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 2vaq_1_A DATA FIRST_RESID 29 DATA SEQUENCE PILKEILIEA PSYAPNSFTF DSTNKGFYTS VQDGRVIKYE GPNSGFVDFA DATA SEQUENCE YASPYWNKAF cENSTDAEKR PLcGRTYDIS YNLQNNQLYI VDCYYHLSVV DATA SEQUENCE GSEGGHATQL ATSVDGVPFK WLYAVTVDQR TGIVYFTDVS TLYDDRGVQQ DATA SEQUENCE IMDTSDKTGR LIKYDPSTKE TTLLLKELHV PGGAEVSADS SFVLVAEFLS DATA SEQUENCE HQIVKYWLEG PKKGTAEVLV KIPNPGNIKR NADGHFWVSS SEELDGNMHG DATA SEQUENCE RVDPKGIKFD EFGNILEVIP LPPPFAGEHF EQIQEHDGLL YIGTLFHGSV DATA SEQUENCE GILVY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.288 177.300 -0.021 0.000 1.155 29 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 29 P CB 0.000 31.576 31.700 -0.207 0.000 0.726 30 I N -0.482 120.034 120.570 -0.090 0.000 2.493 30 I HA 0.811 4.981 4.170 0.000 0.000 0.298 30 I C -1.097 175.030 176.117 0.017 0.000 0.998 30 I CA -1.165 60.118 61.300 -0.029 0.000 1.137 30 I CB 1.345 39.317 38.000 -0.047 0.000 1.310 30 I HN 0.492 nan 8.210 nan 0.000 0.445 31 L N 7.227 128.478 121.223 0.046 0.000 2.349 31 L HA 0.505 4.845 4.340 0.000 0.000 0.278 31 L C -0.292 176.589 176.870 0.019 0.000 0.996 31 L CA -0.620 54.255 54.840 0.059 0.000 0.825 31 L CB 1.679 43.784 42.059 0.077 0.000 1.243 31 L HN 0.624 nan 8.230 nan 0.000 0.412 32 K N 3.281 123.684 120.400 0.005 0.000 2.174 32 K HA 0.345 4.665 4.320 0.000 0.000 0.275 32 K C -0.791 175.794 176.600 -0.025 0.000 1.015 32 K CA -0.352 55.927 56.287 -0.013 0.000 0.933 32 K CB 1.402 33.888 32.500 -0.023 0.000 1.025 32 K HN 0.586 nan 8.250 nan 0.000 0.463 33 E N 4.867 125.052 120.200 -0.026 0.000 2.246 33 E HA 0.283 4.634 4.350 0.000 0.000 0.266 33 E C -1.056 175.522 176.600 -0.038 0.000 0.880 33 E CA -0.605 55.775 56.400 -0.033 0.000 0.762 33 E CB 1.119 30.816 29.700 -0.005 0.000 1.180 33 E HN 0.481 nan 8.360 nan 0.000 0.416 34 I N 5.073 125.604 120.570 -0.064 0.000 2.412 34 I HA 0.362 4.532 4.170 0.000 0.000 0.296 34 I C -0.422 175.669 176.117 -0.043 0.000 0.987 34 I CA -0.950 60.313 61.300 -0.061 0.000 1.180 34 I CB 1.294 39.235 38.000 -0.099 0.000 1.340 34 I HN 0.456 nan 8.210 nan 0.000 0.455 35 L N 7.202 128.415 121.223 -0.018 0.000 2.415 35 L HA 0.516 4.856 4.340 0.000 0.000 0.268 35 L C -0.704 176.178 176.870 0.021 0.000 0.984 35 L CA -0.280 54.562 54.840 0.003 0.000 0.853 35 L CB 1.893 43.947 42.059 -0.008 0.000 1.215 35 L HN 0.483 nan 8.230 nan 0.000 0.419 36 I N 3.474 124.067 120.570 0.038 0.000 2.328 36 I HA 0.182 4.352 4.170 0.000 0.000 0.287 36 I C 0.303 176.503 176.117 0.139 0.000 1.012 36 I CA -0.569 60.775 61.300 0.073 0.000 1.195 36 I CB 1.626 39.631 38.000 0.009 0.000 1.350 36 I HN 0.623 nan 8.210 nan 0.000 0.464 37 E N 6.288 126.574 120.200 0.144 0.000 2.338 37 E HA 0.613 4.963 4.350 0.000 0.000 0.272 37 E C -0.683 176.014 176.600 0.162 0.000 1.029 37 E CA -0.674 55.799 56.400 0.122 0.000 0.872 37 E CB 1.414 31.178 29.700 0.107 0.000 1.015 37 E HN 0.595 nan 8.360 nan 0.000 0.417 38 A N 3.845 126.658 122.820 -0.012 0.000 2.350 38 A HA 0.660 4.980 4.320 0.000 0.000 0.318 38 A C -2.273 175.169 177.584 -0.236 0.000 1.132 38 A CA -1.641 50.173 52.037 -0.372 0.000 0.811 38 A CB 0.745 19.385 19.000 -0.600 0.000 1.313 38 A HN 0.721 nan 8.150 nan 0.000 0.454 39 P HA 0.289 nan 4.420 nan 0.000 0.297 39 P C 0.788 178.039 177.300 -0.081 0.000 1.303 39 P CA 0.769 63.803 63.100 -0.110 0.000 0.753 39 P CB 0.558 32.220 31.700 -0.062 0.000 1.281 40 S N -1.194 114.511 115.700 0.008 0.000 3.917 40 S HA -0.275 4.196 4.470 0.000 0.000 0.601 40 S C -0.360 174.326 174.600 0.143 0.000 2.206 40 S CA 1.527 59.765 58.200 0.063 0.000 4.167 40 S CB -1.650 61.575 63.200 0.042 0.000 0.372 40 S HN 0.787 nan 8.310 nan 0.000 0.766 41 Y N -0.548 119.719 120.300 -0.054 0.000 2.641 41 Y HA 0.472 5.023 4.550 0.000 0.000 0.333 41 Y C -0.196 175.667 175.900 -0.062 0.000 1.174 41 Y CA 0.481 58.556 58.100 -0.042 0.000 1.057 41 Y CB 0.886 39.327 38.460 -0.032 0.000 1.322 41 Y HN 1.971 nan 8.280 nan 0.000 0.457 42 A N 3.293 125.745 122.820 -0.613 0.000 2.303 42 A HA -0.127 4.193 4.320 0.000 0.000 0.286 42 A C -2.817 174.630 177.584 -0.227 0.000 1.429 42 A CA 0.358 52.163 52.037 -0.386 0.000 0.738 42 A CB -1.875 16.986 19.000 -0.232 0.000 1.149 42 A HN 0.361 nan 8.150 nan 0.000 0.364 43 P HA 0.140 nan 4.420 nan 0.000 0.273 43 P C 0.327 177.477 177.300 -0.250 0.000 1.319 43 P CA 0.046 63.051 63.100 -0.158 0.000 0.885 43 P CB 0.259 31.965 31.700 0.011 0.000 1.015 44 N N 1.828 120.319 118.700 -0.348 0.000 2.184 44 N HA 0.018 4.758 4.740 0.000 0.000 0.206 44 N C -0.166 175.055 175.510 -0.482 0.000 1.151 44 N CA -0.248 52.613 53.050 -0.314 0.000 0.878 44 N CB 0.364 38.720 38.487 -0.218 0.000 1.014 44 N HN 0.335 nan 8.380 nan 0.000 0.512 45 S N -0.927 114.307 115.700 -0.777 0.000 2.656 45 S HA 0.795 5.265 4.470 0.000 0.000 0.273 45 S C -1.540 172.418 174.600 -1.071 0.000 1.168 45 S CA -0.809 56.922 58.200 -0.783 0.000 0.817 45 S CB 1.276 64.261 63.200 -0.358 0.000 1.146 45 S HN -0.012 nan 8.310 nan 0.000 0.475 46 F N -0.358 119.520 119.950 -0.119 0.000 2.641 46 F HA 0.823 5.350 4.527 0.000 0.000 0.308 46 F C 0.221 175.844 175.800 -0.295 0.000 1.105 46 F CA -0.388 57.450 58.000 -0.269 0.000 0.964 46 F CB 2.061 40.770 39.000 -0.484 0.000 1.294 46 F HN 0.942 nan 8.300 nan 0.000 0.442 47 T N 0.904 115.316 114.554 -0.237 0.000 2.754 47 T HA 0.828 5.178 4.350 0.000 0.000 0.296 47 T C -2.120 172.225 174.700 -0.593 0.000 1.205 47 T CA -0.596 61.349 62.100 -0.258 0.000 1.009 47 T CB 0.999 69.888 68.868 0.034 0.000 1.368 47 T HN 0.309 nan 8.240 nan 0.000 0.509 48 F N 1.659 121.599 119.950 -0.016 0.000 2.578 48 F HA 0.471 4.998 4.527 0.000 0.000 0.311 48 F C 0.011 175.628 175.800 -0.304 0.000 1.094 48 F CA -0.966 56.982 58.000 -0.086 0.000 0.923 48 F CB 1.760 40.626 39.000 -0.223 0.000 1.230 48 F HN 0.655 nan 8.300 nan 0.000 0.450 49 D N -0.526 119.725 120.400 -0.249 0.000 2.423 49 D HA 0.215 4.856 4.640 0.000 0.000 0.255 49 D C 0.941 177.099 176.300 -0.236 0.000 1.174 49 D CA -0.457 53.077 54.000 -0.777 0.000 1.008 49 D CB 0.807 41.188 40.800 -0.699 0.000 1.101 49 D HN 0.414 nan 8.370 nan 0.000 0.516 50 S N -1.231 114.372 115.700 -0.161 0.000 2.453 50 S HA -0.143 4.327 4.470 0.000 0.000 0.231 50 S C 1.661 176.266 174.600 0.008 0.000 1.005 50 S CA 0.938 59.140 58.200 0.003 0.000 0.949 50 S CB -0.991 62.249 63.200 0.067 0.000 0.774 50 S HN 0.582 nan 8.310 nan 0.000 0.510 51 T N 2.127 116.672 114.554 -0.015 0.000 2.833 51 T HA -0.021 4.329 4.350 0.000 0.000 0.269 51 T C 0.841 175.551 174.700 0.017 0.000 1.054 51 T CA 1.092 63.190 62.100 -0.003 0.000 1.135 51 T CB -0.738 68.117 68.868 -0.022 0.000 0.869 51 T HN 0.507 nan 8.240 nan 0.000 0.466 52 N N 1.007 119.734 118.700 0.045 0.000 2.738 52 N HA -0.152 4.588 4.740 0.000 0.000 0.249 52 N C -0.621 174.942 175.510 0.087 0.000 1.047 52 N CA 0.633 53.752 53.050 0.114 0.000 0.707 52 N CB -0.818 37.738 38.487 0.115 0.000 0.937 52 N HN 0.453 nan 8.380 nan 0.000 0.545 53 K N 0.569 120.988 120.400 0.033 0.000 2.535 53 K HA 0.607 4.927 4.320 0.000 0.000 0.253 53 K C 0.682 177.238 176.600 -0.074 0.000 0.953 53 K CA 0.414 56.688 56.287 -0.021 0.000 0.863 53 K CB 0.769 33.225 32.500 -0.073 0.000 1.111 53 K HN 0.370 nan 8.250 nan 0.000 0.431 54 G N 2.719 111.522 108.800 0.005 0.000 2.601 54 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 54 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 54 G C -0.631 174.332 174.900 0.106 0.000 1.294 54 G CA 0.260 45.359 45.100 -0.001 0.000 0.912 54 G HN 1.255 nan 8.290 nan 0.000 0.574 55 F N -3.311 116.531 119.950 -0.180 0.000 2.817 55 F HA 0.770 5.297 4.527 0.000 0.000 0.317 55 F C -1.151 174.386 175.800 -0.439 0.000 1.168 55 F CA -2.407 55.369 58.000 -0.374 0.000 0.911 55 F CB 0.639 39.341 39.000 -0.496 0.000 1.337 55 F HN 0.679 nan 8.300 nan 0.000 0.464 56 Y N 0.129 120.401 120.300 -0.047 0.000 2.409 56 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 56 Y C 0.295 176.311 175.900 0.194 0.000 1.033 56 Y CA -0.844 57.248 58.100 -0.013 0.000 1.094 56 Y CB 2.229 40.611 38.460 -0.129 0.000 1.210 56 Y HN 0.910 nan 8.280 nan 0.000 0.456 57 T N 1.098 115.837 114.554 0.308 0.000 2.883 57 T HA 0.578 4.929 4.350 0.000 0.000 0.301 57 T C -1.154 173.537 174.700 -0.014 0.000 1.158 57 T CA -0.823 61.371 62.100 0.158 0.000 1.007 57 T CB 0.976 70.053 68.868 0.348 0.000 1.186 57 T HN 0.656 nan 8.240 nan 0.000 0.499 58 S N 1.846 117.455 115.700 -0.152 0.000 2.475 58 S HA 0.837 5.307 4.470 0.000 0.000 0.298 58 S C -0.080 174.399 174.600 -0.202 0.000 1.119 58 S CA -0.544 57.554 58.200 -0.170 0.000 1.085 58 S CB 1.019 64.105 63.200 -0.190 0.000 1.028 58 S HN 1.106 nan 8.310 nan 0.000 0.489 59 V N 0.385 120.198 119.914 -0.169 0.000 3.155 59 V HA 0.588 4.708 4.120 0.000 0.000 0.313 59 V C 1.287 177.320 176.094 -0.102 0.000 1.162 59 V CA -0.992 61.223 62.300 -0.141 0.000 1.048 59 V CB 1.154 32.909 31.823 -0.114 0.000 1.092 59 V HN 0.790 nan 8.190 nan 0.000 0.447 60 Q N 1.930 121.702 119.800 -0.047 0.000 2.077 60 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 60 Q C 1.486 177.509 176.000 0.039 0.000 0.989 60 Q CA 2.708 58.511 55.803 -0.001 0.000 0.853 60 Q CB -0.587 28.204 28.738 0.089 0.000 0.907 60 Q HN 1.082 nan 8.270 nan 0.000 0.418 61 D N -2.221 118.234 120.400 0.091 0.000 2.352 61 D HA 0.083 4.723 4.640 0.000 0.000 0.232 61 D C 1.044 177.562 176.300 0.364 0.000 1.055 61 D CA 0.880 55.001 54.000 0.201 0.000 0.891 61 D CB -0.289 40.666 40.800 0.258 0.000 0.897 61 D HN 0.412 nan 8.370 nan 0.000 0.529 62 G N 0.022 108.923 108.800 0.168 0.000 2.217 62 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 62 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 62 G C 0.397 175.227 174.900 -0.116 0.000 0.990 62 G CA -0.049 45.132 45.100 0.135 0.000 0.627 62 G HN 0.488 nan 8.290 nan 0.000 0.522 63 R N -0.126 120.206 120.500 -0.279 0.000 2.641 63 R HA 0.487 4.827 4.340 0.000 0.000 0.269 63 R C -0.033 176.073 176.300 -0.323 0.000 1.074 63 R CA -0.142 55.637 56.100 -0.534 0.000 1.133 63 R CB 1.206 31.155 30.300 -0.583 0.000 1.029 63 R HN 0.082 nan 8.270 nan 0.000 0.488 64 V N 4.924 124.631 119.914 -0.344 0.000 2.398 64 V HA 0.385 4.505 4.120 0.000 0.000 0.286 64 V C 0.282 176.313 176.094 -0.104 0.000 1.026 64 V CA -0.469 61.741 62.300 -0.150 0.000 0.868 64 V CB 1.113 32.909 31.823 -0.046 0.000 0.982 64 V HN 0.598 nan 8.190 nan 0.000 0.443 65 I N 1.698 122.248 120.570 -0.034 0.000 2.957 65 I HA 0.714 4.885 4.170 0.000 0.000 0.310 65 I C -0.661 175.453 176.117 -0.006 0.000 1.063 65 I CA -1.032 60.259 61.300 -0.015 0.000 1.033 65 I CB 2.238 40.208 38.000 -0.050 0.000 1.230 65 I HN 0.451 nan 8.210 nan 0.000 0.447 66 K N 2.794 123.140 120.400 -0.089 0.000 2.413 66 K HA 0.304 4.624 4.320 0.000 0.000 0.257 66 K C -1.733 174.660 176.600 -0.344 0.000 0.946 66 K CA -0.687 55.343 56.287 -0.430 0.000 0.823 66 K CB 1.467 33.536 32.500 -0.719 0.000 1.109 66 K HN 0.657 nan 8.250 nan 0.000 0.427 67 Y N 3.672 123.479 120.300 -0.823 0.000 2.465 67 Y HA 0.023 4.574 4.550 0.000 0.000 0.331 67 Y C 0.841 176.250 175.900 -0.818 0.000 1.102 67 Y CA 0.243 57.627 58.100 -1.193 0.000 1.358 67 Y CB 0.998 38.326 38.460 -1.888 0.000 1.213 67 Y HN 0.665 nan 8.280 nan 0.000 0.525 68 E N 3.928 123.536 120.200 -0.986 0.000 2.385 68 E HA 0.221 4.571 4.350 0.000 0.000 0.194 68 E C 1.024 177.069 176.600 -0.924 0.000 1.013 68 E CA 0.825 56.763 56.400 -0.771 0.000 0.866 68 E CB -0.161 29.223 29.700 -0.527 0.000 0.832 68 E HN 0.915 nan 8.360 nan 0.000 0.500 69 G N 1.317 109.027 108.800 -1.815 0.000 2.541 69 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 69 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 69 G C -2.224 172.213 174.900 -0.772 0.000 1.286 69 G CA -0.399 43.930 45.100 -1.285 0.000 0.894 69 G HN -0.172 nan 8.290 nan 0.000 0.575 70 P HA -0.231 nan 4.420 nan 0.000 0.218 70 P C 1.823 179.063 177.300 -0.099 0.000 1.154 70 P CA 2.129 65.199 63.100 -0.050 0.000 0.872 70 P CB -0.379 31.314 31.700 -0.011 0.000 0.790 71 N N 0.212 118.824 118.700 -0.147 0.000 2.002 71 N HA -0.150 4.590 4.740 0.000 0.000 0.199 71 N C 1.579 177.004 175.510 -0.142 0.000 1.060 71 N CA 2.067 55.039 53.050 -0.131 0.000 0.867 71 N CB -1.335 37.066 38.487 -0.143 0.000 1.069 71 N HN 0.142 nan 8.380 nan 0.000 0.430 72 S N -0.329 115.238 115.700 -0.221 0.000 2.470 72 S HA 0.336 4.806 4.470 0.000 0.000 0.222 72 S C 1.335 175.821 174.600 -0.189 0.000 1.024 72 S CA 0.323 58.411 58.200 -0.187 0.000 0.931 72 S CB 0.014 63.093 63.200 -0.202 0.000 0.791 72 S HN 0.942 nan 8.310 nan 0.000 0.513 73 G N 1.829 110.440 108.800 -0.316 0.000 2.552 73 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 73 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 73 G C -0.348 174.323 174.900 -0.382 0.000 1.234 73 G CA -0.126 44.810 45.100 -0.274 0.000 0.944 73 G HN 0.324 nan 8.290 nan 0.000 0.568 74 F N 0.207 120.171 119.950 0.023 0.000 2.380 74 F HA 0.658 5.185 4.527 0.000 0.000 0.321 74 F C 1.078 176.838 175.800 -0.066 0.000 1.103 74 F CA 0.110 58.085 58.000 -0.041 0.000 1.067 74 F CB 1.642 40.633 39.000 -0.015 0.000 1.265 74 F HN 0.806 nan 8.300 nan 0.000 0.517 75 V N -2.026 117.956 119.914 0.114 0.000 3.120 75 V HA 0.485 4.606 4.120 0.000 0.000 0.303 75 V C -1.227 174.887 176.094 0.033 0.000 1.238 75 V CA -1.251 61.079 62.300 0.050 0.000 1.008 75 V CB 1.606 33.427 31.823 -0.002 0.000 1.064 75 V HN 0.537 nan 8.190 nan 0.000 0.434 76 D N 1.166 121.571 120.400 0.010 0.000 2.443 76 D HA 0.359 5.000 4.640 0.000 0.000 0.239 76 D C -0.158 176.125 176.300 -0.029 0.000 1.136 76 D CA 0.462 54.412 54.000 -0.084 0.000 0.879 76 D CB 1.108 41.855 40.800 -0.089 0.000 1.195 76 D HN 0.667 nan 8.370 nan 0.000 0.443 77 F N 1.017 120.758 119.950 -0.347 0.000 2.347 77 F HA 0.491 5.018 4.527 0.000 0.000 0.266 77 F C -0.126 175.406 175.800 -0.447 0.000 0.884 77 F CA 0.406 58.245 58.000 -0.268 0.000 1.123 77 F CB 0.065 39.018 39.000 -0.078 0.000 1.098 77 F HN 0.383 nan 8.300 nan 0.000 0.803 78 A N -0.923 121.470 122.820 -0.711 0.000 2.569 78 A HA 0.717 5.037 4.320 0.000 0.000 0.290 78 A C -2.266 174.615 177.584 -1.172 0.000 1.136 78 A CA -0.372 51.117 52.037 -0.913 0.000 0.710 78 A CB 0.775 19.459 19.000 -0.525 0.000 1.303 78 A HN 0.196 nan 8.150 nan 0.000 0.413 79 Y N -0.650 119.388 120.300 -0.437 0.000 2.396 79 Y HA 0.564 5.114 4.550 0.000 0.000 0.332 79 Y C 0.978 176.731 175.900 -0.244 0.000 1.034 79 Y CA -0.201 57.646 58.100 -0.422 0.000 1.057 79 Y CB 1.773 39.909 38.460 -0.540 0.000 1.220 79 Y HN 0.829 nan 8.280 nan 0.000 0.440 80 A N 1.485 124.277 122.820 -0.046 0.000 1.877 80 A HA -0.090 4.230 4.320 0.000 0.000 0.216 80 A C 1.394 178.892 177.584 -0.144 0.000 1.186 80 A CA 1.452 53.469 52.037 -0.033 0.000 0.620 80 A CB -0.516 18.515 19.000 0.053 0.000 0.822 80 A HN 0.565 nan 8.150 nan 0.000 0.443 81 S N 0.610 116.121 115.700 -0.314 0.000 2.488 81 S HA 0.268 4.738 4.470 0.000 0.000 0.278 81 S C -1.167 173.275 174.600 -0.263 0.000 1.259 81 S CA -1.144 56.602 58.200 -0.755 0.000 1.061 81 S CB 0.732 63.450 63.200 -0.802 0.000 0.910 81 S HN 0.268 nan 8.310 nan 0.000 0.491 82 P HA -0.124 nan 4.420 nan 0.000 0.222 82 P C 0.038 177.015 177.300 -0.539 0.000 1.142 82 P CA 1.325 64.088 63.100 -0.563 0.000 0.788 82 P CB -0.120 31.088 31.700 -0.820 0.000 0.767 83 Y N -3.977 116.283 120.300 -0.067 0.000 2.467 83 Y HA 0.268 4.818 4.550 0.000 0.000 0.250 83 Y C 1.166 177.068 175.900 0.004 0.000 1.155 83 Y CA -1.684 56.377 58.100 -0.064 0.000 1.249 83 Y CB -0.981 37.449 38.460 -0.050 0.000 1.146 83 Y HN -0.139 nan 8.280 nan 0.000 0.524 84 W N 3.496 124.830 121.300 0.056 0.000 2.409 84 W HA 0.077 4.738 4.660 0.000 0.000 0.338 84 W C -0.195 176.290 176.519 -0.056 0.000 1.273 84 W CA 1.117 58.458 57.345 -0.008 0.000 1.299 84 W CB 0.057 29.419 29.460 -0.164 0.000 1.192 84 W HN 0.060 nan 8.180 nan 0.000 0.565 85 N N 3.627 121.992 118.700 -0.558 0.000 2.405 85 N HA 0.050 4.790 4.740 0.000 0.000 0.274 85 N C 0.506 175.529 175.510 -0.812 0.000 1.170 85 N CA -0.817 51.967 53.050 -0.443 0.000 0.848 85 N CB 1.941 40.318 38.487 -0.184 0.000 1.629 85 N HN 0.465 nan 8.380 nan 0.000 0.481 86 K N 1.256 121.409 120.400 -0.411 0.000 2.002 86 K HA -0.035 4.285 4.320 0.000 0.000 0.209 86 K C 1.643 178.120 176.600 -0.205 0.000 1.048 86 K CA 1.806 57.933 56.287 -0.267 0.000 0.930 86 K CB -0.157 32.371 32.500 0.046 0.000 0.714 86 K HN 0.578 nan 8.250 nan 0.000 0.438 87 A N 0.207 122.960 122.820 -0.112 0.000 1.972 87 A HA -0.118 4.202 4.320 0.000 0.000 0.219 87 A C 1.947 179.508 177.584 -0.039 0.000 1.169 87 A CA 1.242 53.247 52.037 -0.053 0.000 0.635 87 A CB -0.615 18.374 19.000 -0.018 0.000 0.810 87 A HN 0.560 nan 8.150 nan 0.000 0.446 88 F N -1.091 118.711 119.950 -0.247 0.000 2.374 88 F HA 0.019 4.546 4.527 0.000 0.000 0.291 88 F C 2.114 177.743 175.800 -0.284 0.000 1.084 88 F CA 1.119 58.980 58.000 -0.232 0.000 1.413 88 F CB -0.007 38.856 39.000 -0.229 0.000 1.099 88 F HN 0.257 nan 8.300 nan 0.000 0.534 89 c N -0.305 118.019 118.600 -0.460 0.000 2.487 89 c HA 0.104 4.674 4.570 0.000 0.000 0.311 89 c C 0.970 174.883 174.090 -0.295 0.000 1.367 89 c CA -0.316 55.667 56.329 -0.577 0.000 1.865 89 c CB -0.790 41.032 42.510 -1.148 0.000 2.277 89 c HN 0.336 nan 8.230 nan 0.000 0.521 90 E N 1.769 121.818 120.200 -0.253 0.000 2.558 90 E HA -0.082 4.269 4.350 0.000 0.000 0.255 90 E C 0.060 176.695 176.600 0.059 0.000 0.968 90 E CA 0.553 57.035 56.400 0.137 0.000 0.939 90 E CB -0.229 29.572 29.700 0.169 0.000 0.921 90 E HN 0.599 nan 8.360 nan 0.000 0.477 91 N N 1.531 120.297 118.700 0.110 0.000 2.753 91 N HA -0.268 4.472 4.740 0.000 0.000 0.251 91 N C -0.486 175.015 175.510 -0.016 0.000 1.097 91 N CA 0.490 53.568 53.050 0.047 0.000 0.786 91 N CB -1.008 37.499 38.487 0.033 0.000 1.137 91 N HN 0.492 nan 8.380 nan 0.000 0.566 92 S N 0.068 115.737 115.700 -0.051 0.000 2.568 92 S HA 0.213 4.683 4.470 0.000 0.000 0.282 92 S C 1.342 175.896 174.600 -0.076 0.000 1.338 92 S CA 0.704 58.836 58.200 -0.114 0.000 1.045 92 S CB 1.127 64.212 63.200 -0.192 0.000 0.873 92 S HN 0.314 nan 8.310 nan 0.000 0.516 93 T N -0.671 113.822 114.554 -0.101 0.000 3.040 93 T HA 0.251 4.601 4.350 0.000 0.000 0.266 93 T C -0.644 174.004 174.700 -0.087 0.000 1.005 93 T CA -0.498 61.547 62.100 -0.092 0.000 0.906 93 T CB -0.293 68.489 68.868 -0.143 0.000 1.082 93 T HN 0.569 nan 8.240 nan 0.000 0.531 94 D N 2.246 122.579 120.400 -0.111 0.000 2.371 94 D HA 0.520 5.161 4.640 0.000 0.000 0.256 94 D C 1.275 177.518 176.300 -0.095 0.000 1.193 94 D CA -0.026 53.911 54.000 -0.105 0.000 0.881 94 D CB 1.340 42.057 40.800 -0.139 0.000 1.143 94 D HN 0.291 nan 8.370 nan 0.000 0.473 95 A N 3.039 125.823 122.820 -0.060 0.000 2.015 95 A HA -0.182 4.139 4.320 0.000 0.000 0.219 95 A C 1.579 179.119 177.584 -0.073 0.000 1.163 95 A CA 1.042 53.052 52.037 -0.045 0.000 0.646 95 A CB -0.206 18.786 19.000 -0.013 0.000 0.806 95 A HN 0.469 nan 8.150 nan 0.000 0.448 96 E N 0.236 120.395 120.200 -0.069 0.000 2.427 96 E HA -0.005 4.345 4.350 0.000 0.000 0.196 96 E C 1.541 178.100 176.600 -0.069 0.000 1.028 96 E CA 0.618 56.983 56.400 -0.058 0.000 0.864 96 E CB -0.074 29.609 29.700 -0.029 0.000 0.813 96 E HN 0.564 nan 8.360 nan 0.000 0.514 97 K N 0.567 120.896 120.400 -0.118 0.000 2.365 97 K HA 0.044 4.364 4.320 0.000 0.000 0.199 97 K C 1.759 178.296 176.600 -0.105 0.000 1.045 97 K CA 0.370 56.570 56.287 -0.144 0.000 0.962 97 K CB 0.070 32.356 32.500 -0.357 0.000 0.759 97 K HN 0.068 nan 8.250 nan 0.000 0.469 98 R N 0.454 120.836 120.500 -0.197 0.000 2.092 98 R HA -0.090 4.251 4.340 0.000 0.000 0.231 98 R C -0.910 175.108 176.300 -0.471 0.000 1.119 98 R CA 1.083 56.995 56.100 -0.313 0.000 0.970 98 R CB -1.121 28.936 30.300 -0.405 0.000 0.864 98 R HN 0.114 nan 8.270 nan 0.000 0.440 99 P HA -0.161 nan 4.420 nan 0.000 0.215 99 P C 1.016 178.380 177.300 0.107 0.000 1.153 99 P CA 1.347 64.226 63.100 -0.368 0.000 0.853 99 P CB 0.050 31.644 31.700 -0.177 0.000 0.788 100 L N -2.284 119.020 121.223 0.135 0.000 2.307 100 L HA -0.030 4.310 4.340 0.000 0.000 0.211 100 L C 2.149 179.207 176.870 0.314 0.000 1.099 100 L CA 0.857 55.856 54.840 0.266 0.000 0.816 100 L CB -0.568 41.557 42.059 0.110 0.000 0.952 100 L HN 0.034 nan 8.230 nan 0.000 0.455 101 c N -0.236 118.503 118.600 0.231 0.000 2.512 101 c HA 0.427 4.997 4.570 0.000 0.000 0.276 101 c C 1.349 175.630 174.090 0.318 0.000 1.368 101 c CA 0.308 56.771 56.329 0.224 0.000 1.755 101 c CB -0.809 41.764 42.510 0.104 0.000 2.008 101 c HN 0.705 nan 8.230 nan 0.000 0.511 102 G N 0.326 109.306 108.800 0.300 0.000 2.707 102 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 102 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 102 G C -0.870 174.216 174.900 0.309 0.000 1.315 102 G CA -0.589 44.738 45.100 0.378 0.000 0.832 102 G HN 0.328 nan 8.290 nan 0.000 0.573 103 R N 0.354 121.069 120.500 0.360 0.000 2.772 103 R HA 0.506 4.846 4.340 0.000 0.000 0.288 103 R C -0.320 176.053 176.300 0.122 0.000 1.365 103 R CA -0.252 55.959 56.100 0.184 0.000 1.023 103 R CB 0.685 31.155 30.300 0.283 0.000 1.261 103 R HN 0.793 nan 8.270 nan 0.000 0.422 104 T N 3.822 118.361 114.554 -0.026 0.000 2.856 104 T HA 0.285 4.635 4.350 0.000 0.000 0.292 104 T C 0.551 175.132 174.700 -0.197 0.000 0.980 104 T CA 0.200 62.295 62.100 -0.008 0.000 1.091 104 T CB 0.654 69.503 68.868 -0.033 0.000 0.936 104 T HN 0.416 nan 8.240 nan 0.000 0.503 105 Y N 0.526 120.810 120.300 -0.026 0.000 2.444 105 Y HA 0.322 4.872 4.550 0.000 0.000 0.252 105 Y C 0.752 176.488 175.900 -0.275 0.000 1.091 105 Y CA -0.401 57.619 58.100 -0.134 0.000 1.276 105 Y CB 0.997 39.424 38.460 -0.055 0.000 1.170 105 Y HN 0.524 nan 8.280 nan 0.000 0.517 106 D N -0.296 120.061 120.400 -0.072 0.000 2.685 106 D HA 0.408 5.048 4.640 0.000 0.000 0.236 106 D C -1.615 174.663 176.300 -0.037 0.000 1.233 106 D CA -0.426 53.515 54.000 -0.099 0.000 0.760 106 D CB 1.644 42.386 40.800 -0.098 0.000 1.410 106 D HN 0.045 nan 8.370 nan 0.000 0.439 107 I N -1.135 119.421 120.570 -0.023 0.000 2.692 107 I HA 0.738 4.908 4.170 0.000 0.000 0.293 107 I C -1.168 174.979 176.117 0.049 0.000 1.200 107 I CA -0.653 60.654 61.300 0.012 0.000 1.036 107 I CB 2.264 40.261 38.000 -0.005 0.000 1.258 107 I HN 0.185 nan 8.210 nan 0.000 0.421 108 S N 3.795 119.548 115.700 0.090 0.000 2.619 108 S HA 0.534 5.004 4.470 0.000 0.000 0.280 108 S C -1.675 173.019 174.600 0.158 0.000 1.150 108 S CA -0.372 57.902 58.200 0.123 0.000 0.978 108 S CB 1.175 64.436 63.200 0.102 0.000 1.041 108 S HN 0.598 nan 8.310 nan 0.000 0.485 109 Y N 4.377 124.704 120.300 0.046 0.000 2.308 109 Y HA 0.489 5.039 4.550 0.000 0.000 0.329 109 Y C 0.284 176.238 175.900 0.090 0.000 1.111 109 Y CA -0.294 57.828 58.100 0.035 0.000 1.179 109 Y CB 0.910 39.340 38.460 -0.050 0.000 1.201 109 Y HN 0.702 nan 8.280 nan 0.000 0.483 110 N N 5.905 124.596 118.700 -0.016 0.000 2.462 110 N HA 0.108 4.849 4.740 0.000 0.000 0.242 110 N C -0.016 175.587 175.510 0.155 0.000 1.010 110 N CA 0.054 53.154 53.050 0.083 0.000 0.939 110 N CB 0.594 39.136 38.487 0.091 0.000 1.127 110 N HN 0.898 nan 8.380 nan 0.000 0.509 111 L N 2.025 123.394 121.223 0.243 0.000 2.201 111 L HA -0.139 4.201 4.340 0.000 0.000 0.212 111 L C 2.173 179.150 176.870 0.178 0.000 1.105 111 L CA 0.753 55.759 54.840 0.277 0.000 0.775 111 L CB -0.218 41.965 42.059 0.208 0.000 0.913 111 L HN 0.513 nan 8.230 nan 0.000 0.440 112 Q N 0.887 120.757 119.800 0.117 0.000 2.170 112 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 112 Q C 1.010 177.060 176.000 0.083 0.000 0.976 112 Q CA 1.828 57.682 55.803 0.085 0.000 0.858 112 Q CB -0.655 28.119 28.738 0.061 0.000 0.907 112 Q HN 0.862 nan 8.270 nan 0.000 0.433 113 N N -1.472 117.277 118.700 0.082 0.000 2.184 113 N HA 0.099 4.839 4.740 0.000 0.000 0.234 113 N C -0.735 174.800 175.510 0.042 0.000 1.282 113 N CA -0.036 53.050 53.050 0.061 0.000 0.877 113 N CB 0.309 38.827 38.487 0.050 0.000 1.184 113 N HN -0.042 nan 8.380 nan 0.000 0.510 114 N N 0.833 119.569 118.700 0.061 0.000 2.725 114 N HA -0.168 4.572 4.740 0.000 0.000 0.249 114 N C -1.109 174.256 175.510 -0.242 0.000 1.103 114 N CA 0.786 53.844 53.050 0.013 0.000 0.707 114 N CB -0.515 38.072 38.487 0.166 0.000 1.043 114 N HN 0.520 nan 8.380 nan 0.000 0.553 115 Q N 0.277 119.905 119.800 -0.286 0.000 2.230 115 Q HA 0.475 4.816 4.340 0.000 0.000 0.248 115 Q C -0.321 175.340 176.000 -0.566 0.000 0.915 115 Q CA -0.489 55.119 55.803 -0.326 0.000 0.900 115 Q CB 1.909 30.545 28.738 -0.169 0.000 1.229 115 Q HN 0.276 nan 8.270 nan 0.000 0.439 116 L N 2.724 123.639 121.223 -0.514 0.000 2.319 116 L HA 0.368 4.708 4.340 0.000 0.000 0.281 116 L C -1.621 175.075 176.870 -0.290 0.000 1.005 116 L CA -0.445 54.164 54.840 -0.385 0.000 0.828 116 L CB 0.722 42.653 42.059 -0.213 0.000 1.227 116 L HN 0.427 nan 8.230 nan 0.000 0.415 117 Y N 5.579 125.790 120.300 -0.147 0.000 2.308 117 Y HA 0.590 5.141 4.550 0.000 0.000 0.329 117 Y C 0.094 175.943 175.900 -0.084 0.000 1.111 117 Y CA -0.750 57.287 58.100 -0.105 0.000 1.179 117 Y CB 1.266 39.675 38.460 -0.085 0.000 1.201 117 Y HN 0.321 nan 8.280 nan 0.000 0.483 118 I N 4.341 124.920 120.570 0.014 0.000 2.509 118 I HA 0.371 4.541 4.170 0.000 0.000 0.293 118 I C -0.654 175.457 176.117 -0.010 0.000 1.020 118 I CA -1.185 60.112 61.300 -0.006 0.000 1.088 118 I CB 1.509 39.489 38.000 -0.033 0.000 1.267 118 I HN 0.333 nan 8.210 nan 0.000 0.430 119 V N 1.478 121.397 119.914 0.009 0.000 2.409 119 V HA 0.695 4.815 4.120 0.000 0.000 0.291 119 V C -0.919 175.248 176.094 0.121 0.000 1.020 119 V CA -0.412 61.903 62.300 0.025 0.000 0.848 119 V CB 1.801 33.631 31.823 0.011 0.000 0.990 119 V HN 0.796 nan 8.190 nan 0.000 0.430 120 D N 2.812 123.302 120.400 0.151 0.000 2.498 120 D HA 0.421 5.062 4.640 0.000 0.000 0.247 120 D C 0.777 177.199 176.300 0.202 0.000 1.070 120 D CA -0.099 54.038 54.000 0.229 0.000 0.842 120 D CB 2.284 43.225 40.800 0.235 0.000 1.361 120 D HN 0.763 nan 8.370 nan 0.000 0.484 121 C N 3.524 122.995 119.300 0.284 0.000 2.401 121 C HA -0.162 4.298 4.460 0.000 0.000 0.276 121 C C 1.691 176.437 174.990 -0.407 0.000 1.233 121 C CA 1.000 59.985 59.018 -0.055 0.000 1.753 121 C CB -1.116 26.384 27.740 -0.399 0.000 2.029 121 C HN 0.774 nan 8.230 nan 0.000 0.478 122 Y N -2.655 117.606 120.300 -0.066 0.000 2.509 122 Y HA 0.230 4.780 4.550 0.000 0.000 0.270 122 Y C 1.524 176.886 175.900 -0.897 0.000 1.103 122 Y CA 0.588 58.480 58.100 -0.347 0.000 1.278 122 Y CB -0.124 38.270 38.460 -0.109 0.000 1.087 122 Y HN 0.353 nan 8.280 nan 0.000 0.542 123 Y N -1.163 118.995 120.300 -0.237 0.000 2.641 123 Y HA 0.213 4.763 4.550 0.000 0.000 0.248 123 Y C 0.475 176.311 175.900 -0.107 0.000 1.170 123 Y CA -0.833 57.167 58.100 -0.167 0.000 1.201 123 Y CB -0.202 38.273 38.460 0.027 0.000 1.232 123 Y HN 0.044 nan 8.280 nan 0.000 0.537 124 H N -1.164 118.030 119.070 0.206 0.000 1.452 124 H HA -0.286 4.270 4.556 0.000 0.000 0.090 124 H C -0.207 175.153 175.328 0.053 0.000 2.537 124 H CA 0.778 56.929 56.048 0.171 0.000 1.901 124 H CB -1.066 28.873 29.762 0.296 0.000 2.257 124 H HN 0.133 nan 8.280 nan 0.000 0.961 125 L N 2.574 123.866 121.223 0.114 0.000 2.313 125 L HA 0.374 4.714 4.340 0.000 0.000 0.282 125 L C 0.139 176.946 176.870 -0.104 0.000 1.092 125 L CA 0.621 55.369 54.840 -0.152 0.000 0.831 125 L CB 0.243 42.044 42.059 -0.429 0.000 1.159 125 L HN 0.650 nan 8.230 nan 0.000 0.442 126 S N 3.528 119.167 115.700 -0.102 0.000 2.651 126 S HA 0.840 5.310 4.470 0.000 0.000 0.279 126 S C -0.864 173.612 174.600 -0.207 0.000 1.148 126 S CA -0.812 57.317 58.200 -0.119 0.000 0.837 126 S CB 1.756 64.923 63.200 -0.055 0.000 1.138 126 S HN 0.557 nan 8.310 nan 0.000 0.478 127 V N -0.006 119.744 119.914 -0.274 0.000 3.040 127 V HA 0.937 5.058 4.120 0.000 0.000 0.312 127 V C -1.505 174.399 176.094 -0.318 0.000 1.115 127 V CA -0.634 61.385 62.300 -0.467 0.000 0.998 127 V CB 2.027 33.407 31.823 -0.738 0.000 1.042 127 V HN 0.988 nan 8.190 nan 0.000 0.433 128 V N 3.623 123.338 119.914 -0.332 0.000 2.932 128 V HA 0.834 4.954 4.120 0.000 0.000 0.307 128 V C 0.549 176.523 176.094 -0.200 0.000 1.147 128 V CA 0.320 62.476 62.300 -0.240 0.000 0.951 128 V CB 1.998 33.672 31.823 -0.248 0.000 1.031 128 V HN 1.250 nan 8.190 nan 0.000 0.426 129 G N 2.319 111.030 108.800 -0.147 0.000 2.583 129 G HA2 0.256 4.217 3.960 0.000 0.000 0.275 129 G HA3 0.256 4.217 3.960 0.000 0.000 0.275 129 G C 1.298 176.222 174.900 0.040 0.000 1.342 129 G CA 0.405 45.462 45.100 -0.071 0.000 1.030 129 G HN 1.389 nan 8.290 nan 0.000 0.520 130 S N -1.493 114.275 115.700 0.113 0.000 2.423 130 S HA -0.074 4.396 4.470 0.000 0.000 0.231 130 S C 1.756 176.563 174.600 0.345 0.000 1.014 130 S CA 1.666 60.030 58.200 0.272 0.000 0.965 130 S CB -0.089 63.229 63.200 0.197 0.000 0.785 130 S HN 0.515 nan 8.310 nan 0.000 0.495 131 E N 1.301 121.584 120.200 0.137 0.000 2.502 131 E HA 0.349 4.699 4.350 0.000 0.000 0.194 131 E C 1.278 177.781 176.600 -0.161 0.000 1.062 131 E CA 0.529 56.969 56.400 0.066 0.000 0.867 131 E CB -0.184 29.523 29.700 0.012 0.000 0.888 131 E HN 0.688 nan 8.360 nan 0.000 0.510 132 G N -0.444 108.028 108.800 -0.547 0.000 2.566 132 G HA2 -0.071 3.889 3.960 0.000 0.000 0.280 132 G HA3 -0.071 3.889 3.960 0.000 0.000 0.280 132 G C 0.726 175.276 174.900 -0.584 0.000 1.225 132 G CA -0.243 44.081 45.100 -1.293 0.000 0.966 132 G HN 1.108 nan 8.290 nan 0.000 0.560 133 G N -2.291 106.207 108.800 -0.502 0.000 2.587 133 G HA2 0.141 4.102 3.960 0.000 0.000 0.212 133 G HA3 0.141 4.102 3.960 0.000 0.000 0.212 133 G C -0.139 174.695 174.900 -0.110 0.000 1.327 133 G CA 0.489 45.489 45.100 -0.167 0.000 0.898 133 G HN 1.633 nan 8.290 nan 0.000 0.551 134 H N 0.415 119.509 119.070 0.040 0.000 2.562 134 H HA 0.543 5.099 4.556 0.000 0.000 0.352 134 H C 0.951 176.235 175.328 -0.074 0.000 1.125 134 H CA 0.371 56.438 56.048 0.032 0.000 1.379 134 H CB 1.355 31.097 29.762 -0.033 0.000 1.464 134 H HN 0.952 nan 8.280 nan 0.000 0.563 135 A N 2.609 125.440 122.820 0.018 0.000 2.316 135 A HA 0.226 4.546 4.320 0.000 0.000 0.284 135 A C 0.347 177.902 177.584 -0.049 0.000 1.115 135 A CA -0.528 51.472 52.037 -0.062 0.000 0.812 135 A CB 0.322 19.271 19.000 -0.085 0.000 1.064 135 A HN 0.687 nan 8.150 nan 0.000 0.489 136 T N 2.169 116.675 114.554 -0.079 0.000 2.834 136 T HA 0.237 4.587 4.350 0.000 0.000 0.298 136 T C 0.289 174.951 174.700 -0.063 0.000 0.966 136 T CA 0.401 62.462 62.100 -0.064 0.000 1.141 136 T CB 0.236 69.060 68.868 -0.074 0.000 0.905 136 T HN 0.677 nan 8.240 nan 0.000 0.535 137 Q N 3.438 123.221 119.800 -0.027 0.000 2.267 137 Q HA 0.329 4.670 4.340 0.000 0.000 0.255 137 Q C 0.324 176.296 176.000 -0.047 0.000 0.923 137 Q CA -0.356 55.440 55.803 -0.012 0.000 0.925 137 Q CB 0.543 29.310 28.738 0.048 0.000 1.195 137 Q HN 0.702 nan 8.270 nan 0.000 0.417 138 L N 2.439 123.593 121.223 -0.114 0.000 2.425 138 L HA 0.514 4.854 4.340 0.000 0.000 0.215 138 L C 0.103 176.843 176.870 -0.217 0.000 1.065 138 L CA 0.248 54.950 54.840 -0.229 0.000 0.842 138 L CB 0.604 42.364 42.059 -0.499 0.000 1.033 138 L HN 0.712 nan 8.230 nan 0.000 0.474 139 A N -0.823 121.927 122.820 -0.116 0.000 2.565 139 A HA 0.497 4.817 4.320 0.000 0.000 0.298 139 A C 0.016 177.656 177.584 0.093 0.000 1.062 139 A CA 0.130 52.165 52.037 -0.004 0.000 0.723 139 A CB 0.666 19.708 19.000 0.070 0.000 1.282 139 A HN 0.078 nan 8.150 nan 0.000 0.400 140 T N -2.207 112.232 114.554 -0.192 0.000 3.087 140 T HA 0.538 4.889 4.350 0.000 0.000 0.283 140 T C 0.455 174.376 174.700 -1.298 0.000 0.956 140 T CA 0.716 62.491 62.100 -0.542 0.000 0.894 140 T CB -0.478 68.182 68.868 -0.346 0.000 1.160 140 T HN 2.186 nan 8.240 nan 0.000 0.532 141 S N -0.220 114.687 115.700 -1.322 0.000 2.588 141 S HA 0.766 5.236 4.470 0.000 0.000 0.269 141 S C -1.701 172.522 174.600 -0.628 0.000 1.157 141 S CA -0.551 56.902 58.200 -1.244 0.000 0.824 141 S CB 1.984 64.851 63.200 -0.556 0.000 1.126 141 S HN 0.589 nan 8.310 nan 0.000 0.464 142 V N 0.950 120.725 119.914 -0.231 0.000 2.962 142 V HA 0.578 4.699 4.120 0.000 0.000 0.313 142 V C -0.872 175.227 176.094 0.009 0.000 1.099 142 V CA -0.254 62.076 62.300 0.051 0.000 0.971 142 V CB 1.649 33.619 31.823 0.245 0.000 1.028 142 V HN 1.137 nan 8.190 nan 0.000 0.430 143 D N 3.642 124.054 120.400 0.021 0.000 2.782 143 D HA -0.184 4.456 4.640 0.000 0.000 0.231 143 D C 1.072 177.362 176.300 -0.016 0.000 1.163 143 D CA 2.068 56.072 54.000 0.008 0.000 0.680 143 D CB -1.195 39.615 40.800 0.017 0.000 1.062 143 D HN 1.729 nan 8.370 nan 0.000 0.425 144 G N -1.716 107.059 108.800 -0.041 0.000 2.225 144 G HA2 -0.241 3.720 3.960 0.000 0.000 0.267 144 G HA3 -0.241 3.720 3.960 0.000 0.000 0.267 144 G C 0.192 175.049 174.900 -0.071 0.000 1.024 144 G CA 0.331 45.395 45.100 -0.061 0.000 0.784 144 G HN 0.664 nan 8.290 nan 0.000 0.507 145 V N 0.834 120.698 119.914 -0.083 0.000 2.443 145 V HA 0.439 4.559 4.120 0.000 0.000 0.293 145 V C -1.934 174.079 176.094 -0.136 0.000 1.021 145 V CA -1.719 60.537 62.300 -0.073 0.000 0.848 145 V CB 2.292 34.100 31.823 -0.025 0.000 0.998 145 V HN 0.109 nan 8.190 nan 0.000 0.424 146 P HA 0.252 nan 4.420 nan 0.000 0.272 146 P C -0.639 176.552 177.300 -0.181 0.000 1.223 146 P CA -0.245 62.670 63.100 -0.307 0.000 0.784 146 P CB 0.342 31.919 31.700 -0.205 0.000 0.923 147 F N 1.298 121.157 119.950 -0.153 0.000 2.429 147 F HA 0.231 4.759 4.527 0.000 0.000 0.348 147 F C 1.762 177.572 175.800 0.018 0.000 1.109 147 F CA 0.042 58.013 58.000 -0.048 0.000 1.232 147 F CB 0.040 39.044 39.000 0.007 0.000 1.157 147 F HN 0.246 nan 8.300 nan 0.000 0.564 148 K N 1.125 121.699 120.400 0.289 0.000 2.306 148 K HA 0.007 4.327 4.320 0.000 0.000 0.200 148 K C -0.480 176.279 176.600 0.265 0.000 1.083 148 K CA 0.732 57.153 56.287 0.224 0.000 0.959 148 K CB 0.436 33.021 32.500 0.142 0.000 0.994 148 K HN 0.716 nan 8.250 nan 0.000 0.492 149 W N 2.578 123.896 121.300 0.031 0.000 1.982 149 W HA 0.318 4.978 4.660 0.000 0.000 0.299 149 W C -1.356 175.152 176.519 -0.017 0.000 1.011 149 W CA -1.443 55.860 57.345 -0.069 0.000 1.324 149 W CB -0.630 28.737 29.460 -0.154 0.000 1.372 149 W HN -0.190 nan 8.180 nan 0.000 0.323 150 L N 4.358 125.748 121.223 0.278 0.000 2.529 150 L HA -0.080 4.261 4.340 0.000 0.000 0.287 150 L C 0.681 177.649 176.870 0.163 0.000 1.241 150 L CA 0.855 55.785 54.840 0.149 0.000 0.857 150 L CB 0.201 42.340 42.059 0.133 0.000 1.113 150 L HN 0.530 nan 8.230 nan 0.000 0.504 151 Y N 1.553 121.802 120.300 -0.085 0.000 2.640 151 Y HA 0.485 5.035 4.550 0.000 0.000 0.274 151 Y C 0.421 176.345 175.900 0.039 0.000 1.164 151 Y CA 0.301 58.339 58.100 -0.103 0.000 1.189 151 Y CB 0.765 38.988 38.460 -0.395 0.000 1.333 151 Y HN 0.571 nan 8.280 nan 0.000 0.494 152 A N 0.475 123.368 122.820 0.122 0.000 2.469 152 A HA 0.786 5.106 4.320 0.000 0.000 0.299 152 A C -1.895 175.769 177.584 0.133 0.000 1.098 152 A CA -0.315 51.766 52.037 0.074 0.000 0.737 152 A CB 1.799 20.897 19.000 0.164 0.000 1.312 152 A HN 0.293 nan 8.150 nan 0.000 0.414 153 V N -0.136 119.845 119.914 0.112 0.000 3.077 153 V HA 0.836 4.957 4.120 0.000 0.000 0.299 153 V C -0.955 175.217 176.094 0.130 0.000 1.276 153 V CA 0.490 62.878 62.300 0.147 0.000 0.993 153 V CB 2.231 34.110 31.823 0.093 0.000 1.076 153 V HN 1.570 nan 8.190 nan 0.000 0.434 154 T N 3.444 118.088 114.554 0.150 0.000 2.889 154 T HA 0.655 5.005 4.350 0.000 0.000 0.315 154 T C -1.834 172.924 174.700 0.096 0.000 1.291 154 T CA -0.232 61.945 62.100 0.128 0.000 1.028 154 T CB 1.669 70.627 68.868 0.150 0.000 1.235 154 T HN 0.768 nan 8.240 nan 0.000 0.491 155 V N 3.553 123.494 119.914 0.045 0.000 2.417 155 V HA 0.399 4.519 4.120 0.000 0.000 0.291 155 V C -0.161 175.969 176.094 0.060 0.000 1.024 155 V CA -0.795 61.487 62.300 -0.029 0.000 0.861 155 V CB 1.561 33.329 31.823 -0.092 0.000 0.985 155 V HN 0.905 nan 8.190 nan 0.000 0.436 156 D N 4.254 124.719 120.400 0.108 0.000 2.359 156 D HA 0.090 4.730 4.640 0.000 0.000 0.250 156 D C 1.304 177.633 176.300 0.049 0.000 1.264 156 D CA 0.038 54.102 54.000 0.106 0.000 0.911 156 D CB 1.094 42.009 40.800 0.192 0.000 1.056 156 D HN 0.447 nan 8.370 nan 0.000 0.499 157 Q N 3.471 123.295 119.800 0.041 0.000 2.096 157 Q HA -0.255 4.085 4.340 0.000 0.000 0.208 157 Q C 1.845 177.863 176.000 0.031 0.000 0.993 157 Q CA 1.339 57.165 55.803 0.037 0.000 0.862 157 Q CB -0.313 28.449 28.738 0.041 0.000 0.915 157 Q HN 0.608 nan 8.270 nan 0.000 0.416 158 R N 0.270 120.785 120.500 0.026 0.000 2.094 158 R HA -0.142 4.198 4.340 0.000 0.000 0.239 158 R C 2.085 178.402 176.300 0.028 0.000 1.137 158 R CA 2.159 58.274 56.100 0.024 0.000 0.943 158 R CB -0.172 30.140 30.300 0.019 0.000 0.850 158 R HN 0.445 nan 8.270 nan 0.000 0.433 159 T N -4.324 110.252 114.554 0.037 0.000 3.040 159 T HA 0.265 4.615 4.350 0.000 0.000 0.250 159 T C 1.330 176.034 174.700 0.006 0.000 1.058 159 T CA 0.446 62.564 62.100 0.031 0.000 0.988 159 T CB 0.843 69.745 68.868 0.057 0.000 0.993 159 T HN 0.490 nan 8.240 nan 0.000 0.519 160 G N 1.634 110.434 108.800 -0.001 0.000 2.257 160 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 160 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 160 G C 0.147 174.986 174.900 -0.101 0.000 0.984 160 G CA 0.333 45.411 45.100 -0.036 0.000 0.626 160 G HN 0.664 nan 8.290 nan 0.000 0.540 161 I N 0.652 121.171 120.570 -0.086 0.000 2.779 161 I HA 0.367 4.537 4.170 0.000 0.000 0.285 161 I C 0.657 176.611 176.117 -0.271 0.000 1.134 161 I CA -0.385 60.794 61.300 -0.202 0.000 1.398 161 I CB 1.322 39.186 38.000 -0.226 0.000 1.404 161 I HN -0.085 nan 8.210 nan 0.000 0.587 162 V N 6.099 125.790 119.914 -0.372 0.000 2.495 162 V HA 0.345 4.465 4.120 0.000 0.000 0.298 162 V C -0.954 174.971 176.094 -0.283 0.000 1.031 162 V CA -0.508 61.646 62.300 -0.242 0.000 0.871 162 V CB 1.414 33.150 31.823 -0.144 0.000 0.988 162 V HN 0.385 nan 8.190 nan 0.000 0.432 163 Y N 5.538 125.918 120.300 0.132 0.000 2.393 163 Y HA 0.790 5.341 4.550 0.000 0.000 0.341 163 Y C -0.140 175.887 175.900 0.212 0.000 0.988 163 Y CA -0.836 57.331 58.100 0.111 0.000 1.078 163 Y CB 1.870 40.331 38.460 0.001 0.000 1.203 163 Y HN 0.679 nan 8.280 nan 0.000 0.453 164 F N -1.434 118.549 119.950 0.055 0.000 2.686 164 F HA 0.784 5.312 4.527 0.000 0.000 0.311 164 F C -1.045 174.718 175.800 -0.061 0.000 1.128 164 F CA -1.059 56.933 58.000 -0.014 0.000 0.946 164 F CB 1.671 40.629 39.000 -0.070 0.000 1.336 164 F HN 0.280 nan 8.300 nan 0.000 0.457 165 T N 0.641 115.235 114.554 0.066 0.000 2.888 165 T HA 0.429 4.779 4.350 0.000 0.000 0.284 165 T C -1.923 172.745 174.700 -0.052 0.000 1.017 165 T CA -0.272 61.787 62.100 -0.067 0.000 1.022 165 T CB 1.390 70.259 68.868 0.001 0.000 1.013 165 T HN 0.783 nan 8.240 nan 0.000 0.465 166 D N 1.499 121.815 120.400 -0.139 0.000 2.505 166 D HA 0.342 4.983 4.640 0.000 0.000 0.249 166 D C 1.001 177.208 176.300 -0.155 0.000 1.082 166 D CA -0.645 53.290 54.000 -0.109 0.000 0.839 166 D CB 1.795 42.552 40.800 -0.072 0.000 1.317 166 D HN 0.262 nan 8.370 nan 0.000 0.497 167 V N 1.638 121.393 119.914 -0.264 0.000 2.878 167 V HA 0.278 4.398 4.120 0.000 0.000 0.250 167 V C 0.587 176.584 176.094 -0.162 0.000 1.075 167 V CA 1.162 63.247 62.300 -0.358 0.000 1.096 167 V CB 0.114 31.459 31.823 -0.797 0.000 0.724 167 V HN 0.360 nan 8.190 nan 0.000 0.467 168 S N -0.744 114.935 115.700 -0.034 0.000 2.661 168 S HA 0.570 5.040 4.470 0.000 0.000 0.285 168 S C 0.672 175.301 174.600 0.048 0.000 1.138 168 S CA 0.212 58.439 58.200 0.045 0.000 0.855 168 S CB 1.977 65.270 63.200 0.155 0.000 1.136 168 S HN 0.700 nan 8.310 nan 0.000 0.484 169 T N 0.110 114.668 114.554 0.008 0.000 3.023 169 T HA 0.349 4.699 4.350 0.000 0.000 0.253 169 T C 1.248 175.905 174.700 -0.072 0.000 1.038 169 T CA 0.095 62.193 62.100 -0.003 0.000 0.962 169 T CB -0.061 68.798 68.868 -0.014 0.000 1.018 169 T HN 0.345 nan 8.240 nan 0.000 0.521 170 L N -1.141 119.980 121.223 -0.170 0.000 2.433 170 L HA 0.497 4.838 4.340 0.000 0.000 0.200 170 L C -0.312 176.274 176.870 -0.473 0.000 1.059 170 L CA 0.035 54.601 54.840 -0.456 0.000 0.835 170 L CB 0.580 42.118 42.059 -0.867 0.000 1.076 170 L HN 0.188 nan 8.230 nan 0.000 0.481 171 Y N -0.376 119.983 120.300 0.098 0.000 2.509 171 Y HA 0.441 4.991 4.550 0.000 0.000 0.341 171 Y C -0.195 175.798 175.900 0.154 0.000 1.038 171 Y CA -1.790 56.376 58.100 0.110 0.000 1.089 171 Y CB 1.002 39.534 38.460 0.120 0.000 1.241 171 Y HN 0.074 nan 8.280 nan 0.000 0.468 172 D N -1.536 118.984 120.400 0.198 0.000 2.636 172 D HA 0.184 4.824 4.640 0.000 0.000 0.236 172 D C 0.343 176.310 176.300 -0.556 0.000 1.176 172 D CA -0.353 53.586 54.000 -0.103 0.000 1.081 172 D CB 0.016 40.672 40.800 -0.239 0.000 1.213 172 D HN 0.332 nan 8.370 nan 0.000 0.633 173 D N -1.290 118.547 120.400 -0.939 0.000 2.239 173 D HA -0.119 4.521 4.640 0.000 0.000 0.202 173 D C 1.192 177.244 176.300 -0.413 0.000 0.993 173 D CA 1.098 54.530 54.000 -0.946 0.000 0.874 173 D CB 0.106 40.735 40.800 -0.285 0.000 0.922 173 D HN 0.306 nan 8.370 nan 0.000 0.464 174 R N -1.198 119.197 120.500 -0.174 0.000 2.468 174 R HA 0.311 4.651 4.340 0.000 0.000 0.280 174 R C 1.335 177.624 176.300 -0.019 0.000 0.963 174 R CA 0.205 56.276 56.100 -0.047 0.000 1.083 174 R CB 0.867 31.180 30.300 0.022 0.000 1.200 174 R HN -0.035 nan 8.270 nan 0.000 0.541 175 G N 0.431 109.216 108.800 -0.026 0.000 3.393 175 G HA2 0.079 4.039 3.960 0.000 0.000 0.255 175 G HA3 0.079 4.039 3.960 0.000 0.000 0.255 175 G C 1.156 176.026 174.900 -0.050 0.000 1.097 175 G CA -0.199 44.904 45.100 0.006 0.000 0.780 175 G HN 0.007 nan 8.290 nan 0.000 0.540 176 V N 0.549 120.464 119.914 0.002 0.000 2.287 176 V HA -0.283 3.838 4.120 0.000 0.000 0.248 176 V C 2.775 178.840 176.094 -0.049 0.000 1.053 176 V CA 2.233 64.548 62.300 0.025 0.000 1.027 176 V CB -0.658 31.191 31.823 0.044 0.000 0.646 176 V HN 0.427 nan 8.190 nan 0.000 0.447 177 Q N 0.501 120.282 119.800 -0.031 0.000 2.029 177 Q HA -0.298 4.042 4.340 0.000 0.000 0.209 177 Q C 2.236 178.177 176.000 -0.099 0.000 0.999 177 Q CA 2.370 58.162 55.803 -0.019 0.000 0.857 177 Q CB -0.555 28.195 28.738 0.020 0.000 0.926 177 Q HN 0.667 nan 8.270 nan 0.000 0.415 178 Q N -0.045 119.629 119.800 -0.210 0.000 2.133 178 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 178 Q C 2.112 177.858 176.000 -0.423 0.000 0.991 178 Q CA 1.912 57.472 55.803 -0.405 0.000 0.867 178 Q CB -0.428 27.794 28.738 -0.861 0.000 0.911 178 Q HN 0.523 nan 8.270 nan 0.000 0.417 179 I N -0.384 119.959 120.570 -0.377 0.000 2.127 179 I HA -0.329 3.842 4.170 0.000 0.000 0.241 179 I C 1.949 178.011 176.117 -0.092 0.000 1.075 179 I CA 1.110 62.294 61.300 -0.193 0.000 1.334 179 I CB -0.324 37.626 38.000 -0.084 0.000 1.040 179 I HN 0.302 nan 8.210 nan 0.000 0.405 180 M N -0.267 119.283 119.600 -0.083 0.000 2.108 180 M HA -0.213 4.267 4.480 0.000 0.000 0.261 180 M C 1.819 178.121 176.300 0.002 0.000 1.066 180 M CA 1.715 56.999 55.300 -0.027 0.000 1.107 180 M CB -1.517 31.074 32.600 -0.015 0.000 1.356 180 M HN 0.192 nan 8.290 nan 0.000 0.406 181 D N 0.547 120.935 120.400 -0.020 0.000 2.218 181 D HA -0.094 4.546 4.640 0.000 0.000 0.204 181 D C 1.915 178.226 176.300 0.018 0.000 0.976 181 D CA 1.940 55.941 54.000 0.001 0.000 0.853 181 D CB -0.166 40.622 40.800 -0.019 0.000 0.939 181 D HN 0.544 nan 8.370 nan 0.000 0.481 182 T N -4.124 110.438 114.554 0.014 0.000 3.040 182 T HA 0.185 4.535 4.350 0.000 0.000 0.266 182 T C 0.671 175.429 174.700 0.097 0.000 1.005 182 T CA 0.334 62.471 62.100 0.062 0.000 0.906 182 T CB 0.307 69.234 68.868 0.098 0.000 1.082 182 T HN -0.084 nan 8.240 nan 0.000 0.531 183 S N 1.722 117.482 115.700 0.100 0.000 3.628 183 S HA -0.174 4.296 4.470 0.000 0.000 0.373 183 S C -0.169 174.588 174.600 0.262 0.000 0.968 183 S CA 0.507 58.819 58.200 0.187 0.000 1.215 183 S CB -2.239 61.087 63.200 0.209 0.000 0.912 183 S HN 0.845 nan 8.310 nan 0.000 0.495 184 D N 1.826 122.342 120.400 0.193 0.000 2.433 184 D HA 0.050 4.691 4.640 0.000 0.000 0.274 184 D C 0.361 176.784 176.300 0.205 0.000 1.344 184 D CA 0.775 54.899 54.000 0.206 0.000 0.989 184 D CB 0.251 41.203 40.800 0.253 0.000 1.116 184 D HN 0.452 nan 8.370 nan 0.000 0.533 185 K N 2.632 123.101 120.400 0.115 0.000 2.559 185 K HA 0.154 4.474 4.320 0.000 0.000 0.236 185 K C 0.233 176.843 176.600 0.017 0.000 1.185 185 K CA -0.172 56.136 56.287 0.036 0.000 1.157 185 K CB -0.030 32.353 32.500 -0.195 0.000 1.782 185 K HN 0.448 nan 8.250 nan 0.000 0.419 186 T N -2.392 112.184 114.554 0.037 0.000 3.262 186 T HA 0.210 4.561 4.350 0.000 0.000 0.300 186 T C 0.772 175.471 174.700 -0.002 0.000 0.959 186 T CA -0.452 61.655 62.100 0.012 0.000 0.936 186 T CB 0.552 69.428 68.868 0.013 0.000 1.169 186 T HN 0.251 nan 8.240 nan 0.000 0.532 187 G N 1.235 110.027 108.800 -0.015 0.000 2.716 187 G HA2 0.545 4.505 3.960 0.000 0.000 0.251 187 G HA3 0.545 4.505 3.960 0.000 0.000 0.251 187 G C -0.561 174.306 174.900 -0.055 0.000 1.224 187 G CA -0.690 44.377 45.100 -0.054 0.000 0.891 187 G HN 0.568 nan 8.290 nan 0.000 0.561 188 R N -0.960 119.487 120.500 -0.089 0.000 2.566 188 R HA 0.272 4.612 4.340 0.000 0.000 0.271 188 R C -1.594 174.597 176.300 -0.181 0.000 1.071 188 R CA -0.890 55.145 56.100 -0.108 0.000 0.915 188 R CB 2.007 32.260 30.300 -0.078 0.000 1.228 188 R HN 0.400 nan 8.270 nan 0.000 0.449 189 L N 4.587 125.693 121.223 -0.194 0.000 2.264 189 L HA 0.565 4.905 4.340 0.000 0.000 0.289 189 L C -1.123 175.532 176.870 -0.359 0.000 1.044 189 L CA 0.072 54.752 54.840 -0.266 0.000 0.807 189 L CB 0.790 42.714 42.059 -0.225 0.000 1.192 189 L HN 0.525 nan 8.230 nan 0.000 0.425 190 I N 4.633 124.847 120.570 -0.593 0.000 2.892 190 I HA 0.533 4.703 4.170 0.000 0.000 0.306 190 I C -0.742 174.946 176.117 -0.714 0.000 1.078 190 I CA -0.818 60.037 61.300 -0.742 0.000 1.032 190 I CB 2.028 39.327 38.000 -1.168 0.000 1.229 190 I HN 0.496 nan 8.210 nan 0.000 0.435 191 K N 3.610 123.810 120.400 -0.333 0.000 2.427 191 K HA 0.404 4.725 4.320 0.000 0.000 0.252 191 K C -2.216 174.472 176.600 0.147 0.000 0.931 191 K CA -0.536 55.652 56.287 -0.165 0.000 0.793 191 K CB 2.224 34.600 32.500 -0.206 0.000 1.211 191 K HN 0.581 nan 8.250 nan 0.000 0.426 192 Y N 2.604 122.947 120.300 0.072 0.000 2.335 192 Y HA 0.293 4.843 4.550 0.000 0.000 0.338 192 Y C -1.079 174.781 175.900 -0.066 0.000 0.977 192 Y CA -0.898 57.249 58.100 0.079 0.000 1.114 192 Y CB 1.556 40.096 38.460 0.133 0.000 1.182 192 Y HN 0.629 nan 8.280 nan 0.000 0.463 193 D N 8.418 128.481 120.400 -0.561 0.000 2.473 193 D HA 0.306 4.946 4.640 0.000 0.000 0.226 193 D C -2.123 173.777 176.300 -0.666 0.000 1.089 193 D CA -2.341 51.368 54.000 -0.485 0.000 0.883 193 D CB 1.920 42.561 40.800 -0.264 0.000 1.029 193 D HN 0.355 nan 8.370 nan 0.000 0.517 194 P HA -0.161 nan 4.420 nan 0.000 0.220 194 P C 1.268 178.474 177.300 -0.156 0.000 1.144 194 P CA 1.077 64.015 63.100 -0.269 0.000 0.800 194 P CB 0.292 31.991 31.700 -0.002 0.000 0.772 195 S N -2.270 113.343 115.700 -0.145 0.000 2.446 195 S HA -0.058 4.412 4.470 0.000 0.000 0.225 195 S C 1.731 176.281 174.600 -0.084 0.000 1.016 195 S CA 1.451 59.602 58.200 -0.081 0.000 0.943 195 S CB -1.490 61.677 63.200 -0.056 0.000 0.786 195 S HN 0.262 nan 8.310 nan 0.000 0.508 196 T N -2.792 111.681 114.554 -0.135 0.000 3.023 196 T HA 0.390 4.741 4.350 0.000 0.000 0.253 196 T C 0.527 175.167 174.700 -0.100 0.000 1.038 196 T CA 0.061 62.104 62.100 -0.095 0.000 0.962 196 T CB -0.294 68.527 68.868 -0.077 0.000 1.018 196 T HN 0.192 nan 8.240 nan 0.000 0.521 197 K N 0.756 121.029 120.400 -0.211 0.000 3.274 197 K HA -0.148 4.172 4.320 0.000 0.000 0.300 197 K C -0.434 176.185 176.600 0.033 0.000 1.230 197 K CA 0.791 57.014 56.287 -0.107 0.000 0.884 197 K CB -1.855 30.699 32.500 0.091 0.000 1.242 197 K HN 0.720 nan 8.250 nan 0.000 0.467 198 E N -0.117 120.028 120.200 -0.092 0.000 2.175 198 E HA 0.242 4.592 4.350 0.000 0.000 0.278 198 E C -0.557 176.119 176.600 0.127 0.000 0.969 198 E CA -0.549 55.880 56.400 0.049 0.000 0.796 198 E CB 1.216 30.924 29.700 0.013 0.000 1.104 198 E HN 0.041 nan 8.360 nan 0.000 0.395 199 T N 2.678 117.385 114.554 0.255 0.000 2.780 199 T HA 0.299 4.650 4.350 0.000 0.000 0.294 199 T C -0.436 174.361 174.700 0.162 0.000 0.949 199 T CA -0.286 61.998 62.100 0.306 0.000 1.074 199 T CB 0.833 69.909 68.868 0.347 0.000 0.910 199 T HN 0.327 nan 8.240 nan 0.000 0.501 200 T N 3.660 118.281 114.554 0.113 0.000 2.881 200 T HA 0.452 4.802 4.350 0.000 0.000 0.290 200 T C -0.667 174.033 174.700 -0.000 0.000 1.000 200 T CA -0.754 61.376 62.100 0.050 0.000 0.978 200 T CB 1.451 70.337 68.868 0.030 0.000 0.997 200 T HN 0.415 nan 8.240 nan 0.000 0.443 201 L N 4.168 125.392 121.223 0.002 0.000 2.290 201 L HA 0.462 4.803 4.340 0.000 0.000 0.284 201 L C 0.314 177.142 176.870 -0.070 0.000 1.078 201 L CA -0.013 54.801 54.840 -0.044 0.000 0.815 201 L CB 0.065 42.121 42.059 -0.006 0.000 1.162 201 L HN 0.753 nan 8.230 nan 0.000 0.435 202 L N 4.503 125.623 121.223 -0.172 0.000 2.286 202 L HA 0.291 4.631 4.340 0.000 0.000 0.203 202 L C 0.128 176.882 176.870 -0.194 0.000 1.068 202 L CA 0.283 54.943 54.840 -0.299 0.000 0.811 202 L CB 0.057 41.719 42.059 -0.661 0.000 0.989 202 L HN 0.474 nan 8.230 nan 0.000 0.467 203 L N 0.067 121.190 121.223 -0.167 0.000 2.472 203 L HA 0.352 4.692 4.340 0.000 0.000 0.260 203 L C -1.016 175.818 176.870 -0.061 0.000 0.963 203 L CA -0.570 54.228 54.840 -0.069 0.000 0.829 203 L CB 2.646 44.663 42.059 -0.070 0.000 1.348 203 L HN 0.045 nan 8.230 nan 0.000 0.408 204 K N 0.625 121.011 120.400 -0.023 0.000 2.349 204 K HA 0.575 4.895 4.320 0.000 0.000 0.243 204 K C -0.560 176.030 176.600 -0.016 0.000 1.058 204 K CA -0.722 55.552 56.287 -0.022 0.000 0.871 204 K CB 1.506 34.001 32.500 -0.008 0.000 1.337 204 K HN 0.501 nan 8.250 nan 0.000 0.469 205 E N 0.651 120.842 120.200 -0.015 0.000 2.297 205 E HA -0.197 4.154 4.350 0.000 0.000 0.228 205 E C -0.716 175.872 176.600 -0.020 0.000 1.213 205 E CA 0.290 56.679 56.400 -0.018 0.000 0.712 205 E CB -1.355 28.333 29.700 -0.021 0.000 1.202 205 E HN 0.347 nan 8.360 nan 0.000 0.376 206 L N 0.155 121.370 121.223 -0.013 0.000 2.439 206 L HA 0.246 4.586 4.340 0.000 0.000 0.261 206 L C 1.010 177.921 176.870 0.068 0.000 1.153 206 L CA -0.589 54.254 54.840 0.006 0.000 0.808 206 L CB 0.407 42.453 42.059 -0.022 0.000 1.126 206 L HN 0.152 nan 8.230 nan 0.000 0.460 207 H N 2.052 121.095 119.070 -0.045 0.000 2.745 207 H HA 0.225 4.781 4.556 0.000 0.000 0.235 207 H C -0.524 174.770 175.328 -0.056 0.000 1.815 207 H CA -0.740 55.286 56.048 -0.037 0.000 1.321 207 H CB -0.619 29.129 29.762 -0.024 0.000 1.716 207 H HN 0.316 nan 8.280 nan 0.000 0.546 208 V N 3.233 123.162 119.914 0.025 0.000 6.104 208 V HA -0.187 3.934 4.120 0.000 0.000 0.260 208 V C -2.331 173.642 176.094 -0.202 0.000 0.610 208 V CA 0.203 62.406 62.300 -0.161 0.000 0.645 208 V CB -1.326 30.357 31.823 -0.233 0.000 0.494 208 V HN 0.656 nan 8.190 nan 0.000 0.545 209 P HA 0.241 nan 4.420 nan 0.000 0.269 209 P C 1.065 178.220 177.300 -0.242 0.000 1.263 209 P CA 1.207 64.215 63.100 -0.154 0.000 0.813 209 P CB 1.185 32.813 31.700 -0.120 0.000 0.868 210 G N 3.921 112.605 108.800 -0.194 0.000 2.781 210 G HA2 0.170 4.131 3.960 0.000 0.000 0.157 210 G HA3 0.170 4.131 3.960 0.000 0.000 0.157 210 G C 0.677 175.622 174.900 0.075 0.000 1.823 210 G CA 0.243 45.208 45.100 -0.226 0.000 0.932 210 G HN 0.567 nan 8.290 nan 0.000 0.398 211 G N -1.117 107.792 108.800 0.180 0.000 2.683 211 G HA2 0.587 4.547 3.960 0.000 0.000 0.260 211 G HA3 0.587 4.547 3.960 0.000 0.000 0.260 211 G C -0.423 174.546 174.900 0.114 0.000 1.238 211 G CA 0.624 45.841 45.100 0.194 0.000 0.934 211 G HN 1.358 nan 8.290 nan 0.000 0.534 212 A N -0.492 122.397 122.820 0.115 0.000 2.574 212 A HA 0.775 5.095 4.320 0.000 0.000 0.297 212 A C -0.883 176.758 177.584 0.094 0.000 1.062 212 A CA -0.459 51.623 52.037 0.075 0.000 0.686 212 A CB 2.266 21.297 19.000 0.051 0.000 1.285 212 A HN 0.876 nan 8.150 nan 0.000 0.403 213 E N 0.050 120.282 120.200 0.053 0.000 2.390 213 E HA 0.545 4.895 4.350 0.000 0.000 0.280 213 E C -1.994 174.589 176.600 -0.029 0.000 0.992 213 E CA -0.405 56.041 56.400 0.077 0.000 0.790 213 E CB 2.132 31.955 29.700 0.205 0.000 1.248 213 E HN 1.051 nan 8.360 nan 0.000 0.447 214 V N 2.586 122.475 119.914 -0.042 0.000 2.716 214 V HA 0.670 4.790 4.120 0.000 0.000 0.304 214 V C -0.426 175.551 176.094 -0.196 0.000 1.053 214 V CA 0.103 62.270 62.300 -0.222 0.000 0.984 214 V CB 1.738 33.448 31.823 -0.188 0.000 1.021 214 V HN 0.853 nan 8.190 nan 0.000 0.467 215 S N 4.617 119.995 115.700 -0.538 0.000 2.601 215 S HA 0.484 4.954 4.470 0.000 0.000 0.271 215 S C 1.212 175.646 174.600 -0.276 0.000 1.305 215 S CA -0.004 57.858 58.200 -0.563 0.000 1.022 215 S CB 1.467 63.827 63.200 -1.400 0.000 0.940 215 S HN 1.437 nan 8.310 nan 0.000 0.525 216 A N 1.109 123.816 122.820 -0.188 0.000 2.139 216 A HA -0.114 4.206 4.320 0.000 0.000 0.221 216 A C 1.424 178.945 177.584 -0.105 0.000 1.159 216 A CA 1.671 53.624 52.037 -0.140 0.000 0.662 216 A CB -0.802 18.106 19.000 -0.153 0.000 0.796 216 A HN 0.961 nan 8.150 nan 0.000 0.463 217 D N -3.215 117.113 120.400 -0.121 0.000 2.469 217 D HA 0.144 4.784 4.640 0.000 0.000 0.213 217 D C 0.526 176.795 176.300 -0.052 0.000 1.135 217 D CA 0.841 54.806 54.000 -0.057 0.000 0.834 217 D CB -0.553 40.243 40.800 -0.006 0.000 1.009 217 D HN 0.278 nan 8.370 nan 0.000 0.507 218 S N -1.061 114.566 115.700 -0.122 0.000 3.127 218 S HA -0.292 4.178 4.470 0.000 0.000 0.281 218 S C 1.439 176.018 174.600 -0.035 0.000 1.293 218 S CA 1.046 59.197 58.200 -0.082 0.000 1.156 218 S CB -2.795 60.407 63.200 0.003 0.000 1.389 218 S HN 0.575 nan 8.310 nan 0.000 0.672 219 S N 0.821 116.510 115.700 -0.018 0.000 2.453 219 S HA 0.371 4.841 4.470 0.000 0.000 0.231 219 S C 0.449 175.189 174.600 0.234 0.000 1.005 219 S CA 0.577 58.880 58.200 0.172 0.000 0.949 219 S CB -0.578 62.819 63.200 0.328 0.000 0.774 219 S HN 1.327 nan 8.310 nan 0.000 0.510 220 F N -0.777 119.131 119.950 -0.070 0.000 2.741 220 F HA 0.793 5.321 4.527 0.000 0.000 0.313 220 F C -1.643 173.993 175.800 -0.273 0.000 1.153 220 F CA -1.805 56.060 58.000 -0.226 0.000 0.931 220 F CB 1.253 39.914 39.000 -0.566 0.000 1.335 220 F HN -0.101 nan 8.300 nan 0.000 0.460 221 V N 1.384 121.330 119.914 0.055 0.000 2.823 221 V HA 0.691 4.812 4.120 0.000 0.000 0.312 221 V C -0.633 175.482 176.094 0.036 0.000 1.072 221 V CA -0.943 61.295 62.300 -0.103 0.000 0.937 221 V CB 1.594 33.221 31.823 -0.327 0.000 1.013 221 V HN 0.898 nan 8.190 nan 0.000 0.430 222 L N 3.111 124.323 121.223 -0.019 0.000 2.330 222 L HA 0.884 5.224 4.340 0.000 0.000 0.271 222 L C -0.582 176.263 176.870 -0.042 0.000 1.013 222 L CA -0.914 53.893 54.840 -0.055 0.000 0.816 222 L CB 2.056 44.052 42.059 -0.105 0.000 1.287 222 L HN 0.582 nan 8.230 nan 0.000 0.435 223 V N 1.145 121.033 119.914 -0.043 0.000 2.971 223 V HA 0.852 4.972 4.120 0.000 0.000 0.309 223 V C -0.935 175.142 176.094 -0.028 0.000 1.130 223 V CA -0.346 61.939 62.300 -0.026 0.000 0.964 223 V CB 2.099 33.895 31.823 -0.045 0.000 1.029 223 V HN 0.850 nan 8.190 nan 0.000 0.427 224 A N 4.288 127.102 122.820 -0.011 0.000 2.301 224 A HA 0.801 5.122 4.320 0.000 0.000 0.312 224 A C -0.294 177.267 177.584 -0.040 0.000 1.182 224 A CA -0.549 51.472 52.037 -0.027 0.000 0.826 224 A CB 0.662 19.663 19.000 0.000 0.000 1.134 224 A HN 0.899 nan 8.150 nan 0.000 0.501 225 E N 1.888 122.057 120.200 -0.051 0.000 2.092 225 E HA 0.234 4.584 4.350 0.000 0.000 0.271 225 E C -0.205 176.338 176.600 -0.094 0.000 0.919 225 E CA -0.352 56.023 56.400 -0.042 0.000 0.760 225 E CB 1.043 30.746 29.700 0.005 0.000 1.106 225 E HN 0.696 nan 8.360 nan 0.000 0.408 226 F N 3.717 123.503 119.950 -0.274 0.000 2.095 226 F HA -0.168 4.359 4.527 0.000 0.000 0.298 226 F C 1.372 176.855 175.800 -0.528 0.000 1.104 226 F CA 1.503 59.294 58.000 -0.349 0.000 1.232 226 F CB 0.230 39.021 39.000 -0.348 0.000 0.987 226 F HN 0.417 nan 8.300 nan 0.000 0.475 227 L N -0.986 120.068 121.223 -0.282 0.000 2.554 227 L HA -0.009 4.332 4.340 0.000 0.000 0.226 227 L C 1.533 178.109 176.870 -0.491 0.000 1.137 227 L CA 0.477 54.970 54.840 -0.579 0.000 0.863 227 L CB -0.284 41.160 42.059 -1.025 0.000 0.985 227 L HN 0.050 nan 8.230 nan 0.000 0.451 228 S N -2.325 113.233 115.700 -0.237 0.000 2.578 228 S HA 0.109 4.580 4.470 0.000 0.000 0.231 228 S C -0.087 174.554 174.600 0.068 0.000 0.994 228 S CA -0.424 57.825 58.200 0.081 0.000 0.956 228 S CB -0.036 63.266 63.200 0.171 0.000 0.870 228 S HN 0.469 nan 8.310 nan 0.000 0.494 229 H N 2.152 121.139 119.070 -0.138 0.000 2.626 229 H HA -0.175 4.382 4.556 0.000 0.000 0.317 229 H C 0.102 175.349 175.328 -0.136 0.000 1.140 229 H CA 1.229 57.173 56.048 -0.172 0.000 1.134 229 H CB -1.766 27.902 29.762 -0.157 0.000 1.486 229 H HN 0.604 nan 8.280 nan 0.000 0.417 230 Q N -0.905 118.857 119.800 -0.063 0.000 2.391 230 Q HA 0.542 4.883 4.340 0.000 0.000 0.279 230 Q C -1.273 174.658 176.000 -0.116 0.000 1.028 230 Q CA -1.319 54.434 55.803 -0.083 0.000 0.836 230 Q CB 2.228 30.937 28.738 -0.048 0.000 1.414 230 Q HN 0.090 nan 8.270 nan 0.000 0.397 231 I N 2.334 122.800 120.570 -0.173 0.000 2.342 231 I HA 0.347 4.517 4.170 0.000 0.000 0.291 231 I C -0.040 175.989 176.117 -0.146 0.000 1.010 231 I CA -0.899 60.296 61.300 -0.176 0.000 1.308 231 I CB 1.105 38.920 38.000 -0.308 0.000 1.400 231 I HN 0.510 nan 8.210 nan 0.000 0.488 232 V N 6.653 126.503 119.914 -0.108 0.000 2.612 232 V HA 0.402 4.522 4.120 0.000 0.000 0.301 232 V C 0.274 176.280 176.094 -0.145 0.000 1.046 232 V CA -0.990 61.248 62.300 -0.104 0.000 0.946 232 V CB 2.133 33.925 31.823 -0.052 0.000 1.003 232 V HN 0.629 nan 8.190 nan 0.000 0.459 233 K N 2.999 123.269 120.400 -0.217 0.000 2.265 233 K HA 0.393 4.713 4.320 0.000 0.000 0.267 233 K C -1.711 174.702 176.600 -0.311 0.000 0.994 233 K CA -0.565 55.492 56.287 -0.383 0.000 0.860 233 K CB 1.013 33.074 32.500 -0.732 0.000 1.099 233 K HN 0.709 nan 8.250 nan 0.000 0.448 234 Y N 3.989 124.089 120.300 -0.333 0.000 2.328 234 Y HA 0.271 4.821 4.550 0.000 0.000 0.337 234 Y C -1.209 174.546 175.900 -0.242 0.000 1.008 234 Y CA -0.617 57.361 58.100 -0.203 0.000 1.129 234 Y CB 0.739 39.147 38.460 -0.087 0.000 1.185 234 Y HN 0.566 nan 8.280 nan 0.000 0.476 235 W N 7.983 129.109 121.300 -0.291 0.000 2.335 235 W HA 0.313 4.973 4.660 0.000 0.000 0.306 235 W C 0.111 176.576 176.519 -0.089 0.000 1.216 235 W CA -0.484 56.792 57.345 -0.116 0.000 1.237 235 W CB 0.895 30.264 29.460 -0.152 0.000 1.243 235 W HN 0.599 nan 8.180 nan 0.000 0.493 236 L N 1.980 123.390 121.223 0.312 0.000 2.354 236 L HA 0.116 4.456 4.340 0.000 0.000 0.212 236 L C 0.996 178.004 176.870 0.231 0.000 1.091 236 L CA 0.790 55.797 54.840 0.279 0.000 0.828 236 L CB -0.405 41.797 42.059 0.240 0.000 0.973 236 L HN 0.304 nan 8.230 nan 0.000 0.461 237 E N -0.205 120.157 120.200 0.271 0.000 2.428 237 E HA 0.635 4.986 4.350 0.000 0.000 0.259 237 E C -0.115 176.580 176.600 0.158 0.000 0.930 237 E CA -0.152 56.361 56.400 0.189 0.000 0.823 237 E CB 1.213 31.008 29.700 0.158 0.000 1.403 237 E HN 0.013 nan 8.360 nan 0.000 0.415 238 G N 1.173 110.006 108.800 0.055 0.000 2.796 238 G HA2 -0.170 3.790 3.960 0.000 0.000 0.571 238 G HA3 -0.170 3.790 3.960 0.000 0.000 0.571 238 G C -2.017 172.814 174.900 -0.115 0.000 1.370 238 G CA -0.200 44.862 45.100 -0.064 0.000 0.856 238 G HN 0.450 nan 8.290 nan 0.000 0.538 239 P HA 0.093 nan 4.420 nan 0.000 0.241 239 P C 0.979 178.148 177.300 -0.218 0.000 1.191 239 P CA 0.924 63.927 63.100 -0.162 0.000 0.771 239 P CB 0.150 31.755 31.700 -0.159 0.000 0.929 240 K N 0.307 120.481 120.400 -0.377 0.000 2.417 240 K HA 0.074 4.394 4.320 0.000 0.000 0.196 240 K C 0.868 177.357 176.600 -0.184 0.000 1.023 240 K CA -0.259 55.758 56.287 -0.451 0.000 1.122 240 K CB 0.139 31.961 32.500 -1.129 0.000 0.850 240 K HN 0.103 nan 8.250 nan 0.000 0.521 241 K N 0.911 121.264 120.400 -0.078 0.000 2.473 241 K HA -0.118 4.202 4.320 0.000 0.000 0.277 241 K C 0.661 177.223 176.600 -0.063 0.000 1.052 241 K CA 1.175 57.469 56.287 0.012 0.000 1.114 241 K CB -0.011 32.508 32.500 0.032 0.000 0.869 241 K HN 0.431 nan 8.250 nan 0.000 0.481 242 G N 2.830 111.492 108.800 -0.230 0.000 2.175 242 G HA2 -0.226 3.735 3.960 0.000 0.000 0.244 242 G HA3 -0.226 3.735 3.960 0.000 0.000 0.244 242 G C -0.030 174.687 174.900 -0.304 0.000 0.982 242 G CA 0.359 45.264 45.100 -0.326 0.000 0.641 242 G HN 0.675 nan 8.290 nan 0.000 0.527 243 T N 0.378 114.802 114.554 -0.215 0.000 2.928 243 T HA 0.783 5.134 4.350 0.000 0.000 0.284 243 T C 0.368 175.047 174.700 -0.036 0.000 1.008 243 T CA 0.243 62.310 62.100 -0.054 0.000 1.057 243 T CB 2.191 71.087 68.868 0.047 0.000 1.018 243 T HN 1.420 nan 8.240 nan 0.000 0.493 244 A N 1.627 124.473 122.820 0.044 0.000 2.306 244 A HA 0.767 5.087 4.320 0.000 0.000 0.330 244 A C -0.301 177.319 177.584 0.060 0.000 1.146 244 A CA -0.684 51.390 52.037 0.062 0.000 0.827 244 A CB 0.824 19.880 19.000 0.092 0.000 1.178 244 A HN 0.855 nan 8.150 nan 0.000 0.490 245 E N 0.293 120.508 120.200 0.026 0.000 2.343 245 E HA 0.453 4.803 4.350 0.000 0.000 0.278 245 E C -1.427 175.155 176.600 -0.030 0.000 0.910 245 E CA -0.719 55.697 56.400 0.026 0.000 0.757 245 E CB 2.349 32.102 29.700 0.087 0.000 1.218 245 E HN 0.454 nan 8.360 nan 0.000 0.435 246 V N 4.338 124.237 119.914 -0.026 0.000 2.521 246 V HA -0.010 4.110 4.120 0.000 0.000 0.286 246 V C 0.879 176.927 176.094 -0.075 0.000 1.034 246 V CA 0.298 62.566 62.300 -0.054 0.000 1.045 246 V CB 0.853 32.651 31.823 -0.040 0.000 0.974 246 V HN 0.698 nan 8.190 nan 0.000 0.480 247 L N 6.042 127.191 121.223 -0.123 0.000 2.200 247 L HA 0.438 4.778 4.340 0.000 0.000 0.200 247 L C 0.502 177.293 176.870 -0.132 0.000 1.072 247 L CA 1.507 56.265 54.840 -0.137 0.000 0.787 247 L CB 0.639 42.573 42.059 -0.207 0.000 0.957 247 L HN 0.483 nan 8.230 nan 0.000 0.459 248 V N -0.364 119.435 119.914 -0.192 0.000 3.120 248 V HA 0.359 4.479 4.120 0.000 0.000 0.303 248 V C -1.137 174.844 176.094 -0.189 0.000 1.238 248 V CA -0.965 61.219 62.300 -0.192 0.000 1.008 248 V CB 2.355 34.013 31.823 -0.274 0.000 1.064 248 V HN 0.133 nan 8.190 nan 0.000 0.434 249 K N 5.030 125.350 120.400 -0.135 0.000 2.156 249 K HA 0.706 5.026 4.320 0.000 0.000 0.271 249 K C -1.126 175.402 176.600 -0.118 0.000 0.995 249 K CA -0.489 55.733 56.287 -0.108 0.000 0.890 249 K CB 1.354 33.816 32.500 -0.063 0.000 1.073 249 K HN 0.443 nan 8.250 nan 0.000 0.454 250 I N 3.357 123.866 120.570 -0.101 0.000 2.686 250 I HA 0.315 4.485 4.170 0.000 0.000 0.295 250 I C -2.568 173.542 176.117 -0.012 0.000 1.114 250 I CA -2.962 58.288 61.300 -0.083 0.000 1.038 250 I CB 1.686 39.612 38.000 -0.122 0.000 1.238 250 I HN 0.301 nan 8.210 nan 0.000 0.420 251 P HA 0.108 nan 4.420 nan 0.000 0.271 251 P C -0.565 176.723 177.300 -0.020 0.000 1.220 251 P CA -0.066 63.106 63.100 0.119 0.000 0.768 251 P CB 0.118 31.830 31.700 0.020 0.000 0.848 252 N N 1.291 119.865 118.700 -0.210 0.000 2.684 252 N HA -0.160 4.580 4.740 0.000 0.000 0.284 252 N C -2.226 172.936 175.510 -0.580 0.000 1.067 252 N CA 0.191 52.630 53.050 -1.019 0.000 0.791 252 N CB -1.096 36.798 38.487 -0.987 0.000 0.934 252 N HN 0.373 nan 8.380 nan 0.000 0.566 253 P HA 0.234 nan 4.420 nan 0.000 0.285 253 P C 0.567 177.894 177.300 0.044 0.000 1.259 253 P CA -0.112 62.918 63.100 -0.117 0.000 0.794 253 P CB 1.492 33.130 31.700 -0.104 0.000 0.940 254 G N 2.931 111.770 108.800 0.065 0.000 3.441 254 G HA2 0.124 4.084 3.960 0.000 0.000 0.195 254 G HA3 0.124 4.084 3.960 0.000 0.000 0.195 254 G C 0.012 174.996 174.900 0.141 0.000 1.633 254 G CA -0.123 45.050 45.100 0.122 0.000 0.895 254 G HN 0.474 nan 8.290 nan 0.000 0.654 255 N N 0.162 118.964 118.700 0.170 0.000 2.530 255 N HA 0.312 5.052 4.740 0.000 0.000 0.273 255 N C -0.765 174.862 175.510 0.195 0.000 1.173 255 N CA -0.077 53.092 53.050 0.198 0.000 0.967 255 N CB 0.884 39.475 38.487 0.173 0.000 1.109 255 N HN 0.160 nan 8.380 nan 0.000 0.453 256 I N 2.792 123.491 120.570 0.215 0.000 2.378 256 I HA 0.274 4.444 4.170 0.000 0.000 0.291 256 I C -0.032 176.246 176.117 0.268 0.000 0.992 256 I CA -0.658 60.807 61.300 0.274 0.000 1.154 256 I CB 1.248 39.410 38.000 0.271 0.000 1.315 256 I HN 0.053 nan 8.210 nan 0.000 0.448 257 K N 6.419 127.002 120.400 0.306 0.000 2.463 257 K HA 0.399 4.719 4.320 0.000 0.000 0.255 257 K C -0.578 176.167 176.600 0.243 0.000 0.942 257 K CA -0.794 55.653 56.287 0.267 0.000 0.814 257 K CB 2.415 35.064 32.500 0.248 0.000 1.122 257 K HN 0.568 nan 8.250 nan 0.000 0.425 258 R N 2.296 122.888 120.500 0.153 0.000 2.694 258 R HA 0.016 4.357 4.340 0.000 0.000 0.268 258 R C 0.233 176.472 176.300 -0.102 0.000 1.061 258 R CA 0.241 56.240 56.100 -0.168 0.000 1.133 258 R CB 0.448 30.605 30.300 -0.239 0.000 1.020 258 R HN 0.763 nan 8.270 nan 0.000 0.475 259 N N 2.170 120.750 118.700 -0.200 0.000 2.815 259 N HA 0.228 4.968 4.740 0.000 0.000 0.315 259 N C 0.341 175.752 175.510 -0.165 0.000 1.320 259 N CA -0.115 52.886 53.050 -0.080 0.000 0.846 259 N CB 0.480 38.999 38.487 0.052 0.000 1.344 259 N HN 0.486 nan 8.380 nan 0.000 0.593 260 A N -0.500 122.241 122.820 -0.131 0.000 1.948 260 A HA -0.184 4.136 4.320 0.000 0.000 0.220 260 A C 0.972 178.439 177.584 -0.195 0.000 1.177 260 A CA 1.905 53.851 52.037 -0.152 0.000 0.636 260 A CB -0.886 18.029 19.000 -0.141 0.000 0.815 260 A HN 0.717 nan 8.150 nan 0.000 0.449 261 D N -1.247 119.010 120.400 -0.238 0.000 2.349 261 D HA 0.267 4.907 4.640 0.000 0.000 0.224 261 D C 1.357 177.340 176.300 -0.528 0.000 1.029 261 D CA 1.053 54.834 54.000 -0.364 0.000 0.879 261 D CB -0.218 40.337 40.800 -0.409 0.000 0.906 261 D HN 0.633 nan 8.370 nan 0.000 0.528 262 G N 0.511 109.033 108.800 -0.464 0.000 2.143 262 G HA2 -0.288 3.673 3.960 0.000 0.000 0.248 262 G HA3 -0.288 3.673 3.960 0.000 0.000 0.248 262 G C 0.186 174.627 174.900 -0.765 0.000 0.991 262 G CA 0.224 45.003 45.100 -0.534 0.000 0.689 262 G HN 0.484 nan 8.290 nan 0.000 0.522 263 H N -1.668 116.996 119.070 -0.676 0.000 2.530 263 H HA 0.724 5.280 4.556 0.000 0.000 0.342 263 H C -0.419 174.195 175.328 -1.190 0.000 1.312 263 H CA -0.664 54.913 56.048 -0.786 0.000 1.376 263 H CB 0.819 30.305 29.762 -0.460 0.000 1.692 263 H HN 0.107 nan 8.280 nan 0.000 0.622 264 F N -0.067 119.594 119.950 -0.481 0.000 2.547 264 F HA 0.221 4.748 4.527 0.000 0.000 0.316 264 F C -1.135 174.310 175.800 -0.593 0.000 1.121 264 F CA -0.757 56.870 58.000 -0.622 0.000 0.911 264 F CB 1.120 39.444 39.000 -1.126 0.000 1.179 264 F HN 0.336 nan 8.300 nan 0.000 0.443 265 W N 3.601 124.915 121.300 0.023 0.000 2.429 265 W HA 0.733 5.393 4.660 0.000 0.000 0.314 265 W C -0.891 175.768 176.519 0.235 0.000 1.062 265 W CA -0.978 56.445 57.345 0.131 0.000 1.211 265 W CB 1.860 31.388 29.460 0.113 0.000 1.305 265 W HN 0.340 nan 8.180 nan 0.000 0.476 266 V N 3.817 124.087 119.914 0.593 0.000 2.914 266 V HA 0.627 4.747 4.120 0.000 0.000 0.314 266 V C -0.356 175.930 176.094 0.321 0.000 1.084 266 V CA -0.873 61.681 62.300 0.422 0.000 0.963 266 V CB 2.228 34.300 31.823 0.415 0.000 1.025 266 V HN 0.461 nan 8.190 nan 0.000 0.432 267 S N 3.538 119.292 115.700 0.090 0.000 2.475 267 S HA 0.543 5.013 4.470 0.000 0.000 0.281 267 S C -0.206 174.340 174.600 -0.090 0.000 1.198 267 S CA -0.266 57.812 58.200 -0.203 0.000 1.063 267 S CB 1.243 63.810 63.200 -1.055 0.000 0.972 267 S HN 1.086 nan 8.310 nan 0.000 0.486 268 S N 2.749 118.523 115.700 0.124 0.000 2.438 268 S HA 0.472 4.943 4.470 0.000 0.000 0.316 268 S C -0.410 174.308 174.600 0.197 0.000 1.084 268 S CA -0.691 57.572 58.200 0.105 0.000 1.107 268 S CB 0.457 63.720 63.200 0.105 0.000 0.981 268 S HN 0.691 nan 8.310 nan 0.000 0.466 269 S N 4.381 120.152 115.700 0.119 0.000 2.790 269 S HA 0.204 4.674 4.470 0.000 0.000 0.202 269 S C -0.125 174.507 174.600 0.052 0.000 1.383 269 S CA -0.547 57.757 58.200 0.172 0.000 1.026 269 S CB 0.185 63.578 63.200 0.320 0.000 1.253 269 S HN 0.852 nan 8.310 nan 0.000 0.489 270 E N 2.422 122.649 120.200 0.046 0.000 2.415 270 E HA -0.034 4.317 4.350 0.000 0.000 0.260 270 E C -0.344 176.253 176.600 -0.005 0.000 1.016 270 E CA 0.259 56.667 56.400 0.014 0.000 0.924 270 E CB 0.421 30.130 29.700 0.016 0.000 0.961 270 E HN 0.489 nan 8.360 nan 0.000 0.459 271 E N 5.485 125.697 120.200 0.019 0.000 1.963 271 E HA 0.062 4.413 4.350 0.000 0.000 0.274 271 E C 0.723 177.336 176.600 0.022 0.000 1.061 271 E CA -0.180 56.240 56.400 0.033 0.000 0.847 271 E CB 0.627 30.396 29.700 0.114 0.000 1.083 271 E HN 0.612 nan 8.360 nan 0.000 0.402 272 L N 1.562 122.789 121.223 0.008 0.000 2.275 272 L HA -0.119 4.221 4.340 0.000 0.000 0.215 272 L C 1.112 177.990 176.870 0.013 0.000 1.119 272 L CA 0.878 55.720 54.840 0.004 0.000 0.790 272 L CB -0.077 41.984 42.059 0.002 0.000 0.919 272 L HN 0.391 nan 8.230 nan 0.000 0.443 273 D N -0.432 119.986 120.400 0.030 0.000 2.363 273 D HA 0.141 4.781 4.640 0.000 0.000 0.214 273 D C 1.542 177.872 176.300 0.050 0.000 1.093 273 D CA 0.880 54.903 54.000 0.038 0.000 0.837 273 D CB 1.149 41.977 40.800 0.046 0.000 0.948 273 D HN 0.377 nan 8.370 nan 0.000 0.507 274 G N 1.926 110.759 108.800 0.054 0.000 2.241 274 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 274 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 274 G C 0.356 175.315 174.900 0.098 0.000 0.998 274 G CA 0.344 45.484 45.100 0.066 0.000 0.621 274 G HN 0.466 nan 8.290 nan 0.000 0.519 275 N N -0.683 118.082 118.700 0.108 0.000 2.902 275 N HA 0.487 5.228 4.740 0.000 0.000 0.268 275 N C 1.386 176.970 175.510 0.125 0.000 1.450 275 N CA -0.561 52.561 53.050 0.120 0.000 0.819 275 N CB 0.420 38.983 38.487 0.128 0.000 1.540 275 N HN 0.427 nan 8.380 nan 0.000 0.545 276 M N -0.438 119.183 119.600 0.035 0.000 2.562 276 M HA 0.087 4.567 4.480 0.000 0.000 0.257 276 M C -0.339 175.919 176.300 -0.070 0.000 1.099 276 M CA 1.064 56.363 55.300 -0.001 0.000 1.099 276 M CB -0.399 32.053 32.600 -0.247 0.000 1.427 276 M HN 0.433 nan 8.290 nan 0.000 0.489 277 H N 0.183 119.332 119.070 0.133 0.000 2.586 277 H HA 0.397 4.954 4.556 0.000 0.000 0.273 277 H C 1.274 176.643 175.328 0.068 0.000 0.997 277 H CA 0.501 56.601 56.048 0.087 0.000 1.177 277 H CB 0.226 30.023 29.762 0.057 0.000 1.471 277 H HN 0.482 nan 8.280 nan 0.000 0.538 278 G N 0.839 109.733 108.800 0.158 0.000 2.630 278 G HA2 0.288 4.248 3.960 0.000 0.000 0.223 278 G HA3 0.288 4.248 3.960 0.000 0.000 0.223 278 G C 0.041 174.975 174.900 0.057 0.000 1.434 278 G CA -0.723 44.435 45.100 0.097 0.000 1.057 278 G HN 0.110 nan 8.290 nan 0.000 0.570 279 R N -1.357 119.162 120.500 0.032 0.000 2.441 279 R HA 0.475 4.815 4.340 0.000 0.000 0.284 279 R C -1.041 175.244 176.300 -0.025 0.000 1.070 279 R CA -0.263 55.841 56.100 0.006 0.000 1.047 279 R CB 1.484 31.790 30.300 0.010 0.000 1.016 279 R HN 0.149 nan 8.270 nan 0.000 0.477 280 V N 2.121 122.001 119.914 -0.057 0.000 2.577 280 V HA 0.121 4.242 4.120 0.000 0.000 0.303 280 V C -0.714 175.357 176.094 -0.039 0.000 1.042 280 V CA -0.786 61.449 62.300 -0.110 0.000 0.872 280 V CB 1.919 33.556 31.823 -0.310 0.000 0.998 280 V HN 0.671 nan 8.190 nan 0.000 0.423 281 D N 6.319 126.714 120.400 -0.008 0.000 2.467 281 D HA 0.385 5.025 4.640 0.000 0.000 0.220 281 D C -2.679 173.666 176.300 0.074 0.000 1.103 281 D CA -1.673 52.343 54.000 0.027 0.000 0.886 281 D CB 2.001 42.816 40.800 0.024 0.000 1.025 281 D HN 0.262 nan 8.370 nan 0.000 0.514 282 P HA 0.332 nan 4.420 nan 0.000 0.293 282 P C -0.963 176.415 177.300 0.129 0.000 1.300 282 P CA -0.502 62.717 63.100 0.198 0.000 0.792 282 P CB 1.049 32.826 31.700 0.128 0.000 0.925 283 K N 1.705 122.272 120.400 0.280 0.000 2.482 283 K HA 0.617 4.937 4.320 0.000 0.000 0.251 283 K C -0.061 176.769 176.600 0.383 0.000 0.936 283 K CA -0.778 55.630 56.287 0.201 0.000 0.791 283 K CB 2.469 35.060 32.500 0.152 0.000 1.213 283 K HN 0.482 nan 8.250 nan 0.000 0.428 284 G N 2.818 111.796 108.800 0.297 0.000 2.353 284 G HA2 0.550 4.510 3.960 0.000 0.000 0.284 284 G HA3 0.550 4.510 3.960 0.000 0.000 0.284 284 G C -0.492 174.744 174.900 0.559 0.000 1.172 284 G CA -0.367 45.013 45.100 0.467 0.000 0.854 284 G HN 0.468 nan 8.290 nan 0.000 0.485 285 I N 1.012 121.942 120.570 0.601 0.000 2.545 285 I HA 0.389 4.559 4.170 0.000 0.000 0.292 285 I C -0.141 176.042 176.117 0.109 0.000 1.040 285 I CA -0.843 60.663 61.300 0.343 0.000 1.068 285 I CB 2.638 40.773 38.000 0.224 0.000 1.251 285 I HN 0.369 nan 8.210 nan 0.000 0.424 286 K N 6.986 127.112 120.400 -0.456 0.000 2.244 286 K HA 0.639 4.959 4.320 0.000 0.000 0.260 286 K C -1.425 175.009 176.600 -0.277 0.000 0.951 286 K CA -0.404 55.348 56.287 -0.892 0.000 0.826 286 K CB 1.234 32.635 32.500 -1.832 0.000 1.108 286 K HN 0.490 nan 8.250 nan 0.000 0.433 287 F N 0.502 120.282 119.950 -0.284 0.000 2.691 287 F HA 0.599 5.127 4.527 0.000 0.000 0.334 287 F C -0.661 175.094 175.800 -0.075 0.000 1.107 287 F CA -1.147 56.752 58.000 -0.168 0.000 0.991 287 F CB 0.769 39.725 39.000 -0.074 0.000 1.400 287 F HN 0.516 nan 8.300 nan 0.000 0.503 288 D N -1.086 119.341 120.400 0.045 0.000 2.621 288 D HA 0.227 4.867 4.640 0.000 0.000 0.255 288 D C 0.163 176.563 176.300 0.166 0.000 1.122 288 D CA -0.519 53.526 54.000 0.074 0.000 1.096 288 D CB 0.757 41.533 40.800 -0.041 0.000 1.282 288 D HN 0.777 nan 8.370 nan 0.000 0.619 289 E N -0.992 119.211 120.200 0.005 0.000 2.478 289 E HA -0.014 4.337 4.350 0.000 0.000 0.198 289 E C 0.378 176.798 176.600 -0.300 0.000 1.046 289 E CA 0.604 56.929 56.400 -0.126 0.000 0.870 289 E CB -0.540 29.149 29.700 -0.018 0.000 0.818 289 E HN 0.294 nan 8.360 nan 0.000 0.527 290 F N 0.790 120.804 119.950 0.108 0.000 2.660 290 F HA 0.402 4.929 4.527 0.000 0.000 0.302 290 F C 1.489 177.309 175.800 0.034 0.000 1.103 290 F CA -0.413 57.619 58.000 0.054 0.000 1.340 290 F CB 0.249 39.289 39.000 0.066 0.000 1.048 290 F HN 0.104 nan 8.300 nan 0.000 0.551 291 G N 1.246 110.147 108.800 0.168 0.000 2.249 291 G HA2 -0.351 3.610 3.960 0.000 0.000 0.273 291 G HA3 -0.351 3.610 3.960 0.000 0.000 0.273 291 G C -0.104 174.857 174.900 0.101 0.000 1.036 291 G CA -0.086 45.070 45.100 0.093 0.000 0.824 291 G HN 0.487 nan 8.290 nan 0.000 0.504 292 N N -0.007 118.790 118.700 0.161 0.000 2.426 292 N HA 0.480 5.220 4.740 0.000 0.000 0.275 292 N C 0.595 176.156 175.510 0.086 0.000 1.019 292 N CA -1.044 52.071 53.050 0.108 0.000 0.941 292 N CB 0.842 39.404 38.487 0.127 0.000 1.123 292 N HN 0.075 nan 8.380 nan 0.000 0.486 293 I N 3.681 124.276 120.570 0.043 0.000 2.587 293 I HA -0.053 4.117 4.170 0.000 0.000 0.284 293 I C 1.056 177.158 176.117 -0.025 0.000 1.134 293 I CA 0.544 61.857 61.300 0.022 0.000 1.410 293 I CB 0.236 38.239 38.000 0.005 0.000 1.392 293 I HN 0.664 nan 8.210 nan 0.000 0.545 294 L N 4.433 125.600 121.223 -0.094 0.000 2.425 294 L HA 0.265 4.605 4.340 0.000 0.000 0.215 294 L C 0.622 177.438 176.870 -0.091 0.000 1.065 294 L CA 0.391 55.151 54.840 -0.132 0.000 0.842 294 L CB 0.225 42.116 42.059 -0.281 0.000 1.033 294 L HN 0.606 nan 8.230 nan 0.000 0.474 295 E N -0.883 119.244 120.200 -0.120 0.000 2.390 295 E HA 0.520 4.871 4.350 0.000 0.000 0.280 295 E C -1.708 174.892 176.600 -0.000 0.000 0.992 295 E CA -0.416 55.959 56.400 -0.041 0.000 0.790 295 E CB 2.837 32.503 29.700 -0.058 0.000 1.248 295 E HN -0.275 nan 8.360 nan 0.000 0.447 296 V N 4.217 124.170 119.914 0.064 0.000 2.524 296 V HA 0.431 4.551 4.120 0.000 0.000 0.297 296 V C -0.960 175.164 176.094 0.051 0.000 1.035 296 V CA -0.751 61.606 62.300 0.094 0.000 0.867 296 V CB 1.551 33.418 31.823 0.072 0.000 1.004 296 V HN 0.550 nan 8.190 nan 0.000 0.426 297 I N 5.512 126.111 120.570 0.048 0.000 2.405 297 I HA 0.401 4.572 4.170 0.000 0.000 0.280 297 I C -2.580 173.513 176.117 -0.039 0.000 1.027 297 I CA -2.519 58.726 61.300 -0.091 0.000 1.161 297 I CB 1.389 39.230 38.000 -0.264 0.000 1.300 297 I HN 0.325 nan 8.210 nan 0.000 0.463 298 P HA 0.084 nan 4.420 nan 0.000 0.262 298 P C 0.039 177.300 177.300 -0.066 0.000 1.182 298 P CA 0.111 63.201 63.100 -0.016 0.000 0.761 298 P CB 0.594 32.300 31.700 0.011 0.000 0.795 299 L N 5.959 127.115 121.223 -0.110 0.000 2.426 299 L HA 0.232 4.572 4.340 0.000 0.000 0.271 299 L C -1.723 175.131 176.870 -0.027 0.000 1.169 299 L CA -1.581 53.165 54.840 -0.155 0.000 0.836 299 L CB 0.162 42.050 42.059 -0.285 0.000 1.112 299 L HN 0.275 nan 8.230 nan 0.000 0.465 300 P HA 0.346 nan 4.420 nan 0.000 0.280 300 P C -2.634 174.717 177.300 0.085 0.000 1.272 300 P CA -1.904 61.226 63.100 0.049 0.000 0.819 300 P CB -0.103 31.621 31.700 0.041 0.000 1.122 301 P HA 0.085 nan 4.420 nan 0.000 0.269 301 P C -2.045 175.165 177.300 -0.150 0.000 1.215 301 P CA -1.148 61.918 63.100 -0.057 0.000 0.780 301 P CB -0.708 30.956 31.700 -0.059 0.000 0.898 302 P HA 0.199 nan 4.420 nan 0.000 0.249 302 P C 0.070 177.027 177.300 -0.572 0.000 1.583 302 P CA 0.138 62.902 63.100 -0.560 0.000 0.988 302 P CB -0.397 30.807 31.700 -0.827 0.000 1.530 303 F N -0.063 119.820 119.950 -0.112 0.000 2.721 303 F HA 0.352 4.879 4.527 0.000 0.000 0.301 303 F C 1.543 177.341 175.800 -0.004 0.000 1.096 303 F CA -0.516 57.468 58.000 -0.027 0.000 1.308 303 F CB -0.587 38.332 39.000 -0.135 0.000 1.086 303 F HN -0.112 nan 8.300 nan 0.000 0.587 304 A N 0.676 123.565 122.820 0.115 0.000 2.567 304 A HA 0.349 4.670 4.320 0.000 0.000 0.240 304 A C 1.670 179.295 177.584 0.069 0.000 1.053 304 A CA 0.858 52.935 52.037 0.067 0.000 0.755 304 A CB -0.836 18.185 19.000 0.034 0.000 0.978 304 A HN 1.007 nan 8.150 nan 0.000 0.507 305 G N 1.613 110.445 108.800 0.052 0.000 2.168 305 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 305 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 305 G C 0.022 174.934 174.900 0.020 0.000 0.977 305 G CA 0.874 45.991 45.100 0.028 0.000 0.659 305 G HN 0.929 nan 8.290 nan 0.000 0.533 306 E N -0.652 119.596 120.200 0.079 0.000 2.263 306 E HA 0.555 4.905 4.350 0.000 0.000 0.264 306 E C -0.223 176.483 176.600 0.177 0.000 0.923 306 E CA -1.056 55.397 56.400 0.088 0.000 0.802 306 E CB 0.944 30.748 29.700 0.172 0.000 1.228 306 E HN 0.486 nan 8.360 nan 0.000 0.417 307 H N 0.732 119.949 119.070 0.245 0.000 2.790 307 H HA 0.202 4.758 4.556 0.000 0.000 0.358 307 H C -0.388 175.314 175.328 0.625 0.000 1.103 307 H CA 0.430 56.725 56.048 0.413 0.000 1.426 307 H CB 0.232 30.222 29.762 0.380 0.000 1.424 307 H HN 0.341 nan 8.280 nan 0.000 0.599 308 F N -0.932 119.280 119.950 0.438 0.000 2.706 308 F HA 0.524 5.052 4.527 0.000 0.000 0.328 308 F C 0.334 176.331 175.800 0.327 0.000 1.123 308 F CA -0.958 57.270 58.000 0.379 0.000 0.978 308 F CB 1.480 40.639 39.000 0.266 0.000 1.404 308 F HN 0.262 nan 8.300 nan 0.000 0.497 309 E N -0.233 120.056 120.200 0.150 0.000 2.228 309 E HA 0.092 4.442 4.350 0.000 0.000 0.197 309 E C -0.585 175.972 176.600 -0.072 0.000 0.909 309 E CA 0.653 57.092 56.400 0.066 0.000 0.911 309 E CB 0.412 30.217 29.700 0.176 0.000 0.887 309 E HN 0.746 nan 8.360 nan 0.000 0.481 310 Q N -0.229 119.603 119.800 0.054 0.000 2.522 310 Q HA 0.563 4.903 4.340 0.000 0.000 0.285 310 Q C -1.322 174.878 176.000 0.334 0.000 0.982 310 Q CA -0.632 55.243 55.803 0.120 0.000 0.805 310 Q CB 1.815 30.639 28.738 0.143 0.000 1.457 310 Q HN 0.081 nan 8.270 nan 0.000 0.394 311 I N 1.157 121.904 120.570 0.296 0.000 2.466 311 I HA 0.478 4.648 4.170 0.000 0.000 0.289 311 I C -1.720 174.452 176.117 0.093 0.000 1.026 311 I CA -0.408 60.999 61.300 0.177 0.000 1.078 311 I CB 1.927 39.997 38.000 0.117 0.000 1.249 311 I HN 0.823 nan 8.210 nan 0.000 0.429 312 Q N 6.753 126.592 119.800 0.065 0.000 2.285 312 Q HA 0.312 4.653 4.340 0.000 0.000 0.269 312 Q C -1.480 174.563 176.000 0.071 0.000 1.030 312 Q CA -0.678 55.200 55.803 0.125 0.000 0.788 312 Q CB 2.144 31.040 28.738 0.265 0.000 1.266 312 Q HN 0.744 nan 8.270 nan 0.000 0.438 313 E N 2.898 123.122 120.200 0.041 0.000 2.227 313 E HA 0.207 4.558 4.350 0.000 0.000 0.282 313 E C -1.579 175.077 176.600 0.093 0.000 1.015 313 E CA -0.197 56.224 56.400 0.035 0.000 0.823 313 E CB 0.809 30.575 29.700 0.110 0.000 1.081 313 E HN 0.604 nan 8.360 nan 0.000 0.396 314 H N 3.179 122.216 119.070 -0.054 0.000 2.954 314 H HA 0.121 4.677 4.556 0.000 0.000 0.361 314 H C -0.979 174.254 175.328 -0.158 0.000 1.122 314 H CA -0.500 55.395 56.048 -0.254 0.000 1.217 314 H CB 0.966 30.253 29.762 -0.792 0.000 1.776 314 H HN 0.528 nan 8.280 nan 0.000 0.533 315 D N 4.020 124.120 120.400 -0.499 0.000 2.713 315 D HA -0.180 4.460 4.640 0.000 0.000 0.231 315 D C 1.055 177.307 176.300 -0.080 0.000 1.173 315 D CA 2.107 55.959 54.000 -0.247 0.000 0.628 315 D CB -1.190 39.530 40.800 -0.133 0.000 1.033 315 D HN 1.128 nan 8.370 nan 0.000 0.419 316 G N -1.006 107.756 108.800 -0.062 0.000 2.179 316 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 316 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 316 G C 0.243 175.130 174.900 -0.022 0.000 1.010 316 G CA 0.599 45.688 45.100 -0.018 0.000 0.736 316 G HN 0.510 nan 8.290 nan 0.000 0.513 317 L N -0.775 120.433 121.223 -0.026 0.000 2.362 317 L HA 0.687 5.027 4.340 0.000 0.000 0.271 317 L C 0.272 177.055 176.870 -0.145 0.000 1.002 317 L CA -1.147 53.622 54.840 -0.118 0.000 0.818 317 L CB 2.028 43.985 42.059 -0.170 0.000 1.298 317 L HN -0.000 nan 8.230 nan 0.000 0.420 318 L N 2.894 123.953 121.223 -0.274 0.000 2.277 318 L HA 0.413 4.753 4.340 0.000 0.000 0.284 318 L C -1.037 175.622 176.870 -0.352 0.000 1.028 318 L CA -0.375 54.282 54.840 -0.306 0.000 0.835 318 L CB 0.570 42.370 42.059 -0.430 0.000 1.215 318 L HN 0.400 nan 8.230 nan 0.000 0.425 319 Y N 3.681 123.803 120.300 -0.298 0.000 2.316 319 Y HA 0.381 4.932 4.550 0.000 0.000 0.331 319 Y C 0.111 175.886 175.900 -0.208 0.000 1.083 319 Y CA -0.290 57.561 58.100 -0.416 0.000 1.206 319 Y CB 1.196 39.226 38.460 -0.717 0.000 1.195 319 Y HN 0.378 nan 8.280 nan 0.000 0.497 320 I N 2.907 123.443 120.570 -0.057 0.000 2.354 320 I HA 0.432 4.603 4.170 0.000 0.000 0.292 320 I C 0.483 176.826 176.117 0.376 0.000 0.989 320 I CA -0.131 61.188 61.300 0.031 0.000 1.188 320 I CB 1.607 39.279 38.000 -0.546 0.000 1.342 320 I HN 0.697 nan 8.210 nan 0.000 0.457 321 G N 3.258 112.323 108.800 0.442 0.000 2.343 321 G HA2 0.600 4.561 3.960 0.000 0.000 0.319 321 G HA3 0.600 4.561 3.960 0.000 0.000 0.319 321 G C -0.739 174.328 174.900 0.280 0.000 1.126 321 G CA -0.271 44.977 45.100 0.248 0.000 0.889 321 G HN 0.479 nan 8.290 nan 0.000 0.457 322 T N 1.452 116.158 114.554 0.253 0.000 2.906 322 T HA 0.431 4.781 4.350 0.000 0.000 0.295 322 T C 0.769 175.496 174.700 0.046 0.000 1.075 322 T CA -0.664 61.634 62.100 0.330 0.000 1.005 322 T CB 1.333 70.565 68.868 0.606 0.000 1.136 322 T HN 0.228 nan 8.240 nan 0.000 0.498 323 L N 2.322 123.446 121.223 -0.165 0.000 2.640 323 L HA 0.353 4.693 4.340 0.000 0.000 0.230 323 L C 0.061 176.450 176.870 -0.802 0.000 1.123 323 L CA 0.255 54.736 54.840 -0.598 0.000 0.900 323 L CB 0.025 41.557 42.059 -0.878 0.000 1.146 323 L HN 0.604 nan 8.230 nan 0.000 0.484 324 F N -1.953 117.997 119.950 -0.000 0.000 2.775 324 F HA 0.329 4.856 4.527 0.000 0.000 0.313 324 F C 0.609 176.028 175.800 -0.634 0.000 1.121 324 F CA -0.481 57.432 58.000 -0.145 0.000 1.206 324 F CB 0.173 39.102 39.000 -0.117 0.000 1.052 324 F HN -0.018 nan 8.300 nan 0.000 0.524 325 H N -1.538 117.403 119.070 -0.216 0.000 2.985 325 H HA 0.476 5.032 4.556 0.000 0.000 0.360 325 H C 0.558 175.395 175.328 -0.819 0.000 1.221 325 H CA -0.519 55.347 56.048 -0.303 0.000 1.121 325 H CB 1.810 31.497 29.762 -0.126 0.000 1.854 325 H HN -0.028 nan 8.280 nan 0.000 0.551 326 G N 0.329 108.961 108.800 -0.280 0.000 3.434 326 G HA2 0.180 4.140 3.960 0.000 0.000 0.258 326 G HA3 0.180 4.140 3.960 0.000 0.000 0.258 326 G C -0.362 174.514 174.900 -0.039 0.000 1.128 326 G CA -0.009 44.981 45.100 -0.184 0.000 0.792 326 G HN 0.266 nan 8.290 nan 0.000 0.539 327 S N -0.584 115.117 115.700 0.002 0.000 2.536 327 S HA 0.469 4.939 4.470 0.000 0.000 0.287 327 S C -0.303 174.375 174.600 0.130 0.000 1.101 327 S CA -0.472 57.761 58.200 0.055 0.000 0.950 327 S CB 2.557 65.782 63.200 0.041 0.000 1.056 327 S HN -0.014 nan 8.310 nan 0.000 0.481 328 V N 2.492 122.506 119.914 0.166 0.000 2.508 328 V HA 0.457 4.577 4.120 0.000 0.000 0.281 328 V C 0.913 177.083 176.094 0.126 0.000 1.041 328 V CA -0.087 62.341 62.300 0.213 0.000 1.016 328 V CB 0.681 32.641 31.823 0.229 0.000 0.984 328 V HN 0.964 nan 8.190 nan 0.000 0.478 329 G N 5.416 114.322 108.800 0.177 0.000 2.370 329 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 329 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 329 G C -0.860 173.936 174.900 -0.174 0.000 1.162 329 G CA -0.473 44.697 45.100 0.116 0.000 0.922 329 G HN 0.600 nan 8.290 nan 0.000 0.454 330 I N 1.506 121.911 120.570 -0.276 0.000 2.493 330 I HA 0.457 4.627 4.170 0.000 0.000 0.298 330 I C -0.133 175.803 176.117 -0.302 0.000 0.998 330 I CA -0.683 60.330 61.300 -0.478 0.000 1.137 330 I CB 2.108 39.713 38.000 -0.658 0.000 1.310 330 I HN 0.144 nan 8.210 nan 0.000 0.445 331 L N 5.510 126.549 121.223 -0.307 0.000 2.342 331 L HA 0.739 5.079 4.340 0.000 0.000 0.271 331 L C -0.935 175.846 176.870 -0.148 0.000 1.008 331 L CA -1.097 53.626 54.840 -0.195 0.000 0.818 331 L CB 2.030 43.969 42.059 -0.199 0.000 1.296 331 L HN 0.233 nan 8.230 nan 0.000 0.427 332 V N 1.020 120.894 119.914 -0.066 0.000 2.604 332 V HA 0.501 4.621 4.120 0.000 0.000 0.305 332 V C -1.074 175.071 176.094 0.085 0.000 1.043 332 V CA -0.737 61.556 62.300 -0.011 0.000 0.888 332 V CB 1.792 33.597 31.823 -0.030 0.000 0.995 332 V HN 0.610 nan 8.190 nan 0.000 0.429 333 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 333 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758