0.000 0.534 162 V N 4.368 124.294 119.914 0.020 0.000 2.525 162 V HA 0.308 4.435 4.120 0.012 0.000 0.299 162 V C -2.093 174.006 176.094 0.009 0.000 1.034 162 V CA -1.369 60.940 62.300 0.015 0.000 0.863 162 V CB 2.374 34.211 31.823 0.023 0.000 0.999 162 V HN 0.605 nan 8.190 nan 0.000 0.423 163 P HA 0.326 nan 4.420 nan 0.000 0.268 163 P C -0.555 176.750 177.300 0.009 0.000 1.208 163 P CA 0.058 63.162 63.100 0.006 0.000 0.777 163 P CB 0.416 32.119 31.700 0.004 0.000 0.875 164 C N -0.624 118.683 119.300 0.013 0.000 3.259 164 C HA 0.746 5.213 4.460 0.012 0.000 0.344 164 C C 1.703 176.706 174.990 0.022 0.000 1.401 164 C CA 0.008 59.035 59.018 0.015 0.000 1.219 164 C CB 0.661 28.410 27.740 0.015 0.000 1.521 164 C HN 0.612 nan 8.230 nan 0.000 0.455 165 A N 0.760 123.591 122.820 0.018 0.000 1.870 165 A HA -0.177 4.151 4.320 0.012 0.000 0.219 165 A C 1.305 178.911 177.584 0.037 0.000 1.224 165 A CA 2.758 54.805 52.037 0.018 0.000 0.650 165 A CB -0.937 18.067 19.000 0.007 0.000 0.836 165 A HN 0.972 nan 8.150 nan 0.000 0.454 166 D N -0.779 119.665 120.400 0.074 0.000 2.323 166 D HA 0.392 5.039 4.640 0.012 0.000 0.239 166 D C 1.104 177.540 176.300 0.227 0.000 1.129 166 D CA 1.193 55.287 54.000 0.158 0.000 0.865 166 D CB 0.041 41.003 40.800 0.270 0.000 0.913 166 D HN 0.714 nan 8.370 nan 0.000 0.517 167 G N 0.459 109.321 108.800 0.103 0.000 2.436 167 G HA2 -0.138 3.830 3.960 0.012 0.000 0.205 167 G HA3 -0.138 3.830 3.960 0.012 0.000 0.205 167 G C -0.911 174.003 174.900 0.023 0.000 1.188 167 G CA -0.704 44.433 45.100 0.061 0.000 1.267 167 G HN 0.182 nan 8.290 nan 0.000 0.536 168 I N 1.641 122.206 120.570 -0.008 0.000 2.436 168 I HA 0.504 4.682 4.170 0.012 0.000 0.289 168 I C -0.370 175.727 176.117 -0.034 0.000 1.010 168 I CA -0.601 60.688 61.300 -0.018 0.000 1.098 168 I CB 2.334 40.320 38.000 -0.023 0.000 1.266 168 I HN 0.380 nan 8.210 nan 0.000 0.434 169 T N 6.853 121.398 114.554 -0.015 0.000 2.767 169 T HA 0.510 4.867 4.350 0.012 0.000 0.284 169 T C 0.067 174.770 174.700 0.005 0.000 0.973 169 T CA -0.317 61.775 62.100 -0.012 0.000 0.996 169 T CB 0.830 69.699 68.868 0.003 0.000 0.927 169 T HN 0.263 nan 8.240 nan 0.000 0.456 170 I N 3.115 123.684 120.570 -0.002 0.000 2.379 170 I HA 0.090 4.267 4.170 0.012 0.000 0.290 170 I C 0.555 176.687 176.117 0.026 0.000 1.063 170 I CA -0.165 61.149 61.300 0.023 0.000 1.351 170 I CB 0.524 38.515 38.000 -0.015 0.000 1.410 170 I HN 0.532 nan 8.210 nan 0.000 0.505 171 D N 8.437 128.874 120.400 0.062 0.000 2.713 171 D HA 0.428 5.075 4.640 0.012 0.000 0.229 171 D C -0.851 175.443 176.300 -0.010 0.000 1.136 171 D CA 0.174 54.197 54.000 0.039 0.000 1.010 171 D CB -0.159 40.682 40.800 0.069 0.000 1.084 171 D HN 0.277 nan 8.370 nan 0.000 0.495 172 L N 0.648 121.845 121.223 -0.042 0.000 2.506 172 L HA 0.383 4.730 4.340 0.012 0.000 0.257 172 L C -0.019 176.826 176.870 -0.043 0.000 0.964 172 L CA -1.087 53.709 54.840 -0.074 0.000 0.836 172 L CB 2.176 44.166 42.059 -0.114 0.000 1.384 172 L HN -0.246 nan 8.230 nan 0.000 0.410 173 K N 2.807 123.156 120.400 -0.085 0.000 2.349 173 K HA 0.474 4.801 4.320 0.012 0.000 0.288 173 K C -1.071 175.506 176.600 -0.039 0.000 1.058 173 K CA -0.075 56.166 56.287 -0.077 0.000 0.953 173 K CB 0.708 33.132 32.500 -0.128 0.000 0.997 173 K HN 0.388 nan 8.250 nan 0.000 0.477 174 L N 3.390 124.638 121.223 0.042 0.000 2.318 174 L HA 0.167 4.514 4.340 0.012 0.000 0.277 174 L C 0.218 177.173 176.870 0.141 0.000 1.008 174 L CA -0.589 54.334 54.840 0.139 0.000 0.846 174 L CB 1.537 43.679 42.059 0.138 0.000 1.220 174 L HN 0.702 nan 8.230 nan 0.000 0.423 175 S N 0.254 116.033 115.700 0.131 0.000 2.592 175 S HA 0.192 4.669 4.470 0.012 0.000 0.271 175 S C 1.118 175.865 174.600 0.244 0.000 1.326 175 S CA -0.499 57.776 58.200 0.125 0.000 1.024 175 S CB 0.751 63.979 63.200 0.047 0.000 0.921 175 S HN 0.632 nan 8.310 nan 0.000 0.527 176 H N 0.444 119.534 119.070 0.034 0.000 2.390 176 H HA -0.167 4.397 4.556 0.013 0.000 0.298 176 H C 2.163 177.509 175.328 0.029 0.000 1.106 176 H CA 1.675 57.742 56.048 0.032 0.000 1.297 176 H CB 0.002 29.775 29.762 0.018 0.000 1.375 176 H HN 0.691 nan 8.280 nan 0.000 0.509 177 Q N 1.387 121.281 119.800 0.156 0.000 2.084 177 Q HA -0.094 4.253 4.340 0.012 0.000 0.202 177 Q C 2.412 178.462 176.000 0.083 0.000 0.978 177 Q CA 1.619 57.476 55.803 0.091 0.000 0.844 177 Q CB -0.313 28.462 28.738 0.062 0.000 0.898 177 Q HN 0.429 nan 8.270 nan 0.000 0.426 178 A N 0.116 123.009 122.820 0.122 0.000 1.898 178 A HA -0.116 4.211 4.320 0.012 0.000 0.216 178 A C 2.157 179.777 177.584 0.060 0.000 1.181 178 A CA 1.435 53.556 52.037 0.140 0.000 0.620 178 A CB -0.724 18.469 19.000 0.321 0.000 0.819 178 A HN 0.473 nan 8.150 nan 0.000 0.442 179 I N -0.142 120.483 120.570 0.092 0.000 2.208 179 I HA -0.305 3.872 4.170 0.012 0.000 0.245 179 I C 2.977 179.029 176.117 -0.108 0.000 1.097 179 I CA 1.078 62.398 61.300 0.033 0.000 1.363 179 I CB -0.340 37.721 38.000 0.101 0.000 1.051 179 I HN 0.361 nan 8.210 nan 0.000 0.413 180 A N 0.387 123.181 122.820 -0.042 0.000 1.908 180 A HA -0.249 4.079 4.320 0.012 0.000 0.218 180 A C 2.188 179.717 177.584 -0.090 0.000 1.181 180 A CA 1.824 53.825 52.037 -0.059 0.000 0.627 180 A CB -0.636 18.359 19.000 -0.008 0.000 0.818 180 A HN 0.464 nan 8.150 nan 0.000 0.445 181 E N -0.746 119.410 120.200 -0.072 0.000 2.338 181 E HA 0.008 4.366 4.350 0.012 0.000 0.197 181 E C 1.905 178.415 176.600 -0.150 0.000 1.007 181 E CA 0.628 56.984 56.400 -0.073 0.000 0.849 181 E CB -0.132 29.549 29.700 -0.031 0.000 0.774 181 E HN 0.649 nan 8.360 nan 0.000 0.506 182 A N 0.938 123.597 122.820 -0.268 0.000 2.063 182 A HA 0.079 4.406 4.320 0.012 0.000 0.211 182 A C 1.862 179.146 177.584 -0.501 0.000 1.177 182 A CA 0.048 51.824 52.037 -0.435 0.000 0.759 182 A CB -0.065 18.523 19.000 -0.686 0.000 0.857 182 A HN 0.308 nan 8.150 nan 0.000 0.468 183 I N -4.920 115.393 120.570 -0.428 0.000 3.927 183 I HA 0.532 4.709 4.170 0.012 0.000 0.332 183 I C 0.897 176.920 176.117 -0.155 0.000 1.485 183 I CA 0.201 61.313 61.300 -0.312 0.000 1.131 183 I CB 0.069 37.887 38.000 -0.303 0.000 1.092 183 I HN 0.224 nan 8.210 nan 0.000 0.410 184 G N 1.718 110.441 108.800 -0.128 0.000 2.295 184 G HA2 -0.285 3.682 3.960 0.012 0.000 0.287 184 G HA3 -0.285 3.682 3.960 0.012 0.000 0.287 184 G C 0.017 174.882 174.900 -0.059 0.000 1.055 184 G CA 0.664 45.720 45.100 -0.073 0.000 0.922 184 G HN 0.644 nan 8.290 nan 0.000 0.503 185 S N -1.613 114.048 115.700 -0.064 0.000 2.855 185 S HA 0.928 5.405 4.470 0.012 0.000 0.308 185 S C 0.495 175.077 174.600 -0.029 0.000 1.077 185 S CA 0.743 58.917 58.200 -0.044 0.000 0.896 185 S CB 1.560 64.732 63.200 -0.047 0.000 1.339 185 S HN 1.430 nan 8.310 nan 0.000 0.602 186 T N -1.177 113.367 114.554 -0.017 0.000 2.924 186 T HA 0.483 4.840 4.350 0.012 0.000 0.291 186 T C 0.897 175.605 174.700 0.012 0.000 1.045 186 T CA -0.759 61.340 62.100 -0.002 0.000 1.015 186 T CB 1.517 70.386 68.868 0.001 0.000 1.103 186 T HN 0.602 nan 8.240 nan 0.000 0.496 187 R N 0.401 120.920 120.500 0.031 0.000 2.094 187 R HA -0.108 4.239 4.340 0.012 0.000 0.239 187 R C 1.995 178.336 176.300 0.068 0.000 1.137 187 R CA 2.012 58.152 56.100 0.066 0.000 0.943 187 R CB -0.954 29.387 30.300 0.068 0.000 0.850 187 R HN 0.639 nan 8.270 nan 0.000 0.433 188 V N 0.482 120.423 119.914 0.045 0.000 2.252 188 V HA -0.285 3.843 4.120 0.012 0.000 0.249 188 V C 2.361 178.471 176.094 0.026 0.000 1.056 188 V CA 2.463 64.787 62.300 0.040 0.000 1.022 188 V CB -0.792 31.046 31.823 0.024 0.000 0.641 188 V HN 0.487 nan 8.190 nan 0.000 0.445 189 T N -0.085 114.475 114.554 0.010 0.000 2.746 189 T HA -0.166 4.191 4.350 0.012 0.000 0.267 189 T C 1.942 176.630 174.700 -0.020 0.000 1.039 189 T CA 1.670 63.768 62.100 -0.004 0.000 1.142 189 T CB -0.263 68.599 68.868 -0.010 0.000 0.866 189 T HN 0.278 nan 8.240 nan 0.000 0.444 190 V N 1.566 121.464 119.914 -0.028 0.000 2.343 190 V HA -0.204 3.924 4.120 0.012 0.000 0.247 190 V C 2.773 178.777 176.094 -0.150 0.000 1.051 190 V CA 2.060 64.311 62.300 -0.080 0.000 1.036 190 V CB -1.199 30.576 31.823 -0.080 0.000 0.654 190 V HN 0.537 nan 8.190 nan 0.000 0.451 191 T N -0.279 114.234 114.554 -0.069 0.000 2.684 191 T HA -0.278 4.080 4.350 0.012 0.000 0.267 191 T C 2.035 176.724 174.700 -0.018 0.000 1.036 191 T CA 2.013 64.106 62.100 -0.011 0.000 1.148 191 T CB -0.316 68.677 68.868 0.208 0.000 0.863 191 T HN 0.435 nan 8.240 nan 0.000 0.436 192 R N 0.559 121.058 120.500 -0.002 0.000 2.091 192 R HA -0.048 4.299 4.340 0.012 0.000 0.238 192 R C 2.347 178.634 176.300 -0.021 0.000 1.136 192 R CA 1.293 57.390 56.100 -0.004 0.000 0.959 192 R CB -0.417 29.883 30.300 0.000 0.000 0.856 192 R HN 0.375 nan 8.270 nan 0.000 0.437 193 L N 0.424 121.623 121.223 -0.040 0.000 2.044 193 L HA -0.142 4.205 4.340 0.012 0.000 0.205 193 L C 2.467 179.305 176.870 -0.053 0.000 1.075 193 L CA 0.965 55.780 54.840 -0.042 0.000 0.747 193 L CB -0.390 41.644 42.059 -0.042 0.000 0.903 193 L HN 0.240 nan 8.230 nan 0.000 0.435 194 L N -0.274 120.892 121.223 -0.096 0.000 2.079 194 L HA -0.178 4.169 4.340 0.012 0.000 0.210 194 L C 2.608 179.453 176.870 -0.041 0.000 1.081 194 L CA 1.412 56.194 54.840 -0.096 0.000 0.752 194 L CB -1.104 40.833 42.059 -0.203 0.000 0.896 194 L HN 0.358 nan 8.230 nan 0.000 0.433 195 G N -0.774 108.011 108.800 -0.026 0.000 2.408 195 G HA2 -0.217 3.750 3.960 0.012 0.000 0.217 195 G HA3 -0.217 3.750 3.960 0.012 0.000 0.217 195 G C 1.162 176.065 174.900 0.004 0.000 1.150 195 G CA 0.586 45.689 45.100 0.005 0.000 0.776 195 G HN 0.279 nan 8.290 nan 0.000 0.542 196 D N 0.466 120.863 120.400 -0.004 0.000 2.144 196 D HA -0.037 4.610 4.640 0.012 0.000 0.199 196 D C 2.597 178.897 176.300 0.000 0.000 0.984 196 D CA 0.408 54.407 54.000 -0.002 0.000 0.834 196 D CB -0.091 40.705 40.800 -0.007 0.000 0.955 196 D HN 0.280 nan 8.370 nan 0.000 0.465 197 L N 0.304 121.524 121.223 -0.005 0.000 2.109 197 L HA -0.081 4.266 4.340 0.012 0.000 0.207 197 L C 2.586 179.466 176.870 0.017 0.000 1.086 197 L CA 0.921 55.762 54.840 0.000 0.000 0.760 197 L CB -0.097 41.954 42.059 -0.013 0.000 0.910 197 L HN -0.071 nan 8.230 nan 0.000 0.437 198 R N -0.055 120.457 120.500 0.020 0.000 2.066 198 R HA -0.152 4.195 4.340 0.012 0.000 0.232 198 R C 2.139 178.462 176.300 0.038 0.000 1.131 198 R CA 1.287 57.410 56.100 0.039 0.000 0.955 198 R CB -0.320 30.004 30.300 0.040 0.000 0.851 198 R HN 0.372 nan 8.270 nan 0.000 0.432 199 E N 1.036 121.251 120.200 0.026 0.000 2.065 199 E HA -0.231 4.126 4.350 0.012 0.000 0.201 199 E C 1.510 178.122 176.600 0.020 0.000 1.016 199 E CA 1.496 57.908 56.400 0.020 0.000 0.818 199 E CB -0.026 29.682 29.700 0.014 0.000 0.749 199 E HN 0.256 nan 8.360 nan 0.000 0.453 200 K N 0.376 120.788 120.400 0.020 0.000 2.589 200 K HA -0.021 4.306 4.320 0.012 0.000 0.192 200 K C 0.105 176.724 176.600 0.032 0.000 1.029 200 K CA 0.253 56.551 56.287 0.019 0.000 1.031 200 K CB 0.114 32.622 32.500 0.013 0.000 0.821 200 K HN 0.073 nan 8.250 nan 0.000 0.502 201 K N -0.767 119.662 120.400 0.047 0.000 3.209 201 K HA -0.223 4.104 4.320 0.012 0.000 0.289 201 K C 0.579 177.271 176.600 0.154 0.000 1.191 201 K CA 0.864 57.197 56.287 0.076 0.000 0.851 201 K CB -1.306 31.208 32.500 0.023 0.000 1.242 201 K HN 0.263 nan 8.250 nan 0.000 0.480 202 M N 0.056 119.727 119.600 0.119 0.000 2.514 202 M HA 0.133 4.620 4.480 0.012 0.000 0.258 202 M C 1.007 177.353 176.300 0.076 0.000 1.119 202 M CA 0.692 56.061 55.300 0.114 0.000 1.111 202 M CB 0.274 32.897 32.600 0.038 0.000 1.390 202 M HN 0.321 nan 8.290 nan 0.000 0.475 203 I N -4.377 116.222 120.570 0.049 0.000 3.095 203 I HA 0.631 4.809 4.170 0.012 0.000 0.310 203 I C -1.136 174.974 176.117 -0.011 0.000 1.196 203 I CA -0.843 60.377 61.300 -0.132 0.000 0.985 203 I CB 2.400 40.343 38.000 -0.095 0.000 1.250 203 I HN -0.331 nan 8.210 nan 0.000 0.446 204 S N 3.573 119.220 115.700 -0.089 0.000 2.568 204 S HA 0.730 5.207 4.470 0.012 0.000 0.293 204 S C -0.646 173.978 174.600 0.039 0.000 1.089 204 S CA -0.629 57.615 58.200 0.074 0.000 0.945 204 S CB 1.960 65.281 63.200 0.201 0.000 1.077 204 S HN 0.499 nan 8.310 nan 0.000 0.485 205 I N 2.331 122.948 120.570 0.078 0.000 2.418 205 I HA 0.361 4.538 4.170 0.012 0.000 0.287 205 I C -0.981 175.210 176.117 0.123 0.000 1.008 205 I CA -0.471 60.878 61.300 0.081 0.000 1.104 205 I CB 1.671 39.713 38.000 0.069 0.000 1.264 205 I HN 0.663 nan 8.210 nan 0.000 0.438 206 H N 6.767 125.849 119.070 0.019 0.000 2.727 206 H HA 0.336 4.899 4.556 0.012 0.000 0.330 206 H C -0.462 174.870 175.328 0.007 0.000 0.986 206 H CA -0.439 55.618 56.048 0.015 0.000 1.251 206 H CB 0.833 30.605 29.762 0.016 0.000 1.493 206 H HN 0.366 nan 8.280 nan 0.000 0.515 207 K N 4.530 124.751 120.400 -0.299 0.000 3.035 207 K HA -0.274 4.053 4.320 0.012 0.000 0.262 207 K C -0.091 176.472 176.600 -0.060 0.000 1.024 207 K CA 1.197 57.378 56.287 -0.176 0.000 0.748 207 K CB -1.190 31.238 32.500 -0.120 0.000 1.247 207 K HN 1.059 nan 8.250 nan 0.000 0.482 208 K N -2.093 118.286 120.400 -0.034 0.000 3.512 208 K HA -0.183 4.144 4.320 0.012 0.000 0.309 208 K C -0.261 176.351 176.600 0.021 0.000 1.350 208 K CA 1.366 57.653 56.287 -0.000 0.000 0.960 208 K CB -0.688 31.797 32.500 -0.026 0.000 1.290 208 K HN 0.335 nan 8.250 nan 0.000 0.454 209 K N 1.102 121.521 120.400 0.032 0.000 2.185 209 K HA 0.440 4.767 4.320 0.012 0.000 0.269 209 K C 0.118 176.739 176.600 0.035 0.000 0.987 209 K CA -0.510 55.797 56.287 0.033 0.000 0.865 209 K CB 1.285 33.811 32.500 0.043 0.000 1.090 209 K HN 0.046 nan 8.250 nan 0.000 0.450 210 I N 2.120 122.697 120.570 0.010 0.000 2.365 210 I HA 0.103 4.280 4.170 0.012 0.000 0.291 210 I C 0.117 176.204 176.117 -0.049 0.000 1.004 210 I CA -0.251 61.040 61.300 -0.015 0.000 1.311 210 I CB 1.542 39.526 38.000 -0.027 0.000 1.401 210 I HN 0.434 nan 8.210 nan 0.000 0.491 211 T N 5.933 120.433 114.554 -0.091 0.000 2.758 211 T HA 0.337 4.695 4.350 0.012 0.000 0.285 211 T C -0.126 174.357 174.700 -0.363 0.000 0.981 211 T CA -0.452 61.542 62.100 -0.175 0.000 0.965 211 T CB 1.200 69.985 68.868 -0.139 0.000 0.927 211 T HN 0.173 nan 8.240 nan 0.000 0.448 212 V N 6.162 125.912 119.914 -0.274 0.000 2.368 212 V HA 0.212 4.339 4.120 0.012 0.000 0.266 212 V C 0.422 176.354 176.094 -0.269 0.000 1.045 212 V CA -0.901 61.233 62.300 -0.275 0.000 0.899 212 V CB -0.135 31.610 31.823 -0.131 0.000 1.006 212 V HN 0.814 nan 8.190 nan 0.000 0.470 213 H N 4.490 123.556 119.070 -0.007 0.000 2.629 213 H HA 0.288 4.851 4.556 0.012 0.000 0.357 213 H C 0.459 175.781 175.328 -0.011 0.000 1.121 213 H CA -0.474 55.569 56.048 -0.008 0.000 1.406 213 H CB 0.439 30.197 29.762 -0.007 0.000 1.456 213 H HN 0.557 nan 8.280 nan 0.000 0.579 214 K N 0.687 121.152 120.400 0.108 0.000 3.689 214 K HA -0.132 4.196 4.320 0.012 0.000 0.276 214 K C -2.056 174.556 176.600 0.020 0.000 0.932 214 K CA 0.157 56.473 56.287 0.050 0.000 0.758 214 K CB -0.687 31.840 32.500 0.045 0.000 1.500 214 K HN 0.535 nan 8.250 nan 0.000 0.448 215 P HA -0.130 nan 4.420 nan 0.000 0.216 215 P C 1.428 178.723 177.300 -0.008 0.000 1.153 215 P CA 0.719 63.813 63.100 -0.010 0.000 0.844 215 P CB 0.141 31.830 31.700 -0.018 0.000 0.787 216 V N 0.256 120.168 119.914 -0.003 0.000 2.469 216 V HA -0.226 3.902 4.120 0.012 0.000 0.251 216 V C 2.581 178.670 176.094 -0.009 0.000 1.064 216 V CA 2.434 64.732 62.300 -0.003 0.000 1.066 216 V CB -1.821 30.002 31.823 -0.000 0.000 0.667 216 V HN 0.198 nan 8.190 nan 0.000 0.461 217 T N 0.463 115.012 114.554 -0.008 0.000 2.544 217 T HA -0.256 4.102 4.350 0.012 0.000 0.264 217 T C 1.831 176.515 174.700 -0.025 0.000 1.096 217 T CA 2.051 64.142 62.100 -0.015 0.000 1.181 217 T CB -0.431 68.434 68.868 -0.006 0.000 0.864 217 T HN 0.234 nan 8.240 nan 0.000 0.415 218 L N 1.272 122.482 121.223 -0.021 0.000 2.129 218 L HA -0.103 4.244 4.340 0.012 0.000 0.212 218 L C 2.691 179.541 176.870 -0.033 0.000 1.087 218 L CA 1.404 56.226 54.840 -0.029 0.000 0.757 218 L CB -1.039 41.005 42.059 -0.025 0.000 0.896 218 L HN 0.188 nan 8.230 nan 0.000 0.434 219 S N -1.037 114.650 115.700 -0.021 0.000 2.440 219 S HA -0.148 4.329 4.470 0.012 0.000 0.240 219 S C 0.949 175.523 174.600 -0.044 0.000 1.014 219 S CA 0.634 58.831 58.200 -0.006 0.000 0.980 219 S CB -0.423 62.785 63.200 0.013 0.000 0.775 219 S HN 0.384 nan 8.310 nan 0.000 0.499 220 R N 0.986 121.432 120.500 -0.090 0.000 2.679 220 R HA 0.134 4.482 4.340 0.012 0.000 0.268 220 R C 1.179 177.340 176.300 -0.231 0.000 1.044 220 R CA 0.791 56.780 56.100 -0.185 0.000 1.105 220 R CB 0.060 30.278 30.300 -0.137 0.000 0.989 220 R HN 0.483 nan 8.270 nan 0.000 0.447 221 Q N 0.021 119.557 119.800 -0.440 0.000 2.676 221 Q HA -0.262 4.086 4.340 0.012 0.000 0.154 221 Q C -0.419 175.412 176.000 -0.282 0.000 0.594 221 Q CA 0.979 56.570 55.803 -0.353 0.000 1.222 221 Q CB -1.945 26.718 28.738 -0.125 0.000 1.001 221 Q HN 0.536 nan 8.270 nan 0.000 1.091 222 F N 0.000 119.980 119.950 0.050 0.000 2.286 222 F HA 0.000 4.529 4.527 0.003 0.000 0.279 222 F CA 0.000 58.047 58.000 0.079 0.000 1.383 222 F CB 0.000 39.050 39.000 0.083 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574