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 2iuc_1_A DATA FIRST_RESID 32 DATA SEQUENCE KTPKNVILLI SDGAGLSQIS STFYFKEGTP NYTQFKNIGL IKTSSSREDV DATA SEQUENCE TDSASGATAF SCGIKTYNAA IGVADDSTAV KSIVEIAALN NIKTGVVATS DATA SEQUENCE SITHATPASF YAHALNRGLE EEIAMDMTES DLDFFAGGGL NYFTSRKDKK DATA SEQUENCE DVLAILKGNQ FTINTTGLTD FSSIASNRKM GFLLADEAMP TMESGRGNFL DATA SEQUENCE SAATDLAIQF LSKDNSAFFI MSEGSQIDWG GHANNASYLI SEINDFDDAI DATA SEQUENCE GTALAFAKKD GNTLVIVTSD HETGGFTLAA KKNKRXXXXE YSDYTSIGPS DATA SEQUENCE FSTGGHSATL IPVFAYGPGS EEFIGIYENN EIFHKILKVT KWNQ 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.564 176.600 -0.060 0.000 0.988 32 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 32 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 33 T N 4.512 119.028 114.554 -0.063 0.000 2.821 33 T HA 0.479 4.821 4.350 -0.014 0.000 0.307 33 T C -2.870 171.780 174.700 -0.082 0.000 1.034 33 T CA -1.471 60.583 62.100 -0.077 0.000 0.953 33 T CB 1.808 70.640 68.868 -0.060 0.000 0.968 33 T HN 0.279 nan 8.240 nan 0.000 0.462 34 P HA 0.246 nan 4.420 nan 0.000 0.279 34 P C 0.570 177.817 177.300 -0.089 0.000 1.239 34 P CA -0.522 62.517 63.100 -0.101 0.000 0.789 34 P CB 1.649 33.276 31.700 -0.121 0.000 0.933 35 K N 2.611 122.986 120.400 -0.042 0.000 2.076 35 K HA 0.005 4.317 4.320 -0.014 0.000 0.204 35 K C 0.402 177.032 176.600 0.050 0.000 1.051 35 K CA 0.847 57.150 56.287 0.027 0.000 0.949 35 K CB 0.163 32.670 32.500 0.012 0.000 0.726 35 K HN 0.445 nan 8.250 nan 0.000 0.443 36 N N 0.253 118.885 118.700 -0.113 0.000 2.335 36 N HA 0.264 4.996 4.740 -0.014 0.000 0.304 36 N C -1.514 173.907 175.510 -0.148 0.000 1.135 36 N CA -0.557 52.295 53.050 -0.331 0.000 0.817 36 N CB 2.479 40.376 38.487 -0.983 0.000 1.294 36 N HN -0.198 nan 8.380 nan 0.000 0.497 37 V N 1.883 121.789 119.914 -0.013 0.000 2.577 37 V HA 0.495 4.607 4.120 -0.014 0.000 0.303 37 V C -0.284 175.821 176.094 0.018 0.000 1.042 37 V CA -0.652 61.695 62.300 0.078 0.000 0.872 37 V CB 1.826 33.809 31.823 0.267 0.000 0.998 37 V HN 0.522 nan 8.190 nan 0.000 0.423 38 I N 5.594 126.159 120.570 -0.008 0.000 2.382 38 I HA 0.427 4.588 4.170 -0.014 0.000 0.286 38 I C -0.873 175.164 176.117 -0.132 0.000 1.002 38 I CA -0.664 60.581 61.300 -0.091 0.000 1.135 38 I CB 1.782 39.787 38.000 0.008 0.000 1.288 38 I HN 0.396 nan 8.210 nan 0.000 0.448 39 L N 8.472 129.545 121.223 -0.250 0.000 2.280 39 L HA 0.544 4.876 4.340 -0.014 0.000 0.287 39 L C -1.051 175.757 176.870 -0.103 0.000 1.023 39 L CA -0.099 54.662 54.840 -0.132 0.000 0.819 39 L CB 0.922 42.956 42.059 -0.042 0.000 1.212 39 L HN 0.440 nan 8.230 nan 0.000 0.420 40 L N 6.814 128.032 121.223 -0.009 0.000 2.287 40 L HA 0.541 4.872 4.340 -0.014 0.000 0.287 40 L C -0.603 176.448 176.870 0.301 0.000 1.022 40 L CA -0.375 54.537 54.840 0.121 0.000 0.814 40 L CB 1.457 43.501 42.059 -0.027 0.000 1.217 40 L HN 0.544 nan 8.230 nan 0.000 0.420 41 I N 2.578 123.323 120.570 0.290 0.000 2.389 41 I HA 0.234 4.395 4.170 -0.014 0.000 0.288 41 I C -0.075 175.961 176.117 -0.136 0.000 0.999 41 I CA -0.345 61.032 61.300 0.129 0.000 1.129 41 I CB 2.078 40.179 38.000 0.169 0.000 1.288 41 I HN 0.573 nan 8.210 nan 0.000 0.444 42 S N 3.669 119.057 115.700 -0.520 0.000 2.404 42 S HA 0.246 4.708 4.470 -0.014 0.000 0.309 42 S C -0.332 173.999 174.600 -0.448 0.000 1.076 42 S CA -0.886 56.719 58.200 -0.991 0.000 1.095 42 S CB 0.922 63.318 63.200 -1.339 0.000 0.972 42 S HN 0.526 nan 8.310 nan 0.000 0.484 43 D N 2.839 123.029 120.400 -0.350 0.000 2.401 43 D HA 0.270 4.902 4.640 -0.014 0.000 0.254 43 D C 1.378 177.475 176.300 -0.339 0.000 1.192 43 D CA 1.677 55.512 54.000 -0.276 0.000 0.885 43 D CB 0.443 41.150 40.800 -0.156 0.000 1.147 43 D HN 1.053 nan 8.370 nan 0.000 0.478 44 G N 2.820 111.316 108.800 -0.507 0.000 2.143 44 G HA2 -0.168 3.783 3.960 -0.014 0.000 0.249 44 G HA3 -0.168 3.783 3.960 -0.014 0.000 0.249 44 G C 0.264 175.016 174.900 -0.248 0.000 0.981 44 G CA 0.261 45.122 45.100 -0.398 0.000 0.665 44 G HN 0.826 nan 8.290 nan 0.000 0.528 45 A N 0.375 123.047 122.820 -0.246 0.000 2.280 45 A HA 0.809 5.121 4.320 -0.014 0.000 0.320 45 A C 0.971 178.507 177.584 -0.080 0.000 1.366 45 A CA 0.758 52.696 52.037 -0.166 0.000 0.938 45 A CB 0.573 19.462 19.000 -0.185 0.000 1.157 45 A HN 1.582 nan 8.150 nan 0.000 0.536 46 G N 0.382 109.164 108.800 -0.029 0.000 2.563 46 G HA2 0.398 4.349 3.960 -0.014 0.000 0.283 46 G HA3 0.398 4.349 3.960 -0.014 0.000 0.283 46 G C 0.849 175.766 174.900 0.030 0.000 1.309 46 G CA -0.430 44.678 45.100 0.014 0.000 1.022 46 G HN 0.749 nan 8.290 nan 0.000 0.501 47 L N 0.152 121.396 121.223 0.035 0.000 2.081 47 L HA -0.121 4.210 4.340 -0.014 0.000 0.212 47 L C 2.869 179.773 176.870 0.057 0.000 1.080 47 L CA 2.312 57.171 54.840 0.033 0.000 0.754 47 L CB -0.670 41.396 42.059 0.013 0.000 0.893 47 L HN 0.440 nan 8.230 nan 0.000 0.433 48 S N -1.130 114.630 115.700 0.099 0.000 2.383 48 S HA -0.207 4.255 4.470 -0.014 0.000 0.227 48 S C 1.824 176.641 174.600 0.362 0.000 1.026 48 S CA 1.278 59.590 58.200 0.187 0.000 0.981 48 S CB -0.143 63.160 63.200 0.171 0.000 0.818 48 S HN 0.527 nan 8.310 nan 0.000 0.472 49 Q N 0.942 120.874 119.800 0.220 0.000 2.046 49 Q HA 0.105 4.437 4.340 -0.014 0.000 0.200 49 Q C 2.086 178.109 176.000 0.038 0.000 0.975 49 Q CA 1.061 56.833 55.803 -0.051 0.000 0.836 49 Q CB -0.397 28.215 28.738 -0.211 0.000 0.896 49 Q HN 0.484 nan 8.270 nan 0.000 0.428 50 I N 0.125 120.703 120.570 0.013 0.000 2.113 50 I HA -0.391 3.770 4.170 -0.014 0.000 0.242 50 I C 2.062 178.253 176.117 0.124 0.000 1.064 50 I CA 1.406 62.652 61.300 -0.090 0.000 1.320 50 I CB -0.385 37.441 38.000 -0.290 0.000 1.028 50 I HN 0.128 nan 8.210 nan 0.000 0.406 51 S N 0.566 116.376 115.700 0.183 0.000 2.387 51 S HA -0.231 4.231 4.470 -0.014 0.000 0.230 51 S C 2.144 177.089 174.600 0.574 0.000 1.035 51 S CA 1.671 60.065 58.200 0.324 0.000 1.014 51 S CB -0.585 62.736 63.200 0.202 0.000 0.836 51 S HN 0.687 nan 8.310 nan 0.000 0.466 52 S N 2.181 118.199 115.700 0.530 0.000 2.402 52 S HA -0.211 4.250 4.470 -0.014 0.000 0.233 52 S C 2.033 176.975 174.600 0.569 0.000 1.030 52 S CA 1.753 60.351 58.200 0.663 0.000 1.003 52 S CB -1.473 62.036 63.200 0.514 0.000 0.813 52 S HN 0.751 nan 8.310 nan 0.000 0.477 53 T N -1.460 113.318 114.554 0.374 0.000 2.929 53 T HA 0.030 4.372 4.350 -0.014 0.000 0.271 53 T C 1.245 175.915 174.700 -0.051 0.000 1.085 53 T CA 0.763 62.961 62.100 0.164 0.000 1.125 53 T CB -0.813 68.111 68.868 0.092 0.000 0.874 53 T HN 0.399 nan 8.240 nan 0.000 0.494 54 F N -0.099 119.860 119.950 0.014 0.000 2.615 54 F HA 0.310 4.829 4.527 -0.014 0.000 0.297 54 F C 1.478 176.947 175.800 -0.552 0.000 1.124 54 F CA -0.185 57.661 58.000 -0.256 0.000 1.451 54 F CB -0.272 38.525 39.000 -0.338 0.000 1.103 54 F HN 0.206 nan 8.300 nan 0.000 0.569 55 Y N -3.614 116.736 120.300 0.082 0.000 2.526 55 Y HA 0.207 4.748 4.550 -0.014 0.000 0.265 55 Y C 1.015 176.618 175.900 -0.495 0.000 1.092 55 Y CA -0.005 57.943 58.100 -0.254 0.000 1.277 55 Y CB -0.017 38.191 38.460 -0.421 0.000 1.228 55 Y HN -0.132 nan 8.280 nan 0.000 0.507 56 F N 0.147 120.214 119.950 0.194 0.000 2.683 56 F HA 0.324 4.844 4.527 -0.013 0.000 0.306 56 F C 0.374 176.217 175.800 0.071 0.000 1.102 56 F CA -0.302 57.779 58.000 0.136 0.000 1.244 56 F CB 0.598 39.693 39.000 0.160 0.000 1.029 56 F HN -0.343 nan 8.300 nan 0.000 0.545 57 K N 1.505 121.976 120.400 0.120 0.000 2.378 57 K HA 0.580 4.892 4.320 -0.014 0.000 0.252 57 K C -0.125 176.470 176.600 -0.008 0.000 0.931 57 K CA -0.236 56.085 56.287 0.057 0.000 0.794 57 K CB 1.496 34.003 32.500 0.010 0.000 1.181 57 K HN 0.056 nan 8.250 nan 0.000 0.425 58 E N 1.380 121.576 120.200 -0.006 0.000 2.366 58 E HA 0.434 4.775 4.350 -0.014 0.000 0.266 58 E C 0.535 177.100 176.600 -0.058 0.000 1.015 58 E CA 0.238 56.622 56.400 -0.027 0.000 0.906 58 E CB 0.190 29.881 29.700 -0.014 0.000 0.979 58 E HN 1.003 nan 8.360 nan 0.000 0.443 59 G N 1.536 110.294 108.800 -0.070 0.000 2.728 59 G HA2 -0.030 3.922 3.960 -0.014 0.000 0.294 59 G HA3 -0.030 3.922 3.960 -0.014 0.000 0.294 59 G C 0.301 175.125 174.900 -0.128 0.000 1.342 59 G CA -0.315 44.733 45.100 -0.087 0.000 0.866 59 G HN 1.212 nan 8.290 nan 0.000 0.534 60 T N 3.339 117.812 114.554 -0.135 0.000 2.817 60 T HA 0.558 4.900 4.350 -0.014 0.000 0.293 60 T C -1.952 172.606 174.700 -0.237 0.000 0.964 60 T CA -0.265 61.728 62.100 -0.179 0.000 1.085 60 T CB 1.307 70.104 68.868 -0.119 0.000 0.921 60 T HN 0.569 nan 8.240 nan 0.000 0.502 61 P HA 0.138 nan 4.420 nan 0.000 0.266 61 P C 0.892 178.059 177.300 -0.221 0.000 1.195 61 P CA -0.325 62.562 63.100 -0.355 0.000 0.768 61 P CB 0.490 31.778 31.700 -0.687 0.000 0.838 62 N N 1.215 119.781 118.700 -0.223 0.000 2.348 62 N HA -0.178 4.554 4.740 -0.014 0.000 0.185 62 N C 1.475 176.859 175.510 -0.210 0.000 1.019 62 N CA 1.270 54.161 53.050 -0.264 0.000 0.880 62 N CB -0.463 37.822 38.487 -0.337 0.000 0.965 62 N HN 0.537 nan 8.380 nan 0.000 0.437 63 Y N 1.359 121.604 120.300 -0.093 0.000 2.228 63 Y HA -0.229 4.312 4.550 -0.014 0.000 0.285 63 Y C 2.792 178.801 175.900 0.181 0.000 1.178 63 Y CA 1.644 59.775 58.100 0.051 0.000 1.202 63 Y CB -0.914 37.542 38.460 -0.006 0.000 0.974 63 Y HN 0.221 nan 8.280 nan 0.000 0.527 64 T N -2.376 112.329 114.554 0.251 0.000 3.051 64 T HA -0.178 4.164 4.350 -0.014 0.000 0.269 64 T C 1.392 176.152 174.700 0.100 0.000 1.127 64 T CA 1.074 63.310 62.100 0.226 0.000 1.107 64 T CB -0.246 68.717 68.868 0.158 0.000 0.898 64 T HN 0.482 nan 8.240 nan 0.000 0.517 65 Q N -0.194 119.565 119.800 -0.068 0.000 2.369 65 Q HA 0.147 4.479 4.340 -0.014 0.000 0.206 65 Q C -0.247 175.635 176.000 -0.198 0.000 0.963 65 Q CA 0.419 56.073 55.803 -0.249 0.000 0.894 65 Q CB -0.106 28.318 28.738 -0.523 0.000 0.965 65 Q HN 0.584 nan 8.270 nan 0.000 0.475 66 F N 0.535 120.558 119.950 0.122 0.000 2.384 66 F HA 0.141 4.659 4.527 -0.014 0.000 0.338 66 F C 1.352 177.293 175.800 0.235 0.000 1.103 66 F CA -0.328 57.813 58.000 0.235 0.000 1.157 66 F CB 1.009 40.232 39.000 0.371 0.000 1.167 66 F HN -0.259 nan 8.300 nan 0.000 0.529 67 K N 0.570 121.226 120.400 0.428 0.000 2.306 67 K HA 0.142 4.454 4.320 -0.014 0.000 0.200 67 K C -0.142 176.611 176.600 0.255 0.000 1.083 67 K CA 0.334 56.790 56.287 0.282 0.000 0.959 67 K CB -0.044 32.573 32.500 0.196 0.000 0.994 67 K HN 0.436 nan 8.250 nan 0.000 0.492 68 N N 1.816 120.680 118.700 0.272 0.000 2.430 68 N HA 0.246 4.978 4.740 -0.014 0.000 0.265 68 N C -0.472 175.127 175.510 0.148 0.000 1.100 68 N CA 0.193 53.355 53.050 0.188 0.000 0.961 68 N CB 1.096 39.690 38.487 0.178 0.000 1.075 68 N HN 0.062 nan 8.380 nan 0.000 0.478 69 I N 0.525 121.132 120.570 0.061 0.000 2.619 69 I HA 0.526 4.688 4.170 -0.014 0.000 0.292 69 I C 0.626 176.701 176.117 -0.070 0.000 1.100 69 I CA -0.709 60.528 61.300 -0.105 0.000 1.043 69 I CB 2.395 40.312 38.000 -0.139 0.000 1.239 69 I HN 0.420 nan 8.210 nan 0.000 0.420 70 G N 5.286 114.006 108.800 -0.133 0.000 3.022 70 G HA2 0.890 4.842 3.960 -0.014 0.000 0.284 70 G HA3 0.890 4.842 3.960 -0.014 0.000 0.284 70 G C -1.619 173.145 174.900 -0.227 0.000 1.375 70 G CA -0.648 44.408 45.100 -0.073 0.000 0.902 70 G HN 0.402 nan 8.290 nan 0.000 0.538 71 L N 0.300 121.338 121.223 -0.308 0.000 2.455 71 L HA 0.552 4.884 4.340 -0.014 0.000 0.264 71 L C -0.611 175.978 176.870 -0.468 0.000 0.968 71 L CA -0.834 53.824 54.840 -0.304 0.000 0.827 71 L CB 2.331 44.279 42.059 -0.184 0.000 1.317 71 L HN 0.647 nan 8.230 nan 0.000 0.407 72 I N -0.730 119.650 120.570 -0.317 0.000 2.530 72 I HA 0.550 4.712 4.170 -0.014 0.000 0.297 72 I C -0.560 175.508 176.117 -0.082 0.000 1.011 72 I CA -0.805 60.343 61.300 -0.253 0.000 1.107 72 I CB 1.900 39.856 38.000 -0.073 0.000 1.285 72 I HN 0.543 nan 8.210 nan 0.000 0.436 73 K N 3.312 123.689 120.400 -0.038 0.000 2.258 73 K HA 0.303 4.614 4.320 -0.014 0.000 0.284 73 K C 0.633 177.257 176.600 0.040 0.000 1.051 73 K CA -0.128 56.164 56.287 0.009 0.000 0.923 73 K CB 1.045 33.554 32.500 0.014 0.000 1.046 73 K HN 0.911 nan 8.250 nan 0.000 0.474 74 T N -0.940 113.639 114.554 0.042 0.000 3.054 74 T HA 0.104 4.445 4.350 -0.014 0.000 0.255 74 T C 0.372 175.090 174.700 0.030 0.000 1.035 74 T CA -0.370 61.757 62.100 0.044 0.000 0.941 74 T CB 0.207 69.118 68.868 0.072 0.000 1.026 74 T HN 0.341 nan 8.240 nan 0.000 0.533 75 S N 3.148 118.866 115.700 0.031 0.000 2.554 75 S HA 0.301 4.762 4.470 -0.014 0.000 0.290 75 S C 0.902 175.509 174.600 0.011 0.000 1.309 75 S CA -0.181 58.034 58.200 0.025 0.000 1.047 75 S CB 0.558 63.773 63.200 0.025 0.000 0.828 75 S HN 0.842 nan 8.310 nan 0.000 0.509 76 S N 1.383 117.089 115.700 0.010 0.000 2.666 76 S HA 0.288 4.749 4.470 -0.014 0.000 0.279 76 S C 1.471 176.079 174.600 0.013 0.000 1.149 76 S CA -0.115 58.084 58.200 -0.001 0.000 1.020 76 S CB 0.533 63.734 63.200 0.003 0.000 1.127 76 S HN 0.764 nan 8.310 nan 0.000 0.537 77 S N 0.066 115.777 115.700 0.019 0.000 2.474 77 S HA 0.054 4.516 4.470 -0.014 0.000 0.235 77 S C 1.366 175.991 174.600 0.040 0.000 0.997 77 S CA 0.284 58.503 58.200 0.031 0.000 0.949 77 S CB -0.509 62.717 63.200 0.043 0.000 0.766 77 S HN 0.755 nan 8.310 nan 0.000 0.517 78 R N -0.111 120.417 120.500 0.048 0.000 2.556 78 R HA 0.364 4.696 4.340 -0.014 0.000 0.276 78 R C -0.697 175.622 176.300 0.031 0.000 0.931 78 R CA 0.076 56.201 56.100 0.042 0.000 1.061 78 R CB 0.644 30.979 30.300 0.058 0.000 1.432 78 R HN 0.327 nan 8.270 nan 0.000 0.547 79 E N 0.177 120.395 120.200 0.031 0.000 2.272 79 E HA 0.161 4.503 4.350 -0.014 0.000 0.269 79 E C -0.677 175.938 176.600 0.024 0.000 0.877 79 E CA -0.437 55.979 56.400 0.025 0.000 0.755 79 E CB 1.905 31.622 29.700 0.027 0.000 1.192 79 E HN -0.160 nan 8.360 nan 0.000 0.422 80 D N 0.632 121.045 120.400 0.022 0.000 2.117 80 D HA -0.062 4.570 4.640 -0.014 0.000 0.197 80 D C 0.302 176.621 176.300 0.032 0.000 0.987 80 D CA 1.051 55.066 54.000 0.025 0.000 0.829 80 D CB 0.315 41.129 40.800 0.023 0.000 0.961 80 D HN 0.138 nan 8.370 nan 0.000 0.460 81 V N 1.100 121.033 119.914 0.032 0.000 2.383 81 V HA 0.187 4.298 4.120 -0.014 0.000 0.275 81 V C 0.645 176.764 176.094 0.042 0.000 1.036 81 V CA -0.508 61.818 62.300 0.043 0.000 0.889 81 V CB 1.383 33.231 31.823 0.043 0.000 0.985 81 V HN -0.049 nan 8.190 nan 0.000 0.459 82 T N 3.580 118.165 114.554 0.051 0.000 2.849 82 T HA 0.297 4.639 4.350 -0.014 0.000 0.284 82 T C -0.199 174.550 174.700 0.082 0.000 1.004 82 T CA -0.570 61.559 62.100 0.048 0.000 1.021 82 T CB 0.906 69.802 68.868 0.045 0.000 1.013 82 T HN 0.977 nan 8.240 nan 0.000 0.527 83 D N 0.989 121.441 120.400 0.086 0.000 2.549 83 D HA 0.331 4.963 4.640 -0.014 0.000 0.270 83 D C 0.986 177.391 176.300 0.174 0.000 1.181 83 D CA -0.604 53.499 54.000 0.172 0.000 1.070 83 D CB 0.588 41.450 40.800 0.104 0.000 1.154 83 D HN 0.396 nan 8.370 nan 0.000 0.602 84 S N -0.783 115.079 115.700 0.269 0.000 2.423 84 S HA -0.003 4.458 4.470 -0.014 0.000 0.231 84 S C 1.824 176.483 174.600 0.097 0.000 1.014 84 S CA 0.940 59.288 58.200 0.247 0.000 0.965 84 S CB -0.400 62.986 63.200 0.309 0.000 0.785 84 S HN 0.629 nan 8.310 nan 0.000 0.495 85 A N 2.071 124.914 122.820 0.038 0.000 1.855 85 A HA -0.094 4.218 4.320 -0.014 0.000 0.215 85 A C 2.369 179.884 177.584 -0.114 0.000 1.191 85 A CA 1.941 53.947 52.037 -0.052 0.000 0.613 85 A CB -1.010 17.942 19.000 -0.080 0.000 0.829 85 A HN 0.603 nan 8.150 nan 0.000 0.442 86 S N -0.378 115.255 115.700 -0.112 0.000 2.406 86 S HA 0.054 4.516 4.470 -0.014 0.000 0.228 86 S C 2.032 176.522 174.600 -0.183 0.000 1.020 86 S CA 1.105 59.208 58.200 -0.163 0.000 0.965 86 S CB -1.089 62.032 63.200 -0.131 0.000 0.798 86 S HN 0.699 nan 8.310 nan 0.000 0.488 87 G N 1.891 110.603 108.800 -0.146 0.000 2.459 87 G HA2 -0.030 3.922 3.960 -0.014 0.000 0.217 87 G HA3 -0.030 3.922 3.960 -0.014 0.000 0.217 87 G C 1.642 176.230 174.900 -0.520 0.000 1.183 87 G CA 0.984 45.924 45.100 -0.268 0.000 0.776 87 G HN 0.766 nan 8.290 nan 0.000 0.552 88 A N -0.314 122.362 122.820 -0.239 0.000 1.930 88 A HA 0.117 4.428 4.320 -0.014 0.000 0.215 88 A C 2.487 179.930 177.584 -0.234 0.000 1.176 88 A CA 2.157 54.127 52.037 -0.112 0.000 0.632 88 A CB -0.654 18.429 19.000 0.138 0.000 0.819 88 A HN 0.275 nan 8.150 nan 0.000 0.445 89 T N 0.401 114.800 114.554 -0.259 0.000 2.833 89 T HA -0.002 4.340 4.350 -0.014 0.000 0.269 89 T C 2.153 176.697 174.700 -0.260 0.000 1.054 89 T CA 1.279 63.209 62.100 -0.284 0.000 1.135 89 T CB -0.338 68.375 68.868 -0.258 0.000 0.869 89 T HN 0.568 nan 8.240 nan 0.000 0.466 90 A N 0.810 123.466 122.820 -0.274 0.000 1.940 90 A HA -0.026 4.286 4.320 -0.014 0.000 0.219 90 A C 1.977 179.566 177.584 0.008 0.000 1.176 90 A CA 1.321 53.245 52.037 -0.189 0.000 0.631 90 A CB -0.928 17.936 19.000 -0.227 0.000 0.814 90 A HN 0.605 nan 8.150 nan 0.000 0.446 91 F N 0.544 120.538 119.950 0.073 0.000 2.187 91 F HA -0.129 4.390 4.527 -0.014 0.000 0.295 91 F C 2.980 178.884 175.800 0.174 0.000 1.091 91 F CA 0.944 59.071 58.000 0.211 0.000 1.308 91 F CB -0.186 39.026 39.000 0.354 0.000 1.030 91 F HN 0.364 nan 8.300 nan 0.000 0.487 92 S N -1.213 114.471 115.700 -0.027 0.000 2.428 92 S HA -0.117 4.345 4.470 -0.014 0.000 0.230 92 S C 1.419 175.996 174.600 -0.039 0.000 1.014 92 S CA 1.033 59.038 58.200 -0.325 0.000 0.957 92 S CB -0.713 61.782 63.200 -1.175 0.000 0.784 92 S HN 0.410 nan 8.310 nan 0.000 0.499 93 C N -0.076 119.023 119.300 -0.335 0.000 3.757 93 C HA 0.700 5.151 4.460 -0.014 0.000 0.358 93 C C 1.768 175.921 174.990 -1.396 0.000 1.484 93 C CA -0.472 58.077 59.018 -0.782 0.000 1.862 93 C CB -0.177 27.332 27.740 -0.386 0.000 2.654 93 C HN 0.779 nan 8.230 nan 0.000 0.699 94 G N 2.101 110.356 108.800 -0.908 0.000 2.147 94 G HA2 -0.186 3.765 3.960 -0.014 0.000 0.244 94 G HA3 -0.186 3.765 3.960 -0.014 0.000 0.244 94 G C -0.127 174.704 174.900 -0.114 0.000 1.005 94 G CA 0.697 45.456 45.100 -0.569 0.000 0.713 94 G HN 0.759 nan 8.290 nan 0.000 0.515 95 I N -2.733 117.733 120.570 -0.173 0.000 2.785 95 I HA 0.773 4.935 4.170 -0.014 0.000 0.302 95 I C -0.469 175.608 176.117 -0.068 0.000 1.069 95 I CA -2.150 59.106 61.300 -0.074 0.000 1.045 95 I CB 1.620 39.564 38.000 -0.094 0.000 1.236 95 I HN -0.150 nan 8.210 nan 0.000 0.429 96 K N 3.245 123.625 120.400 -0.033 0.000 2.276 96 K HA 0.435 4.747 4.320 -0.014 0.000 0.283 96 K C -0.077 176.489 176.600 -0.057 0.000 1.044 96 K CA -0.039 56.225 56.287 -0.039 0.000 0.944 96 K CB 1.141 33.638 32.500 -0.005 0.000 1.012 96 K HN 0.900 nan 8.250 nan 0.000 0.472 97 T N 1.366 115.864 114.554 -0.094 0.000 2.716 97 T HA 0.483 4.824 4.350 -0.014 0.000 0.286 97 T C -1.227 173.409 174.700 -0.108 0.000 1.052 97 T CA -0.748 61.275 62.100 -0.129 0.000 1.024 97 T CB 0.437 69.148 68.868 -0.262 0.000 1.349 97 T HN 0.397 nan 8.240 nan 0.000 0.525 98 Y N 0.982 121.261 120.300 -0.034 0.000 2.304 98 Y HA 0.611 5.152 4.550 -0.015 0.000 0.327 98 Y C 0.507 176.388 175.900 -0.032 0.000 1.209 98 Y CA -1.440 56.642 58.100 -0.029 0.000 1.299 98 Y CB -0.225 38.219 38.460 -0.027 0.000 1.249 98 Y HN 0.378 nan 8.280 nan 0.000 0.519 99 N N 1.600 120.370 118.700 0.116 0.000 2.356 99 N HA 0.198 4.929 4.740 -0.014 0.000 0.252 99 N C 0.784 176.365 175.510 0.119 0.000 1.241 99 N CA 1.518 54.605 53.050 0.061 0.000 0.861 99 N CB 0.659 39.182 38.487 0.060 0.000 1.075 99 N HN 1.050 nan 8.380 nan 0.000 0.461 100 A N -0.217 122.613 122.820 0.016 0.000 3.797 100 A HA -0.185 4.127 4.320 -0.014 0.000 0.251 100 A C 0.680 178.219 177.584 -0.075 0.000 0.963 100 A CA 0.779 52.823 52.037 0.012 0.000 1.494 100 A CB -2.075 16.982 19.000 0.096 0.000 0.978 100 A HN 1.073 nan 8.150 nan 0.000 0.821 101 A N 0.510 123.132 122.820 -0.331 0.000 2.477 101 A HA 0.500 4.811 4.320 -0.014 0.000 0.246 101 A C 0.228 177.636 177.584 -0.293 0.000 1.078 101 A CA 0.733 52.465 52.037 -0.509 0.000 0.770 101 A CB -0.073 18.275 19.000 -1.087 0.000 1.011 101 A HN 0.919 nan 8.150 nan 0.000 0.494 102 I N 2.462 122.905 120.570 -0.212 0.000 2.390 102 I HA 0.378 4.539 4.170 -0.014 0.000 0.283 102 I C 1.199 177.206 176.117 -0.182 0.000 1.016 102 I CA 0.636 61.815 61.300 -0.201 0.000 1.151 102 I CB 0.030 37.916 38.000 -0.190 0.000 1.293 102 I HN 1.115 nan 8.210 nan 0.000 0.458 103 G N 5.191 113.872 108.800 -0.199 0.000 2.198 103 G HA2 -0.155 3.797 3.960 -0.014 0.000 0.260 103 G HA3 -0.155 3.797 3.960 -0.014 0.000 0.260 103 G C 0.058 174.993 174.900 0.059 0.000 1.025 103 G CA 0.513 45.552 45.100 -0.103 0.000 0.769 103 G HN 0.784 nan 8.290 nan 0.000 0.507 104 V N -3.914 115.956 119.914 -0.072 0.000 3.040 104 V HA 0.997 5.109 4.120 -0.014 0.000 0.312 104 V C 0.475 176.504 176.094 -0.109 0.000 1.115 104 V CA -0.538 61.734 62.300 -0.047 0.000 0.998 104 V CB 1.536 33.354 31.823 -0.009 0.000 1.042 104 V HN 1.616 nan 8.190 nan 0.000 0.433 105 A N 1.164 123.954 122.820 -0.051 0.000 2.250 105 A HA 0.469 4.781 4.320 -0.014 0.000 0.283 105 A C 0.976 178.577 177.584 0.029 0.000 1.206 105 A CA 0.584 52.596 52.037 -0.041 0.000 0.840 105 A CB 0.054 19.043 19.000 -0.019 0.000 1.220 105 A HN 1.149 nan 8.150 nan 0.000 0.505 106 D N -0.995 119.440 120.400 0.059 0.000 2.218 106 D HA -0.161 4.471 4.640 -0.014 0.000 0.204 106 D C 0.995 177.422 176.300 0.212 0.000 0.976 106 D CA 1.651 55.761 54.000 0.183 0.000 0.853 106 D CB 0.033 40.900 40.800 0.112 0.000 0.939 106 D HN 0.575 nan 8.370 nan 0.000 0.481 107 D N -0.595 119.873 120.400 0.114 0.000 2.349 107 D HA -0.063 4.569 4.640 -0.014 0.000 0.224 107 D C 0.792 177.144 176.300 0.088 0.000 1.029 107 D CA 1.078 55.121 54.000 0.072 0.000 0.879 107 D CB -0.397 40.424 40.800 0.035 0.000 0.906 107 D HN 0.194 nan 8.370 nan 0.000 0.528 108 S N -2.019 113.780 115.700 0.165 0.000 3.091 108 S HA -0.211 4.250 4.470 -0.014 0.000 0.275 108 S C 0.299 174.947 174.600 0.080 0.000 1.306 108 S CA 0.848 59.160 58.200 0.186 0.000 1.083 108 S CB -3.160 60.147 63.200 0.178 0.000 1.313 108 S HN 0.774 nan 8.310 nan 0.000 0.673 109 T N 0.595 115.175 114.554 0.042 0.000 2.856 109 T HA 0.748 5.090 4.350 -0.014 0.000 0.292 109 T C 0.576 175.264 174.700 -0.019 0.000 0.980 109 T CA -0.066 62.037 62.100 0.005 0.000 1.091 109 T CB 1.408 70.274 68.868 -0.004 0.000 0.936 109 T HN 1.767 nan 8.240 nan 0.000 0.503 110 A N 2.999 125.786 122.820 -0.054 0.000 2.565 110 A HA 0.509 4.820 4.320 -0.014 0.000 0.237 110 A C 0.676 178.174 177.584 -0.143 0.000 1.053 110 A CA -0.237 51.719 52.037 -0.136 0.000 0.755 110 A CB -0.573 18.247 19.000 -0.299 0.000 0.980 110 A HN 1.726 nan 8.150 nan 0.000 0.506 111 V N -1.674 118.170 119.914 -0.116 0.000 2.823 111 V HA 0.912 5.024 4.120 -0.014 0.000 0.312 111 V C 0.162 176.237 176.094 -0.031 0.000 1.072 111 V CA -0.674 61.579 62.300 -0.079 0.000 0.937 111 V CB 0.884 32.655 31.823 -0.087 0.000 1.013 111 V HN 1.307 nan 8.190 nan 0.000 0.430 112 K N 1.813 122.210 120.400 -0.007 0.000 2.412 112 K HA 0.615 4.927 4.320 -0.014 0.000 0.281 112 K C 0.550 177.230 176.600 0.133 0.000 1.027 112 K CA 0.376 56.711 56.287 0.079 0.000 0.989 112 K CB 0.138 32.691 32.500 0.088 0.000 0.935 112 K HN 1.703 nan 8.250 nan 0.000 0.475 113 S N 1.077 116.893 115.700 0.194 0.000 2.707 113 S HA 0.414 4.875 4.470 -0.014 0.000 0.276 113 S C 1.149 175.903 174.600 0.256 0.000 1.179 113 S CA -0.184 58.123 58.200 0.178 0.000 0.992 113 S CB 0.904 64.161 63.200 0.095 0.000 1.030 113 S HN 0.724 nan 8.310 nan 0.000 0.554 114 I N 1.227 121.960 120.570 0.273 0.000 2.493 114 I HA -0.055 4.107 4.170 -0.014 0.000 0.254 114 I C 1.931 178.014 176.117 -0.057 0.000 1.160 114 I CA 1.138 62.472 61.300 0.056 0.000 1.445 114 I CB -0.437 37.494 38.000 -0.115 0.000 1.086 114 I HN 0.603 nan 8.210 nan 0.000 0.433 115 V N 0.431 120.390 119.914 0.075 0.000 2.307 115 V HA -0.259 3.852 4.120 -0.014 0.000 0.245 115 V C 2.354 178.509 176.094 0.101 0.000 1.045 115 V CA 2.088 64.468 62.300 0.132 0.000 1.024 115 V CB -0.708 31.301 31.823 0.309 0.000 0.651 115 V HN 0.438 nan 8.190 nan 0.000 0.449 116 E N 0.049 120.327 120.200 0.129 0.000 2.051 116 E HA -0.186 4.156 4.350 -0.014 0.000 0.192 116 E C 2.148 178.782 176.600 0.057 0.000 0.991 116 E CA 1.537 58.004 56.400 0.111 0.000 0.799 116 E CB -0.223 29.565 29.700 0.147 0.000 0.748 116 E HN 0.540 nan 8.360 nan 0.000 0.449 117 I N 1.168 121.772 120.570 0.057 0.000 2.179 117 I HA -0.291 3.870 4.170 -0.014 0.000 0.242 117 I C 2.540 178.603 176.117 -0.089 0.000 1.088 117 I CA 0.995 62.309 61.300 0.024 0.000 1.357 117 I CB -0.361 37.679 38.000 0.066 0.000 1.051 117 I HN 0.108 nan 8.210 nan 0.000 0.409 118 A N 0.794 123.506 122.820 -0.180 0.000 1.908 118 A HA -0.204 4.108 4.320 -0.014 0.000 0.218 118 A C 2.551 179.971 177.584 -0.274 0.000 1.181 118 A CA 1.966 53.741 52.037 -0.437 0.000 0.627 118 A CB -0.845 17.881 19.000 -0.456 0.000 0.818 118 A HN 0.450 nan 8.150 nan 0.000 0.445 119 A N -0.205 122.552 122.820 -0.105 0.000 1.902 119 A HA -0.063 4.248 4.320 -0.014 0.000 0.217 119 A C 2.121 179.674 177.584 -0.053 0.000 1.181 119 A CA 1.503 53.512 52.037 -0.045 0.000 0.623 119 A CB -0.616 18.401 19.000 0.027 0.000 0.818 119 A HN 0.487 nan 8.150 nan 0.000 0.443 120 L N -0.279 120.917 121.223 -0.044 0.000 2.191 120 L HA -0.136 4.196 4.340 -0.014 0.000 0.212 120 L C 1.294 178.132 176.870 -0.053 0.000 1.103 120 L CA 0.942 55.765 54.840 -0.028 0.000 0.769 120 L CB -0.477 41.580 42.059 -0.004 0.000 0.908 120 L HN 0.448 nan 8.230 nan 0.000 0.438 121 N N 0.231 118.859 118.700 -0.121 0.000 2.268 121 N HA -0.011 4.721 4.740 -0.014 0.000 0.204 121 N C -0.111 175.298 175.510 -0.169 0.000 1.124 121 N CA 0.019 52.979 53.050 -0.149 0.000 0.838 121 N CB 0.276 38.607 38.487 -0.260 0.000 0.994 121 N HN 0.235 nan 8.380 nan 0.000 0.489 122 N N 0.982 119.605 118.700 -0.129 0.000 2.754 122 N HA -0.151 4.581 4.740 -0.014 0.000 0.248 122 N C -1.006 174.428 175.510 -0.127 0.000 1.093 122 N CA 0.700 53.692 53.050 -0.095 0.000 0.699 122 N CB -0.854 37.602 38.487 -0.052 0.000 1.016 122 N HN 0.274 nan 8.380 nan 0.000 0.552 123 I N 0.780 121.220 120.570 -0.217 0.000 2.336 123 I HA 0.213 4.374 4.170 -0.014 0.000 0.292 123 I C 1.003 177.071 176.117 -0.081 0.000 0.991 123 I CA -0.525 60.629 61.300 -0.243 0.000 1.227 123 I CB 1.456 39.061 38.000 -0.657 0.000 1.366 123 I HN -0.212 nan 8.210 nan 0.000 0.466 124 K N 4.457 124.880 120.400 0.039 0.000 2.295 124 K HA 0.372 4.683 4.320 -0.014 0.000 0.270 124 K C 0.222 176.948 176.600 0.210 0.000 1.011 124 K CA -0.136 56.218 56.287 0.112 0.000 0.953 124 K CB 1.108 33.669 32.500 0.103 0.000 0.956 124 K HN 0.775 nan 8.250 nan 0.000 0.477 125 T N -1.786 112.914 114.554 0.244 0.000 2.907 125 T HA 0.745 5.087 4.350 -0.014 0.000 0.292 125 T C -0.013 174.905 174.700 0.363 0.000 1.043 125 T CA -1.020 61.289 62.100 0.348 0.000 1.003 125 T CB 2.169 71.258 68.868 0.369 0.000 1.084 125 T HN 0.560 nan 8.240 nan 0.000 0.483 126 G N 0.132 109.145 108.800 0.355 0.000 2.706 126 G HA2 0.609 4.560 3.960 -0.014 0.000 0.297 126 G HA3 0.609 4.560 3.960 -0.014 0.000 0.297 126 G C -1.850 173.241 174.900 0.319 0.000 1.403 126 G CA -0.779 44.556 45.100 0.391 0.000 0.954 126 G HN 0.880 nan 8.290 nan 0.000 0.500 127 V N 0.960 121.109 119.914 0.392 0.000 2.577 127 V HA 0.649 4.760 4.120 -0.014 0.000 0.303 127 V C -0.536 175.749 176.094 0.319 0.000 1.042 127 V CA -0.632 61.843 62.300 0.291 0.000 0.872 127 V CB 1.758 33.798 31.823 0.361 0.000 0.998 127 V HN 0.666 nan 8.190 nan 0.000 0.423 128 V N 3.377 123.420 119.914 0.214 0.000 2.656 128 V HA 0.988 5.100 4.120 -0.014 0.000 0.307 128 V C -0.020 176.200 176.094 0.211 0.000 1.051 128 V CA -0.333 62.100 62.300 0.223 0.000 0.893 128 V CB 1.876 33.751 31.823 0.087 0.000 0.999 128 V HN 1.090 nan 8.190 nan 0.000 0.426 129 A N 2.071 125.070 122.820 0.299 0.000 2.594 129 A HA 0.707 5.019 4.320 -0.014 0.000 0.295 129 A C 0.322 178.092 177.584 0.309 0.000 1.071 129 A CA 0.213 52.399 52.037 0.249 0.000 0.685 129 A CB 1.896 21.030 19.000 0.224 0.000 1.285 129 A HN 0.979 nan 8.150 nan 0.000 0.405 130 T N -1.471 113.184 114.554 0.168 0.000 3.081 130 T HA 0.219 4.561 4.350 -0.014 0.000 0.250 130 T C 1.044 175.697 174.700 -0.079 0.000 1.100 130 T CA 0.893 63.025 62.100 0.054 0.000 1.038 130 T CB -0.590 68.290 68.868 0.020 0.000 0.962 130 T HN 1.256 nan 8.240 nan 0.000 0.516 131 S N 1.422 117.077 115.700 -0.075 0.000 2.646 131 S HA 0.514 4.976 4.470 -0.014 0.000 0.273 131 S C 0.444 175.151 174.600 0.179 0.000 1.168 131 S CA -0.595 57.620 58.200 0.027 0.000 1.013 131 S CB 0.690 63.867 63.200 -0.038 0.000 1.098 131 S HN 0.330 nan 8.310 nan 0.000 0.544 132 S N -0.752 115.116 115.700 0.280 0.000 2.568 132 S HA 0.079 4.541 4.470 -0.014 0.000 0.282 132 S C 0.927 175.691 174.600 0.274 0.000 1.338 132 S CA -0.591 57.780 58.200 0.285 0.000 1.045 132 S CB -0.311 63.074 63.200 0.307 0.000 0.873 132 S HN 0.630 nan 8.310 nan 0.000 0.516 133 I N 4.339 125.071 120.570 0.271 0.000 2.916 133 I HA -0.054 4.108 4.170 -0.014 0.000 0.267 133 I C 2.198 178.501 176.117 0.309 0.000 1.263 133 I CA 1.789 63.251 61.300 0.269 0.000 1.471 133 I CB -0.611 37.477 38.000 0.146 0.000 1.089 133 I HN 0.924 nan 8.210 nan 0.000 0.468 134 T N -3.088 111.587 114.554 0.203 0.000 3.107 134 T HA 0.022 4.364 4.350 -0.014 0.000 0.249 134 T C 1.166 175.863 174.700 -0.006 0.000 1.096 134 T CA -0.126 62.004 62.100 0.050 0.000 1.012 134 T CB -0.637 68.066 68.868 -0.274 0.000 0.977 134 T HN 0.293 nan 8.240 nan 0.000 0.527 135 H N 0.536 119.628 119.070 0.037 0.000 2.822 135 H HA 0.389 4.936 4.556 -0.016 0.000 0.373 135 H C 1.697 177.072 175.328 0.078 0.000 1.223 135 H CA 0.464 56.561 56.048 0.082 0.000 1.436 135 H CB 1.168 31.060 29.762 0.216 0.000 1.439 135 H HN 0.260 nan 8.280 nan 0.000 0.618 136 A N 2.774 125.503 122.820 -0.150 0.000 1.933 136 A HA -0.166 4.146 4.320 -0.014 0.000 0.218 136 A C 2.373 180.008 177.584 0.085 0.000 1.175 136 A CA 2.016 54.014 52.037 -0.065 0.000 0.628 136 A CB -0.685 18.266 19.000 -0.081 0.000 0.814 136 A HN 0.792 nan 8.150 nan 0.000 0.444 137 T N 0.501 115.192 114.554 0.230 0.000 2.698 137 T HA -0.057 4.285 4.350 -0.014 0.000 0.260 137 T C -0.213 174.723 174.700 0.393 0.000 1.044 137 T CA 1.544 63.829 62.100 0.309 0.000 1.149 137 T CB -1.193 67.861 68.868 0.309 0.000 0.864 137 T HN 0.442 nan 8.240 nan 0.000 0.419 138 P HA -0.008 nan 4.420 nan 0.000 0.218 138 P C 1.356 178.818 177.300 0.270 0.000 1.148 138 P CA 1.293 64.627 63.100 0.390 0.000 0.822 138 P CB -0.233 31.693 31.700 0.377 0.000 0.784 139 A N -0.013 122.806 122.820 -0.001 0.000 1.930 139 A HA -0.106 4.206 4.320 -0.014 0.000 0.217 139 A C 2.369 179.687 177.584 -0.444 0.000 1.175 139 A CA 1.793 53.536 52.037 -0.489 0.000 0.627 139 A CB -1.450 17.364 19.000 -0.310 0.000 0.815 139 A HN 0.173 nan 8.150 nan 0.000 0.443 140 S N -0.917 114.684 115.700 -0.166 0.000 2.515 140 S HA 0.026 4.488 4.470 -0.014 0.000 0.231 140 S C 1.054 175.448 174.600 -0.344 0.000 0.987 140 S CA 0.634 58.675 58.200 -0.265 0.000 0.936 140 S CB -0.445 62.616 63.200 -0.232 0.000 0.766 140 S HN 0.569 nan 8.310 nan 0.000 0.528 141 F N 0.219 120.150 119.950 -0.031 0.000 2.743 141 F HA 0.123 4.641 4.527 -0.015 0.000 0.297 141 F C 1.468 177.361 175.800 0.155 0.000 1.131 141 F CA 0.101 58.178 58.000 0.128 0.000 1.426 141 F CB -0.114 39.077 39.000 0.319 0.000 1.116 141 F HN 0.420 nan 8.300 nan 0.000 0.583 142 Y N -2.961 117.419 120.300 0.134 0.000 2.648 142 Y HA 0.752 5.292 4.550 -0.015 0.000 0.270 142 Y C 0.092 175.948 175.900 -0.073 0.000 1.043 142 Y CA -0.784 57.362 58.100 0.077 0.000 1.238 142 Y CB -0.582 37.969 38.460 0.151 0.000 1.385 142 Y HN -0.166 nan 8.280 nan 0.000 0.569 143 A N 0.689 123.205 122.820 -0.506 0.000 2.387 143 A HA 0.830 5.142 4.320 -0.014 0.000 0.298 143 A C -1.499 175.679 177.584 -0.677 0.000 1.165 143 A CA -0.691 51.093 52.037 -0.422 0.000 0.814 143 A CB 1.024 19.787 19.000 -0.396 0.000 1.357 143 A HN 0.447 nan 8.150 nan 0.000 0.443 144 H N -0.328 118.697 119.070 -0.074 0.000 3.240 144 H HA 0.616 5.164 4.556 -0.014 0.000 0.326 144 H C -0.734 174.559 175.328 -0.057 0.000 1.015 144 H CA 0.125 56.132 56.048 -0.069 0.000 1.504 144 H CB 1.320 31.061 29.762 -0.034 0.000 1.754 144 H HN 0.982 nan 8.280 nan 0.000 0.505 145 A N 2.828 125.647 122.820 -0.001 0.000 2.539 145 A HA 0.403 4.715 4.320 -0.014 0.000 0.296 145 A C 0.517 178.106 177.584 0.009 0.000 1.073 145 A CA -0.663 51.373 52.037 -0.003 0.000 0.700 145 A CB 1.179 20.152 19.000 -0.046 0.000 1.296 145 A HN 0.619 nan 8.150 nan 0.000 0.405 146 L N 0.490 121.739 121.223 0.043 0.000 2.291 146 L HA 0.039 4.371 4.340 -0.014 0.000 0.214 146 L C 0.733 177.684 176.870 0.136 0.000 1.120 146 L CA 0.926 55.832 54.840 0.109 0.000 0.799 146 L CB -0.022 42.094 42.059 0.095 0.000 0.925 146 L HN 0.747 nan 8.230 nan 0.000 0.446 147 N N -0.690 118.040 118.700 0.050 0.000 2.308 147 N HA 0.097 4.828 4.740 -0.014 0.000 0.283 147 N C 0.516 176.008 175.510 -0.031 0.000 1.105 147 N CA -0.440 52.632 53.050 0.036 0.000 0.840 147 N CB 1.697 40.205 38.487 0.034 0.000 1.633 147 N HN 0.012 nan 8.380 nan 0.000 0.476 148 R N 1.273 121.740 120.500 -0.055 0.000 2.237 148 R HA 0.036 4.368 4.340 -0.014 0.000 0.219 148 R C 1.231 177.461 176.300 -0.118 0.000 1.080 148 R CA 1.464 57.500 56.100 -0.107 0.000 0.995 148 R CB -0.306 29.922 30.300 -0.120 0.000 0.875 148 R HN 0.440 nan 8.270 nan 0.000 0.462 149 G N 1.378 110.130 108.800 -0.080 0.000 2.920 149 G HA2 0.070 4.021 3.960 -0.014 0.000 0.208 149 G HA3 0.070 4.021 3.960 -0.014 0.000 0.208 149 G C 0.766 175.630 174.900 -0.061 0.000 1.159 149 G CA -0.352 44.703 45.100 -0.076 0.000 0.784 149 G HN 0.164 nan 8.290 nan 0.000 0.535 150 L N 1.246 122.433 121.223 -0.061 0.000 2.672 150 L HA 0.207 4.539 4.340 -0.014 0.000 0.238 150 L C 1.302 178.126 176.870 -0.077 0.000 1.392 150 L CA -0.143 54.668 54.840 -0.047 0.000 1.238 150 L CB -0.024 42.013 42.059 -0.036 0.000 1.548 150 L HN 0.269 nan 8.230 nan 0.000 0.423 151 E N 0.168 120.306 120.200 -0.102 0.000 2.274 151 E HA -0.161 4.181 4.350 -0.014 0.000 0.194 151 E C 1.448 177.968 176.600 -0.134 0.000 0.996 151 E CA 0.716 56.979 56.400 -0.229 0.000 0.840 151 E CB 0.290 29.661 29.700 -0.549 0.000 0.772 151 E HN 0.629 nan 8.360 nan 0.000 0.491 152 E N 0.783 120.992 120.200 0.015 0.000 2.107 152 E HA -0.168 4.173 4.350 -0.014 0.000 0.191 152 E C 2.003 178.568 176.600 -0.059 0.000 0.982 152 E CA 0.526 56.932 56.400 0.010 0.000 0.809 152 E CB 0.075 29.799 29.700 0.041 0.000 0.756 152 E HN 0.229 nan 8.360 nan 0.000 0.459 153 E N 1.056 121.231 120.200 -0.043 0.000 2.077 153 E HA -0.201 4.141 4.350 -0.014 0.000 0.193 153 E C 2.109 178.681 176.600 -0.047 0.000 0.989 153 E CA 0.817 57.195 56.400 -0.036 0.000 0.800 153 E CB -0.017 29.670 29.700 -0.022 0.000 0.746 153 E HN 0.209 nan 8.360 nan 0.000 0.452 154 I N 1.176 121.701 120.570 -0.075 0.000 2.163 154 I HA -0.294 3.867 4.170 -0.014 0.000 0.243 154 I C 2.644 178.762 176.117 0.000 0.000 1.085 154 I CA 1.243 62.505 61.300 -0.064 0.000 1.347 154 I CB -0.348 37.569 38.000 -0.139 0.000 1.044 154 I HN 0.157 nan 8.210 nan 0.000 0.408 155 A N 0.125 122.836 122.820 -0.181 0.000 1.908 155 A HA -0.289 4.023 4.320 -0.014 0.000 0.218 155 A C 2.283 179.721 177.584 -0.244 0.000 1.181 155 A CA 2.153 53.900 52.037 -0.483 0.000 0.627 155 A CB -0.639 17.654 19.000 -1.178 0.000 0.818 155 A HN 0.406 nan 8.150 nan 0.000 0.445 156 M N 0.112 119.627 119.600 -0.140 0.000 2.159 156 M HA -0.107 4.365 4.480 -0.014 0.000 0.263 156 M C 0.985 177.311 176.300 0.043 0.000 1.063 156 M CA 1.853 57.134 55.300 -0.033 0.000 1.110 156 M CB -0.629 31.959 32.600 -0.021 0.000 1.374 156 M HN 0.346 nan 8.290 nan 0.000 0.411 157 D N -0.354 120.088 120.400 0.069 0.000 2.221 157 D HA -0.210 4.421 4.640 -0.014 0.000 0.204 157 D C 1.953 178.378 176.300 0.208 0.000 0.982 157 D CA 1.159 55.241 54.000 0.137 0.000 0.857 157 D CB -0.366 40.510 40.800 0.128 0.000 0.934 157 D HN 0.465 nan 8.370 nan 0.000 0.475 158 M N 0.526 120.245 119.600 0.198 0.000 2.279 158 M HA -0.153 4.319 4.480 -0.014 0.000 0.264 158 M C 1.920 178.287 176.300 0.112 0.000 1.062 158 M CA 1.396 56.748 55.300 0.088 0.000 1.099 158 M CB -0.136 32.336 32.600 -0.213 0.000 1.394 158 M HN 0.080 nan 8.290 nan 0.000 0.426 159 T N -1.859 112.765 114.554 0.116 0.000 2.929 159 T HA -0.082 4.260 4.350 -0.014 0.000 0.271 159 T C 1.365 176.154 174.700 0.147 0.000 1.085 159 T CA 1.760 63.939 62.100 0.131 0.000 1.125 159 T CB -0.550 68.381 68.868 0.106 0.000 0.874 159 T HN 0.598 nan 8.240 nan 0.000 0.494 160 E N 0.367 120.657 120.200 0.150 0.000 2.476 160 E HA 0.443 4.785 4.350 -0.014 0.000 0.196 160 E C 0.959 177.665 176.600 0.178 0.000 1.029 160 E CA 0.255 56.744 56.400 0.149 0.000 0.896 160 E CB 0.017 29.796 29.700 0.132 0.000 1.012 160 E HN 0.600 nan 8.360 nan 0.000 0.475 161 S N -0.103 115.722 115.700 0.208 0.000 2.651 161 S HA 0.311 4.773 4.470 -0.014 0.000 0.291 161 S C -0.147 174.587 174.600 0.223 0.000 1.141 161 S CA -0.413 57.927 58.200 0.233 0.000 1.027 161 S CB 1.221 64.589 63.200 0.280 0.000 1.043 161 S HN 0.257 nan 8.310 nan 0.000 0.530 162 D N 2.027 122.549 120.400 0.204 0.000 2.328 162 D HA 0.106 4.737 4.640 -0.014 0.000 0.226 162 D C 0.391 176.815 176.300 0.207 0.000 1.066 162 D CA 0.012 54.118 54.000 0.177 0.000 0.861 162 D CB -0.072 40.801 40.800 0.123 0.000 0.912 162 D HN 0.461 nan 8.370 nan 0.000 0.521 163 L N 1.648 123.040 121.223 0.281 0.000 2.720 163 L HA -0.132 4.200 4.340 -0.014 0.000 0.289 163 L C 1.025 178.095 176.870 0.335 0.000 1.232 163 L CA 0.793 55.842 54.840 0.348 0.000 0.915 163 L CB 0.605 42.903 42.059 0.398 0.000 1.184 163 L HN -0.022 nan 8.230 nan 0.000 0.491 164 D N 3.819 124.399 120.400 0.301 0.000 2.380 164 D HA 0.069 4.700 4.640 -0.014 0.000 0.212 164 D C -0.222 176.260 176.300 0.303 0.000 1.021 164 D CA 0.742 54.871 54.000 0.215 0.000 0.884 164 D CB 0.702 41.652 40.800 0.249 0.000 1.001 164 D HN 0.305 nan 8.370 nan 0.000 0.506 165 F N 1.317 121.411 119.950 0.240 0.000 2.596 165 F HA 0.410 4.931 4.527 -0.012 0.000 0.311 165 F C -1.843 174.116 175.800 0.265 0.000 1.116 165 F CA -1.159 56.912 58.000 0.118 0.000 0.957 165 F CB 1.556 40.600 39.000 0.073 0.000 1.250 165 F HN -0.226 nan 8.300 nan 0.000 0.444 166 F N 3.143 122.870 119.950 -0.372 0.000 2.645 166 F HA 0.958 5.475 4.527 -0.016 0.000 0.310 166 F C -1.700 173.898 175.800 -0.336 0.000 1.102 166 F CA -1.324 56.574 58.000 -0.170 0.000 0.952 166 F CB 1.337 40.285 39.000 -0.086 0.000 1.326 166 F HN 0.690 nan 8.300 nan 0.000 0.456 167 A N 1.399 124.380 122.820 0.269 0.000 2.459 167 A HA 0.949 5.261 4.320 -0.014 0.000 0.296 167 A C -0.520 177.375 177.584 0.517 0.000 1.039 167 A CA -0.072 52.174 52.037 0.347 0.000 0.698 167 A CB 1.104 20.253 19.000 0.248 0.000 1.261 167 A HN 2.288 nan 8.150 nan 0.000 0.405 168 G N -0.027 109.044 108.800 0.453 0.000 2.321 168 G HA2 0.636 4.588 3.960 -0.014 0.000 0.296 168 G HA3 0.636 4.588 3.960 -0.014 0.000 0.296 168 G C 0.008 174.995 174.900 0.144 0.000 1.287 168 G CA 0.311 45.592 45.100 0.302 0.000 0.846 168 G HN 1.500 nan 8.290 nan 0.000 0.508 169 G N -2.016 106.847 108.800 0.105 0.000 2.508 169 G HA2 0.601 4.553 3.960 -0.014 0.000 0.278 169 G HA3 0.601 4.553 3.960 -0.014 0.000 0.278 169 G C 1.094 176.132 174.900 0.230 0.000 1.389 169 G CA 0.668 45.841 45.100 0.121 0.000 1.050 169 G HN 2.344 nan 8.290 nan 0.000 0.522 170 G N -2.084 106.884 108.800 0.279 0.000 2.135 170 G HA2 -0.102 3.850 3.960 -0.014 0.000 0.183 170 G HA3 -0.102 3.850 3.960 -0.014 0.000 0.183 170 G C 0.984 176.177 174.900 0.489 0.000 1.004 170 G CA 0.593 45.980 45.100 0.479 0.000 0.677 170 G HN 1.045 nan 8.290 nan 0.000 0.512 171 L N 0.965 122.355 121.223 0.278 0.000 2.081 171 L HA -0.024 4.308 4.340 -0.014 0.000 0.212 171 L C 2.373 179.359 176.870 0.193 0.000 1.080 171 L CA 2.917 57.892 54.840 0.224 0.000 0.754 171 L CB -0.484 41.635 42.059 0.101 0.000 0.893 171 L HN 0.348 nan 8.230 nan 0.000 0.433 172 N N -0.892 117.832 118.700 0.040 0.000 2.137 172 N HA -0.252 4.480 4.740 -0.014 0.000 0.190 172 N C 1.703 177.064 175.510 -0.248 0.000 1.017 172 N CA 1.885 54.835 53.050 -0.166 0.000 0.859 172 N CB -0.563 37.705 38.487 -0.365 0.000 1.002 172 N HN 0.535 nan 8.380 nan 0.000 0.428 173 Y N -1.131 119.214 120.300 0.075 0.000 2.497 173 Y HA -0.028 4.523 4.550 0.002 0.000 0.292 173 Y C 1.375 177.102 175.900 -0.289 0.000 1.137 173 Y CA 0.511 58.542 58.100 -0.114 0.000 1.285 173 Y CB -0.333 38.008 38.460 -0.198 0.000 0.991 173 Y HN 0.022 nan 8.280 nan 0.000 0.556 174 F N -1.718 118.273 119.950 0.068 0.000 2.717 174 F HA 0.064 4.580 4.527 -0.019 0.000 0.295 174 F C 1.841 177.643 175.800 0.004 0.000 1.117 174 F CA 0.974 58.993 58.000 0.030 0.000 1.361 174 F CB 0.131 39.140 39.000 0.015 0.000 1.112 174 F HN 0.012 nan 8.300 nan 0.000 0.594 175 T N -6.198 108.433 114.554 0.130 0.000 3.046 175 T HA 0.191 4.532 4.350 -0.014 0.000 0.270 175 T C 0.576 175.284 174.700 0.013 0.000 0.920 175 T CA -0.017 62.126 62.100 0.071 0.000 0.874 175 T CB -0.090 68.821 68.868 0.071 0.000 1.214 175 T HN -0.126 nan 8.240 nan 0.000 0.536 176 S N 1.756 117.440 115.700 -0.025 0.000 2.078 176 S HA 0.494 4.955 4.470 -0.014 0.000 0.168 176 S C -0.249 174.307 174.600 -0.073 0.000 1.542 176 S CA -0.780 57.389 58.200 -0.052 0.000 1.223 176 S CB 0.400 63.556 63.200 -0.073 0.000 1.152 176 S HN 0.352 nan 8.310 nan 0.000 0.452 177 R N 0.836 121.308 120.500 -0.046 0.000 2.643 177 R HA 0.455 4.787 4.340 -0.014 0.000 0.272 177 R C 0.800 177.083 176.300 -0.029 0.000 0.995 177 R CA -0.940 55.134 56.100 -0.044 0.000 1.032 177 R CB 0.629 30.911 30.300 -0.030 0.000 1.126 177 R HN -0.033 nan 8.270 nan 0.000 0.505 178 K N 1.325 121.712 120.400 -0.023 0.000 2.103 178 K HA -0.155 4.157 4.320 -0.014 0.000 0.207 178 K C 1.147 177.741 176.600 -0.010 0.000 1.048 178 K CA 1.778 58.056 56.287 -0.015 0.000 0.930 178 K CB -0.195 32.300 32.500 -0.009 0.000 0.716 178 K HN 0.691 nan 8.250 nan 0.000 0.444 179 D N -0.177 120.218 120.400 -0.009 0.000 2.349 179 D HA -0.031 4.601 4.640 -0.014 0.000 0.224 179 D C 0.877 177.175 176.300 -0.003 0.000 1.029 179 D CA 1.395 55.392 54.000 -0.004 0.000 0.879 179 D CB -0.065 40.733 40.800 -0.003 0.000 0.906 179 D HN 0.172 nan 8.370 nan 0.000 0.528 180 K N -0.428 119.969 120.400 -0.005 0.000 3.547 180 K HA -0.290 4.021 4.320 -0.014 0.000 0.309 180 K C 0.656 177.259 176.600 0.005 0.000 1.324 180 K CA 1.584 57.870 56.287 -0.002 0.000 0.988 180 K CB -2.815 nan 32.500 nan 0.000 1.261 180 K HN 0.567 nan 8.250 nan 0.000 0.444 181 K N 1.181 121.585 120.400 0.007 0.000 2.382 181 K HA 0.226 4.538 4.320 -0.014 0.000 0.275 181 K C -0.162 176.453 176.600 0.025 0.000 1.009 181 K CA -0.003 56.294 56.287 0.015 0.000 0.970 181 K CB 0.722 33.231 32.500 0.015 0.000 0.934 181 K HN 0.427 nan 8.250 nan 0.000 0.479 182 D N 3.354 123.774 120.400 0.035 0.000 2.456 182 D HA 0.053 4.685 4.640 -0.014 0.000 0.219 182 D C 0.577 176.919 176.300 0.071 0.000 1.126 182 D CA -0.265 53.765 54.000 0.051 0.000 0.890 182 D CB 0.964 41.788 40.800 0.041 0.000 1.025 182 D HN 0.162 nan 8.370 nan 0.000 0.511 183 V N 4.423 124.399 119.914 0.103 0.000 2.667 183 V HA -0.175 3.937 4.120 -0.014 0.000 0.252 183 V C 2.513 178.704 176.094 0.162 0.000 1.065 183 V CA 0.874 63.259 62.300 0.141 0.000 1.083 183 V CB -0.352 31.573 31.823 0.171 0.000 0.692 183 V HN 0.615 nan 8.190 nan 0.000 0.468 184 L N 0.274 121.581 121.223 0.141 0.000 2.083 184 L HA -0.171 4.160 4.340 -0.014 0.000 0.209 184 L C 2.758 179.658 176.870 0.050 0.000 1.083 184 L CA 1.577 56.455 54.840 0.063 0.000 0.752 184 L CB -0.809 41.266 42.059 0.027 0.000 0.899 184 L HN 0.391 nan 8.230 nan 0.000 0.433 185 A N 0.586 123.440 122.820 0.056 0.000 1.902 185 A HA -0.171 4.141 4.320 -0.014 0.000 0.217 185 A C 2.189 179.811 177.584 0.062 0.000 1.181 185 A CA 1.405 53.472 52.037 0.049 0.000 0.623 185 A CB -0.570 18.455 19.000 0.042 0.000 0.818 185 A HN 0.343 nan 8.150 nan 0.000 0.443 186 I N -0.277 120.336 120.570 0.072 0.000 2.163 186 I HA -0.288 3.874 4.170 -0.014 0.000 0.243 186 I C 2.418 178.601 176.117 0.111 0.000 1.085 186 I CA 1.328 62.678 61.300 0.083 0.000 1.347 186 I CB -0.626 37.424 38.000 0.083 0.000 1.044 186 I HN 0.285 nan 8.210 nan 0.000 0.408 187 L N 0.650 121.936 121.223 0.106 0.000 2.042 187 L HA -0.233 4.099 4.340 -0.014 0.000 0.210 187 L C 2.607 179.618 176.870 0.234 0.000 1.076 187 L CA 1.649 56.576 54.840 0.144 0.000 0.749 187 L CB -0.600 41.409 42.059 -0.084 0.000 0.893 187 L HN 0.207 nan 8.230 nan 0.000 0.432 188 K N -0.028 120.454 120.400 0.137 0.000 2.097 188 K HA -0.103 4.208 4.320 -0.014 0.000 0.206 188 K C 2.143 178.804 176.600 0.101 0.000 1.049 188 K CA 1.171 57.528 56.287 0.116 0.000 0.933 188 K CB -0.515 32.020 32.500 0.058 0.000 0.717 188 K HN 0.390 nan 8.250 nan 0.000 0.442 189 G N 1.447 110.302 108.800 0.093 0.000 2.450 189 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.220 189 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.220 189 G C 1.135 176.091 174.900 0.095 0.000 1.130 189 G CA 0.870 46.018 45.100 0.080 0.000 0.760 189 G HN 0.229 nan 8.290 nan 0.000 0.557 190 N N 0.181 118.969 118.700 0.147 0.000 2.314 190 N HA 0.141 4.873 4.740 -0.014 0.000 0.200 190 N C 0.759 176.332 175.510 0.106 0.000 1.135 190 N CA 0.136 53.279 53.050 0.155 0.000 0.835 190 N CB 0.433 39.066 38.487 0.244 0.000 0.989 190 N HN 0.480 nan 8.380 nan 0.000 0.478 191 Q N -1.839 118.009 119.800 0.080 0.000 2.427 191 Q HA -0.158 4.174 4.340 -0.014 0.000 0.222 191 Q C -0.826 175.131 176.000 -0.071 0.000 0.663 191 Q CA 0.340 56.140 55.803 -0.005 0.000 1.304 191 Q CB -1.837 26.875 28.738 -0.043 0.000 1.226 191 Q HN 0.260 nan 8.270 nan 0.000 0.851 192 F N 1.179 121.121 119.950 -0.014 0.000 2.429 192 F HA 0.194 4.714 4.527 -0.011 0.000 0.348 192 F C 1.240 176.969 175.800 -0.119 0.000 1.109 192 F CA 0.657 58.610 58.000 -0.078 0.000 1.232 192 F CB 1.089 40.040 39.000 -0.082 0.000 1.157 192 F HN -0.255 nan 8.300 nan 0.000 0.564 193 T N 5.199 119.751 114.554 -0.003 0.000 2.837 193 T HA 0.520 4.862 4.350 -0.014 0.000 0.285 193 T C -0.293 174.292 174.700 -0.192 0.000 0.984 193 T CA -0.460 61.580 62.100 -0.101 0.000 1.049 193 T CB 0.774 69.540 68.868 -0.170 0.000 0.947 193 T HN 0.137 nan 8.240 nan 0.000 0.472 194 I N 3.646 124.089 120.570 -0.212 0.000 2.465 194 I HA 0.423 4.585 4.170 -0.014 0.000 0.291 194 I C -0.097 175.838 176.117 -0.304 0.000 1.014 194 I CA -0.887 60.225 61.300 -0.312 0.000 1.093 194 I CB 1.839 39.713 38.000 -0.211 0.000 1.267 194 I HN 0.541 nan 8.210 nan 0.000 0.431 195 N N 3.702 122.165 118.700 -0.395 0.000 2.354 195 N HA 0.302 5.034 4.740 -0.014 0.000 0.287 195 N C 0.221 175.683 175.510 -0.081 0.000 1.016 195 N CA -0.176 52.735 53.050 -0.232 0.000 0.871 195 N CB 1.895 40.198 38.487 -0.307 0.000 1.299 195 N HN 0.685 nan 8.380 nan 0.000 0.482 196 T N -0.960 113.576 114.554 -0.029 0.000 3.129 196 T HA 0.060 4.402 4.350 -0.014 0.000 0.267 196 T C 1.208 175.929 174.700 0.034 0.000 1.018 196 T CA 0.424 62.529 62.100 0.008 0.000 0.903 196 T CB 0.040 68.903 68.868 -0.008 0.000 1.067 196 T HN 0.482 nan 8.240 nan 0.000 0.549 197 T N -0.357 114.229 114.554 0.053 0.000 3.071 197 T HA 0.569 4.910 4.350 -0.014 0.000 0.239 197 T C 0.859 175.599 174.700 0.068 0.000 0.997 197 T CA 0.695 62.825 62.100 0.050 0.000 1.134 197 T CB 0.286 69.172 68.868 0.031 0.000 0.928 197 T HN 0.605 nan 8.240 nan 0.000 0.453 198 G N 0.642 109.510 108.800 0.113 0.000 2.673 198 G HA2 0.549 4.500 3.960 -0.014 0.000 0.292 198 G HA3 0.549 4.500 3.960 -0.014 0.000 0.292 198 G C -1.595 173.383 174.900 0.129 0.000 1.450 198 G CA -0.976 44.180 45.100 0.093 0.000 0.837 198 G HN 0.418 nan 8.290 nan 0.000 0.505 199 L N 1.783 122.987 121.223 -0.031 0.000 2.513 199 L HA 0.283 4.615 4.340 -0.014 0.000 0.272 199 L C 1.302 178.152 176.870 -0.034 0.000 1.187 199 L CA 0.002 54.685 54.840 -0.262 0.000 0.895 199 L CB 0.593 42.477 42.059 -0.292 0.000 1.147 199 L HN 0.778 nan 8.230 nan 0.000 0.483 200 T N -1.028 113.574 114.554 0.080 0.000 2.937 200 T HA 0.330 4.672 4.350 -0.014 0.000 0.283 200 T C -0.147 174.609 174.700 0.094 0.000 1.012 200 T CA -1.173 60.999 62.100 0.121 0.000 0.997 200 T CB 1.539 70.525 68.868 0.196 0.000 1.136 200 T HN 0.316 nan 8.240 nan 0.000 0.551 201 D N -0.024 120.425 120.400 0.082 0.000 2.364 201 D HA 0.065 4.697 4.640 -0.014 0.000 0.236 201 D C 0.702 177.099 176.300 0.162 0.000 1.221 201 D CA -0.383 53.675 54.000 0.097 0.000 0.891 201 D CB 0.219 41.059 40.800 0.066 0.000 1.190 201 D HN 0.517 nan 8.370 nan 0.000 0.449 202 F N 1.522 121.491 119.950 0.032 0.000 2.234 202 F HA -0.208 4.310 4.527 -0.014 0.000 0.299 202 F C 2.370 178.210 175.800 0.067 0.000 1.087 202 F CA 1.605 59.638 58.000 0.056 0.000 1.340 202 F CB -0.468 38.544 39.000 0.021 0.000 1.031 202 F HN 0.315 nan 8.300 nan 0.000 0.500 203 S N -1.182 114.436 115.700 -0.136 0.000 2.440 203 S HA -0.184 4.277 4.470 -0.014 0.000 0.238 203 S C 2.067 176.563 174.600 -0.173 0.000 1.010 203 S CA 1.378 59.455 58.200 -0.206 0.000 0.972 203 S CB -0.967 62.193 63.200 -0.067 0.000 0.774 203 S HN 0.357 nan 8.310 nan 0.000 0.501 204 S N 1.770 117.415 115.700 -0.093 0.000 2.461 204 S HA 0.215 4.677 4.470 -0.014 0.000 0.228 204 S C 1.612 176.164 174.600 -0.079 0.000 1.005 204 S CA 1.004 59.169 58.200 -0.058 0.000 0.942 204 S CB -0.420 62.786 63.200 0.010 0.000 0.776 204 S HN 0.872 nan 8.310 nan 0.000 0.514 205 I N -2.456 118.049 120.570 -0.108 0.000 4.154 205 I HA 0.526 4.688 4.170 -0.014 0.000 0.334 205 I C 1.662 177.767 176.117 -0.020 0.000 1.371 205 I CA -0.060 61.207 61.300 -0.055 0.000 1.110 205 I CB 0.015 38.022 38.000 0.011 0.000 1.085 205 I HN 0.056 nan 8.210 nan 0.000 0.398 206 A N 1.461 124.075 122.820 -0.342 0.000 2.019 206 A HA -0.078 4.234 4.320 -0.014 0.000 0.219 206 A C 2.186 179.710 177.584 -0.100 0.000 1.164 206 A CA 2.034 53.820 52.037 -0.419 0.000 0.644 206 A CB -0.559 17.975 19.000 -0.777 0.000 0.805 206 A HN 0.517 nan 8.150 nan 0.000 0.449 207 S N 0.481 116.140 115.700 -0.070 0.000 2.556 207 S HA 0.087 4.549 4.470 -0.014 0.000 0.216 207 S C 0.265 174.878 174.600 0.022 0.000 0.970 207 S CA -0.572 57.609 58.200 -0.031 0.000 0.912 207 S CB -0.190 62.981 63.200 -0.048 0.000 0.790 207 S HN 0.561 nan 8.310 nan 0.000 0.504 208 N N 2.052 120.816 118.700 0.108 0.000 2.482 208 N HA 0.306 5.038 4.740 -0.014 0.000 0.260 208 N C 1.400 177.022 175.510 0.187 0.000 1.236 208 N CA 0.058 53.181 53.050 0.122 0.000 0.938 208 N CB 0.345 38.872 38.487 0.067 0.000 1.128 208 N HN 0.314 nan 8.380 nan 0.000 0.448 209 R N 1.499 122.049 120.500 0.084 0.000 2.100 209 R HA 0.089 4.421 4.340 -0.014 0.000 0.220 209 R C 0.515 176.886 176.300 0.118 0.000 1.091 209 R CA 1.190 57.318 56.100 0.045 0.000 0.986 209 R CB -0.528 29.752 30.300 -0.032 0.000 0.888 209 R HN 0.618 nan 8.270 nan 0.000 0.444 210 K N -1.373 119.028 120.400 0.002 0.000 2.508 210 K HA 0.644 4.956 4.320 -0.014 0.000 0.260 210 K C -1.635 174.719 176.600 -0.411 0.000 0.949 210 K CA -1.014 55.104 56.287 -0.283 0.000 0.834 210 K CB 2.137 33.964 32.500 -1.121 0.000 1.365 210 K HN 0.155 nan 8.250 nan 0.000 0.437 211 M N 0.816 120.097 119.600 -0.531 0.000 2.324 211 M HA 0.511 4.983 4.480 -0.014 0.000 0.288 211 M C -1.564 174.221 176.300 -0.858 0.000 1.097 211 M CA -0.104 54.780 55.300 -0.692 0.000 0.928 211 M CB 2.330 34.305 32.600 -1.041 0.000 1.648 211 M HN 0.672 nan 8.290 nan 0.000 0.460 212 G N 3.816 112.010 108.800 -1.009 0.000 2.617 212 G HA2 0.721 4.672 3.960 -0.014 0.000 0.306 212 G HA3 0.721 4.672 3.960 -0.014 0.000 0.306 212 G C -2.014 172.114 174.900 -1.287 0.000 1.360 212 G CA -0.410 43.559 45.100 -1.884 0.000 0.983 212 G HN 0.560 nan 8.290 nan 0.000 0.496 213 F N 1.196 120.623 119.950 -0.871 0.000 2.426 213 F HA 0.504 5.022 4.527 -0.016 0.000 0.348 213 F C 0.139 175.882 175.800 -0.094 0.000 1.124 213 F CA -0.703 57.097 58.000 -0.334 0.000 1.008 213 F CB 2.303 41.199 39.000 -0.173 0.000 1.139 213 F HN 0.071 nan 8.300 nan 0.000 0.452 214 L N 5.602 126.882 121.223 0.096 0.000 2.356 214 L HA 0.378 4.710 4.340 -0.014 0.000 0.264 214 L C 0.189 177.104 176.870 0.075 0.000 1.029 214 L CA -0.013 54.882 54.840 0.092 0.000 0.897 214 L CB 0.939 42.997 42.059 -0.002 0.000 1.256 214 L HN 0.749 nan 8.230 nan 0.000 0.444 215 L N 2.198 123.459 121.223 0.063 0.000 2.667 215 L HA 0.554 4.885 4.340 -0.014 0.000 0.232 215 L C 0.652 177.507 176.870 -0.025 0.000 1.138 215 L CA 0.063 54.909 54.840 0.011 0.000 0.921 215 L CB 0.288 42.328 42.059 -0.033 0.000 1.180 215 L HN 0.635 nan 8.230 nan 0.000 0.487 216 A N -1.217 121.606 122.820 0.005 0.000 2.606 216 A HA 0.400 4.711 4.320 -0.014 0.000 0.293 216 A C -0.364 177.257 177.584 0.061 0.000 1.082 216 A CA -0.544 51.503 52.037 0.017 0.000 0.685 216 A CB 1.084 20.084 19.000 0.000 0.000 1.284 216 A HN -0.045 nan 8.150 nan 0.000 0.408 217 D N 0.263 120.694 120.400 0.051 0.000 2.097 217 D HA -0.058 4.573 4.640 -0.014 0.000 0.195 217 D C 0.899 177.258 176.300 0.099 0.000 0.989 217 D CA 1.737 55.769 54.000 0.054 0.000 0.827 217 D CB 0.448 41.258 40.800 0.017 0.000 0.966 217 D HN 0.574 nan 8.370 nan 0.000 0.456 218 E N -0.149 120.123 120.200 0.121 0.000 4.236 218 E HA 0.529 4.870 4.350 -0.014 0.000 0.249 218 E C -0.008 176.721 176.600 0.215 0.000 0.928 218 E CA -0.505 56.019 56.400 0.206 0.000 1.368 218 E CB -0.306 29.486 29.700 0.153 0.000 1.964 218 E HN -0.024 nan 8.360 nan 0.000 0.435 219 A N 1.764 124.721 122.820 0.228 0.000 2.366 219 A HA 0.327 4.639 4.320 -0.014 0.000 0.249 219 A C 0.646 178.302 177.584 0.119 0.000 1.084 219 A CA -0.302 51.888 52.037 0.254 0.000 0.794 219 A CB -0.050 19.256 19.000 0.509 0.000 1.034 219 A HN 0.312 nan 8.150 nan 0.000 0.491 220 M N 0.943 120.554 119.600 0.017 0.000 2.245 220 M HA 0.122 4.594 4.480 -0.014 0.000 0.312 220 M C -1.992 174.295 176.300 -0.021 0.000 1.070 220 M CA -1.584 53.654 55.300 -0.105 0.000 1.162 220 M CB -1.229 31.176 32.600 -0.325 0.000 1.448 220 M HN 0.343 nan 8.290 nan 0.000 0.446 221 P HA 0.024 nan 4.420 nan 0.000 0.267 221 P C -0.177 177.129 177.300 0.011 0.000 1.201 221 P CA 0.018 63.113 63.100 -0.010 0.000 0.775 221 P CB 0.055 31.739 31.700 -0.027 0.000 0.854 222 T N -0.757 113.809 114.554 0.021 0.000 2.802 222 T HA 0.092 4.433 4.350 -0.014 0.000 0.305 222 T C 1.473 176.195 174.700 0.037 0.000 1.053 222 T CA -0.529 61.597 62.100 0.043 0.000 1.058 222 T CB 0.143 68.947 68.868 -0.107 0.000 0.988 222 T HN 0.128 nan 8.240 nan 0.000 0.539 223 M N 0.603 120.252 119.600 0.081 0.000 2.159 223 M HA -0.060 4.412 4.480 -0.014 0.000 0.263 223 M C 2.186 178.507 176.300 0.036 0.000 1.063 223 M CA 1.615 56.954 55.300 0.065 0.000 1.110 223 M CB -1.387 31.266 32.600 0.088 0.000 1.374 223 M HN 0.797 nan 8.290 nan 0.000 0.411 224 E N -0.435 119.777 120.200 0.020 0.000 2.204 224 E HA -0.076 4.266 4.350 -0.014 0.000 0.194 224 E C 1.237 177.825 176.600 -0.019 0.000 0.989 224 E CA 0.876 57.274 56.400 -0.004 0.000 0.824 224 E CB 0.022 29.704 29.700 -0.031 0.000 0.756 224 E HN 0.356 nan 8.360 nan 0.000 0.477 225 S N -0.678 115.005 115.700 -0.028 0.000 2.614 225 S HA 0.228 4.689 4.470 -0.014 0.000 0.230 225 S C 0.878 175.472 174.600 -0.010 0.000 0.952 225 S CA 0.408 58.594 58.200 -0.025 0.000 0.949 225 S CB 1.039 64.217 63.200 -0.036 0.000 0.786 225 S HN 0.457 nan 8.310 nan 0.000 0.478 226 G N 2.098 110.899 108.800 0.001 0.000 2.134 226 G HA2 -0.252 3.699 3.960 -0.014 0.000 0.209 226 G HA3 -0.252 3.699 3.960 -0.014 0.000 0.209 226 G C 0.772 175.677 174.900 0.009 0.000 0.993 226 G CA 0.232 45.335 45.100 0.006 0.000 0.669 226 G HN 0.449 nan 8.290 nan 0.000 0.519 227 R N 0.539 121.047 120.500 0.013 0.000 2.127 227 R HA 0.222 4.554 4.340 -0.014 0.000 0.238 227 R C 2.160 178.492 176.300 0.054 0.000 1.134 227 R CA 2.144 58.254 56.100 0.017 0.000 0.975 227 R CB -0.467 29.843 30.300 0.016 0.000 0.865 227 R HN 1.807 nan 8.270 nan 0.000 0.447 228 G N 0.345 109.175 108.800 0.051 0.000 2.552 228 G HA2 -0.443 3.508 3.960 -0.014 0.000 0.265 228 G HA3 -0.443 3.508 3.960 -0.014 0.000 0.265 228 G C -0.038 174.902 174.900 0.066 0.000 1.234 228 G CA 0.392 45.521 45.100 0.048 0.000 0.944 228 G HN 0.692 nan 8.290 nan 0.000 0.568 229 N N 0.321 119.048 118.700 0.045 0.000 2.389 229 N HA 0.372 5.103 4.740 -0.014 0.000 0.237 229 N C 1.500 177.019 175.510 0.015 0.000 1.148 229 N CA 0.711 53.771 53.050 0.018 0.000 0.854 229 N CB -0.022 38.448 38.487 -0.028 0.000 1.115 229 N HN 0.652 nan 8.380 nan 0.000 0.492 230 F N 0.900 120.817 119.950 -0.055 0.000 2.063 230 F HA -0.246 4.275 4.527 -0.010 0.000 0.298 230 F C 1.761 177.518 175.800 -0.071 0.000 1.109 230 F CA 1.365 59.324 58.000 -0.069 0.000 1.212 230 F CB -0.343 38.627 39.000 -0.049 0.000 0.973 230 F HN 0.265 nan 8.300 nan 0.000 0.480 231 L N 0.090 121.214 121.223 -0.165 0.000 2.012 231 L HA -0.185 4.146 4.340 -0.014 0.000 0.210 231 L C 2.517 179.189 176.870 -0.329 0.000 1.073 231 L CA 2.291 56.952 54.840 -0.298 0.000 0.748 231 L CB -1.315 40.732 42.059 -0.020 0.000 0.891 231 L HN 0.218 nan 8.230 nan 0.000 0.431 232 S N -0.431 115.131 115.700 -0.230 0.000 2.348 232 S HA -0.159 4.302 4.470 -0.014 0.000 0.221 232 S C 2.077 176.524 174.600 -0.256 0.000 1.033 232 S CA 1.174 59.239 58.200 -0.226 0.000 1.010 232 S CB -0.631 62.468 63.200 -0.170 0.000 0.891 232 S HN 0.669 nan 8.310 nan 0.000 0.442 233 A N 1.443 124.113 122.820 -0.251 0.000 1.908 233 A HA 0.032 4.344 4.320 -0.014 0.000 0.218 233 A C 2.324 179.709 177.584 -0.330 0.000 1.181 233 A CA 1.868 53.755 52.037 -0.249 0.000 0.627 233 A CB -1.061 17.826 19.000 -0.189 0.000 0.818 233 A HN 0.533 nan 8.150 nan 0.000 0.445 234 A N -1.443 121.082 122.820 -0.492 0.000 1.969 234 A HA -0.015 4.296 4.320 -0.014 0.000 0.218 234 A C 2.280 179.649 177.584 -0.359 0.000 1.169 234 A CA 2.132 53.882 52.037 -0.478 0.000 0.635 234 A CB -0.998 17.474 19.000 -0.880 0.000 0.810 234 A HN 0.425 nan 8.150 nan 0.000 0.445 235 T N -0.163 114.169 114.554 -0.369 0.000 2.770 235 T HA -0.096 4.246 4.350 -0.014 0.000 0.263 235 T C 1.610 176.062 174.700 -0.413 0.000 1.039 235 T CA 1.295 63.184 62.100 -0.352 0.000 1.142 235 T CB -0.355 68.336 68.868 -0.296 0.000 0.868 235 T HN 0.398 nan 8.240 nan 0.000 0.435 236 D N 1.116 121.301 120.400 -0.359 0.000 2.133 236 D HA -0.054 4.578 4.640 -0.014 0.000 0.195 236 D C 2.124 178.163 176.300 -0.434 0.000 0.997 236 D CA 0.816 54.592 54.000 -0.373 0.000 0.840 236 D CB -0.308 40.332 40.800 -0.267 0.000 0.947 236 D HN 0.288 nan 8.370 nan 0.000 0.452 237 L N 0.422 121.425 121.223 -0.367 0.000 2.017 237 L HA -0.200 4.132 4.340 -0.014 0.000 0.208 237 L C 2.551 179.062 176.870 -0.598 0.000 1.073 237 L CA 1.231 55.884 54.840 -0.312 0.000 0.745 237 L CB -0.388 41.623 42.059 -0.079 0.000 0.894 237 L HN -0.008 nan 8.230 nan 0.000 0.432 238 A N 0.147 122.386 122.820 -0.967 0.000 1.908 238 A HA -0.210 4.101 4.320 -0.014 0.000 0.218 238 A C 2.154 179.203 177.584 -0.890 0.000 1.181 238 A CA 1.669 52.909 52.037 -1.328 0.000 0.627 238 A CB -0.645 17.724 19.000 -1.051 0.000 0.818 238 A HN 0.380 nan 8.150 nan 0.000 0.445 239 I N -0.715 119.318 120.570 -0.895 0.000 2.163 239 I HA -0.296 3.865 4.170 -0.014 0.000 0.240 239 I C 2.824 178.379 176.117 -0.937 0.000 1.081 239 I CA 1.529 62.117 61.300 -1.186 0.000 1.353 239 I CB -0.453 36.795 38.000 -1.253 0.000 1.054 239 I HN 0.410 nan 8.210 nan 0.000 0.407 240 Q N -0.120 119.216 119.800 -0.775 0.000 2.084 240 Q HA -0.236 4.095 4.340 -0.014 0.000 0.202 240 Q C 2.221 177.880 176.000 -0.568 0.000 0.978 240 Q CA 1.843 57.154 55.803 -0.819 0.000 0.844 240 Q CB -0.266 27.673 28.738 -1.331 0.000 0.898 240 Q HN 0.427 nan 8.270 nan 0.000 0.426 241 F N 1.230 120.931 119.950 -0.416 0.000 2.084 241 F HA -0.145 4.375 4.527 -0.012 0.000 0.296 241 F C 1.761 177.492 175.800 -0.115 0.000 1.111 241 F CA 1.284 59.279 58.000 -0.008 0.000 1.224 241 F CB -0.098 38.897 39.000 -0.009 0.000 0.991 241 F HN -0.064 nan 8.300 nan 0.000 0.471 242 L N -0.110 120.966 121.223 -0.244 0.000 2.465 242 L HA -0.063 4.269 4.340 -0.014 0.000 0.224 242 L C 1.905 178.680 176.870 -0.158 0.000 1.145 242 L CA 1.033 55.736 54.840 -0.229 0.000 0.834 242 L CB -0.783 41.175 42.059 -0.169 0.000 0.944 242 L HN 0.284 nan 8.230 nan 0.000 0.451 243 S N -2.090 113.486 115.700 -0.208 0.000 2.572 243 S HA 0.087 4.549 4.470 -0.014 0.000 0.228 243 S C 1.486 176.067 174.600 -0.031 0.000 0.963 243 S CA -0.489 57.716 58.200 0.007 0.000 0.939 243 S CB 0.213 63.480 63.200 0.112 0.000 0.804 243 S HN 0.202 nan 8.310 nan 0.000 0.480 244 K N 1.788 122.121 120.400 -0.110 0.000 2.071 244 K HA -0.155 4.157 4.320 -0.014 0.000 0.217 244 K C 0.343 176.928 176.600 -0.025 0.000 1.054 244 K CA 2.023 58.273 56.287 -0.061 0.000 0.937 244 K CB -0.101 32.302 32.500 -0.162 0.000 0.719 244 K HN 0.384 nan 8.250 nan 0.000 0.454 245 D N -0.404 119.973 120.400 -0.039 0.000 2.894 245 D HA 0.058 4.689 4.640 -0.014 0.000 0.273 245 D C -0.486 175.818 176.300 0.006 0.000 1.328 245 D CA -0.025 53.965 54.000 -0.018 0.000 0.845 245 D CB 0.275 41.053 40.800 -0.037 0.000 1.072 245 D HN 0.185 nan 8.370 nan 0.000 0.484 246 N N 0.243 118.960 118.700 0.028 0.000 2.753 246 N HA -0.216 4.516 4.740 -0.014 0.000 0.251 246 N C -0.392 175.153 175.510 0.058 0.000 1.097 246 N CA 0.741 53.821 53.050 0.050 0.000 0.786 246 N CB -1.013 37.495 38.487 0.036 0.000 1.137 246 N HN 0.136 nan 8.380 nan 0.000 0.566 247 S N -0.754 114.978 115.700 0.054 0.000 2.564 247 S HA 0.617 5.079 4.470 -0.014 0.000 0.278 247 S C 0.654 175.330 174.600 0.128 0.000 1.333 247 S CA -0.046 58.193 58.200 0.064 0.000 1.048 247 S CB 0.622 63.842 63.200 0.034 0.000 0.900 247 S HN 0.546 nan 8.310 nan 0.000 0.505 248 A N 3.513 126.390 122.820 0.094 0.000 2.425 248 A HA 0.603 4.914 4.320 -0.014 0.000 0.242 248 A C -0.211 177.456 177.584 0.139 0.000 1.077 248 A CA -0.319 51.765 52.037 0.079 0.000 0.781 248 A CB -0.270 18.790 19.000 0.100 0.000 1.020 248 A HN 1.128 nan 8.150 nan 0.000 0.494 249 F N -0.956 119.082 119.950 0.147 0.000 2.626 249 F HA 0.779 5.298 4.527 -0.013 0.000 0.311 249 F C -1.281 174.696 175.800 0.295 0.000 1.088 249 F CA -1.937 56.142 58.000 0.131 0.000 0.949 249 F CB 1.313 40.336 39.000 0.038 0.000 1.322 249 F HN 0.494 nan 8.300 nan 0.000 0.461 250 F N 3.042 123.220 119.950 0.381 0.000 2.529 250 F HA 0.823 5.341 4.527 -0.014 0.000 0.320 250 F C -1.744 174.262 175.800 0.343 0.000 1.118 250 F CA -1.267 56.967 58.000 0.391 0.000 0.915 250 F CB 1.397 40.596 39.000 0.332 0.000 1.161 250 F HN 0.508 nan 8.300 nan 0.000 0.445 251 I N 7.130 127.350 120.570 -0.582 0.000 2.533 251 I HA 0.361 4.523 4.170 -0.014 0.000 0.290 251 I C -1.078 174.582 176.117 -0.762 0.000 1.056 251 I CA -0.775 60.268 61.300 -0.429 0.000 1.057 251 I CB 2.030 39.903 38.000 -0.211 0.000 1.240 251 I HN 0.533 nan 8.210 nan 0.000 0.423 252 M N 5.236 124.535 119.600 -0.502 0.000 2.167 252 M HA 0.482 4.953 4.480 -0.014 0.000 0.333 252 M C -1.264 174.920 176.300 -0.194 0.000 1.030 252 M CA -0.063 54.977 55.300 -0.434 0.000 0.963 252 M CB 1.263 33.432 32.600 -0.719 0.000 1.589 252 M HN 0.486 nan 8.290 nan 0.000 0.431 253 S N 4.072 119.697 115.700 -0.125 0.000 2.473 253 S HA 0.473 4.935 4.470 -0.014 0.000 0.307 253 S C -0.810 173.834 174.600 0.074 0.000 1.094 253 S CA -0.732 57.453 58.200 -0.025 0.000 1.070 253 S CB 1.941 65.100 63.200 -0.068 0.000 1.019 253 S HN 0.672 nan 8.310 nan 0.000 0.480 254 E N 1.977 122.243 120.200 0.110 0.000 2.176 254 E HA 0.438 4.780 4.350 -0.014 0.000 0.267 254 E C -0.152 176.527 176.600 0.132 0.000 0.893 254 E CA -0.728 55.751 56.400 0.132 0.000 0.761 254 E CB 1.173 30.934 29.700 0.102 0.000 1.133 254 E HN 0.798 nan 8.360 nan 0.000 0.409 255 G N 2.955 111.833 108.800 0.131 0.000 2.916 255 G HA2 0.048 4.000 3.960 -0.014 0.000 0.280 255 G HA3 0.048 4.000 3.960 -0.014 0.000 0.280 255 G C 0.633 175.402 174.900 -0.218 0.000 0.758 255 G CA -0.235 44.868 45.100 0.005 0.000 1.993 255 G HN 0.465 nan 8.290 nan 0.000 0.564 256 S N 1.513 117.078 115.700 -0.225 0.000 2.402 256 S HA -0.121 4.340 4.470 -0.014 0.000 0.229 256 S C 2.069 176.199 174.600 -0.784 0.000 1.021 256 S CA 0.857 58.810 58.200 -0.412 0.000 0.974 256 S CB 0.042 62.986 63.200 -0.427 0.000 0.800 256 S HN 0.695 nan 8.310 nan 0.000 0.484 257 Q N 0.052 119.411 119.800 -0.735 0.000 2.360 257 Q HA 0.287 4.619 4.340 -0.014 0.000 0.202 257 Q C 1.618 177.259 176.000 -0.598 0.000 0.915 257 Q CA -0.039 55.223 55.803 -0.901 0.000 0.943 257 Q CB -0.145 28.307 28.738 -0.476 0.000 1.064 257 Q HN 0.519 nan 8.270 nan 0.000 0.511 258 I N 1.253 121.554 120.570 -0.448 0.000 2.151 258 I HA -0.328 3.833 4.170 -0.014 0.000 0.243 258 I C 2.059 177.986 176.117 -0.317 0.000 1.080 258 I CA 1.774 62.850 61.300 -0.373 0.000 1.339 258 I CB -0.207 37.592 38.000 -0.335 0.000 1.039 258 I HN 0.224 nan 8.210 nan 0.000 0.409 259 D N 0.036 120.286 120.400 -0.250 0.000 2.178 259 D HA -0.221 4.411 4.640 -0.014 0.000 0.201 259 D C 1.927 178.318 176.300 0.150 0.000 0.980 259 D CA 1.248 55.221 54.000 -0.045 0.000 0.842 259 D CB -0.017 40.846 40.800 0.106 0.000 0.948 259 D HN 0.275 nan 8.370 nan 0.000 0.472 260 W N 0.843 122.071 121.300 -0.120 0.000 2.418 260 W HA 0.282 4.933 4.660 -0.014 0.000 0.292 260 W C 2.520 178.907 176.519 -0.220 0.000 1.213 260 W CA 0.784 58.106 57.345 -0.037 0.000 1.283 260 W CB -1.387 28.093 29.460 0.034 0.000 1.119 260 W HN 0.081 nan 8.180 nan 0.000 0.542 261 G N 0.794 109.296 108.800 -0.498 0.000 2.469 261 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.219 261 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.219 261 G C 1.887 176.707 174.900 -0.133 0.000 1.150 261 G CA 1.545 46.357 45.100 -0.479 0.000 0.763 261 G HN 0.378 nan 8.290 nan 0.000 0.561 262 G N -0.451 108.305 108.800 -0.074 0.000 2.404 262 G HA2 -0.175 3.777 3.960 -0.014 0.000 0.215 262 G HA3 -0.175 3.777 3.960 -0.014 0.000 0.215 262 G C 1.643 176.502 174.900 -0.068 0.000 1.174 262 G CA 0.964 46.086 45.100 0.037 0.000 0.780 262 G HN 0.468 nan 8.290 nan 0.000 0.537 263 H N 0.761 119.860 119.070 0.049 0.000 2.421 263 H HA 0.037 4.585 4.556 -0.013 0.000 0.298 263 H C 2.745 178.036 175.328 -0.061 0.000 1.087 263 H CA 1.143 57.209 56.048 0.031 0.000 1.330 263 H CB -0.161 29.648 29.762 0.077 0.000 1.388 263 H HN 0.393 nan 8.280 nan 0.000 0.526 264 A N 0.493 123.340 122.820 0.046 0.000 2.238 264 A HA -0.035 4.277 4.320 -0.014 0.000 0.208 264 A C 0.506 177.956 177.584 -0.223 0.000 1.177 264 A CA 0.070 52.097 52.037 -0.015 0.000 0.804 264 A CB -0.058 19.013 19.000 0.119 0.000 0.823 264 A HN 0.394 nan 8.150 nan 0.000 0.482 265 N N 0.380 118.728 118.700 -0.586 0.000 2.714 265 N HA -0.164 4.567 4.740 -0.014 0.000 0.252 265 N C -0.606 174.426 175.510 -0.797 0.000 1.014 265 N CA 1.119 53.293 53.050 -1.461 0.000 0.735 265 N CB -1.484 36.483 38.487 -0.867 0.000 0.924 265 N HN 0.625 nan 8.380 nan 0.000 0.540 266 N N -0.118 118.376 118.700 -0.344 0.000 2.621 266 N HA 0.514 5.246 4.740 -0.014 0.000 0.237 266 N C 0.772 176.441 175.510 0.266 0.000 0.997 266 N CA 0.197 53.285 53.050 0.063 0.000 0.918 266 N CB 0.999 39.597 38.487 0.186 0.000 1.122 266 N HN 0.213 nan 8.380 nan 0.000 0.510 267 A N 2.522 125.580 122.820 0.397 0.000 1.930 267 A HA -0.134 4.177 4.320 -0.014 0.000 0.217 267 A C 2.065 179.747 177.584 0.164 0.000 1.175 267 A CA 1.969 54.242 52.037 0.393 0.000 0.627 267 A CB -0.542 18.657 19.000 0.333 0.000 0.815 267 A HN 0.721 nan 8.150 nan 0.000 0.443 268 S N -1.746 114.038 115.700 0.139 0.000 2.406 268 S HA -0.168 4.294 4.470 -0.014 0.000 0.228 268 S C 1.975 176.673 174.600 0.164 0.000 1.020 268 S CA 1.245 59.503 58.200 0.095 0.000 0.965 268 S CB -0.679 62.571 63.200 0.083 0.000 0.798 268 S HN 0.554 nan 8.310 nan 0.000 0.488 269 Y N 2.472 122.796 120.300 0.040 0.000 2.114 269 Y HA 0.036 4.578 4.550 -0.014 0.000 0.284 269 Y C 2.141 178.049 175.900 0.014 0.000 1.143 269 Y CA 1.166 59.288 58.100 0.036 0.000 1.135 269 Y CB -1.070 37.422 38.460 0.053 0.000 0.980 269 Y HN 0.360 nan 8.280 nan 0.000 0.499 270 L N -0.365 120.857 121.223 -0.002 0.000 2.042 270 L HA -0.241 4.091 4.340 -0.014 0.000 0.210 270 L C 2.372 179.148 176.870 -0.158 0.000 1.076 270 L CA 1.856 56.580 54.840 -0.193 0.000 0.749 270 L CB -0.468 41.474 42.059 -0.195 0.000 0.893 270 L HN 0.254 nan 8.230 nan 0.000 0.432 271 I N -0.671 119.843 120.570 -0.094 0.000 2.286 271 I HA -0.259 3.903 4.170 -0.014 0.000 0.245 271 I C 2.732 178.862 176.117 0.022 0.000 1.104 271 I CA 1.253 62.513 61.300 -0.067 0.000 1.397 271 I CB -0.307 37.628 38.000 -0.109 0.000 1.072 271 I HN 0.428 nan 8.210 nan 0.000 0.417 272 S N 0.532 116.268 115.700 0.059 0.000 2.368 272 S HA -0.179 4.282 4.470 -0.014 0.000 0.225 272 S C 1.844 176.493 174.600 0.083 0.000 1.030 272 S CA 0.976 59.229 58.200 0.088 0.000 0.999 272 S CB -0.394 62.874 63.200 0.113 0.000 0.844 272 S HN 0.375 nan 8.310 nan 0.000 0.459 273 E N 1.233 121.473 120.200 0.068 0.000 2.072 273 E HA 0.026 4.368 4.350 -0.014 0.000 0.191 273 E C 2.055 178.673 176.600 0.031 0.000 0.985 273 E CA 0.929 57.347 56.400 0.031 0.000 0.801 273 E CB -0.483 29.175 29.700 -0.069 0.000 0.750 273 E HN 0.662 nan 8.360 nan 0.000 0.452 274 I N 1.471 122.041 120.570 0.001 0.000 2.439 274 I HA -0.224 3.938 4.170 -0.014 0.000 0.251 274 I C 1.558 177.773 176.117 0.163 0.000 1.139 274 I CA 0.799 62.142 61.300 0.071 0.000 1.438 274 I CB 0.068 38.075 38.000 0.012 0.000 1.085 274 I HN -0.041 nan 8.210 nan 0.000 0.427 275 N N 0.915 119.682 118.700 0.112 0.000 2.120 275 N HA -0.235 4.496 4.740 -0.014 0.000 0.188 275 N C 1.491 177.039 175.510 0.064 0.000 1.024 275 N CA 1.727 54.834 53.050 0.095 0.000 0.852 275 N CB -0.528 38.007 38.487 0.080 0.000 1.003 275 N HN 0.462 nan 8.380 nan 0.000 0.424 276 D N 0.014 120.458 120.400 0.073 0.000 2.104 276 D HA -0.180 4.451 4.640 -0.014 0.000 0.194 276 D C 1.801 178.133 176.300 0.055 0.000 0.994 276 D CA 0.837 54.870 54.000 0.054 0.000 0.830 276 D CB -0.276 40.568 40.800 0.073 0.000 0.959 276 D HN 0.177 nan 8.370 nan 0.000 0.452 277 F N 0.882 120.805 119.950 -0.044 0.000 2.161 277 F HA -0.142 4.376 4.527 -0.014 0.000 0.300 277 F C 1.877 177.605 175.800 -0.120 0.000 1.089 277 F CA 2.013 59.972 58.000 -0.068 0.000 1.282 277 F CB -0.576 38.398 39.000 -0.044 0.000 1.010 277 F HN -0.009 nan 8.300 nan 0.000 0.485 278 D N -0.326 120.032 120.400 -0.070 0.000 2.178 278 D HA -0.182 4.450 4.640 -0.014 0.000 0.202 278 D C 1.745 177.867 176.300 -0.297 0.000 0.974 278 D CA 1.511 55.349 54.000 -0.269 0.000 0.841 278 D CB -0.206 40.542 40.800 -0.086 0.000 0.953 278 D HN 0.236 nan 8.370 nan 0.000 0.478 279 D N 0.049 120.335 120.400 -0.190 0.000 2.104 279 D HA -0.158 4.474 4.640 -0.014 0.000 0.194 279 D C 2.046 178.196 176.300 -0.250 0.000 0.994 279 D CA 1.485 55.372 54.000 -0.187 0.000 0.830 279 D CB -0.641 40.088 40.800 -0.118 0.000 0.959 279 D HN 0.321 nan 8.370 nan 0.000 0.452 280 A N 0.667 123.310 122.820 -0.295 0.000 1.978 280 A HA -0.167 4.144 4.320 -0.014 0.000 0.220 280 A C 2.380 179.717 177.584 -0.413 0.000 1.170 280 A CA 0.947 52.779 52.037 -0.342 0.000 0.636 280 A CB -0.738 18.044 19.000 -0.364 0.000 0.810 280 A HN 0.235 nan 8.150 nan 0.000 0.448 281 I N -0.551 119.690 120.570 -0.548 0.000 2.226 281 I HA -0.204 3.958 4.170 -0.014 0.000 0.245 281 I C 2.682 178.581 176.117 -0.365 0.000 1.100 281 I CA 1.130 62.130 61.300 -0.499 0.000 1.374 281 I CB -0.622 37.007 38.000 -0.619 0.000 1.057 281 I HN 0.413 nan 8.210 nan 0.000 0.413 282 G N 0.224 108.820 108.800 -0.340 0.000 2.402 282 G HA2 -0.215 3.737 3.960 -0.014 0.000 0.216 282 G HA3 -0.215 3.737 3.960 -0.014 0.000 0.216 282 G C 1.625 176.388 174.900 -0.229 0.000 1.162 282 G CA 1.274 46.205 45.100 -0.282 0.000 0.777 282 G HN 0.264 nan 8.290 nan 0.000 0.539 283 T N 1.888 116.316 114.554 -0.211 0.000 2.624 283 T HA -0.163 4.179 4.350 -0.014 0.000 0.268 283 T C 2.803 177.428 174.700 -0.125 0.000 1.041 283 T CA 1.996 63.994 62.100 -0.169 0.000 1.159 283 T CB -0.540 68.213 68.868 -0.191 0.000 0.863 283 T HN 0.393 nan 8.240 nan 0.000 0.434 284 A N 0.908 123.637 122.820 -0.151 0.000 1.908 284 A HA -0.008 4.303 4.320 -0.014 0.000 0.218 284 A C 2.359 179.922 177.584 -0.035 0.000 1.181 284 A CA 1.337 53.332 52.037 -0.071 0.000 0.627 284 A CB -0.826 18.113 19.000 -0.102 0.000 0.818 284 A HN 0.492 nan 8.150 nan 0.000 0.445 285 L N -1.170 119.950 121.223 -0.172 0.000 2.109 285 L HA -0.102 4.230 4.340 -0.014 0.000 0.207 285 L C 3.075 179.795 176.870 -0.249 0.000 1.086 285 L CA 0.805 55.472 54.840 -0.288 0.000 0.760 285 L CB -0.510 41.247 42.059 -0.503 0.000 0.910 285 L HN 0.454 nan 8.230 nan 0.000 0.437 286 A N 0.070 122.780 122.820 -0.183 0.000 1.902 286 A HA -0.273 4.038 4.320 -0.014 0.000 0.217 286 A C 2.140 179.669 177.584 -0.092 0.000 1.181 286 A CA 1.506 53.456 52.037 -0.144 0.000 0.623 286 A CB -0.750 18.181 19.000 -0.116 0.000 0.818 286 A HN 0.403 nan 8.150 nan 0.000 0.443 287 F N 1.036 120.912 119.950 -0.123 0.000 2.102 287 F HA -0.033 4.487 4.527 -0.013 0.000 0.298 287 F C 2.498 178.278 175.800 -0.034 0.000 1.105 287 F CA 1.286 59.240 58.000 -0.077 0.000 1.239 287 F CB -0.572 38.386 39.000 -0.071 0.000 0.991 287 F HN 0.237 nan 8.300 nan 0.000 0.474 288 A N 0.404 123.158 122.820 -0.111 0.000 1.902 288 A HA -0.197 4.115 4.320 -0.014 0.000 0.217 288 A C 2.282 179.795 177.584 -0.119 0.000 1.181 288 A CA 1.875 53.849 52.037 -0.106 0.000 0.623 288 A CB -0.740 18.333 19.000 0.122 0.000 0.818 288 A HN 0.472 nan 8.150 nan 0.000 0.443 289 K N -0.443 119.891 120.400 -0.110 0.000 2.026 289 K HA -0.173 4.138 4.320 -0.014 0.000 0.208 289 K C 2.258 178.788 176.600 -0.117 0.000 1.048 289 K CA 1.701 57.951 56.287 -0.061 0.000 0.929 289 K CB -0.162 32.246 32.500 -0.153 0.000 0.713 289 K HN 0.528 nan 8.250 nan 0.000 0.439 290 K N 1.332 121.613 120.400 -0.199 0.000 2.026 290 K HA -0.221 4.091 4.320 -0.014 0.000 0.208 290 K C 1.802 178.244 176.600 -0.262 0.000 1.048 290 K CA 2.167 58.329 56.287 -0.210 0.000 0.929 290 K CB -0.138 32.237 32.500 -0.208 0.000 0.713 290 K HN 0.035 nan 8.250 nan 0.000 0.439 291 D N -1.288 118.837 120.400 -0.458 0.000 2.117 291 D HA -0.113 4.519 4.640 -0.014 0.000 0.197 291 D C 1.227 177.395 176.300 -0.220 0.000 0.987 291 D CA 2.168 55.900 54.000 -0.447 0.000 0.829 291 D CB -0.075 40.234 40.800 -0.818 0.000 0.961 291 D HN 0.512 nan 8.370 nan 0.000 0.460 292 G N -0.034 108.665 108.800 -0.169 0.000 2.220 292 G HA2 -0.361 3.591 3.960 -0.014 0.000 0.269 292 G HA3 -0.361 3.591 3.960 -0.014 0.000 0.269 292 G C 1.001 175.849 174.900 -0.087 0.000 0.977 292 G CA 0.702 45.744 45.100 -0.097 0.000 0.634 292 G HN 0.446 nan 8.290 nan 0.000 0.539 293 N N 0.375 119.021 118.700 -0.090 0.000 2.291 293 N HA 0.264 4.996 4.740 -0.014 0.000 0.244 293 N C -0.439 175.035 175.510 -0.060 0.000 1.216 293 N CA 0.538 53.548 53.050 -0.066 0.000 0.879 293 N CB 0.637 39.096 38.487 -0.047 0.000 1.167 293 N HN 0.256 nan 8.380 nan 0.000 0.515 294 T N 0.769 115.296 114.554 -0.045 0.000 2.792 294 T HA 0.368 4.709 4.350 -0.014 0.000 0.280 294 T C -0.639 174.068 174.700 0.011 0.000 0.990 294 T CA -0.483 61.617 62.100 0.000 0.000 0.960 294 T CB 1.850 70.801 68.868 0.139 0.000 0.939 294 T HN 0.035 nan 8.240 nan 0.000 0.439 295 L N 5.118 126.332 121.223 -0.016 0.000 2.292 295 L HA 0.703 5.035 4.340 -0.014 0.000 0.284 295 L C -0.964 175.919 176.870 0.022 0.000 1.065 295 L CA -0.244 54.586 54.840 -0.018 0.000 0.806 295 L CB 0.848 42.866 42.059 -0.069 0.000 1.175 295 L HN 0.421 nan 8.230 nan 0.000 0.431 296 V N 6.967 126.931 119.914 0.084 0.000 2.409 296 V HA 0.483 4.595 4.120 -0.014 0.000 0.291 296 V C -0.031 176.104 176.094 0.069 0.000 1.020 296 V CA -0.370 61.995 62.300 0.108 0.000 0.848 296 V CB 1.411 33.352 31.823 0.198 0.000 0.990 296 V HN 0.640 nan 8.190 nan 0.000 0.430 297 I N 4.995 125.532 120.570 -0.054 0.000 2.406 297 I HA 0.550 4.712 4.170 -0.014 0.000 0.290 297 I C -0.630 175.454 176.117 -0.055 0.000 0.999 297 I CA -0.737 60.466 61.300 -0.161 0.000 1.124 297 I CB 2.162 39.966 38.000 -0.327 0.000 1.289 297 I HN 0.288 nan 8.210 nan 0.000 0.441 298 V N 4.943 124.836 119.914 -0.037 0.000 2.495 298 V HA 0.723 4.835 4.120 -0.014 0.000 0.298 298 V C -0.081 176.114 176.094 0.169 0.000 1.031 298 V CA -0.252 62.109 62.300 0.101 0.000 0.871 298 V CB 1.721 33.597 31.823 0.090 0.000 0.988 298 V HN 0.865 nan 8.190 nan 0.000 0.432 299 T N 2.711 117.359 114.554 0.157 0.000 2.661 299 T HA 0.594 4.936 4.350 -0.014 0.000 0.305 299 T C -1.099 173.656 174.700 0.092 0.000 1.441 299 T CA -0.218 61.945 62.100 0.105 0.000 0.999 299 T CB 2.066 70.902 68.868 -0.052 0.000 1.650 299 T HN 0.653 nan 8.240 nan 0.000 0.489 300 S N 0.628 116.386 115.700 0.097 0.000 2.634 300 S HA 0.401 4.863 4.470 -0.014 0.000 0.296 300 S C 0.255 174.984 174.600 0.216 0.000 1.104 300 S CA -0.615 57.616 58.200 0.052 0.000 0.920 300 S CB 1.703 64.865 63.200 -0.063 0.000 1.111 300 S HN 0.883 nan 8.310 nan 0.000 0.493 301 D N 0.181 120.627 120.400 0.076 0.000 2.194 301 D HA 0.041 4.673 4.640 -0.014 0.000 0.204 301 D C 0.443 176.710 176.300 -0.055 0.000 0.964 301 D CA 1.339 55.369 54.000 0.049 0.000 0.846 301 D CB -0.256 40.548 40.800 0.007 0.000 0.962 301 D HN 0.805 nan 8.370 nan 0.000 0.490 302 H N -3.980 115.077 119.070 -0.022 0.000 2.883 302 H HA 0.430 4.977 4.556 -0.014 0.000 0.266 302 H C -1.349 173.924 175.328 -0.092 0.000 1.446 302 H CA -1.080 54.931 56.048 -0.063 0.000 1.179 302 H CB 0.408 30.093 29.762 -0.129 0.000 1.806 302 H HN -0.131 nan 8.280 nan 0.000 0.467 303 E N 0.449 120.712 120.200 0.106 0.000 2.248 303 E HA 0.500 4.842 4.350 -0.014 0.000 0.272 303 E C -0.872 175.842 176.600 0.189 0.000 1.008 303 E CA -0.532 55.916 56.400 0.081 0.000 0.856 303 E CB 1.573 31.325 29.700 0.087 0.000 1.120 303 E HN 0.657 nan 8.360 nan 0.000 0.397 304 T N 1.032 115.648 114.554 0.103 0.000 2.886 304 T HA 0.528 4.870 4.350 -0.014 0.000 0.292 304 T C 0.449 175.247 174.700 0.165 0.000 1.012 304 T CA 0.004 62.169 62.100 0.108 0.000 0.982 304 T CB 1.505 70.353 68.868 -0.032 0.000 1.018 304 T HN 0.615 nan 8.240 nan 0.000 0.451 305 G N 1.547 110.467 108.800 0.200 0.000 2.175 305 G HA2 -0.052 3.900 3.960 -0.014 0.000 0.244 305 G HA3 -0.052 3.900 3.960 -0.014 0.000 0.244 305 G C 0.998 176.127 174.900 0.382 0.000 0.982 305 G CA 0.253 45.570 45.100 0.362 0.000 0.641 305 G HN 1.973 nan 8.290 nan 0.000 0.527 306 G N -0.211 108.728 108.800 0.232 0.000 2.379 306 G HA2 -0.075 3.877 3.960 -0.014 0.000 0.297 306 G HA3 -0.075 3.877 3.960 -0.014 0.000 0.297 306 G C 0.366 175.316 174.900 0.084 0.000 1.004 306 G CA 0.659 45.846 45.100 0.145 0.000 0.921 306 G HN 2.006 nan 8.290 nan 0.000 0.511 307 F N 1.614 121.508 119.950 -0.094 0.000 2.608 307 F HA 0.462 4.981 4.527 -0.013 0.000 0.380 307 F C 0.559 176.180 175.800 -0.299 0.000 1.083 307 F CA 0.889 58.617 58.000 -0.455 0.000 1.266 307 F CB 0.779 39.552 39.000 -0.377 0.000 1.076 307 F HN 0.073 nan 8.300 nan 0.000 0.574 308 T N 7.847 121.837 114.554 -0.939 0.000 2.881 308 T HA 0.343 4.685 4.350 -0.014 0.000 0.290 308 T C -0.068 174.145 174.700 -0.811 0.000 1.000 308 T CA -0.669 61.043 62.100 -0.646 0.000 0.978 308 T CB 1.299 69.948 68.868 -0.365 0.000 0.997 308 T HN 0.526 nan 8.240 nan 0.000 0.443 309 L N 2.743 123.624 121.223 -0.570 0.000 2.533 309 L HA 0.423 4.755 4.340 -0.014 0.000 0.239 309 L C 1.185 177.846 176.870 -0.349 0.000 1.376 309 L CA -0.523 54.056 54.840 -0.436 0.000 1.240 309 L CB -0.797 41.084 42.059 -0.296 0.000 1.487 309 L HN 0.706 nan 8.230 nan 0.000 0.419 310 A N 0.941 123.561 122.820 -0.333 0.000 2.386 310 A HA 0.635 4.947 4.320 -0.014 0.000 0.246 310 A C 0.735 178.170 177.584 -0.248 0.000 1.089 310 A CA -0.053 51.823 52.037 -0.268 0.000 0.790 310 A CB 0.422 19.295 19.000 -0.213 0.000 1.042 310 A HN 0.537 nan 8.150 nan 0.000 0.497 311 A N 0.649 123.313 122.820 -0.260 0.000 2.445 311 A HA 0.427 4.739 4.320 -0.014 0.000 0.242 311 A C 0.643 178.165 177.584 -0.104 0.000 1.075 311 A CA -0.028 51.887 52.037 -0.204 0.000 0.777 311 A CB -0.100 18.793 19.000 -0.179 0.000 1.013 311 A HN 0.912 nan 8.150 nan 0.000 0.493 312 K N 1.203 121.562 120.400 -0.069 0.000 2.524 312 K HA 0.013 4.325 4.320 -0.014 0.000 0.279 312 K C -0.076 176.469 176.600 -0.091 0.000 0.993 312 K CA 0.640 56.891 56.287 -0.059 0.000 1.030 312 K CB 0.262 32.742 32.500 -0.034 0.000 0.891 312 K HN 0.607 nan 8.250 nan 0.000 0.488 313 K N 3.434 123.771 120.400 -0.104 0.000 2.213 313 K HA 0.198 4.509 4.320 -0.014 0.000 0.270 313 K C -0.937 175.526 176.600 -0.228 0.000 1.002 313 K CA -0.779 55.415 56.287 -0.155 0.000 0.868 313 K CB 0.756 33.202 32.500 -0.091 0.000 1.093 313 K HN 0.599 nan 8.250 nan 0.000 0.454 314 N N 1.683 120.106 118.700 -0.461 0.000 2.362 314 N HA 0.286 5.018 4.740 -0.014 0.000 0.299 314 N C -0.816 174.513 175.510 -0.301 0.000 1.170 314 N CA -0.585 52.184 53.050 -0.467 0.000 0.825 314 N CB 1.676 39.711 38.487 -0.754 0.000 1.299 314 N HN 0.506 nan 8.380 nan 0.000 0.502 315 K N 0.780 121.144 120.400 -0.061 0.000 2.227 315 K HA 0.337 4.649 4.320 -0.014 0.000 0.280 315 K C 0.355 177.088 176.600 0.222 0.000 1.041 315 K CA -0.501 55.830 56.287 0.074 0.000 0.905 315 K CB 0.743 33.271 32.500 0.046 0.000 1.068 315 K HN 0.526 nan 8.250 nan 0.000 0.470 322 Y N -1.188 119.126 120.300 0.024 0.000 2.644 322 Y HA 0.743 5.285 4.550 -0.013 0.000 0.338 322 Y C -0.519 175.409 175.900 0.046 0.000 1.119 322 Y CA -1.106 57.010 58.100 0.027 0.000 1.060 322 Y CB 1.214 39.681 38.460 0.012 0.000 1.294 322 Y HN 0.098 nan 8.280 nan 0.000 0.472 323 S N 1.151 116.926 115.700 0.126 0.000 2.554 323 S HA 0.265 4.726 4.470 -0.014 0.000 0.278 323 S C -1.274 173.430 174.600 0.172 0.000 1.242 323 S CA -0.483 57.788 58.200 0.117 0.000 1.051 323 S CB 0.762 64.160 63.200 0.329 0.000 0.986 323 S HN 0.659 nan 8.310 nan 0.000 0.502 324 D N 1.018 121.490 120.400 0.119 0.000 2.454 324 D HA 0.248 4.879 4.640 -0.014 0.000 0.247 324 D C -0.239 176.202 176.300 0.235 0.000 1.129 324 D CA -0.576 53.527 54.000 0.172 0.000 0.877 324 D CB 0.205 41.047 40.800 0.071 0.000 1.082 324 D HN 0.391 nan 8.370 nan 0.000 0.537 325 Y N 1.535 121.841 120.300 0.009 0.000 2.574 325 Y HA -0.106 4.436 4.550 -0.014 0.000 0.294 325 Y C 2.542 178.434 175.900 -0.012 0.000 1.142 325 Y CA 1.362 59.456 58.100 -0.010 0.000 1.314 325 Y CB -0.663 37.797 38.460 -0.001 0.000 0.991 325 Y HN 0.502 nan 8.280 nan 0.000 0.555 326 T N -3.924 110.718 114.554 0.146 0.000 2.962 326 T HA -0.012 4.329 4.350 -0.014 0.000 0.270 326 T C 0.924 175.643 174.700 0.031 0.000 1.088 326 T CA 0.766 62.914 62.100 0.080 0.000 1.127 326 T CB -0.130 68.780 68.868 0.069 0.000 0.883 326 T HN 0.150 nan 8.240 nan 0.000 0.493 327 S N -0.454 115.253 115.700 0.012 0.000 2.549 327 S HA 0.634 5.095 4.470 -0.014 0.000 0.280 327 S C -0.965 173.602 174.600 -0.055 0.000 1.109 327 S CA -1.134 57.056 58.200 -0.016 0.000 0.905 327 S CB 1.176 64.383 63.200 0.012 0.000 1.081 327 S HN 0.355 nan 8.310 nan 0.000 0.477 328 I N 3.014 123.547 120.570 -0.063 0.000 2.365 328 I HA 0.469 4.631 4.170 -0.014 0.000 0.291 328 I C 0.864 177.003 176.117 0.037 0.000 1.004 328 I CA -0.358 60.907 61.300 -0.058 0.000 1.311 328 I CB 1.402 39.352 38.000 -0.084 0.000 1.401 328 I HN 0.813 nan 8.210 nan 0.000 0.491 329 G N 6.833 115.608 108.800 -0.041 0.000 2.866 329 G HA2 0.522 4.474 3.960 -0.014 0.000 0.318 329 G HA3 0.522 4.474 3.960 -0.014 0.000 0.318 329 G C -2.829 171.997 174.900 -0.122 0.000 1.336 329 G CA -1.228 43.850 45.100 -0.037 0.000 1.067 329 G HN 0.276 nan 8.290 nan 0.000 0.515 330 P HA 0.161 nan 4.420 nan 0.000 0.264 330 P C 0.179 177.284 177.300 -0.325 0.000 1.193 330 P CA 0.236 63.101 63.100 -0.391 0.000 0.763 330 P CB 1.125 32.624 31.700 -0.336 0.000 0.810 331 S N 2.074 117.473 115.700 -0.501 0.000 2.661 331 S HA 0.827 5.288 4.470 -0.014 0.000 0.285 331 S C -1.199 173.155 174.600 -0.411 0.000 1.138 331 S CA -0.700 57.353 58.200 -0.244 0.000 0.855 331 S CB 1.214 64.339 63.200 -0.126 0.000 1.136 331 S HN 0.172 nan 8.310 nan 0.000 0.484 332 F N 0.118 120.062 119.950 -0.009 0.000 2.613 332 F HA 0.603 5.122 4.527 -0.013 0.000 0.314 332 F C 1.104 176.920 175.800 0.026 0.000 1.075 332 F CA -0.640 57.383 58.000 0.037 0.000 0.945 332 F CB 2.685 41.736 39.000 0.085 0.000 1.310 332 F HN 0.803 nan 8.300 nan 0.000 0.467 333 S N -1.493 114.349 115.700 0.237 0.000 2.632 333 S HA 0.292 4.754 4.470 -0.014 0.000 0.237 333 S C 0.078 174.759 174.600 0.134 0.000 1.037 333 S CA 0.073 58.359 58.200 0.144 0.000 1.009 333 S CB 0.578 63.829 63.200 0.085 0.000 0.974 333 S HN 0.725 nan 8.310 nan 0.000 0.544 334 T N -0.788 113.868 114.554 0.171 0.000 2.821 334 T HA 0.597 4.938 4.350 -0.014 0.000 0.306 334 T C 0.309 175.086 174.700 0.128 0.000 1.313 334 T CA 0.114 62.290 62.100 0.127 0.000 1.012 334 T CB 1.281 70.217 68.868 0.113 0.000 1.298 334 T HN 0.156 nan 8.240 nan 0.000 0.502 335 G N 0.244 109.106 108.800 0.104 0.000 3.159 335 G HA2 0.534 4.485 3.960 -0.014 0.000 0.232 335 G HA3 0.534 4.485 3.960 -0.014 0.000 0.232 335 G C 0.592 175.637 174.900 0.241 0.000 1.116 335 G CA 0.332 45.505 45.100 0.122 0.000 0.767 335 G HN 0.962 nan 8.290 nan 0.000 0.547 336 G N -1.052 107.853 108.800 0.175 0.000 2.938 336 G HA2 0.536 4.487 3.960 -0.014 0.000 0.258 336 G HA3 0.536 4.487 3.960 -0.014 0.000 0.258 336 G C -0.888 174.120 174.900 0.180 0.000 1.356 336 G CA -0.882 44.323 45.100 0.174 0.000 1.052 336 G HN 0.340 nan 8.290 nan 0.000 0.550 337 H N -1.012 118.075 119.070 0.028 0.000 2.603 337 H HA 0.458 5.005 4.556 -0.014 0.000 0.370 337 H C 0.472 175.811 175.328 0.019 0.000 1.225 337 H CA 0.053 56.077 56.048 -0.040 0.000 1.410 337 H CB 1.312 30.912 29.762 -0.270 0.000 1.495 337 H HN 0.560 nan 8.280 nan 0.000 0.602 338 S N -0.081 115.730 115.700 0.185 0.000 2.667 338 S HA 0.589 5.051 4.470 -0.014 0.000 0.292 338 S C 0.157 174.823 174.600 0.109 0.000 1.126 338 S CA -0.535 57.739 58.200 0.124 0.000 0.881 338 S CB 1.870 65.134 63.200 0.107 0.000 1.132 338 S HN 0.723 nan 8.310 nan 0.000 0.492 339 A N 0.624 123.491 122.820 0.078 0.000 2.460 339 A HA 0.455 4.767 4.320 -0.014 0.000 0.258 339 A C 0.921 178.536 177.584 0.053 0.000 1.300 339 A CA -0.032 52.044 52.037 0.065 0.000 0.913 339 A CB -0.894 18.135 19.000 0.049 0.000 1.031 339 A HN 0.887 nan 8.150 nan 0.000 0.512 340 T N 0.769 115.355 114.554 0.055 0.000 2.937 340 T HA 0.296 4.638 4.350 -0.014 0.000 0.316 340 T C 0.431 175.147 174.700 0.027 0.000 1.079 340 T CA -0.039 62.082 62.100 0.035 0.000 1.131 340 T CB -0.232 68.656 68.868 0.034 0.000 1.000 340 T HN 0.316 nan 8.240 nan 0.000 0.549 341 L N 4.097 125.324 121.223 0.006 0.000 2.499 341 L HA 0.225 4.557 4.340 -0.014 0.000 0.281 341 L C 0.380 177.241 176.870 -0.016 0.000 1.234 341 L CA -0.350 54.482 54.840 -0.014 0.000 0.839 341 L CB 0.138 42.173 42.059 -0.039 0.000 1.104 341 L HN 0.520 nan 8.230 nan 0.000 0.500 342 I N 2.319 122.873 120.570 -0.027 0.000 2.509 342 I HA 0.383 4.545 4.170 -0.014 0.000 0.293 342 I C -2.251 173.819 176.117 -0.078 0.000 1.020 342 I CA -2.573 58.717 61.300 -0.017 0.000 1.088 342 I CB 1.705 39.724 38.000 0.031 0.000 1.267 342 I HN 0.237 nan 8.210 nan 0.000 0.430 343 P HA 0.226 nan 4.420 nan 0.000 0.271 343 P C -0.663 176.439 177.300 -0.329 0.000 1.218 343 P CA -0.181 62.753 63.100 -0.278 0.000 0.780 343 P CB 0.854 32.369 31.700 -0.308 0.000 0.901 344 V N 3.706 123.328 119.914 -0.486 0.000 2.540 344 V HA 0.455 4.567 4.120 -0.014 0.000 0.302 344 V C -0.417 175.300 176.094 -0.628 0.000 1.035 344 V CA -0.338 61.771 62.300 -0.319 0.000 0.873 344 V CB 1.001 32.783 31.823 -0.069 0.000 0.992 344 V HN 0.339 nan 8.190 nan 0.000 0.428 345 F N 2.541 122.327 119.950 -0.274 0.000 2.495 345 F HA 0.858 5.377 4.527 -0.014 0.000 0.327 345 F C 0.366 175.845 175.800 -0.536 0.000 1.103 345 F CA -0.604 57.034 58.000 -0.603 0.000 0.949 345 F CB 2.096 40.242 39.000 -1.422 0.000 1.142 345 F HN 0.570 nan 8.300 nan 0.000 0.457 346 A N 2.927 125.730 122.820 -0.027 0.000 2.427 346 A HA 0.713 5.025 4.320 -0.014 0.000 0.298 346 A C -2.329 175.530 177.584 0.458 0.000 1.036 346 A CA -0.633 51.471 52.037 0.112 0.000 0.701 346 A CB 1.144 20.096 19.000 -0.079 0.000 1.250 346 A HN 0.753 nan 8.150 nan 0.000 0.412 347 Y N 1.410 121.903 120.300 0.322 0.000 2.492 347 Y HA 0.643 5.185 4.550 -0.014 0.000 0.346 347 Y C 0.313 176.254 175.900 0.068 0.000 0.997 347 Y CA 0.583 58.800 58.100 0.195 0.000 1.025 347 Y CB 1.975 40.472 38.460 0.062 0.000 1.263 347 Y HN 2.108 nan 8.280 nan 0.000 0.454 348 G N 3.989 112.324 108.800 -0.775 0.000 2.434 348 G HA2 -0.063 3.888 3.960 -0.014 0.000 0.671 348 G HA3 -0.063 3.888 3.960 -0.014 0.000 0.671 348 G C -3.248 171.500 174.900 -0.254 0.000 1.280 348 G CA -1.182 43.643 45.100 -0.459 0.000 0.975 348 G HN 0.533 nan 8.290 nan 0.000 0.510 349 P HA 0.381 nan 4.420 nan 0.000 0.264 349 P C 1.080 178.346 177.300 -0.057 0.000 1.193 349 P CA 2.104 65.141 63.100 -0.105 0.000 0.763 349 P CB 0.763 32.410 31.700 -0.090 0.000 0.810 350 G N 2.628 111.412 108.800 -0.027 0.000 2.184 350 G HA2 -0.332 3.620 3.960 -0.014 0.000 0.264 350 G HA3 -0.332 3.620 3.960 -0.014 0.000 0.264 350 G C 1.275 176.270 174.900 0.157 0.000 0.975 350 G CA 0.674 45.797 45.100 0.037 0.000 0.642 350 G HN 0.581 nan 8.290 nan 0.000 0.536 351 S N -0.005 115.762 115.700 0.111 0.000 2.419 351 S HA -0.070 4.391 4.470 -0.014 0.000 0.233 351 S C 1.692 176.447 174.600 0.257 0.000 1.016 351 S CA 1.812 60.127 58.200 0.190 0.000 0.974 351 S CB -0.179 63.060 63.200 0.064 0.000 0.786 351 S HN 0.525 nan 8.310 nan 0.000 0.492 352 E N 1.342 121.621 120.200 0.130 0.000 2.209 352 E HA -0.101 4.241 4.350 -0.014 0.000 0.196 352 E C 1.909 178.542 176.600 0.055 0.000 0.993 352 E CA 1.113 57.565 56.400 0.087 0.000 0.819 352 E CB -0.321 29.397 29.700 0.030 0.000 0.745 352 E HN 0.599 nan 8.360 nan 0.000 0.477 353 E N -0.535 119.670 120.200 0.008 0.000 2.265 353 E HA -0.117 4.225 4.350 -0.014 0.000 0.196 353 E C 0.417 176.756 176.600 -0.435 0.000 0.996 353 E CA 0.749 56.992 56.400 -0.262 0.000 0.832 353 E CB -0.091 29.340 29.700 -0.450 0.000 0.756 353 E HN 0.317 nan 8.360 nan 0.000 0.491 354 F N 0.144 120.080 119.950 -0.024 0.000 2.660 354 F HA 0.230 4.748 4.527 -0.014 0.000 0.302 354 F C 1.001 176.928 175.800 0.213 0.000 1.103 354 F CA -0.445 57.590 58.000 0.058 0.000 1.340 354 F CB -0.195 38.855 39.000 0.083 0.000 1.048 354 F HN -0.027 nan 8.300 nan 0.000 0.551 355 I N -1.770 118.943 120.570 0.239 0.000 3.110 355 I HA 0.856 5.018 4.170 -0.014 0.000 0.314 355 I C 0.896 177.150 176.117 0.228 0.000 1.020 355 I CA -0.319 61.096 61.300 0.192 0.000 1.169 355 I CB 0.408 38.474 38.000 0.110 0.000 1.437 355 I HN 0.214 nan 8.210 nan 0.000 0.595 356 G N 2.644 111.530 108.800 0.143 0.000 2.698 356 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.225 356 G HA3 -0.126 3.826 3.960 -0.014 0.000 0.225 356 G C -0.938 174.032 174.900 0.116 0.000 1.345 356 G CA -0.311 44.870 45.100 0.136 0.000 0.871 356 G HN 0.857 nan 8.290 nan 0.000 0.540 357 I N 1.384 122.013 120.570 0.098 0.000 2.389 357 I HA 0.639 4.801 4.170 -0.014 0.000 0.288 357 I C 0.033 176.203 176.117 0.087 0.000 0.999 357 I CA -0.771 60.512 61.300 -0.028 0.000 1.129 357 I CB 1.433 39.417 38.000 -0.027 0.000 1.288 357 I HN 0.721 nan 8.210 nan 0.000 0.444 358 Y N 3.117 123.437 120.300 0.032 0.000 2.655 358 Y HA 0.568 5.109 4.550 -0.014 0.000 0.336 358 Y C -0.605 175.336 175.900 0.067 0.000 1.154 358 Y CA -1.449 56.675 58.100 0.041 0.000 1.055 358 Y CB 0.623 39.106 38.460 0.039 0.000 1.295 358 Y HN 0.287 nan 8.280 nan 0.000 0.465 359 E N 1.720 122.077 120.200 0.261 0.000 2.383 359 E HA 0.018 4.359 4.350 -0.014 0.000 0.264 359 E C 0.546 177.323 176.600 0.294 0.000 1.050 359 E CA 0.100 56.612 56.400 0.187 0.000 0.896 359 E CB 0.771 30.561 29.700 0.150 0.000 0.982 359 E HN 0.859 nan 8.360 nan 0.000 0.424 360 N N 2.997 121.834 118.700 0.228 0.000 2.132 360 N HA -0.277 4.455 4.740 -0.014 0.000 0.191 360 N C 0.855 176.630 175.510 0.442 0.000 1.015 360 N CA 1.669 54.935 53.050 0.360 0.000 0.864 360 N CB -0.638 37.954 38.487 0.176 0.000 1.006 360 N HN 0.527 nan 8.380 nan 0.000 0.430 361 N N 0.531 119.401 118.700 0.284 0.000 2.453 361 N HA -0.143 4.589 4.740 -0.014 0.000 0.183 361 N C 0.566 176.343 175.510 0.444 0.000 1.041 361 N CA 0.757 53.981 53.050 0.290 0.000 0.900 361 N CB -0.164 38.419 38.487 0.159 0.000 0.961 361 N HN 0.299 nan 8.380 nan 0.000 0.443 362 E N 0.581 121.041 120.200 0.434 0.000 2.482 362 E HA 0.053 4.395 4.350 -0.014 0.000 0.196 362 E C 1.863 178.652 176.600 0.315 0.000 1.047 362 E CA -0.170 56.453 56.400 0.372 0.000 0.869 362 E CB 0.056 29.869 29.700 0.189 0.000 0.836 362 E HN 0.398 nan 8.360 nan 0.000 0.520 363 I N 0.704 121.560 120.570 0.477 0.000 2.163 363 I HA -0.280 3.882 4.170 -0.014 0.000 0.243 363 I C 2.275 178.627 176.117 0.391 0.000 1.085 363 I CA 1.108 62.690 61.300 0.469 0.000 1.347 363 I CB -1.033 37.263 38.000 0.493 0.000 1.044 363 I HN 0.081 nan 8.210 nan 0.000 0.408 364 F N 2.182 122.265 119.950 0.221 0.000 2.043 364 F HA -0.310 4.209 4.527 -0.014 0.000 0.297 364 F C 2.917 178.668 175.800 -0.081 0.000 1.121 364 F CA 2.053 60.076 58.000 0.039 0.000 1.199 364 F CB -0.581 38.353 39.000 -0.110 0.000 0.968 364 F HN 0.183 nan 8.300 nan 0.000 0.478 365 H N 0.349 119.588 119.070 0.282 0.000 2.387 365 H HA -0.119 4.428 4.556 -0.014 0.000 0.299 365 H C 2.153 177.416 175.328 -0.108 0.000 1.090 365 H CA 1.753 57.844 56.048 0.072 0.000 1.332 365 H CB -0.398 29.437 29.762 0.122 0.000 1.386 365 H HN 0.399 nan 8.280 nan 0.000 0.516 366 K N 0.473 120.837 120.400 -0.061 0.000 2.025 366 K HA -0.061 4.250 4.320 -0.014 0.000 0.207 366 K C 2.380 178.871 176.600 -0.182 0.000 1.049 366 K CA 0.895 56.985 56.287 -0.328 0.000 0.933 366 K CB -0.002 32.001 32.500 -0.829 0.000 0.714 366 K HN 0.132 nan 8.250 nan 0.000 0.438 367 I N 1.438 122.035 120.570 0.046 0.000 2.118 367 I HA -0.346 3.816 4.170 -0.014 0.000 0.241 367 I C 2.236 178.214 176.117 -0.232 0.000 1.070 367 I CA 1.448 62.757 61.300 0.016 0.000 1.327 367 I CB -0.370 37.657 38.000 0.046 0.000 1.034 367 I HN 0.147 nan 8.210 nan 0.000 0.405 368 L N 0.365 121.425 121.223 -0.271 0.000 2.046 368 L HA -0.246 4.085 4.340 -0.014 0.000 0.208 368 L C 2.655 179.412 176.870 -0.188 0.000 1.077 368 L CA 1.473 56.164 54.840 -0.248 0.000 0.747 368 L CB -0.694 41.215 42.059 -0.250 0.000 0.896 368 L HN 0.270 nan 8.230 nan 0.000 0.432 369 K N 0.439 120.746 120.400 -0.154 0.000 2.032 369 K HA -0.186 4.126 4.320 -0.014 0.000 0.209 369 K C 2.028 178.537 176.600 -0.152 0.000 1.048 369 K CA 2.129 58.338 56.287 -0.130 0.000 0.927 369 K CB -0.034 32.385 32.500 -0.134 0.000 0.712 369 K HN 0.314 nan 8.250 nan 0.000 0.441 370 V N -0.961 118.850 119.914 -0.173 0.000 2.488 370 V HA -0.120 3.992 4.120 -0.014 0.000 0.246 370 V C 2.207 178.164 176.094 -0.229 0.000 1.046 370 V CA 1.924 64.133 62.300 -0.151 0.000 1.053 370 V CB -1.105 30.681 31.823 -0.062 0.000 0.679 370 V HN 0.474 nan 8.190 nan 0.000 0.458 371 T N -2.673 111.636 114.554 -0.409 0.000 3.023 371 T HA -0.011 4.331 4.350 -0.014 0.000 0.266 371 T C 1.233 175.679 174.700 -0.424 0.000 1.093 371 T CA 0.934 62.628 62.100 -0.675 0.000 1.129 371 T CB -0.522 67.287 68.868 -1.765 0.000 0.899 371 T HN 0.621 nan 8.240 nan 0.000 0.491 372 K N -0.521 119.730 120.400 -0.248 0.000 3.274 372 K HA -0.118 4.194 4.320 -0.014 0.000 0.300 372 K C -0.765 175.884 176.600 0.083 0.000 1.230 372 K CA 0.569 56.818 56.287 -0.063 0.000 0.884 372 K CB -1.767 30.719 32.500 -0.024 0.000 1.242 372 K HN 0.466 nan 8.250 nan 0.000 0.467 373 W N 2.171 123.450 121.300 -0.036 0.000 2.251 373 W HA 0.125 4.776 4.660 -0.014 0.000 0.327 373 W C 0.754 177.249 176.519 -0.040 0.000 1.361 373 W CA -0.358 56.965 57.345 -0.037 0.000 1.234 373 W CB -0.401 29.027 29.460 -0.055 0.000 1.212 373 W HN 0.073 nan 8.180 nan 0.000 0.557 374 N N 2.015 120.836 118.700 0.201 0.000 2.509 374 N HA 0.290 5.021 4.740 -0.014 0.000 0.287 374 N C -0.116 175.453 175.510 0.098 0.000 1.121 374 N CA -0.587 52.531 53.050 0.114 0.000 0.977 374 N CB 1.608 40.145 38.487 0.085 0.000 1.167 374 N HN 0.409 nan 8.380 nan 0.000 0.476 375 Q N 0.000 119.852 119.800 0.087 0.000 2.315 375 Q HA 0.000 4.332 4.340 -0.014 0.000 0.214 375 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 375 Q CB 0.000 28.813 28.738 0.124 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481