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 2rlc_1_A DATA FIRST_RESID 3 DATA SEQUENCE TGLALETKDG LHLFGRNXDI EYSFNQSIIF IPRNFKCVNK SNKKELTTKY DATA SEQUENCE AVLGXGTIFD DYPTFADGXN EKGLGCAGLN FPVYVSYSKE DIEGKTNIPV DATA SEQUENCE YNFLLWVLAN FSSVEEVKEA LKNANIVDIP ISENIPNTTL HWXISDITGK DATA SEQUENCE SIVVEQTKEK LNVFDNNIGV LTNSPTFDWH VANLNQYVGL RYNQVPEFKL DATA SEQUENCE GDQSLTALGQ GTGLVGLPGD FTPASRFIRV AFLRDAXIKN DKDSIDLIEF DATA SEQUENCE FHILNNVAXV RGSTRTVEEK SDLTQYTSCX CLEKGIYYYN TYENNQINAI DATA SEQUENCE DXNKENLDGN EIKTYKYNKT LSINHVN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.646 174.700 -0.090 0.000 1.109 3 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 3 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 4 G N 1.383 110.134 108.800 -0.082 0.000 2.389 4 G HA2 0.760 4.719 3.960 -0.002 0.000 0.328 4 G HA3 0.760 4.719 3.960 -0.002 0.000 0.328 4 G C -1.420 173.417 174.900 -0.104 0.000 1.133 4 G CA -0.609 44.433 45.100 -0.097 0.000 0.891 4 G HN 0.691 nan 8.290 nan 0.000 0.485 5 L N 1.182 122.347 121.223 -0.096 0.000 2.455 5 L HA 0.829 5.168 4.340 -0.002 0.000 0.264 5 L C -0.417 176.601 176.870 0.247 0.000 0.968 5 L CA -0.717 54.079 54.840 -0.073 0.000 0.827 5 L CB 2.005 43.789 42.059 -0.459 0.000 1.317 5 L HN 0.838 nan 8.230 nan 0.000 0.407 6 A N 4.419 127.403 122.820 0.273 0.000 2.355 6 A HA 0.889 5.208 4.320 -0.002 0.000 0.317 6 A C -1.819 175.920 177.584 0.258 0.000 1.094 6 A CA -0.458 51.811 52.037 0.387 0.000 0.764 6 A CB 1.420 20.616 19.000 0.325 0.000 1.230 6 A HN 0.763 nan 8.150 nan 0.000 0.448 7 L N 0.856 122.257 121.223 0.295 0.000 2.482 7 L HA 0.481 4.820 4.340 -0.002 0.000 0.263 7 L C -0.489 176.451 176.870 0.118 0.000 0.957 7 L CA -0.093 54.863 54.840 0.193 0.000 0.836 7 L CB 2.181 44.389 42.059 0.248 0.000 1.324 7 L HN 0.840 nan 8.230 nan 0.000 0.406 8 E N 1.838 122.054 120.200 0.026 0.000 2.197 8 E HA 0.457 4.806 4.350 -0.002 0.000 0.281 8 E C -0.579 175.962 176.600 -0.097 0.000 0.995 8 E CA -0.454 55.862 56.400 -0.140 0.000 0.808 8 E CB 1.085 30.668 29.700 -0.195 0.000 1.093 8 E HN 0.721 nan 8.360 nan 0.000 0.394 9 T N 1.141 115.620 114.554 -0.125 0.000 2.788 9 T HA 0.102 4.451 4.350 -0.002 0.000 0.287 9 T C 1.194 175.853 174.700 -0.069 0.000 1.007 9 T CA -0.271 61.789 62.100 -0.067 0.000 1.005 9 T CB 1.099 69.935 68.868 -0.054 0.000 1.012 9 T HN 0.644 nan 8.240 nan 0.000 0.530 10 K N 0.235 120.611 120.400 -0.040 0.000 2.281 10 K HA -0.130 4.189 4.320 -0.002 0.000 0.203 10 K C 0.540 177.120 176.600 -0.034 0.000 1.046 10 K CA 1.519 57.787 56.287 -0.032 0.000 0.938 10 K CB -0.179 32.309 32.500 -0.021 0.000 0.737 10 K HN 0.511 nan 8.250 nan 0.000 0.458 11 D N 0.325 120.701 120.400 -0.039 0.000 2.342 11 D HA 0.091 4.730 4.640 -0.002 0.000 0.221 11 D C 0.744 177.018 176.300 -0.043 0.000 1.101 11 D CA 0.679 54.660 54.000 -0.031 0.000 0.837 11 D CB 0.808 41.596 40.800 -0.019 0.000 0.938 11 D HN 0.513 nan 8.370 nan 0.000 0.508 12 G N 1.110 109.861 108.800 -0.082 0.000 2.148 12 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 12 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 12 G C 0.321 175.105 174.900 -0.194 0.000 0.981 12 G CA 0.033 45.063 45.100 -0.116 0.000 0.670 12 G HN 0.323 nan 8.290 nan 0.000 0.528 13 L N -0.508 120.606 121.223 -0.182 0.000 2.416 13 L HA 0.669 5.008 4.340 -0.002 0.000 0.262 13 L C 0.448 177.130 176.870 -0.314 0.000 1.093 13 L CA -1.039 53.725 54.840 -0.126 0.000 0.801 13 L CB 0.918 42.965 42.059 -0.019 0.000 1.191 13 L HN 0.179 nan 8.230 nan 0.000 0.459 14 H N 1.232 120.318 119.070 0.027 0.000 2.587 14 H HA 0.495 5.050 4.556 -0.002 0.000 0.325 14 H C -0.810 174.544 175.328 0.043 0.000 1.012 14 H CA -0.409 55.662 56.048 0.039 0.000 1.213 14 H CB 1.240 31.020 29.762 0.029 0.000 1.431 14 H HN 0.288 nan 8.280 nan 0.000 0.492 15 L N 3.629 124.920 121.223 0.114 0.000 2.307 15 L HA 0.443 4.782 4.340 -0.002 0.000 0.282 15 L C -0.862 176.096 176.870 0.147 0.000 1.051 15 L CA -0.707 54.128 54.840 -0.010 0.000 0.804 15 L CB 0.892 42.829 42.059 -0.204 0.000 1.197 15 L HN 0.471 nan 8.230 nan 0.000 0.431 16 F N 1.807 121.678 119.950 -0.132 0.000 2.588 16 F HA 0.804 5.329 4.527 -0.002 0.000 0.314 16 F C -0.176 175.612 175.800 -0.020 0.000 1.134 16 F CA -0.301 57.718 58.000 0.031 0.000 0.961 16 F CB 1.946 40.984 39.000 0.063 0.000 1.239 16 F HN 0.492 nan 8.300 nan 0.000 0.448 17 G N 4.009 112.483 108.800 -0.544 0.000 2.494 17 G HA2 0.639 4.598 3.960 -0.002 0.000 0.308 17 G HA3 0.639 4.598 3.960 -0.002 0.000 0.308 17 G C -2.113 172.644 174.900 -0.239 0.000 1.263 17 G CA -0.717 44.154 45.100 -0.382 0.000 0.840 17 G HN 0.960 nan 8.290 nan 0.000 0.479 18 R N -1.057 119.398 120.500 -0.076 0.000 2.690 18 R HA 0.590 4.929 4.340 -0.002 0.000 0.269 18 R C -1.150 175.107 176.300 -0.071 0.000 1.037 18 R CA -0.949 55.092 56.100 -0.099 0.000 0.877 18 R CB 0.268 30.505 30.300 -0.105 0.000 1.255 18 R HN 0.457 nan 8.270 nan 0.000 0.467 22 I N -1.793 118.686 120.570 -0.151 0.000 3.095 22 I HA 0.545 4.714 4.170 -0.002 0.000 0.310 22 I C 0.664 176.651 176.117 -0.217 0.000 1.196 22 I CA -0.952 60.194 61.300 -0.257 0.000 0.985 22 I CB 2.668 40.326 38.000 -0.571 0.000 1.250 22 I HN -0.113 nan 8.210 nan 0.000 0.446 23 E N 1.928 122.034 120.200 -0.156 0.000 2.463 23 E HA 0.095 4.444 4.350 -0.002 0.000 0.193 23 E C -0.865 175.791 176.600 0.093 0.000 1.041 23 E CA 0.023 56.420 56.400 -0.005 0.000 0.879 23 E CB 0.034 29.782 29.700 0.079 0.000 0.997 23 E HN 0.743 nan 8.360 nan 0.000 0.478 24 Y N -1.807 118.523 120.300 0.050 0.000 2.644 24 Y HA 0.667 5.216 4.550 -0.002 0.000 0.338 24 Y C -0.419 175.543 175.900 0.103 0.000 1.119 24 Y CA -1.616 56.523 58.100 0.065 0.000 1.060 24 Y CB 0.923 39.423 38.460 0.068 0.000 1.294 24 Y HN -0.135 nan 8.280 nan 0.000 0.472 25 S N 0.904 116.761 115.700 0.261 0.000 2.554 25 S HA 0.446 4.915 4.470 -0.002 0.000 0.278 25 S C -0.463 174.335 174.600 0.329 0.000 1.242 25 S CA -0.725 57.552 58.200 0.127 0.000 1.051 25 S CB -0.137 63.072 63.200 0.016 0.000 0.986 25 S HN 0.736 nan 8.310 nan 0.000 0.502 26 F N 2.687 122.703 119.950 0.111 0.000 2.837 26 F HA 0.550 5.075 4.527 -0.002 0.000 0.298 26 F C 0.425 176.259 175.800 0.057 0.000 1.161 26 F CA -1.232 56.857 58.000 0.148 0.000 1.353 26 F CB -1.023 38.085 39.000 0.181 0.000 0.951 26 F HN 0.539 nan 8.300 nan 0.000 0.508 27 N N 1.888 120.509 118.700 -0.132 0.000 2.725 27 N HA -0.215 4.524 4.740 -0.002 0.000 0.251 27 N C -0.229 175.091 175.510 -0.317 0.000 1.031 27 N CA 1.200 54.155 53.050 -0.160 0.000 0.720 27 N CB -0.903 37.582 38.487 -0.003 0.000 0.930 27 N HN 0.808 nan 8.380 nan 0.000 0.543 28 Q N -0.639 118.734 119.800 -0.712 0.000 2.340 28 Q HA 0.526 4.865 4.340 -0.002 0.000 0.249 28 Q C 0.227 175.971 176.000 -0.426 0.000 0.957 28 Q CA -0.093 55.243 55.803 -0.779 0.000 0.882 28 Q CB 1.496 29.395 28.738 -1.398 0.000 1.235 28 Q HN 0.408 nan 8.270 nan 0.000 0.439 29 S N 0.555 116.089 115.700 -0.276 0.000 2.607 29 S HA 0.603 5.072 4.470 -0.002 0.000 0.273 29 S C -0.648 173.853 174.600 -0.164 0.000 1.148 29 S CA -0.971 57.142 58.200 -0.146 0.000 0.833 29 S CB 0.679 63.822 63.200 -0.095 0.000 1.130 29 S HN 0.464 nan 8.310 nan 0.000 0.470 30 I N 1.445 121.949 120.570 -0.109 0.000 2.396 30 I HA 0.376 4.544 4.170 -0.002 0.000 0.289 30 I C -0.433 175.697 176.117 0.022 0.000 1.056 30 I CA -0.018 61.203 61.300 -0.131 0.000 1.365 30 I CB 0.248 38.171 38.000 -0.129 0.000 1.407 30 I HN 0.539 nan 8.210 nan 0.000 0.509 31 I N 6.737 127.314 120.570 0.012 0.000 2.406 31 I HA 0.317 4.486 4.170 -0.002 0.000 0.290 31 I C -0.719 175.535 176.117 0.229 0.000 0.999 31 I CA -0.668 60.674 61.300 0.069 0.000 1.124 31 I CB 1.274 39.211 38.000 -0.105 0.000 1.289 31 I HN 0.367 nan 8.210 nan 0.000 0.441 32 F N 8.221 128.206 119.950 0.058 0.000 2.427 32 F HA 0.665 5.191 4.527 -0.002 0.000 0.346 32 F C -0.795 174.972 175.800 -0.054 0.000 1.120 32 F CA -0.630 57.395 58.000 0.043 0.000 1.033 32 F CB 0.836 39.890 39.000 0.090 0.000 1.126 32 F HN 0.203 nan 8.300 nan 0.000 0.462 33 I N 8.698 128.752 120.570 -0.860 0.000 2.389 33 I HA 0.363 4.532 4.170 -0.002 0.000 0.288 33 I C -2.218 173.221 176.117 -1.131 0.000 0.999 33 I CA -2.205 58.575 61.300 -0.868 0.000 1.129 33 I CB 1.791 39.536 38.000 -0.426 0.000 1.288 33 I HN 0.437 nan 8.210 nan 0.000 0.444 34 P HA 0.195 nan 4.420 nan 0.000 0.275 34 P C -0.560 176.646 177.300 -0.156 0.000 1.266 34 P CA -0.507 62.330 63.100 -0.438 0.000 0.793 34 P CB 0.625 32.282 31.700 -0.072 0.000 1.074 35 R N 0.102 120.585 120.500 -0.028 0.000 2.784 35 R HA -0.002 4.337 4.340 -0.002 0.000 0.266 35 R C 0.766 177.084 176.300 0.030 0.000 1.044 35 R CA 0.027 56.123 56.100 -0.006 0.000 1.151 35 R CB -0.632 29.676 30.300 0.013 0.000 1.037 35 R HN 0.548 nan 8.270 nan 0.000 0.478 36 N N 0.376 119.068 118.700 -0.013 0.000 2.710 36 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 36 N C -1.386 174.143 175.510 0.031 0.000 1.059 36 N CA 0.603 53.643 53.050 -0.016 0.000 0.720 36 N CB -0.937 37.533 38.487 -0.028 0.000 0.983 36 N HN 0.443 nan 8.380 nan 0.000 0.544 37 F N 0.884 120.784 119.950 -0.082 0.000 2.408 37 F HA 0.400 4.926 4.527 -0.002 0.000 0.344 37 F C 0.741 176.513 175.800 -0.046 0.000 1.112 37 F CA -0.818 57.143 58.000 -0.065 0.000 1.096 37 F CB 0.870 39.817 39.000 -0.089 0.000 1.129 37 F HN -0.038 nan 8.300 nan 0.000 0.486 38 K N 6.450 126.587 120.400 -0.437 0.000 2.284 38 K HA 0.388 4.707 4.320 -0.002 0.000 0.287 38 K C -1.488 175.063 176.600 -0.082 0.000 1.081 38 K CA -0.436 55.725 56.287 -0.210 0.000 0.910 38 K CB 0.203 32.562 32.500 -0.234 0.000 1.088 38 K HN 0.685 nan 8.250 nan 0.000 0.478 39 C N 4.653 124.037 119.300 0.139 0.000 2.281 39 C HA 0.472 4.931 4.460 -0.002 0.000 0.325 39 C C -0.363 174.869 174.990 0.403 0.000 1.282 39 C CA -1.011 58.172 59.018 0.275 0.000 1.640 39 C CB 0.179 28.031 27.740 0.185 0.000 2.288 39 C HN 0.480 nan 8.230 nan 0.000 0.507 40 V N 3.938 124.082 119.914 0.384 0.000 2.448 40 V HA 0.410 4.528 4.120 -0.002 0.000 0.295 40 V C -0.208 175.997 176.094 0.185 0.000 1.025 40 V CA -0.409 62.032 62.300 0.235 0.000 0.859 40 V CB 1.692 33.578 31.823 0.106 0.000 0.988 40 V HN 0.820 nan 8.190 nan 0.000 0.431 41 N N 3.341 121.969 118.700 -0.120 0.000 2.498 41 N HA 0.349 5.088 4.740 -0.002 0.000 0.287 41 N C 0.659 176.111 175.510 -0.097 0.000 1.097 41 N CA -0.293 52.585 53.050 -0.287 0.000 0.973 41 N CB 1.662 39.831 38.487 -0.531 0.000 1.153 41 N HN 0.595 nan 8.380 nan 0.000 0.472 42 K N 0.569 120.932 120.400 -0.062 0.000 2.168 42 K HA -0.026 4.293 4.320 -0.002 0.000 0.201 42 K C 1.816 178.397 176.600 -0.031 0.000 1.049 42 K CA 0.881 57.151 56.287 -0.028 0.000 0.974 42 K CB -0.031 32.462 32.500 -0.012 0.000 0.792 42 K HN 0.678 nan 8.250 nan 0.000 0.463 43 S N 1.798 117.473 115.700 -0.041 0.000 2.356 43 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 43 S C 1.012 175.600 174.600 -0.020 0.000 1.032 43 S CA 1.283 59.467 58.200 -0.028 0.000 1.005 43 S CB -0.737 62.445 63.200 -0.030 0.000 0.867 43 S HN 0.343 nan 8.310 nan 0.000 0.449 44 N N 0.844 119.529 118.700 -0.026 0.000 2.593 44 N HA 0.401 5.140 4.740 -0.002 0.000 0.304 44 N C -0.088 175.412 175.510 -0.017 0.000 1.296 44 N CA -0.906 52.138 53.050 -0.010 0.000 0.950 44 N CB 0.293 38.787 38.487 0.011 0.000 1.127 44 N HN 0.180 nan 8.380 nan 0.000 0.587 45 K N -1.419 118.977 120.400 -0.008 0.000 2.469 45 K HA 0.200 4.518 4.320 -0.002 0.000 0.204 45 K C -0.630 175.970 176.600 -0.001 0.000 1.047 45 K CA -0.232 56.051 56.287 -0.006 0.000 1.072 45 K CB 0.449 32.948 32.500 -0.001 0.000 0.863 45 K HN 0.351 nan 8.250 nan 0.000 0.530 46 K N 2.141 122.539 120.400 -0.003 0.000 2.412 46 K HA 0.051 4.370 4.320 -0.002 0.000 0.281 46 K C -0.104 176.510 176.600 0.023 0.000 1.027 46 K CA 0.427 56.720 56.287 0.011 0.000 0.989 46 K CB 0.670 33.180 32.500 0.015 0.000 0.935 46 K HN 0.083 nan 8.250 nan 0.000 0.475 47 E N 3.278 123.512 120.200 0.056 0.000 2.277 47 E HA 0.430 4.779 4.350 -0.002 0.000 0.266 47 E C -1.692 174.984 176.600 0.127 0.000 0.901 47 E CA -0.910 55.547 56.400 0.095 0.000 0.782 47 E CB 1.665 31.398 29.700 0.056 0.000 1.228 47 E HN 0.417 nan 8.360 nan 0.000 0.424 48 L N 2.186 123.513 121.223 0.173 0.000 2.470 48 L HA 0.451 4.790 4.340 -0.002 0.000 0.268 48 L C -1.399 175.524 176.870 0.089 0.000 0.964 48 L CA -0.228 54.699 54.840 0.146 0.000 0.839 48 L CB 2.195 44.389 42.059 0.224 0.000 1.276 48 L HN 0.433 nan 8.230 nan 0.000 0.403 49 T N 1.781 116.346 114.554 0.019 0.000 2.770 49 T HA 0.340 4.689 4.350 -0.002 0.000 0.283 49 T C -0.031 174.630 174.700 -0.065 0.000 0.988 49 T CA -0.361 61.727 62.100 -0.019 0.000 0.957 49 T CB 1.063 69.901 68.868 -0.051 0.000 0.930 49 T HN 0.696 nan 8.240 nan 0.000 0.443 50 T N 0.980 115.507 114.554 -0.044 0.000 2.834 50 T HA 0.233 4.582 4.350 -0.002 0.000 0.298 50 T C 1.169 175.758 174.700 -0.184 0.000 0.966 50 T CA -0.580 61.456 62.100 -0.108 0.000 1.141 50 T CB 1.113 69.941 68.868 -0.067 0.000 0.905 50 T HN 0.619 nan 8.240 nan 0.000 0.535 51 K N 2.110 122.314 120.400 -0.326 0.000 2.098 51 K HA 0.041 4.359 4.320 -0.002 0.000 0.203 51 K C -0.436 175.826 176.600 -0.564 0.000 1.051 51 K CA 0.546 56.518 56.287 -0.526 0.000 0.957 51 K CB 0.170 32.184 32.500 -0.810 0.000 0.738 51 K HN 0.720 nan 8.250 nan 0.000 0.447 52 Y N 0.072 120.286 120.300 -0.143 0.000 2.468 52 Y HA 0.470 5.019 4.550 -0.002 0.000 0.342 52 Y C -0.037 175.788 175.900 -0.125 0.000 1.021 52 Y CA -1.566 56.464 58.100 -0.115 0.000 1.079 52 Y CB 1.445 39.832 38.460 -0.122 0.000 1.226 52 Y HN -0.013 nan 8.280 nan 0.000 0.460 53 A N 1.904 124.770 122.820 0.077 0.000 2.498 53 A HA 0.529 4.847 4.320 -0.002 0.000 0.239 53 A C -0.616 176.931 177.584 -0.063 0.000 1.068 53 A CA -0.183 51.824 52.037 -0.050 0.000 0.766 53 A CB -0.064 18.977 19.000 0.068 0.000 1.003 53 A HN 0.543 nan 8.150 nan 0.000 0.497 54 V N 2.707 122.497 119.914 -0.207 0.000 2.735 54 V HA 0.620 4.738 4.120 -0.002 0.000 0.310 54 V C -0.773 175.267 176.094 -0.090 0.000 1.061 54 V CA -0.521 61.672 62.300 -0.178 0.000 0.913 54 V CB 1.629 33.271 31.823 -0.301 0.000 1.005 54 V HN 0.882 nan 8.190 nan 0.000 0.428 55 L N 3.509 124.731 121.223 -0.003 0.000 2.470 55 L HA 1.010 5.349 4.340 -0.002 0.000 0.268 55 L C -0.198 176.680 176.870 0.012 0.000 0.964 55 L CA 0.545 55.449 54.840 0.106 0.000 0.839 55 L CB 1.758 43.937 42.059 0.200 0.000 1.276 55 L HN 0.881 nan 8.230 nan 0.000 0.403 59 T N -0.670 113.850 114.554 -0.058 0.000 2.900 59 T HA 0.617 4.966 4.350 -0.002 0.000 0.303 59 T C -1.202 173.490 174.700 -0.014 0.000 1.142 59 T CA -0.488 61.614 62.100 0.004 0.000 1.007 59 T CB 1.337 70.320 68.868 0.191 0.000 1.156 59 T HN 0.517 nan 8.240 nan 0.000 0.490 60 I N 3.936 124.511 120.570 0.009 0.000 2.291 60 I HA 0.376 4.545 4.170 -0.002 0.000 0.290 60 I C -0.949 175.249 176.117 0.134 0.000 1.050 60 I CA -0.513 60.807 61.300 0.034 0.000 1.245 60 I CB 0.422 38.410 38.000 -0.021 0.000 1.405 60 I HN 0.488 nan 8.210 nan 0.000 0.478 61 F N 6.062 126.035 119.950 0.038 0.000 2.375 61 F HA 0.299 4.825 4.527 -0.001 0.000 0.361 61 F C 0.158 175.994 175.800 0.061 0.000 1.117 61 F CA -0.484 57.542 58.000 0.044 0.000 1.037 61 F CB 0.486 39.512 39.000 0.044 0.000 1.192 61 F HN 0.496 nan 8.300 nan 0.000 0.452 62 D N 4.006 124.276 120.400 -0.216 0.000 2.746 62 D HA -0.277 4.362 4.640 -0.002 0.000 0.236 62 D C 0.357 176.680 176.300 0.038 0.000 1.129 62 D CA 1.681 55.615 54.000 -0.109 0.000 0.691 62 D CB -1.274 39.484 40.800 -0.070 0.000 1.077 62 D HN 0.848 nan 8.370 nan 0.000 0.432 63 D N -2.870 117.555 120.400 0.041 0.000 2.978 63 D HA -0.284 4.355 4.640 -0.002 0.000 0.205 63 D C -0.468 175.930 176.300 0.165 0.000 1.093 63 D CA 1.214 55.263 54.000 0.082 0.000 1.006 63 D CB -0.962 39.881 40.800 0.072 0.000 1.116 63 D HN 0.625 nan 8.370 nan 0.000 0.419 64 Y N 0.477 120.821 120.300 0.074 0.000 2.331 64 Y HA 0.503 5.052 4.550 -0.002 0.000 0.338 64 Y C -2.313 173.658 175.900 0.117 0.000 0.992 64 Y CA -2.218 55.951 58.100 0.115 0.000 1.121 64 Y CB 1.530 40.068 38.460 0.129 0.000 1.184 64 Y HN -0.160 nan 8.280 nan 0.000 0.469 65 P HA 0.153 nan 4.420 nan 0.000 0.281 65 P C -0.870 176.332 177.300 -0.162 0.000 1.252 65 P CA -0.219 62.716 63.100 -0.274 0.000 0.778 65 P CB 1.644 33.176 31.700 -0.280 0.000 0.895 66 T N 2.892 117.396 114.554 -0.083 0.000 2.886 66 T HA 0.653 5.002 4.350 -0.002 0.000 0.292 66 T C -1.436 173.257 174.700 -0.012 0.000 1.012 66 T CA -0.446 61.743 62.100 0.148 0.000 0.982 66 T CB 0.248 69.293 68.868 0.296 0.000 1.018 66 T HN 0.033 nan 8.240 nan 0.000 0.451 67 F N 2.272 122.350 119.950 0.213 0.000 2.492 67 F HA 0.692 5.218 4.527 -0.002 0.000 0.327 67 F C 1.153 177.095 175.800 0.236 0.000 1.079 67 F CA -0.811 57.317 58.000 0.213 0.000 0.967 67 F CB 1.761 40.873 39.000 0.186 0.000 1.169 67 F HN 0.728 nan 8.300 nan 0.000 0.472 68 A N 0.877 123.949 122.820 0.421 0.000 1.924 68 A HA 0.177 4.496 4.320 -0.002 0.000 0.211 68 A C -0.050 177.775 177.584 0.400 0.000 1.198 68 A CA 0.988 53.218 52.037 0.322 0.000 0.657 68 A CB -0.224 18.975 19.000 0.332 0.000 0.852 68 A HN 0.742 nan 8.150 nan 0.000 0.454 69 D N -3.547 117.144 120.400 0.485 0.000 2.648 69 D HA 0.495 5.134 4.640 -0.002 0.000 0.244 69 D C -0.365 176.209 176.300 0.457 0.000 1.244 69 D CA 0.279 54.550 54.000 0.451 0.000 0.772 69 D CB 1.007 42.046 40.800 0.398 0.000 1.379 69 D HN 0.595 nan 8.370 nan 0.000 0.428 73 E N -0.880 119.303 120.200 -0.028 0.000 2.333 73 E HA -0.094 4.255 4.350 -0.002 0.000 0.198 73 E C 0.278 176.819 176.600 -0.099 0.000 1.007 73 E CA 0.742 57.130 56.400 -0.019 0.000 0.845 73 E CB -0.113 29.611 29.700 0.041 0.000 0.766 73 E HN 0.387 nan 8.360 nan 0.000 0.507 74 K N 0.065 120.330 120.400 -0.226 0.000 2.404 74 K HA 0.117 4.436 4.320 -0.002 0.000 0.194 74 K C 1.104 177.599 176.600 -0.175 0.000 1.023 74 K CA 0.672 56.797 56.287 -0.271 0.000 1.094 74 K CB 0.870 33.051 32.500 -0.532 0.000 0.841 74 K HN 0.363 nan 8.250 nan 0.000 0.523 75 G N 1.681 110.409 108.800 -0.120 0.000 2.131 75 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.223 75 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.223 75 G C -0.388 174.457 174.900 -0.092 0.000 0.990 75 G CA -0.062 44.994 45.100 -0.074 0.000 0.671 75 G HN 0.243 nan 8.290 nan 0.000 0.521 76 L N 1.488 122.642 121.223 -0.116 0.000 2.292 76 L HA 0.795 5.134 4.340 -0.002 0.000 0.284 76 L C 0.670 177.503 176.870 -0.063 0.000 1.065 76 L CA 0.232 55.001 54.840 -0.118 0.000 0.806 76 L CB 1.224 43.204 42.059 -0.132 0.000 1.175 76 L HN 0.423 nan 8.230 nan 0.000 0.431 77 G N 3.383 112.129 108.800 -0.091 0.000 2.448 77 G HA2 0.604 4.563 3.960 -0.002 0.000 0.324 77 G HA3 0.604 4.563 3.960 -0.002 0.000 0.324 77 G C -1.768 173.144 174.900 0.019 0.000 1.203 77 G CA -0.440 44.693 45.100 0.056 0.000 0.954 77 G HN 0.812 nan 8.290 nan 0.000 0.480 78 C N 0.960 120.463 119.300 0.339 0.000 2.782 78 C HA 0.883 5.342 4.460 -0.002 0.000 0.328 78 C C -0.180 175.160 174.990 0.583 0.000 1.145 78 C CA 0.021 59.280 59.018 0.402 0.000 1.358 78 C CB 0.475 28.360 27.740 0.241 0.000 1.841 78 C HN 1.246 nan 8.230 nan 0.000 0.477 79 A N 3.305 126.497 122.820 0.620 0.000 2.393 79 A HA 0.859 5.178 4.320 -0.002 0.000 0.306 79 A C -0.168 177.648 177.584 0.386 0.000 1.050 79 A CA 0.037 52.333 52.037 0.432 0.000 0.724 79 A CB 1.243 20.375 19.000 0.221 0.000 1.248 79 A HN 1.652 nan 8.150 nan 0.000 0.424 80 G N 0.901 109.878 108.800 0.295 0.000 2.322 80 G HA2 0.562 4.521 3.960 -0.002 0.000 0.309 80 G HA3 0.562 4.521 3.960 -0.002 0.000 0.309 80 G C -1.037 173.809 174.900 -0.090 0.000 1.121 80 G CA -0.184 44.891 45.100 -0.043 0.000 0.886 80 G HN 0.489 nan 8.290 nan 0.000 0.447 81 L N 1.458 122.579 121.223 -0.172 0.000 2.354 81 L HA 0.402 4.741 4.340 -0.002 0.000 0.269 81 L C 0.207 177.139 176.870 0.104 0.000 1.005 81 L CA -1.130 53.709 54.840 -0.001 0.000 0.819 81 L CB 1.928 44.013 42.059 0.043 0.000 1.311 81 L HN 0.512 nan 8.230 nan 0.000 0.423 82 N N 1.196 119.952 118.700 0.093 0.000 2.412 82 N HA 0.065 4.804 4.740 -0.002 0.000 0.254 82 N C -1.102 174.488 175.510 0.133 0.000 1.232 82 N CA 0.683 53.785 53.050 0.087 0.000 0.880 82 N CB 0.205 38.727 38.487 0.058 0.000 1.076 82 N HN 0.428 nan 8.380 nan 0.000 0.458 83 F N 5.469 125.328 119.950 -0.153 0.000 2.766 83 F HA 0.422 4.948 4.527 -0.002 0.000 0.355 83 F C -2.576 173.138 175.800 -0.144 0.000 1.434 83 F CA -2.028 55.800 58.000 -0.287 0.000 1.139 83 F CB 0.856 39.567 39.000 -0.481 0.000 1.816 83 F HN 0.386 nan 8.300 nan 0.000 0.600 84 P HA 0.357 nan 4.420 nan 0.000 0.276 84 P C 0.835 177.912 177.300 -0.371 0.000 1.244 84 P CA 0.421 63.379 63.100 -0.237 0.000 0.801 84 P CB 2.579 34.201 31.700 -0.129 0.000 1.006 85 V N -0.021 119.681 119.914 -0.353 0.000 0.508 85 V HA -0.374 3.745 4.120 -0.002 0.000 0.092 85 V C 1.736 177.480 176.094 -0.583 0.000 2.282 85 V CA 2.362 64.382 62.300 -0.467 0.000 3.591 85 V CB -2.580 28.908 31.823 -0.558 0.000 0.878 85 V HN 0.547 nan 8.190 nan 0.000 0.919 86 Y N -0.229 119.723 120.300 -0.579 0.000 2.544 86 Y HA 0.451 4.999 4.550 -0.002 0.000 0.286 86 Y C 1.111 176.739 175.900 -0.454 0.000 1.141 86 Y CA 1.079 58.865 58.100 -0.523 0.000 1.299 86 Y CB 0.404 38.521 38.460 -0.572 0.000 1.030 86 Y HN 0.296 nan 8.280 nan 0.000 0.543 87 V N 0.057 119.694 119.914 -0.461 0.000 2.881 87 V HA 0.368 4.486 4.120 -0.002 0.000 0.303 87 V C -0.002 175.912 176.094 -0.300 0.000 1.070 87 V CA 0.115 62.261 62.300 -0.256 0.000 1.074 87 V CB 1.604 33.267 31.823 -0.266 0.000 1.012 87 V HN 0.110 nan 8.190 nan 0.000 0.482 88 S N 4.312 119.811 115.700 -0.335 0.000 2.614 88 S HA 0.514 4.983 4.470 -0.002 0.000 0.259 88 S C -1.440 173.031 174.600 -0.216 0.000 1.118 88 S CA -0.580 57.467 58.200 -0.254 0.000 1.065 88 S CB 0.261 63.401 63.200 -0.100 0.000 1.121 88 S HN 0.566 nan 8.310 nan 0.000 0.458 89 Y N 2.310 122.643 120.300 0.056 0.000 2.335 89 Y HA 0.517 5.066 4.550 -0.001 0.000 0.323 89 Y C 1.209 177.127 175.900 0.031 0.000 1.224 89 Y CA -0.845 57.286 58.100 0.052 0.000 1.241 89 Y CB 0.922 39.419 38.460 0.063 0.000 1.235 89 Y HN 0.655 nan 8.280 nan 0.000 0.492 90 S N 1.063 116.878 115.700 0.192 0.000 2.576 90 S HA 0.188 4.657 4.470 -0.002 0.000 0.276 90 S C 0.663 175.322 174.600 0.098 0.000 1.339 90 S CA -0.703 57.560 58.200 0.105 0.000 1.039 90 S CB 1.096 64.336 63.200 0.067 0.000 0.902 90 S HN 0.771 nan 8.310 nan 0.000 0.516 91 K N 0.995 121.436 120.400 0.067 0.000 2.103 91 K HA 0.055 4.374 4.320 -0.002 0.000 0.204 91 K C 0.165 176.788 176.600 0.039 0.000 1.052 91 K CA 1.095 57.415 56.287 0.055 0.000 0.945 91 K CB -0.012 32.513 32.500 0.041 0.000 0.722 91 K HN 0.687 nan 8.250 nan 0.000 0.443 92 E N 0.149 120.367 120.200 0.031 0.000 2.378 92 E HA 0.166 4.515 4.350 -0.002 0.000 0.265 92 E C -1.335 175.273 176.600 0.013 0.000 0.932 92 E CA -0.792 55.620 56.400 0.019 0.000 0.795 92 E CB 1.007 30.716 29.700 0.016 0.000 1.296 92 E HN -0.073 nan 8.360 nan 0.000 0.438 93 D N 0.719 121.121 120.400 0.003 0.000 2.488 93 D HA 0.072 4.711 4.640 -0.002 0.000 0.238 93 D C -0.205 176.095 176.300 0.000 0.000 1.138 93 D CA 0.496 54.492 54.000 -0.006 0.000 0.873 93 D CB 0.353 41.147 40.800 -0.010 0.000 1.183 93 D HN 0.266 nan 8.370 nan 0.000 0.458 94 I N 1.954 122.523 120.570 -0.002 0.000 2.325 94 I HA 0.018 4.187 4.170 -0.002 0.000 0.291 94 I C 0.743 176.860 176.117 0.001 0.000 1.019 94 I CA -0.785 60.517 61.300 0.003 0.000 1.302 94 I CB 0.964 38.967 38.000 0.005 0.000 1.401 94 I HN 0.230 nan 8.210 nan 0.000 0.485 95 E N 5.551 125.753 120.200 0.004 0.000 2.480 95 E HA 0.166 4.514 4.350 -0.002 0.000 0.258 95 E C 0.996 177.599 176.600 0.005 0.000 0.984 95 E CA 1.024 57.427 56.400 0.004 0.000 0.930 95 E CB 0.360 30.063 29.700 0.005 0.000 0.936 95 E HN 0.789 nan 8.360 nan 0.000 0.466 96 G N 3.756 112.560 108.800 0.006 0.000 2.175 96 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 96 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 96 G C 0.026 174.932 174.900 0.010 0.000 0.982 96 G CA 0.393 45.499 45.100 0.009 0.000 0.641 96 G HN 0.536 nan 8.290 nan 0.000 0.527 97 K N 0.269 120.672 120.400 0.004 0.000 2.281 97 K HA 0.566 4.885 4.320 -0.002 0.000 0.242 97 K C -0.337 176.259 176.600 -0.007 0.000 0.971 97 K CA -0.555 55.732 56.287 0.000 0.000 0.834 97 K CB 1.390 33.885 32.500 -0.007 0.000 1.181 97 K HN 0.034 nan 8.250 nan 0.000 0.435 98 T N 2.385 116.934 114.554 -0.009 0.000 2.775 98 T HA 0.119 4.468 4.350 -0.002 0.000 0.287 98 T C -0.202 174.427 174.700 -0.119 0.000 0.909 98 T CA -0.331 61.751 62.100 -0.029 0.000 1.081 98 T CB -0.354 68.531 68.868 0.028 0.000 0.891 98 T HN 0.294 nan 8.240 nan 0.000 0.544 99 N N 4.101 122.733 118.700 -0.113 0.000 2.414 99 N HA 0.345 5.084 4.740 -0.002 0.000 0.256 99 N C -0.542 174.832 175.510 -0.226 0.000 1.029 99 N CA -0.243 52.723 53.050 -0.140 0.000 0.948 99 N CB 1.381 39.821 38.487 -0.078 0.000 1.102 99 N HN 0.517 nan 8.380 nan 0.000 0.496 100 I N 3.302 123.693 120.570 -0.298 0.000 2.389 100 I HA 0.317 4.486 4.170 -0.002 0.000 0.288 100 I C -2.326 173.619 176.117 -0.287 0.000 0.999 100 I CA -2.262 58.806 61.300 -0.388 0.000 1.129 100 I CB 2.097 39.722 38.000 -0.626 0.000 1.288 100 I HN 0.135 nan 8.210 nan 0.000 0.444 101 P HA 0.060 nan 4.420 nan 0.000 0.268 101 P C 1.111 178.160 177.300 -0.419 0.000 1.205 101 P CA -0.219 62.637 63.100 -0.408 0.000 0.771 101 P CB 0.848 32.137 31.700 -0.684 0.000 0.858 102 V N 3.184 122.913 119.914 -0.309 0.000 2.250 102 V HA -0.317 3.802 4.120 -0.002 0.000 0.250 102 V C 2.075 178.214 176.094 0.074 0.000 1.060 102 V CA 2.518 64.722 62.300 -0.159 0.000 1.030 102 V CB -1.904 29.712 31.823 -0.346 0.000 0.643 102 V HN 0.663 nan 8.190 nan 0.000 0.445 103 Y N 0.823 121.191 120.300 0.112 0.000 2.403 103 Y HA -0.110 4.439 4.550 -0.002 0.000 0.291 103 Y C 1.984 178.049 175.900 0.274 0.000 1.143 103 Y CA 1.684 59.892 58.100 0.180 0.000 1.257 103 Y CB -0.833 37.692 38.460 0.108 0.000 0.984 103 Y HN 0.324 nan 8.280 nan 0.000 0.550 104 N N -0.646 117.930 118.700 -0.206 0.000 2.254 104 N HA -0.016 4.723 4.740 -0.002 0.000 0.190 104 N C 1.156 176.739 175.510 0.122 0.000 1.107 104 N CA -0.005 53.060 53.050 0.025 0.000 0.869 104 N CB -0.517 37.862 38.487 -0.180 0.000 0.983 104 N HN 0.352 nan 8.380 nan 0.000 0.487 105 F N 0.825 120.725 119.950 -0.083 0.000 2.095 105 F HA -0.109 4.417 4.527 -0.002 0.000 0.298 105 F C 1.839 177.619 175.800 -0.033 0.000 1.104 105 F CA 1.263 59.137 58.000 -0.210 0.000 1.232 105 F CB -0.230 38.325 39.000 -0.742 0.000 0.987 105 F HN 0.088 nan 8.300 nan 0.000 0.475 106 L N -0.553 120.775 121.223 0.176 0.000 2.017 106 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 106 L C 2.357 179.249 176.870 0.036 0.000 1.073 106 L CA 1.257 56.201 54.840 0.174 0.000 0.745 106 L CB -0.567 41.759 42.059 0.446 0.000 0.894 106 L HN 0.303 nan 8.230 nan 0.000 0.432 107 L N -0.989 120.304 121.223 0.117 0.000 2.083 107 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 107 L C 2.101 178.967 176.870 -0.008 0.000 1.083 107 L CA 1.852 56.704 54.840 0.020 0.000 0.752 107 L CB -0.883 41.284 42.059 0.180 0.000 0.899 107 L HN 0.476 nan 8.230 nan 0.000 0.433 108 W N -0.614 120.591 121.300 -0.158 0.000 2.338 108 W HA -0.227 4.432 4.660 -0.002 0.000 0.304 108 W C 2.203 178.601 176.519 -0.201 0.000 1.212 108 W CA 2.526 59.752 57.345 -0.198 0.000 1.264 108 W CB -0.383 28.936 29.460 -0.236 0.000 1.142 108 W HN -0.003 nan 8.180 nan 0.000 0.512 109 V N 1.171 120.948 119.914 -0.229 0.000 2.261 109 V HA -0.329 3.790 4.120 -0.002 0.000 0.246 109 V C 2.336 178.326 176.094 -0.172 0.000 1.047 109 V CA 2.163 64.314 62.300 -0.248 0.000 1.015 109 V CB -1.099 30.575 31.823 -0.249 0.000 0.642 109 V HN 0.239 nan 8.190 nan 0.000 0.446 110 L N -0.021 121.099 121.223 -0.173 0.000 2.156 110 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 110 L C 2.632 179.418 176.870 -0.139 0.000 1.095 110 L CA 1.363 56.114 54.840 -0.148 0.000 0.770 110 L CB -0.742 41.198 42.059 -0.198 0.000 0.914 110 L HN 0.362 nan 8.230 nan 0.000 0.439 111 A N 0.205 122.897 122.820 -0.214 0.000 2.014 111 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 111 A C 1.856 179.244 177.584 -0.327 0.000 1.163 111 A CA 1.708 53.617 52.037 -0.215 0.000 0.652 111 A CB -0.438 18.444 19.000 -0.198 0.000 0.808 111 A HN 0.496 nan 8.150 nan 0.000 0.449 112 N N -2.371 115.979 118.700 -0.582 0.000 2.407 112 N HA 0.261 5.000 4.740 -0.002 0.000 0.182 112 N C -0.668 174.296 175.510 -0.911 0.000 1.079 112 N CA 0.062 52.508 53.050 -1.007 0.000 0.882 112 N CB 0.420 37.854 38.487 -1.754 0.000 1.106 112 N HN 0.373 nan 8.380 nan 0.000 0.461 113 F N -0.433 119.457 119.950 -0.098 0.000 2.561 113 F HA 0.353 4.879 4.527 -0.002 0.000 0.321 113 F C 1.089 176.838 175.800 -0.086 0.000 1.065 113 F CA -1.214 56.747 58.000 -0.065 0.000 0.934 113 F CB 1.723 40.577 39.000 -0.243 0.000 1.215 113 F HN -0.142 nan 8.300 nan 0.000 0.471 114 S N -1.037 114.688 115.700 0.042 0.000 2.524 114 S HA 0.315 4.784 4.470 -0.002 0.000 0.215 114 S C 0.126 174.628 174.600 -0.163 0.000 0.986 114 S CA 0.384 58.425 58.200 -0.265 0.000 0.911 114 S CB -0.271 62.756 63.200 -0.289 0.000 0.805 114 S HN 0.679 nan 8.310 nan 0.000 0.501 115 S N -0.771 114.880 115.700 -0.082 0.000 2.565 115 S HA 0.544 5.013 4.470 -0.002 0.000 0.269 115 S C 0.522 175.052 174.600 -0.117 0.000 1.153 115 S CA -0.378 57.759 58.200 -0.106 0.000 0.835 115 S CB 1.044 64.188 63.200 -0.092 0.000 1.122 115 S HN -0.045 nan 8.310 nan 0.000 0.462 116 V N 1.595 121.430 119.914 -0.132 0.000 2.332 116 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 116 V C 2.692 178.707 176.094 -0.132 0.000 1.055 116 V CA 2.246 64.464 62.300 -0.137 0.000 1.038 116 V CB -0.911 30.833 31.823 -0.131 0.000 0.651 116 V HN 0.896 nan 8.190 nan 0.000 0.450 117 E N 0.015 120.150 120.200 -0.108 0.000 2.085 117 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 117 E C 2.258 178.790 176.600 -0.114 0.000 0.994 117 E CA 1.384 57.729 56.400 -0.092 0.000 0.801 117 E CB -0.222 29.439 29.700 -0.066 0.000 0.743 117 E HN 0.696 nan 8.360 nan 0.000 0.453 118 E N 0.212 120.341 120.200 -0.118 0.000 2.077 118 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 118 E C 2.255 178.608 176.600 -0.411 0.000 0.989 118 E CA 1.139 57.452 56.400 -0.145 0.000 0.800 118 E CB 0.029 29.732 29.700 0.005 0.000 0.746 118 E HN 0.053 nan 8.360 nan 0.000 0.452 119 V N 1.622 121.242 119.914 -0.490 0.000 2.343 119 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 119 V C 2.158 178.039 176.094 -0.355 0.000 1.051 119 V CA 1.767 63.668 62.300 -0.664 0.000 1.036 119 V CB -0.424 31.157 31.823 -0.404 0.000 0.654 119 V HN 0.192 nan 8.190 nan 0.000 0.451 120 K N -0.109 120.167 120.400 -0.207 0.000 2.032 120 K HA -0.271 4.048 4.320 -0.002 0.000 0.209 120 K C 2.244 178.782 176.600 -0.104 0.000 1.048 120 K CA 1.932 58.148 56.287 -0.118 0.000 0.927 120 K CB -0.210 32.238 32.500 -0.086 0.000 0.712 120 K HN 0.396 nan 8.250 nan 0.000 0.441 121 E N 0.932 121.059 120.200 -0.122 0.000 2.077 121 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 121 E C 1.710 178.272 176.600 -0.064 0.000 0.989 121 E CA 1.557 57.910 56.400 -0.078 0.000 0.800 121 E CB -0.165 29.497 29.700 -0.063 0.000 0.746 121 E HN 0.291 nan 8.360 nan 0.000 0.452 122 A N 0.171 122.908 122.820 -0.139 0.000 2.015 122 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 122 A C 2.182 179.816 177.584 0.083 0.000 1.163 122 A CA 1.025 53.041 52.037 -0.034 0.000 0.646 122 A CB -0.497 18.358 19.000 -0.241 0.000 0.806 122 A HN 0.342 nan 8.150 nan 0.000 0.448 123 L N -0.973 120.268 121.223 0.030 0.000 2.478 123 L HA -0.070 4.269 4.340 -0.002 0.000 0.223 123 L C 2.228 179.115 176.870 0.028 0.000 1.140 123 L CA 0.622 55.505 54.840 0.072 0.000 0.842 123 L CB -0.274 41.830 42.059 0.075 0.000 0.953 123 L HN 0.358 nan 8.230 nan 0.000 0.452 124 K N 0.282 120.687 120.400 0.009 0.000 2.113 124 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 124 K C 1.188 177.793 176.600 0.009 0.000 1.047 124 K CA 1.529 57.816 56.287 0.000 0.000 0.928 124 K CB -0.116 32.383 32.500 -0.003 0.000 0.716 124 K HN 0.121 nan 8.250 nan 0.000 0.446 125 N N -0.329 118.385 118.700 0.023 0.000 2.275 125 N HA 0.144 4.883 4.740 -0.002 0.000 0.236 125 N C -1.260 174.259 175.510 0.015 0.000 1.154 125 N CA -0.218 52.844 53.050 0.021 0.000 0.866 125 N CB 0.678 39.183 38.487 0.030 0.000 1.093 125 N HN 0.121 nan 8.380 nan 0.000 0.515 126 A N 0.251 123.075 122.820 0.007 0.000 2.279 126 A HA 0.541 4.860 4.320 -0.002 0.000 0.303 126 A C -0.292 177.265 177.584 -0.045 0.000 1.108 126 A CA -0.651 51.363 52.037 -0.039 0.000 0.830 126 A CB 0.582 19.550 19.000 -0.054 0.000 1.106 126 A HN 0.421 nan 8.150 nan 0.000 0.493 127 N N 1.025 119.676 118.700 -0.082 0.000 2.425 127 N HA 0.358 5.097 4.740 -0.002 0.000 0.289 127 N C -1.760 173.704 175.510 -0.077 0.000 1.074 127 N CA -0.409 52.612 53.050 -0.048 0.000 0.905 127 N CB 1.180 39.653 38.487 -0.024 0.000 1.586 127 N HN 0.539 nan 8.380 nan 0.000 0.490 128 I N 2.898 123.455 120.570 -0.022 0.000 2.315 128 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 128 I C -0.030 176.109 176.117 0.036 0.000 1.006 128 I CA -0.767 60.513 61.300 -0.033 0.000 1.265 128 I CB 1.484 39.489 38.000 0.008 0.000 1.387 128 I HN 0.116 nan 8.210 nan 0.000 0.475 129 V N 4.571 124.440 119.914 -0.076 0.000 2.513 129 V HA 0.181 4.300 4.120 -0.002 0.000 0.299 129 V C -0.010 176.023 176.094 -0.102 0.000 1.035 129 V CA -0.647 61.631 62.300 -0.037 0.000 0.889 129 V CB 1.889 33.687 31.823 -0.041 0.000 0.988 129 V HN 0.621 nan 8.190 nan 0.000 0.440 130 D N 4.107 124.500 120.400 -0.012 0.000 2.551 130 D HA 0.191 4.830 4.640 -0.002 0.000 0.223 130 D C -0.387 175.931 176.300 0.030 0.000 1.144 130 D CA -0.074 53.918 54.000 -0.013 0.000 1.025 130 D CB -0.176 40.696 40.800 0.119 0.000 1.085 130 D HN 0.189 nan 8.370 nan 0.000 0.506 131 I N 4.234 124.828 120.570 0.040 0.000 2.354 131 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 131 I C -2.017 174.217 176.117 0.195 0.000 0.989 131 I CA -2.797 58.565 61.300 0.102 0.000 1.188 131 I CB 1.324 39.384 38.000 0.100 0.000 1.342 131 I HN 0.111 nan 8.210 nan 0.000 0.457 132 P HA 0.139 nan 4.420 nan 0.000 0.268 132 P C 1.083 178.336 177.300 -0.078 0.000 1.205 132 P CA -0.038 63.084 63.100 0.036 0.000 0.771 132 P CB 1.561 33.267 31.700 0.010 0.000 0.858 133 I N 0.835 121.184 120.570 -0.368 0.000 2.394 133 I HA -0.117 4.052 4.170 -0.002 0.000 0.251 133 I C 0.667 176.611 176.117 -0.287 0.000 1.136 133 I CA 1.379 62.188 61.300 -0.817 0.000 1.425 133 I CB 0.282 37.753 38.000 -0.881 0.000 1.079 133 I HN 0.361 nan 8.210 nan 0.000 0.425 134 S N -0.818 114.831 115.700 -0.085 0.000 2.543 134 S HA 0.305 4.774 4.470 -0.002 0.000 0.274 134 S C -0.362 174.259 174.600 0.036 0.000 1.149 134 S CA -0.503 57.714 58.200 0.028 0.000 0.866 134 S CB 1.021 64.324 63.200 0.171 0.000 1.111 134 S HN 0.498 nan 8.310 nan 0.000 0.457 135 E N 1.581 121.796 120.200 0.025 0.000 3.289 135 E HA -0.303 4.046 4.350 -0.002 0.000 0.386 135 E C -0.219 176.391 176.600 0.017 0.000 1.526 135 E CA 1.566 57.979 56.400 0.023 0.000 1.519 135 E CB -1.042 28.679 29.700 0.035 0.000 1.657 135 E HN 0.811 nan 8.360 nan 0.000 0.479 136 N N 1.594 120.306 118.700 0.019 0.000 2.187 136 N HA 0.144 4.883 4.740 -0.002 0.000 0.212 136 N C 0.177 175.694 175.510 0.011 0.000 1.152 136 N CA 0.017 53.076 53.050 0.015 0.000 0.872 136 N CB -0.021 38.474 38.487 0.013 0.000 1.025 136 N HN 0.327 nan 8.380 nan 0.000 0.514 137 I N 2.270 122.845 120.570 0.009 0.000 2.742 137 I HA 0.060 4.229 4.170 -0.002 0.000 0.287 137 I C -1.941 174.165 176.117 -0.018 0.000 1.186 137 I CA -1.242 60.053 61.300 -0.010 0.000 1.417 137 I CB -0.053 37.933 38.000 -0.024 0.000 1.377 137 I HN -0.147 nan 8.210 nan 0.000 0.556 138 P HA 0.116 nan 4.420 nan 0.000 0.271 138 P C -0.881 176.423 177.300 0.006 0.000 1.216 138 P CA -0.245 62.861 63.100 0.010 0.000 0.776 138 P CB 0.429 32.136 31.700 0.012 0.000 0.881 139 N N -0.124 118.600 118.700 0.041 0.000 2.513 139 N HA 0.210 4.949 4.740 -0.002 0.000 0.274 139 N C -0.251 175.309 175.510 0.082 0.000 1.189 139 N CA -0.218 52.864 53.050 0.053 0.000 0.975 139 N CB 0.304 38.816 38.487 0.041 0.000 1.157 139 N HN 0.340 nan 8.380 nan 0.000 0.465 140 T N 0.575 115.176 114.554 0.078 0.000 2.916 140 T HA 0.068 4.417 4.350 -0.002 0.000 0.303 140 T C 0.373 175.176 174.700 0.171 0.000 1.025 140 T CA -0.434 61.721 62.100 0.091 0.000 1.142 140 T CB 0.153 69.057 68.868 0.059 0.000 0.947 140 T HN 0.550 nan 8.240 nan 0.000 0.544 141 T N 2.787 117.436 114.554 0.158 0.000 2.769 141 T HA 0.497 4.846 4.350 -0.002 0.000 0.293 141 T C -0.214 174.567 174.700 0.135 0.000 0.931 141 T CA -0.611 61.602 62.100 0.187 0.000 1.139 141 T CB -0.450 68.443 68.868 0.042 0.000 0.881 141 T HN 0.416 nan 8.240 nan 0.000 0.532 142 L N 3.738 125.057 121.223 0.159 0.000 2.393 142 L HA 0.626 4.964 4.340 -0.002 0.000 0.260 142 L C -0.288 176.364 176.870 -0.364 0.000 1.002 142 L CA -1.330 53.390 54.840 -0.201 0.000 0.818 142 L CB 2.302 44.006 42.059 -0.592 0.000 1.369 142 L HN 0.851 nan 8.230 nan 0.000 0.412 143 H N -1.398 117.238 119.070 -0.724 0.000 2.894 143 H HA 0.566 5.121 4.556 -0.002 0.000 0.368 143 H C -1.792 173.140 175.328 -0.659 0.000 1.181 143 H CA -1.212 54.394 56.048 -0.736 0.000 1.146 143 H CB 1.330 30.588 29.762 -0.839 0.000 1.839 143 H HN 0.462 nan 8.280 nan 0.000 0.557 147 S N 2.901 118.226 115.700 -0.624 0.000 2.541 147 S HA 0.788 5.257 4.470 -0.002 0.000 0.271 147 S C -1.930 172.434 174.600 -0.394 0.000 1.133 147 S CA -0.483 57.378 58.200 -0.565 0.000 0.876 147 S CB 1.812 64.491 63.200 -0.869 0.000 1.105 147 S HN 0.804 nan 8.310 nan 0.000 0.470 148 D N 0.992 121.230 120.400 -0.270 0.000 2.781 148 D HA 0.308 4.947 4.640 -0.002 0.000 0.295 148 D C 1.197 177.340 176.300 -0.261 0.000 1.143 148 D CA -0.599 53.270 54.000 -0.218 0.000 1.076 148 D CB -0.379 40.308 40.800 -0.188 0.000 1.444 148 D HN 0.509 nan 8.370 nan 0.000 0.567 149 I N -2.340 118.082 120.570 -0.247 0.000 3.176 149 I HA 0.009 4.177 4.170 -0.002 0.000 0.275 149 I C 1.446 177.225 176.117 -0.564 0.000 1.298 149 I CA 1.241 62.337 61.300 -0.340 0.000 1.445 149 I CB -0.736 37.188 38.000 -0.127 0.000 1.075 149 I HN 0.434 nan 8.210 nan 0.000 0.482 150 T N -2.063 112.255 114.554 -0.395 0.000 3.085 150 T HA 0.281 4.630 4.350 -0.002 0.000 0.263 150 T C 1.698 176.197 174.700 -0.335 0.000 1.127 150 T CA 0.634 62.558 62.100 -0.293 0.000 1.103 150 T CB -0.109 68.665 68.868 -0.157 0.000 0.921 150 T HN 0.736 nan 8.240 nan 0.000 0.510 151 G N 1.143 109.645 108.800 -0.497 0.000 2.176 151 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.253 151 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.253 151 G C 0.030 174.894 174.900 -0.061 0.000 0.979 151 G CA -0.042 44.952 45.100 -0.177 0.000 0.641 151 G HN 0.585 nan 8.290 nan 0.000 0.530 152 K N 0.990 121.326 120.400 -0.107 0.000 2.249 152 K HA 0.654 4.973 4.320 -0.002 0.000 0.280 152 K C -0.082 176.460 176.600 -0.098 0.000 1.033 152 K CA -0.027 56.217 56.287 -0.072 0.000 0.946 152 K CB 1.535 33.992 32.500 -0.072 0.000 1.005 152 K HN 0.178 nan 8.250 nan 0.000 0.469 153 S N 2.068 117.728 115.700 -0.067 0.000 2.542 153 S HA 0.668 5.136 4.470 -0.002 0.000 0.293 153 S C -0.115 174.440 174.600 -0.075 0.000 1.089 153 S CA -0.889 57.254 58.200 -0.096 0.000 0.961 153 S CB 1.203 64.369 63.200 -0.057 0.000 1.062 153 S HN 0.575 nan 8.310 nan 0.000 0.483 154 I N -1.099 119.416 120.570 -0.093 0.000 2.892 154 I HA 0.881 5.050 4.170 -0.002 0.000 0.306 154 I C -1.269 174.793 176.117 -0.092 0.000 1.078 154 I CA -1.213 60.043 61.300 -0.074 0.000 1.032 154 I CB 1.839 39.814 38.000 -0.042 0.000 1.229 154 I HN 0.281 nan 8.210 nan 0.000 0.435 155 V N 4.005 123.851 119.914 -0.113 0.000 2.540 155 V HA 0.441 4.560 4.120 -0.002 0.000 0.302 155 V C -0.263 175.885 176.094 0.089 0.000 1.035 155 V CA -0.641 61.593 62.300 -0.108 0.000 0.873 155 V CB 1.906 33.445 31.823 -0.472 0.000 0.992 155 V HN 0.554 nan 8.190 nan 0.000 0.428 156 V N 4.661 124.659 119.914 0.140 0.000 2.357 156 V HA 0.505 4.624 4.120 -0.002 0.000 0.284 156 V C -0.223 175.997 176.094 0.211 0.000 1.018 156 V CA -0.472 61.937 62.300 0.182 0.000 0.841 156 V CB 1.359 33.315 31.823 0.221 0.000 0.991 156 V HN 0.940 nan 8.190 nan 0.000 0.437 157 E N 3.245 123.554 120.200 0.181 0.000 2.244 157 E HA 0.369 4.718 4.350 -0.002 0.000 0.260 157 E C -1.009 175.712 176.600 0.202 0.000 0.884 157 E CA -0.741 55.758 56.400 0.164 0.000 0.777 157 E CB 2.388 32.193 29.700 0.175 0.000 1.197 157 E HN 0.630 nan 8.360 nan 0.000 0.416 158 Q N 2.706 122.642 119.800 0.227 0.000 2.337 158 Q HA 0.185 4.524 4.340 -0.002 0.000 0.255 158 Q C -0.460 175.629 176.000 0.149 0.000 0.997 158 Q CA -0.081 55.822 55.803 0.166 0.000 0.925 158 Q CB 0.723 29.575 28.738 0.190 0.000 1.212 158 Q HN 0.605 nan 8.270 nan 0.000 0.436 159 T N 0.153 114.787 114.554 0.134 0.000 2.889 159 T HA 0.425 4.774 4.350 -0.002 0.000 0.278 159 T C 0.785 175.516 174.700 0.052 0.000 0.995 159 T CA -0.654 61.511 62.100 0.109 0.000 0.966 159 T CB 0.866 69.826 68.868 0.153 0.000 1.237 159 T HN 0.590 nan 8.240 nan 0.000 0.591 160 K N -0.013 120.409 120.400 0.036 0.000 2.057 160 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 160 K C 2.252 178.870 176.600 0.031 0.000 1.049 160 K CA 1.665 57.965 56.287 0.022 0.000 0.931 160 K CB -0.160 32.346 32.500 0.011 0.000 0.714 160 K HN 0.682 nan 8.250 nan 0.000 0.440 161 E N 0.746 120.971 120.200 0.042 0.000 2.076 161 E HA 0.011 4.359 4.350 -0.002 0.000 0.190 161 E C 0.056 176.676 176.600 0.033 0.000 0.979 161 E CA 1.152 57.574 56.400 0.037 0.000 0.807 161 E CB 0.430 30.156 29.700 0.044 0.000 0.761 161 E HN -0.046 nan 8.360 nan 0.000 0.454 162 K N -0.747 119.678 120.400 0.040 0.000 2.568 162 K HA 0.244 4.563 4.320 -0.002 0.000 0.273 162 K C -1.743 174.877 176.600 0.032 0.000 0.951 162 K CA -0.941 55.361 56.287 0.026 0.000 0.854 162 K CB 1.091 33.596 32.500 0.009 0.000 1.424 162 K HN 0.070 nan 8.250 nan 0.000 0.427 163 L N 3.425 124.658 121.223 0.017 0.000 2.342 163 L HA 0.275 4.614 4.340 -0.002 0.000 0.285 163 L C -1.036 175.813 176.870 -0.036 0.000 1.095 163 L CA 0.426 55.274 54.840 0.014 0.000 0.843 163 L CB -0.526 41.537 42.059 0.007 0.000 1.201 163 L HN 0.465 nan 8.230 nan 0.000 0.445 164 N N 3.439 122.107 118.700 -0.054 0.000 2.472 164 N HA 0.454 5.192 4.740 -0.002 0.000 0.277 164 N C -1.191 174.142 175.510 -0.295 0.000 1.081 164 N CA -0.590 52.307 53.050 -0.256 0.000 0.973 164 N CB 1.589 39.866 38.487 -0.351 0.000 1.105 164 N HN 0.347 nan 8.380 nan 0.000 0.470 165 V N 3.562 123.248 119.914 -0.381 0.000 2.349 165 V HA 0.362 4.481 4.120 -0.002 0.000 0.284 165 V C -0.861 175.046 176.094 -0.311 0.000 1.014 165 V CA -0.650 61.511 62.300 -0.231 0.000 0.826 165 V CB -0.180 31.583 31.823 -0.100 0.000 1.009 165 V HN 0.525 nan 8.190 nan 0.000 0.431 166 F N 1.688 121.624 119.950 -0.023 0.000 2.404 166 F HA 0.478 5.003 4.527 -0.002 0.000 0.339 166 F C 0.680 176.441 175.800 -0.064 0.000 1.105 166 F CA -0.799 57.196 58.000 -0.008 0.000 1.087 166 F CB 0.940 39.941 39.000 0.003 0.000 1.143 166 F HN 0.381 nan 8.300 nan 0.000 0.491 167 D N 1.847 122.364 120.400 0.194 0.000 2.371 167 D HA 0.002 4.641 4.640 -0.002 0.000 0.256 167 D C -0.160 176.240 176.300 0.166 0.000 1.193 167 D CA 0.174 54.247 54.000 0.123 0.000 0.881 167 D CB 0.377 41.244 40.800 0.113 0.000 1.143 167 D HN 0.269 nan 8.370 nan 0.000 0.473 168 N N 2.222 120.959 118.700 0.061 0.000 2.527 168 N HA 0.104 4.843 4.740 -0.002 0.000 0.236 168 N C -0.318 175.289 175.510 0.161 0.000 0.999 168 N CA -0.225 52.895 53.050 0.117 0.000 0.935 168 N CB 0.042 38.481 38.487 -0.080 0.000 1.132 168 N HN 0.253 nan 8.380 nan 0.000 0.511 169 N N 2.451 121.281 118.700 0.217 0.000 2.280 169 N HA 0.207 4.946 4.740 -0.002 0.000 0.192 169 N C 0.959 176.536 175.510 0.111 0.000 1.109 169 N CA 0.141 53.271 53.050 0.134 0.000 0.855 169 N CB 0.711 39.266 38.487 0.113 0.000 0.974 169 N HN 0.527 nan 8.380 nan 0.000 0.482 170 I N -0.863 119.804 120.570 0.161 0.000 3.035 170 I HA 0.171 4.340 4.170 -0.002 0.000 0.271 170 I C 1.512 177.629 176.117 0.001 0.000 1.190 170 I CA 0.295 61.636 61.300 0.069 0.000 1.472 170 I CB 0.126 38.194 38.000 0.114 0.000 1.116 170 I HN 0.130 nan 8.210 nan 0.000 0.443 171 G N 1.770 110.601 108.800 0.052 0.000 2.141 171 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.242 171 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.242 171 G C 0.248 175.141 174.900 -0.011 0.000 0.982 171 G CA 0.186 45.306 45.100 0.032 0.000 0.662 171 G HN 0.479 nan 8.290 nan 0.000 0.527 172 V N -3.007 116.866 119.914 -0.068 0.000 3.130 172 V HA 0.978 5.097 4.120 -0.002 0.000 0.310 172 V C -0.762 175.278 176.094 -0.090 0.000 1.158 172 V CA -1.111 61.069 62.300 -0.200 0.000 1.029 172 V CB 2.303 33.822 31.823 -0.506 0.000 1.057 172 V HN 1.246 nan 8.190 nan 0.000 0.436 173 L N 1.982 123.163 121.223 -0.070 0.000 2.506 173 L HA 0.898 5.237 4.340 -0.002 0.000 0.257 173 L C 0.243 177.174 176.870 0.101 0.000 0.964 173 L CA 0.945 55.869 54.840 0.139 0.000 0.836 173 L CB 2.261 44.353 42.059 0.056 0.000 1.384 173 L HN 1.289 nan 8.230 nan 0.000 0.410 174 T N 0.161 114.860 114.554 0.242 0.000 1.812 174 T HA 0.611 4.960 4.350 -0.002 0.000 0.173 174 T C 0.185 175.063 174.700 0.298 0.000 0.710 174 T CA 0.003 62.215 62.100 0.186 0.000 1.065 174 T CB 0.318 69.283 68.868 0.161 0.000 3.214 174 T HN 0.599 nan 8.240 nan 0.000 0.403 175 N N 0.085 118.933 118.700 0.248 0.000 3.427 175 N HA 0.585 5.324 4.740 -0.002 0.000 0.364 175 N C -1.010 174.679 175.510 0.298 0.000 1.538 175 N CA -0.872 52.330 53.050 0.254 0.000 0.662 175 N CB 0.607 39.194 38.487 0.168 0.000 1.881 175 N HN 0.456 nan 8.380 nan 0.000 0.634 176 S N 1.533 117.359 115.700 0.209 0.000 2.573 176 S HA 0.189 4.658 4.470 -0.002 0.000 0.277 176 S C -2.141 172.460 174.600 0.003 0.000 1.346 176 S CA -0.584 57.678 58.200 0.103 0.000 1.034 176 S CB 0.369 63.557 63.200 -0.021 0.000 0.879 176 S HN 0.285 nan 8.310 nan 0.000 0.528 177 P HA 0.193 nan 4.420 nan 0.000 0.318 177 P C 0.065 177.229 177.300 -0.226 0.000 1.309 177 P CA -0.574 62.032 63.100 -0.824 0.000 0.736 177 P CB -0.254 30.590 31.700 -1.426 0.000 1.440 178 T N -2.938 111.436 114.554 -0.300 0.000 2.855 178 T HA -0.025 4.324 4.350 -0.002 0.000 0.322 178 T C 0.923 175.695 174.700 0.120 0.000 1.088 178 T CA -0.087 62.090 62.100 0.129 0.000 1.104 178 T CB -0.387 68.549 68.868 0.113 0.000 0.996 178 T HN 0.198 nan 8.240 nan 0.000 0.549 179 F N 2.119 121.984 119.950 -0.142 0.000 2.126 179 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 179 F C 2.287 177.878 175.800 -0.349 0.000 1.096 179 F CA 2.334 60.159 58.000 -0.292 0.000 1.255 179 F CB -0.493 38.116 39.000 -0.650 0.000 0.997 179 F HN 0.827 nan 8.300 nan 0.000 0.479 180 D N -1.291 118.808 120.400 -0.502 0.000 2.218 180 D HA -0.312 4.327 4.640 -0.002 0.000 0.204 180 D C 2.182 178.326 176.300 -0.260 0.000 0.976 180 D CA 1.221 55.015 54.000 -0.344 0.000 0.853 180 D CB -1.556 39.200 40.800 -0.073 0.000 0.939 180 D HN 0.585 nan 8.370 nan 0.000 0.481 181 W N 1.764 122.838 121.300 -0.376 0.000 2.355 181 W HA -0.180 4.479 4.660 -0.002 0.000 0.309 181 W C 2.552 178.761 176.519 -0.517 0.000 1.206 181 W CA 1.839 58.935 57.345 -0.415 0.000 1.284 181 W CB -0.253 28.912 29.460 -0.492 0.000 1.145 181 W HN -0.007 nan 8.180 nan 0.000 0.502 182 H N -0.741 118.188 119.070 -0.236 0.000 2.353 182 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 182 H C 2.264 177.154 175.328 -0.731 0.000 1.090 182 H CA 2.077 57.724 56.048 -0.668 0.000 1.327 182 H CB -0.913 27.933 29.762 -1.526 0.000 1.383 182 H HN 0.105 nan 8.280 nan 0.000 0.508 183 V N 1.322 120.880 119.914 -0.593 0.000 2.287 183 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 183 V C 2.854 178.775 176.094 -0.289 0.000 1.053 183 V CA 1.736 63.795 62.300 -0.401 0.000 1.027 183 V CB -1.027 30.538 31.823 -0.430 0.000 0.646 183 V HN 0.468 nan 8.190 nan 0.000 0.447 184 A N 0.160 122.759 122.820 -0.369 0.000 1.969 184 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 184 A C 2.061 179.404 177.584 -0.401 0.000 1.169 184 A CA 1.994 53.819 52.037 -0.352 0.000 0.635 184 A CB -0.778 17.985 19.000 -0.395 0.000 0.810 184 A HN 0.585 nan 8.150 nan 0.000 0.445 185 N N 0.196 118.551 118.700 -0.575 0.000 2.244 185 N HA -0.066 4.673 4.740 -0.002 0.000 0.183 185 N C 1.479 176.963 175.510 -0.042 0.000 1.016 185 N CA 1.155 53.918 53.050 -0.478 0.000 0.866 185 N CB -0.461 37.600 38.487 -0.711 0.000 0.980 185 N HN 0.488 nan 8.380 nan 0.000 0.430 186 L N 0.245 121.488 121.223 0.033 0.000 2.129 186 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 186 L C 1.581 178.599 176.870 0.247 0.000 1.087 186 L CA 0.918 55.908 54.840 0.250 0.000 0.757 186 L CB -0.552 41.583 42.059 0.127 0.000 0.896 186 L HN 0.250 nan 8.230 nan 0.000 0.434 187 N N -0.177 118.553 118.700 0.050 0.000 2.348 187 N HA -0.232 4.507 4.740 -0.002 0.000 0.185 187 N C 1.830 177.315 175.510 -0.041 0.000 1.019 187 N CA 0.907 53.961 53.050 0.006 0.000 0.880 187 N CB -0.188 38.260 38.487 -0.066 0.000 0.965 187 N HN 0.357 nan 8.380 nan 0.000 0.437 188 Q N -0.282 119.444 119.800 -0.124 0.000 2.291 188 Q HA -0.029 4.310 4.340 -0.002 0.000 0.205 188 Q C 0.197 175.908 176.000 -0.481 0.000 0.970 188 Q CA 1.234 56.812 55.803 -0.374 0.000 0.876 188 Q CB -0.034 28.340 28.738 -0.606 0.000 0.935 188 Q HN 0.456 nan 8.270 nan 0.000 0.455 189 Y N -0.880 119.423 120.300 0.006 0.000 2.708 189 Y HA 0.163 4.712 4.550 -0.002 0.000 0.287 189 Y C 1.359 177.228 175.900 -0.052 0.000 1.145 189 Y CA -0.212 57.838 58.100 -0.084 0.000 1.249 189 Y CB 0.289 38.624 38.460 -0.208 0.000 1.152 189 Y HN 0.051 nan 8.280 nan 0.000 0.532 190 V N -2.820 117.153 119.914 0.099 0.000 2.867 190 V HA -0.096 4.023 4.120 -0.002 0.000 0.260 190 V C 1.852 177.951 176.094 0.007 0.000 1.099 190 V CA 2.019 64.372 62.300 0.089 0.000 1.122 190 V CB -0.835 31.016 31.823 0.047 0.000 0.708 190 V HN 0.443 nan 8.190 nan 0.000 0.490 191 G N -0.085 108.691 108.800 -0.041 0.000 2.985 191 G HA2 0.260 4.219 3.960 -0.002 0.000 0.209 191 G HA3 0.260 4.219 3.960 -0.002 0.000 0.209 191 G C 0.545 175.382 174.900 -0.104 0.000 1.165 191 G CA -0.381 44.680 45.100 -0.065 0.000 0.776 191 G HN 0.504 nan 8.290 nan 0.000 0.541 192 L N 0.619 121.745 121.223 -0.162 0.000 2.426 192 L HA 0.395 4.734 4.340 -0.002 0.000 0.271 192 L C 0.450 177.138 176.870 -0.303 0.000 1.169 192 L CA -0.009 54.675 54.840 -0.260 0.000 0.836 192 L CB 0.757 42.526 42.059 -0.483 0.000 1.112 192 L HN 0.063 nan 8.230 nan 0.000 0.465 193 R N 1.679 122.009 120.500 -0.283 0.000 2.575 193 R HA 0.247 4.586 4.340 -0.002 0.000 0.293 193 R C -0.490 175.676 176.300 -0.223 0.000 0.983 193 R CA -0.662 55.260 56.100 -0.297 0.000 0.887 193 R CB 1.627 31.848 30.300 -0.131 0.000 1.184 193 R HN 0.396 nan 8.270 nan 0.000 0.445 194 Y N 0.130 120.442 120.300 0.019 0.000 2.420 194 Y HA 0.064 4.613 4.550 -0.002 0.000 0.292 194 Y C 0.470 176.375 175.900 0.009 0.000 1.119 194 Y CA -0.045 58.065 58.100 0.015 0.000 1.229 194 Y CB -0.158 38.321 38.460 0.030 0.000 1.026 194 Y HN 0.444 nan 8.280 nan 0.000 0.554 195 N N 1.293 120.065 118.700 0.120 0.000 2.520 195 N HA 0.111 4.850 4.740 -0.002 0.000 0.273 195 N C -0.229 175.307 175.510 0.043 0.000 1.155 195 N CA -0.429 52.665 53.050 0.074 0.000 0.967 195 N CB 0.437 38.956 38.487 0.054 0.000 1.092 195 N HN 0.041 nan 8.380 nan 0.000 0.457 196 Q N 1.407 121.231 119.800 0.039 0.000 2.315 196 Q HA 0.070 4.409 4.340 -0.002 0.000 0.289 196 Q C -1.155 174.860 176.000 0.026 0.000 1.044 196 Q CA 0.196 56.016 55.803 0.029 0.000 0.920 196 Q CB 0.544 29.297 28.738 0.025 0.000 1.214 196 Q HN 0.367 nan 8.270 nan 0.000 0.392 197 V N 8.603 128.533 119.914 0.026 0.000 2.277 197 V HA 0.220 4.339 4.120 -0.002 0.000 0.269 197 V C -1.595 174.525 176.094 0.042 0.000 1.036 197 V CA -1.052 61.271 62.300 0.038 0.000 0.821 197 V CB 0.926 32.777 31.823 0.046 0.000 1.052 197 V HN 0.920 nan 8.190 nan 0.000 0.462 198 P HA -0.007 nan 4.420 nan 0.000 0.222 198 P C 0.295 177.623 177.300 0.047 0.000 1.153 198 P CA 1.099 64.219 63.100 0.034 0.000 0.798 198 P CB 0.697 32.411 31.700 0.024 0.000 0.796 199 E N -0.914 119.324 120.200 0.064 0.000 2.413 199 E HA 0.406 4.754 4.350 -0.002 0.000 0.277 199 E C -1.984 174.711 176.600 0.158 0.000 0.958 199 E CA -0.998 55.453 56.400 0.086 0.000 0.779 199 E CB 1.486 31.212 29.700 0.043 0.000 1.278 199 E HN -0.047 nan 8.360 nan 0.000 0.456 200 F N 0.948 120.893 119.950 -0.007 0.000 2.588 200 F HA 0.386 4.912 4.527 -0.002 0.000 0.318 200 F C -0.879 174.916 175.800 -0.007 0.000 1.155 200 F CA -0.690 57.304 58.000 -0.008 0.000 0.967 200 F CB 1.969 40.963 39.000 -0.010 0.000 1.236 200 F HN 0.482 nan 8.300 nan 0.000 0.455 201 K N 6.790 127.000 120.400 -0.315 0.000 2.231 201 K HA 0.352 4.671 4.320 -0.002 0.000 0.275 201 K C -0.919 175.615 176.600 -0.110 0.000 1.105 201 K CA -0.523 55.670 56.287 -0.156 0.000 0.931 201 K CB 0.580 32.974 32.500 -0.177 0.000 1.296 201 K HN 0.750 nan 8.250 nan 0.000 0.446 202 L N 5.924 127.237 121.223 0.150 0.000 2.536 202 L HA 0.201 4.540 4.340 -0.002 0.000 0.242 202 L C 0.732 177.655 176.870 0.088 0.000 1.280 202 L CA 0.817 55.786 54.840 0.216 0.000 1.221 202 L CB -0.196 42.016 42.059 0.255 0.000 1.449 202 L HN 1.029 nan 8.230 nan 0.000 0.405 203 G N 1.561 110.380 108.800 0.032 0.000 2.677 203 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.321 203 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.321 203 G C 0.771 175.676 174.900 0.009 0.000 1.181 203 G CA 0.490 45.597 45.100 0.013 0.000 0.965 203 G HN 0.457 nan 8.290 nan 0.000 0.548 204 D N 1.461 121.871 120.400 0.016 0.000 2.340 204 D HA 0.202 4.841 4.640 -0.002 0.000 0.220 204 D C 1.162 177.473 176.300 0.019 0.000 1.039 204 D CA 0.963 54.971 54.000 0.012 0.000 0.866 204 D CB 0.521 41.327 40.800 0.010 0.000 0.913 204 D HN 0.411 nan 8.370 nan 0.000 0.523 205 Q N 0.951 120.769 119.800 0.031 0.000 2.322 205 Q HA 0.276 4.615 4.340 -0.002 0.000 0.265 205 Q C -0.838 175.193 176.000 0.052 0.000 0.985 205 Q CA -0.639 55.187 55.803 0.039 0.000 0.849 205 Q CB 1.398 30.162 28.738 0.045 0.000 1.274 205 Q HN -0.077 nan 8.270 nan 0.000 0.449 206 S N 4.442 120.168 115.700 0.042 0.000 2.475 206 S HA 0.629 5.097 4.470 -0.002 0.000 0.281 206 S C -0.394 174.245 174.600 0.065 0.000 1.198 206 S CA -0.773 57.456 58.200 0.049 0.000 1.063 206 S CB 0.359 63.575 63.200 0.027 0.000 0.972 206 S HN 0.616 nan 8.310 nan 0.000 0.486 207 L N 3.318 124.604 121.223 0.105 0.000 2.307 207 L HA 0.572 4.911 4.340 -0.002 0.000 0.284 207 L C -0.159 176.765 176.870 0.088 0.000 1.023 207 L CA -0.570 54.331 54.840 0.101 0.000 0.810 207 L CB 1.886 44.029 42.059 0.140 0.000 1.231 207 L HN 0.690 nan 8.230 nan 0.000 0.423 208 T N 1.201 115.787 114.554 0.054 0.000 2.861 208 T HA 0.529 4.878 4.350 -0.002 0.000 0.287 208 T C 0.053 174.771 174.700 0.031 0.000 1.003 208 T CA -0.600 61.526 62.100 0.043 0.000 0.977 208 T CB 1.897 70.782 68.868 0.029 0.000 0.996 208 T HN 0.672 nan 8.240 nan 0.000 0.448 209 A N 2.929 125.768 122.820 0.031 0.000 2.566 209 A HA 0.269 4.588 4.320 -0.002 0.000 0.245 209 A C 1.319 178.911 177.584 0.012 0.000 1.056 209 A CA -0.076 51.973 52.037 0.019 0.000 0.757 209 A CB -0.375 18.637 19.000 0.021 0.000 0.979 209 A HN 0.963 nan 8.150 nan 0.000 0.508 210 L N 2.640 123.867 121.223 0.006 0.000 2.109 210 L HA 0.167 4.506 4.340 -0.002 0.000 0.207 210 L C 1.509 178.382 176.870 0.004 0.000 1.086 210 L CA 1.187 56.030 54.840 0.004 0.000 0.760 210 L CB -0.460 41.599 42.059 0.000 0.000 0.910 210 L HN 0.825 nan 8.230 nan 0.000 0.437 211 G N -2.252 106.551 108.800 0.004 0.000 2.749 211 G HA2 0.363 4.322 3.960 -0.002 0.000 0.300 211 G HA3 0.363 4.322 3.960 -0.002 0.000 0.300 211 G C -1.485 173.418 174.900 0.006 0.000 1.352 211 G CA -0.572 44.531 45.100 0.004 0.000 0.789 211 G HN -0.247 nan 8.290 nan 0.000 0.509 212 Q N -0.532 119.272 119.800 0.006 0.000 2.373 212 Q HA 0.463 4.802 4.340 -0.002 0.000 0.255 212 Q C 0.963 176.968 176.000 0.008 0.000 0.980 212 Q CA 1.069 56.877 55.803 0.008 0.000 0.882 212 Q CB 1.228 29.970 28.738 0.007 0.000 1.249 212 Q HN 1.832 nan 8.270 nan 0.000 0.438 213 G N 0.727 109.535 108.800 0.013 0.000 2.148 213 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.203 213 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.203 213 G C 0.763 175.666 174.900 0.005 0.000 0.993 213 G CA 0.513 45.621 45.100 0.014 0.000 0.661 213 G HN 0.636 nan 8.290 nan 0.000 0.518 214 T N -1.924 112.632 114.554 0.003 0.000 2.929 214 T HA 0.152 4.501 4.350 -0.002 0.000 0.271 214 T C 2.400 177.091 174.700 -0.015 0.000 1.085 214 T CA 1.766 63.861 62.100 -0.007 0.000 1.125 214 T CB -0.256 68.611 68.868 -0.001 0.000 0.874 214 T HN 1.178 nan 8.240 nan 0.000 0.494 215 G N 1.140 109.934 108.800 -0.009 0.000 2.443 215 G HA2 0.086 4.045 3.960 -0.002 0.000 0.219 215 G HA3 0.086 4.045 3.960 -0.002 0.000 0.219 215 G C 1.312 176.179 174.900 -0.055 0.000 1.131 215 G CA 0.174 45.257 45.100 -0.029 0.000 0.775 215 G HN 0.549 nan 8.290 nan 0.000 0.547 216 L N 1.262 122.462 121.223 -0.038 0.000 2.628 216 L HA 0.209 4.548 4.340 -0.002 0.000 0.229 216 L C 0.426 177.262 176.870 -0.057 0.000 1.137 216 L CA -0.452 54.354 54.840 -0.057 0.000 0.909 216 L CB 0.470 42.518 42.059 -0.017 0.000 1.137 216 L HN -0.093 nan 8.230 nan 0.000 0.470 217 V N 1.141 121.027 119.914 -0.046 0.000 2.557 217 V HA 0.154 4.273 4.120 -0.002 0.000 0.301 217 V C 1.301 177.372 176.094 -0.038 0.000 1.026 217 V CA 1.429 63.704 62.300 -0.041 0.000 1.137 217 V CB 0.374 32.171 31.823 -0.044 0.000 0.917 217 V HN 0.670 nan 8.190 nan 0.000 0.484 218 G N 4.084 112.872 108.800 -0.020 0.000 2.284 218 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.201 218 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.201 218 G C -0.155 174.781 174.900 0.060 0.000 0.998 218 G CA -0.091 45.020 45.100 0.019 0.000 0.651 218 G HN 0.688 nan 8.290 nan 0.000 0.489 219 L N 4.168 125.374 121.223 -0.027 0.000 2.513 219 L HA 0.505 4.843 4.340 -0.002 0.000 0.272 219 L C -1.222 175.605 176.870 -0.072 0.000 1.187 219 L CA -1.328 53.447 54.840 -0.109 0.000 0.895 219 L CB 0.049 42.025 42.059 -0.137 0.000 1.147 219 L HN 0.141 nan 8.230 nan 0.000 0.483 220 P HA 0.219 nan 4.420 nan 0.000 0.276 220 P C 0.081 177.321 177.300 -0.101 0.000 1.230 220 P CA -0.337 62.734 63.100 -0.048 0.000 0.776 220 P CB 1.233 32.929 31.700 -0.006 0.000 0.888 221 G N 1.915 110.647 108.800 -0.113 0.000 3.159 221 G HA2 0.017 3.976 3.960 -0.002 0.000 0.232 221 G HA3 0.017 3.976 3.960 -0.002 0.000 0.232 221 G C 0.304 174.992 174.900 -0.353 0.000 1.116 221 G CA -0.234 44.749 45.100 -0.194 0.000 0.767 221 G HN 0.636 nan 8.290 nan 0.000 0.547 222 D N -0.257 119.982 120.400 -0.268 0.000 2.447 222 D HA 0.168 4.807 4.640 -0.002 0.000 0.265 222 D C -0.197 175.825 176.300 -0.463 0.000 1.250 222 D CA -0.489 53.330 54.000 -0.302 0.000 1.046 222 D CB 0.671 41.444 40.800 -0.045 0.000 1.095 222 D HN 0.033 nan 8.370 nan 0.000 0.555 223 F N -0.846 119.130 119.950 0.044 0.000 2.668 223 F HA 0.106 4.632 4.527 -0.002 0.000 0.301 223 F C 1.001 176.832 175.800 0.052 0.000 1.106 223 F CA -0.637 57.390 58.000 0.045 0.000 1.289 223 F CB 0.212 39.235 39.000 0.039 0.000 1.006 223 F HN 0.213 nan 8.300 nan 0.000 0.535 224 T N -2.247 112.404 114.554 0.163 0.000 2.900 224 T HA 0.097 4.446 4.350 -0.002 0.000 0.307 224 T C -1.638 173.151 174.700 0.148 0.000 1.065 224 T CA -1.411 60.771 62.100 0.136 0.000 1.105 224 T CB 1.246 70.176 68.868 0.104 0.000 0.979 224 T HN -0.147 nan 8.240 nan 0.000 0.544 225 P HA -0.119 nan 4.420 nan 0.000 0.216 225 P C 1.694 179.160 177.300 0.276 0.000 1.153 225 P CA 1.726 64.939 63.100 0.189 0.000 0.858 225 P CB -0.299 31.512 31.700 0.185 0.000 0.789 226 A N -0.816 122.191 122.820 0.312 0.000 1.877 226 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 226 A C 2.385 180.169 177.584 0.333 0.000 1.186 226 A CA 2.258 54.557 52.037 0.437 0.000 0.620 226 A CB -1.520 17.707 19.000 0.379 0.000 0.822 226 A HN 0.129 nan 8.150 nan 0.000 0.443 227 S N -0.538 115.283 115.700 0.202 0.000 2.368 227 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 227 S C 2.080 176.725 174.600 0.075 0.000 1.030 227 S CA 1.308 59.568 58.200 0.100 0.000 0.999 227 S CB -0.308 62.911 63.200 0.032 0.000 0.844 227 S HN 0.574 nan 8.310 nan 0.000 0.459 228 R N -0.171 120.389 120.500 0.101 0.000 2.081 228 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 228 R C 2.053 178.409 176.300 0.093 0.000 1.131 228 R CA 1.340 57.484 56.100 0.073 0.000 0.960 228 R CB -0.466 29.889 30.300 0.092 0.000 0.856 228 R HN 0.380 nan 8.270 nan 0.000 0.436 229 F N 1.695 121.655 119.950 0.017 0.000 2.069 229 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 229 F C 2.085 177.900 175.800 0.024 0.000 1.113 229 F CA 1.379 59.377 58.000 -0.004 0.000 1.214 229 F CB -0.128 38.852 39.000 -0.033 0.000 0.978 229 F HN -0.135 nan 8.300 nan 0.000 0.474 230 I N 0.558 121.336 120.570 0.346 0.000 2.127 230 I HA -0.310 3.859 4.170 -0.002 0.000 0.241 230 I C 2.520 178.732 176.117 0.158 0.000 1.075 230 I CA 1.552 62.981 61.300 0.214 0.000 1.334 230 I CB -1.467 36.464 38.000 -0.116 0.000 1.040 230 I HN 0.208 nan 8.210 nan 0.000 0.405 231 R N 0.328 120.851 120.500 0.039 0.000 2.080 231 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 231 R C 2.330 178.639 176.300 0.015 0.000 1.137 231 R CA 1.640 57.749 56.100 0.016 0.000 0.943 231 R CB -0.725 29.552 30.300 -0.038 0.000 0.846 231 R HN 0.257 nan 8.270 nan 0.000 0.431 232 V N 1.149 121.026 119.914 -0.061 0.000 2.343 232 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 232 V C 2.567 178.566 176.094 -0.159 0.000 1.051 232 V CA 1.879 64.098 62.300 -0.136 0.000 1.036 232 V CB -0.900 30.798 31.823 -0.210 0.000 0.654 232 V HN 0.404 nan 8.190 nan 0.000 0.451 233 A N -0.292 122.405 122.820 -0.206 0.000 1.883 233 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 233 A C 2.039 179.480 177.584 -0.239 0.000 1.186 233 A CA 2.120 53.992 52.037 -0.276 0.000 0.624 233 A CB -0.716 18.098 19.000 -0.310 0.000 0.822 233 A HN 0.489 nan 8.150 nan 0.000 0.444 234 F N -0.474 119.460 119.950 -0.025 0.000 2.234 234 F HA 0.072 4.598 4.527 -0.002 0.000 0.296 234 F C 2.077 177.867 175.800 -0.017 0.000 1.089 234 F CA 0.832 58.873 58.000 0.069 0.000 1.343 234 F CB -0.296 38.782 39.000 0.131 0.000 1.040 234 F HN 0.071 nan 8.300 nan 0.000 0.498 235 L N -0.296 120.977 121.223 0.083 0.000 2.046 235 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 235 L C 2.672 179.473 176.870 -0.115 0.000 1.077 235 L CA 1.377 56.188 54.840 -0.048 0.000 0.747 235 L CB -0.565 41.464 42.059 -0.049 0.000 0.896 235 L HN 0.064 nan 8.230 nan 0.000 0.432 236 R N 0.372 120.805 120.500 -0.112 0.000 2.073 236 R HA -0.231 4.108 4.340 -0.002 0.000 0.234 236 R C 1.987 178.219 176.300 -0.113 0.000 1.134 236 R CA 2.244 58.273 56.100 -0.119 0.000 0.952 236 R CB -0.277 29.945 30.300 -0.130 0.000 0.850 236 R HN 0.315 nan 8.270 nan 0.000 0.433 237 D N 0.246 120.580 120.400 -0.110 0.000 2.104 237 D HA -0.088 4.551 4.640 -0.002 0.000 0.194 237 D C 0.564 176.787 176.300 -0.129 0.000 0.994 237 D CA 1.366 55.322 54.000 -0.073 0.000 0.830 237 D CB -0.141 40.647 40.800 -0.021 0.000 0.959 237 D HN 0.414 nan 8.370 nan 0.000 0.452 241 K N 1.630 122.013 120.400 -0.027 0.000 2.026 241 K HA -0.036 4.283 4.320 -0.002 0.000 0.208 241 K C 1.184 177.784 176.600 0.001 0.000 1.048 241 K CA 2.249 58.540 56.287 0.008 0.000 0.929 241 K CB -0.115 32.418 32.500 0.056 0.000 0.713 241 K HN 0.396 nan 8.250 nan 0.000 0.439 242 N N -0.556 118.127 118.700 -0.029 0.000 2.322 242 N HA -0.002 4.737 4.740 -0.002 0.000 0.181 242 N C -0.213 175.281 175.510 -0.027 0.000 1.088 242 N CA 0.310 53.347 53.050 -0.022 0.000 0.885 242 N CB 0.812 39.279 38.487 -0.033 0.000 1.013 242 N HN 0.038 nan 8.380 nan 0.000 0.472 243 D N -0.078 120.300 120.400 -0.037 0.000 2.785 243 D HA 0.028 4.667 4.640 -0.002 0.000 0.324 243 D C 0.575 176.859 176.300 -0.026 0.000 1.523 243 D CA 0.039 54.020 54.000 -0.032 0.000 0.789 243 D CB 0.676 41.449 40.800 -0.044 0.000 1.171 243 D HN 0.095 nan 8.370 nan 0.000 0.447 244 K N 1.517 121.904 120.400 -0.021 0.000 2.059 244 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 244 K C 1.283 177.873 176.600 -0.017 0.000 1.050 244 K CA 1.849 58.126 56.287 -0.017 0.000 0.927 244 K CB 0.213 32.707 32.500 -0.011 0.000 0.714 244 K HN 0.055 nan 8.250 nan 0.000 0.447 245 D N -0.552 119.840 120.400 -0.014 0.000 2.336 245 D HA -0.063 4.576 4.640 -0.002 0.000 0.229 245 D C 0.781 177.073 176.300 -0.014 0.000 1.061 245 D CA 0.708 54.700 54.000 -0.013 0.000 0.875 245 D CB 0.322 41.117 40.800 -0.010 0.000 0.904 245 D HN 0.216 nan 8.370 nan 0.000 0.525 246 S N -0.812 114.879 115.700 -0.015 0.000 2.780 246 S HA 0.244 4.713 4.470 -0.002 0.000 0.248 246 S C 0.621 175.216 174.600 -0.009 0.000 1.036 246 S CA -0.697 57.495 58.200 -0.013 0.000 1.061 246 S CB -0.349 62.841 63.200 -0.017 0.000 1.037 246 S HN 0.126 nan 8.310 nan 0.000 0.584 247 I N 4.363 124.928 120.570 -0.008 0.000 2.587 247 I HA 0.227 4.395 4.170 -0.002 0.000 0.284 247 I C -0.067 176.055 176.117 0.008 0.000 1.134 247 I CA 0.134 61.437 61.300 0.005 0.000 1.410 247 I CB 0.193 38.194 38.000 0.003 0.000 1.392 247 I HN 0.420 nan 8.210 nan 0.000 0.545 248 D N 4.879 125.295 120.400 0.026 0.000 2.732 248 D HA 0.165 4.804 4.640 -0.002 0.000 0.292 248 D C 0.514 176.838 176.300 0.041 0.000 1.135 248 D CA -0.804 53.205 54.000 0.015 0.000 1.071 248 D CB 0.620 41.419 40.800 -0.002 0.000 1.457 248 D HN 0.211 nan 8.370 nan 0.000 0.547 249 L N -0.049 121.168 121.223 -0.010 0.000 2.021 249 L HA -0.090 4.248 4.340 -0.002 0.000 0.215 249 L C 1.971 178.929 176.870 0.147 0.000 1.074 249 L CA 1.691 56.519 54.840 -0.021 0.000 0.760 249 L CB -0.838 41.085 42.059 -0.226 0.000 0.889 249 L HN 0.629 nan 8.230 nan 0.000 0.433 250 I N -0.328 120.298 120.570 0.093 0.000 2.361 250 I HA -0.207 3.962 4.170 -0.002 0.000 0.251 250 I C 2.291 178.574 176.117 0.276 0.000 1.133 250 I CA 1.253 62.632 61.300 0.133 0.000 1.413 250 I CB -0.546 37.480 38.000 0.043 0.000 1.073 250 I HN 0.361 nan 8.210 nan 0.000 0.424 251 E N -0.249 120.111 120.200 0.267 0.000 2.110 251 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 251 E C 2.170 178.898 176.600 0.213 0.000 0.988 251 E CA 1.277 57.829 56.400 0.254 0.000 0.804 251 E CB -0.696 29.082 29.700 0.130 0.000 0.745 251 E HN 0.550 nan 8.360 nan 0.000 0.458 252 F N 0.675 120.656 119.950 0.052 0.000 2.095 252 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 252 F C 2.044 177.763 175.800 -0.135 0.000 1.104 252 F CA 1.430 59.388 58.000 -0.070 0.000 1.232 252 F CB -0.289 38.624 39.000 -0.145 0.000 0.987 252 F HN -0.098 nan 8.300 nan 0.000 0.475 253 F N -0.526 119.502 119.950 0.130 0.000 2.186 253 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 253 F C 2.712 178.439 175.800 -0.123 0.000 1.090 253 F CA 1.574 59.562 58.000 -0.021 0.000 1.307 253 F CB -0.945 38.001 39.000 -0.090 0.000 1.019 253 F HN 0.050 nan 8.300 nan 0.000 0.489 254 H N -0.030 119.122 119.070 0.137 0.000 2.352 254 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 254 H C 2.489 177.800 175.328 -0.029 0.000 1.097 254 H CA 1.933 58.006 56.048 0.043 0.000 1.311 254 H CB -0.596 29.180 29.762 0.024 0.000 1.377 254 H HN 0.270 nan 8.280 nan 0.000 0.504 255 I N 0.540 121.123 120.570 0.022 0.000 2.142 255 I HA -0.275 3.894 4.170 -0.002 0.000 0.240 255 I C 2.510 178.547 176.117 -0.133 0.000 1.078 255 I CA 1.067 62.309 61.300 -0.096 0.000 1.343 255 I CB -0.282 37.595 38.000 -0.205 0.000 1.046 255 I HN 0.109 nan 8.210 nan 0.000 0.405 256 L N 0.361 121.454 121.223 -0.217 0.000 2.201 256 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 256 L C 2.132 178.973 176.870 -0.049 0.000 1.105 256 L CA 0.814 55.542 54.840 -0.187 0.000 0.775 256 L CB -0.706 41.176 42.059 -0.295 0.000 0.913 256 L HN 0.311 nan 8.230 nan 0.000 0.440 257 N N 0.255 118.955 118.700 0.000 0.000 2.205 257 N HA -0.230 4.509 4.740 -0.002 0.000 0.186 257 N C 1.601 177.151 175.510 0.067 0.000 1.015 257 N CA 1.041 54.121 53.050 0.051 0.000 0.862 257 N CB -0.526 37.996 38.487 0.058 0.000 0.986 257 N HN 0.360 nan 8.380 nan 0.000 0.429 258 N N 0.831 119.558 118.700 0.044 0.000 2.289 258 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 258 N C 0.939 176.482 175.510 0.055 0.000 1.016 258 N CA 1.253 54.328 53.050 0.041 0.000 0.872 258 N CB 0.386 38.877 38.487 0.006 0.000 0.973 258 N HN 0.173 nan 8.380 nan 0.000 0.433 259 V N -2.540 117.411 119.914 0.062 0.000 3.319 259 V HA 0.547 4.666 4.120 -0.002 0.000 0.317 259 V C 0.881 177.105 176.094 0.217 0.000 1.411 259 V CA -0.380 61.986 62.300 0.110 0.000 1.112 259 V CB -0.230 31.616 31.823 0.038 0.000 1.031 259 V HN 0.198 nan 8.190 nan 0.000 0.448 263 R N 1.739 122.273 120.500 0.056 0.000 2.537 263 R HA 0.368 4.707 4.340 -0.002 0.000 0.281 263 R C 1.351 177.636 176.300 -0.025 0.000 0.988 263 R CA 1.882 57.950 56.100 -0.054 0.000 1.077 263 R CB 0.157 30.444 30.300 -0.022 0.000 0.932 263 R HN 1.611 nan 8.270 nan 0.000 0.409 264 G N 1.654 110.423 108.800 -0.051 0.000 2.308 264 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.221 264 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.221 264 G C 0.626 175.509 174.900 -0.028 0.000 1.032 264 G CA 0.379 45.464 45.100 -0.025 0.000 0.623 264 G HN 0.690 nan 8.290 nan 0.000 0.506 265 S N -0.743 114.923 115.700 -0.057 0.000 2.517 265 S HA 0.383 4.852 4.470 -0.002 0.000 0.214 265 S C 0.749 175.313 174.600 -0.059 0.000 0.991 265 S CA 1.221 59.398 58.200 -0.039 0.000 0.906 265 S CB 0.564 63.755 63.200 -0.015 0.000 0.789 265 S HN 0.600 nan 8.310 nan 0.000 0.513 266 T N 3.917 118.399 114.554 -0.120 0.000 3.250 266 T HA 0.411 4.760 4.350 -0.002 0.000 0.391 266 T C -0.620 174.047 174.700 -0.054 0.000 1.502 266 T CA -0.614 61.431 62.100 -0.091 0.000 1.320 266 T CB 0.390 69.152 68.868 -0.176 0.000 1.102 266 T HN 0.125 nan 8.240 nan 0.000 0.610 267 R N 2.435 122.923 120.500 -0.020 0.000 2.312 267 R HA 0.453 4.792 4.340 -0.002 0.000 0.311 267 R C 0.931 177.232 176.300 0.001 0.000 1.004 267 R CA -0.476 55.617 56.100 -0.012 0.000 0.902 267 R CB 0.989 31.286 30.300 -0.004 0.000 1.073 267 R HN 0.640 nan 8.270 nan 0.000 0.457 268 T N -2.264 112.292 114.554 0.004 0.000 2.754 268 T HA 0.087 4.436 4.350 -0.002 0.000 0.286 268 T C 1.605 176.312 174.700 0.011 0.000 0.997 268 T CA -0.786 61.321 62.100 0.013 0.000 0.982 268 T CB 0.719 69.602 68.868 0.024 0.000 1.027 268 T HN 0.176 nan 8.240 nan 0.000 0.529 269 V N 0.985 120.906 119.914 0.011 0.000 2.594 269 V HA -0.066 4.053 4.120 -0.002 0.000 0.253 269 V C 2.134 178.232 176.094 0.007 0.000 1.069 269 V CA 1.763 64.067 62.300 0.007 0.000 1.082 269 V CB -1.059 30.766 31.823 0.003 0.000 0.680 269 V HN 0.865 nan 8.190 nan 0.000 0.469 270 E N -0.397 119.810 120.200 0.010 0.000 2.403 270 E HA 0.093 4.442 4.350 -0.002 0.000 0.187 270 E C 0.504 177.111 176.600 0.012 0.000 1.073 270 E CA -0.057 56.350 56.400 0.011 0.000 0.888 270 E CB -0.324 29.384 29.700 0.013 0.000 1.035 270 E HN 0.574 nan 8.360 nan 0.000 0.471 271 E N 0.152 120.358 120.200 0.010 0.000 2.389 271 E HA -0.259 4.090 4.350 -0.002 0.000 0.243 271 E C -0.602 176.002 176.600 0.008 0.000 1.154 271 E CA 0.553 56.957 56.400 0.008 0.000 0.723 271 E CB -0.990 28.715 29.700 0.007 0.000 1.261 271 E HN 0.218 nan 8.360 nan 0.000 0.390 272 K N 0.096 120.502 120.400 0.010 0.000 2.259 272 K HA 0.461 4.780 4.320 -0.002 0.000 0.249 272 K C -0.329 176.265 176.600 -0.010 0.000 0.942 272 K CA -0.717 55.575 56.287 0.008 0.000 0.816 272 K CB 1.778 34.295 32.500 0.029 0.000 1.155 272 K HN -0.129 nan 8.250 nan 0.000 0.428 273 S N 1.735 117.416 115.700 -0.031 0.000 2.474 273 S HA 0.019 4.488 4.470 -0.002 0.000 0.276 273 S C -0.521 174.029 174.600 -0.084 0.000 1.227 273 S CA -0.337 57.823 58.200 -0.066 0.000 1.050 273 S CB 0.367 63.511 63.200 -0.093 0.000 0.939 273 S HN 0.418 nan 8.310 nan 0.000 0.490 274 D N 3.023 123.372 120.400 -0.084 0.000 2.317 274 D HA 0.444 5.083 4.640 -0.002 0.000 0.252 274 D C -0.497 175.715 176.300 -0.147 0.000 1.174 274 D CA -0.332 53.613 54.000 -0.092 0.000 0.866 274 D CB 0.209 40.973 40.800 -0.060 0.000 1.127 274 D HN 0.355 nan 8.370 nan 0.000 0.467 275 L N 0.421 121.546 121.223 -0.164 0.000 2.359 275 L HA 0.640 4.979 4.340 -0.002 0.000 0.256 275 L C -0.121 176.700 176.870 -0.082 0.000 1.026 275 L CA -0.888 53.839 54.840 -0.188 0.000 0.828 275 L CB 1.264 43.054 42.059 -0.448 0.000 1.406 275 L HN -0.034 nan 8.230 nan 0.000 0.413 276 T N 1.650 116.227 114.554 0.039 0.000 2.848 276 T HA 0.137 4.486 4.350 -0.002 0.000 0.283 276 T C 0.926 175.752 174.700 0.209 0.000 0.919 276 T CA -0.158 62.005 62.100 0.104 0.000 1.071 276 T CB 0.265 69.216 68.868 0.139 0.000 0.912 276 T HN 0.581 nan 8.240 nan 0.000 0.570 277 Q N 2.120 121.998 119.800 0.131 0.000 2.079 277 Q HA -0.016 4.323 4.340 -0.002 0.000 0.200 277 Q C 0.425 176.717 176.000 0.487 0.000 0.974 277 Q CA 1.411 57.378 55.803 0.273 0.000 0.840 277 Q CB 0.014 28.893 28.738 0.234 0.000 0.898 277 Q HN 0.924 nan 8.270 nan 0.000 0.430 278 Y N -3.170 117.334 120.300 0.340 0.000 2.625 278 Y HA 0.630 5.178 4.550 -0.002 0.000 0.338 278 Y C -1.127 174.950 175.900 0.295 0.000 1.123 278 Y CA -1.255 57.069 58.100 0.372 0.000 1.046 278 Y CB 1.124 39.902 38.460 0.530 0.000 1.299 278 Y HN -0.333 nan 8.280 nan 0.000 0.464 279 T N 2.614 117.485 114.554 0.529 0.000 2.840 279 T HA 0.544 4.892 4.350 -0.002 0.000 0.287 279 T C -0.846 174.142 174.700 0.480 0.000 0.991 279 T CA -0.811 61.501 62.100 0.353 0.000 0.964 279 T CB 0.849 69.870 68.868 0.253 0.000 0.954 279 T HN 0.842 nan 8.240 nan 0.000 0.438 280 S N 1.698 117.605 115.700 0.345 0.000 2.549 280 S HA 0.835 5.304 4.470 -0.002 0.000 0.297 280 S C -0.145 174.364 174.600 -0.151 0.000 1.115 280 S CA -0.774 57.506 58.200 0.133 0.000 1.059 280 S CB 1.420 64.679 63.200 0.099 0.000 1.046 280 S HN 0.872 nan 8.310 nan 0.000 0.506 284 L N 2.154 123.438 121.223 0.101 0.000 2.042 284 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 284 L C 2.341 179.243 176.870 0.054 0.000 1.076 284 L CA 2.007 56.896 54.840 0.082 0.000 0.749 284 L CB -0.146 41.960 42.059 0.078 0.000 0.893 284 L HN 0.689 nan 8.230 nan 0.000 0.432 285 E N -0.018 120.223 120.200 0.069 0.000 2.110 285 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 285 E C 1.942 178.563 176.600 0.034 0.000 0.988 285 E CA 0.975 57.404 56.400 0.049 0.000 0.804 285 E CB 0.075 29.816 29.700 0.068 0.000 0.745 285 E HN 0.211 nan 8.360 nan 0.000 0.458 286 K N -1.077 119.348 120.400 0.042 0.000 2.367 286 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 286 K C 0.923 177.529 176.600 0.010 0.000 1.027 286 K CA 0.712 57.016 56.287 0.027 0.000 1.075 286 K CB 0.741 33.265 32.500 0.040 0.000 0.845 286 K HN 0.238 nan 8.250 nan 0.000 0.529 287 G N 2.391 111.203 108.800 0.019 0.000 2.198 287 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.260 287 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.260 287 G C -0.003 174.891 174.900 -0.011 0.000 1.025 287 G CA 0.131 45.243 45.100 0.021 0.000 0.769 287 G HN 0.296 nan 8.290 nan 0.000 0.507 288 I N -0.163 120.373 120.570 -0.056 0.000 2.321 288 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 288 I C 0.084 176.085 176.117 -0.194 0.000 0.998 288 I CA -1.221 59.949 61.300 -0.217 0.000 1.227 288 I CB 1.227 38.960 38.000 -0.445 0.000 1.368 288 I HN 0.127 nan 8.210 nan 0.000 0.466 289 Y N 7.503 127.656 120.300 -0.245 0.000 2.404 289 Y HA 0.382 4.931 4.550 -0.001 0.000 0.344 289 Y C -0.999 174.830 175.900 -0.118 0.000 0.970 289 Y CA -0.349 57.693 58.100 -0.096 0.000 1.180 289 Y CB 0.282 38.741 38.460 -0.002 0.000 1.138 289 Y HN 0.350 nan 8.280 nan 0.000 0.510 290 Y N 6.307 126.554 120.300 -0.089 0.000 2.334 290 Y HA 0.441 4.990 4.550 -0.002 0.000 0.328 290 Y C -0.729 175.238 175.900 0.111 0.000 1.130 290 Y CA -0.604 57.524 58.100 0.048 0.000 1.163 290 Y CB 1.051 39.551 38.460 0.067 0.000 1.207 290 Y HN 0.564 nan 8.280 nan 0.000 0.471 291 Y N 0.925 121.370 120.300 0.243 0.000 2.592 291 Y HA 0.611 5.160 4.550 -0.002 0.000 0.334 291 Y C -1.743 174.284 175.900 0.211 0.000 1.136 291 Y CA -1.632 56.631 58.100 0.271 0.000 1.042 291 Y CB 0.999 39.607 38.460 0.247 0.000 1.325 291 Y HN 0.622 nan 8.280 nan 0.000 0.457 292 N N 0.293 119.080 118.700 0.146 0.000 2.701 292 N HA 0.799 5.538 4.740 -0.002 0.000 0.290 292 N C -1.126 174.489 175.510 0.176 0.000 1.338 292 N CA -0.110 52.888 53.050 -0.086 0.000 0.799 292 N CB 1.818 40.245 38.487 -0.101 0.000 1.491 292 N HN 1.002 nan 8.380 nan 0.000 0.540 293 T N -5.163 109.431 114.554 0.067 0.000 2.864 293 T HA 0.298 4.646 4.350 -0.002 0.000 0.289 293 T C 0.320 175.121 174.700 0.167 0.000 1.082 293 T CA -0.671 61.540 62.100 0.184 0.000 1.009 293 T CB 0.823 69.696 68.868 0.009 0.000 1.234 293 T HN 0.444 nan 8.240 nan 0.000 0.526 294 Y N 0.966 121.349 120.300 0.138 0.000 2.207 294 Y HA -0.071 4.478 4.550 -0.002 0.000 0.287 294 Y C 2.283 178.215 175.900 0.054 0.000 1.156 294 Y CA 2.081 60.237 58.100 0.093 0.000 1.182 294 Y CB -0.105 38.416 38.460 0.102 0.000 0.979 294 Y HN 0.786 nan 8.280 nan 0.000 0.521 295 E N -0.322 120.004 120.200 0.210 0.000 2.112 295 E HA -0.069 4.280 4.350 -0.002 0.000 0.190 295 E C 0.185 176.788 176.600 0.006 0.000 0.979 295 E CA 0.833 57.303 56.400 0.116 0.000 0.814 295 E CB -0.005 29.774 29.700 0.132 0.000 0.762 295 E HN 0.151 nan 8.360 nan 0.000 0.460 296 N N 0.860 119.543 118.700 -0.028 0.000 2.573 296 N HA 0.029 4.768 4.740 -0.002 0.000 0.262 296 N C -0.320 175.120 175.510 -0.116 0.000 1.029 296 N CA -0.324 52.677 53.050 -0.082 0.000 0.882 296 N CB 0.445 38.871 38.487 -0.101 0.000 1.204 296 N HN -0.029 nan 8.380 nan 0.000 0.519 297 N N 2.591 121.215 118.700 -0.126 0.000 2.515 297 N HA -0.101 4.638 4.740 -0.002 0.000 0.185 297 N C 0.124 175.512 175.510 -0.204 0.000 1.109 297 N CA 0.207 53.169 53.050 -0.147 0.000 0.903 297 N CB 0.084 38.484 38.487 -0.145 0.000 0.969 297 N HN 0.653 nan 8.380 nan 0.000 0.450 298 Q N 0.887 120.568 119.800 -0.199 0.000 2.337 298 Q HA 0.164 4.503 4.340 -0.002 0.000 0.270 298 Q C -0.374 175.453 176.000 -0.289 0.000 1.002 298 Q CA -0.262 55.405 55.803 -0.227 0.000 0.888 298 Q CB 0.665 29.297 28.738 -0.175 0.000 1.222 298 Q HN 0.264 nan 8.270 nan 0.000 0.400 299 I N 4.606 124.978 120.570 -0.331 0.000 2.533 299 I HA 0.020 4.188 4.170 -0.002 0.000 0.284 299 I C 0.143 176.134 176.117 -0.210 0.000 1.109 299 I CA 0.007 61.108 61.300 -0.332 0.000 1.412 299 I CB 0.354 38.094 38.000 -0.432 0.000 1.396 299 I HN 0.555 nan 8.210 nan 0.000 0.543 300 N N 5.694 124.234 118.700 -0.266 0.000 2.405 300 N HA 0.661 5.400 4.740 -0.002 0.000 0.299 300 N C -0.806 174.713 175.510 0.015 0.000 1.075 300 N CA -0.556 52.382 53.050 -0.187 0.000 0.884 300 N CB 2.267 40.520 38.487 -0.389 0.000 1.194 300 N HN 0.599 nan 8.380 nan 0.000 0.491 301 A N 1.846 124.667 122.820 0.002 0.000 2.330 301 A HA 0.671 4.990 4.320 -0.002 0.000 0.313 301 A C -0.691 176.810 177.584 -0.139 0.000 1.124 301 A CA -0.578 51.394 52.037 -0.109 0.000 0.774 301 A CB 0.335 19.244 19.000 -0.152 0.000 1.198 301 A HN 0.574 nan 8.150 nan 0.000 0.465 302 I N 2.447 122.930 120.570 -0.145 0.000 2.382 302 I HA 0.337 4.505 4.170 -0.002 0.000 0.286 302 I C -0.173 175.821 176.117 -0.205 0.000 1.002 302 I CA -0.100 61.061 61.300 -0.232 0.000 1.135 302 I CB 1.713 39.543 38.000 -0.283 0.000 1.288 302 I HN 0.683 nan 8.210 nan 0.000 0.448 306 K N 0.736 121.064 120.400 -0.120 0.000 2.418 306 K HA 0.122 4.441 4.320 -0.002 0.000 0.195 306 K C -0.021 176.494 176.600 -0.141 0.000 1.035 306 K CA 0.629 56.849 56.287 -0.112 0.000 1.003 306 K CB 0.324 32.756 32.500 -0.113 0.000 0.793 306 K HN 0.224 nan 8.250 nan 0.000 0.494 307 E N 1.247 121.303 120.200 -0.240 0.000 2.314 307 E HA 0.035 4.384 4.350 -0.002 0.000 0.262 307 E C -0.494 176.028 176.600 -0.131 0.000 1.093 307 E CA -0.513 55.697 56.400 -0.317 0.000 0.908 307 E CB 0.567 29.710 29.700 -0.928 0.000 1.091 307 E HN -0.074 nan 8.360 nan 0.000 0.425 308 N N 1.599 120.275 118.700 -0.041 0.000 2.402 308 N HA 0.026 4.765 4.740 -0.002 0.000 0.252 308 N C 0.646 176.268 175.510 0.186 0.000 1.118 308 N CA 0.076 53.163 53.050 0.061 0.000 0.945 308 N CB 0.158 38.685 38.487 0.067 0.000 1.147 308 N HN 0.412 nan 8.380 nan 0.000 0.495 309 L N 1.447 122.782 121.223 0.186 0.000 2.275 309 L HA -0.017 4.322 4.340 -0.002 0.000 0.215 309 L C 0.474 177.453 176.870 0.181 0.000 1.119 309 L CA 0.796 55.796 54.840 0.267 0.000 0.790 309 L CB -0.043 42.127 42.059 0.185 0.000 0.919 309 L HN 0.457 nan 8.230 nan 0.000 0.443 310 D N 0.538 121.017 120.400 0.132 0.000 2.358 310 D HA 0.118 4.757 4.640 -0.002 0.000 0.224 310 D C 1.073 177.441 176.300 0.113 0.000 1.123 310 D CA 0.142 54.202 54.000 0.099 0.000 0.833 310 D CB 0.212 41.053 40.800 0.068 0.000 0.946 310 D HN 0.170 nan 8.370 nan 0.000 0.505 311 G N 0.548 109.442 108.800 0.156 0.000 2.699 311 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.246 311 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.246 311 G C 0.850 175.854 174.900 0.174 0.000 1.219 311 G CA -0.342 44.855 45.100 0.160 0.000 0.866 311 G HN 0.062 nan 8.290 nan 0.000 0.572 312 N N -0.654 118.151 118.700 0.175 0.000 2.187 312 N HA 0.105 4.844 4.740 -0.002 0.000 0.212 312 N C -0.065 175.659 175.510 0.357 0.000 1.152 312 N CA 0.137 53.326 53.050 0.231 0.000 0.872 312 N CB 1.484 40.052 38.487 0.135 0.000 1.025 312 N HN 0.692 nan 8.380 nan 0.000 0.514 313 E N 0.362 120.698 120.200 0.226 0.000 2.331 313 E HA 0.370 4.719 4.350 -0.002 0.000 0.275 313 E C -0.812 175.671 176.600 -0.195 0.000 0.895 313 E CA -0.598 55.875 56.400 0.122 0.000 0.753 313 E CB 2.263 32.021 29.700 0.095 0.000 1.216 313 E HN -0.036 nan 8.360 nan 0.000 0.434 314 I N 3.476 123.783 120.570 -0.438 0.000 2.618 314 I HA 0.043 4.212 4.170 -0.002 0.000 0.284 314 I C 0.047 176.079 176.117 -0.140 0.000 1.146 314 I CA 0.680 61.732 61.300 -0.413 0.000 1.425 314 I CB 0.379 38.132 38.000 -0.412 0.000 1.383 314 I HN 0.247 nan 8.210 nan 0.000 0.562 315 K N 4.737 125.123 120.400 -0.023 0.000 2.221 315 K HA 0.519 4.838 4.320 -0.002 0.000 0.258 315 K C -0.371 176.137 176.600 -0.154 0.000 0.944 315 K CA -0.719 55.526 56.287 -0.071 0.000 0.823 315 K CB 2.074 34.581 32.500 0.011 0.000 1.113 315 K HN 0.663 nan 8.250 nan 0.000 0.431 316 T N -1.030 113.323 114.554 -0.335 0.000 2.924 316 T HA 0.566 4.915 4.350 -0.002 0.000 0.291 316 T C -0.977 173.380 174.700 -0.572 0.000 1.045 316 T CA -0.736 61.187 62.100 -0.295 0.000 1.015 316 T CB 0.660 69.432 68.868 -0.160 0.000 1.103 316 T HN 0.390 nan 8.240 nan 0.000 0.496 317 Y N -0.020 120.267 120.300 -0.022 0.000 2.442 317 Y HA 0.512 5.061 4.550 -0.001 0.000 0.344 317 Y C 0.376 176.281 175.900 0.008 0.000 0.976 317 Y CA -1.216 56.883 58.100 -0.002 0.000 1.040 317 Y CB 2.101 40.566 38.460 0.008 0.000 1.228 317 Y HN 0.727 nan 8.280 nan 0.000 0.451 318 K N 2.683 123.183 120.400 0.167 0.000 2.416 318 K HA 0.043 4.362 4.320 -0.002 0.000 0.283 318 K C -0.810 175.909 176.600 0.198 0.000 1.037 318 K CA -0.299 56.069 56.287 0.136 0.000 0.995 318 K CB 0.295 32.857 32.500 0.103 0.000 0.938 318 K HN 0.777 nan 8.250 nan 0.000 0.475 319 Y N 5.051 125.369 120.300 0.031 0.000 2.745 319 Y HA -0.099 4.450 4.550 -0.002 0.000 0.335 319 Y C 0.101 176.092 175.900 0.152 0.000 1.212 319 Y CA 0.236 58.371 58.100 0.059 0.000 1.535 319 Y CB 0.025 38.450 38.460 -0.059 0.000 1.220 319 Y HN 0.556 nan 8.280 nan 0.000 0.531 320 N N 6.128 124.819 118.700 -0.016 0.000 2.401 320 N HA 0.067 4.806 4.740 -0.002 0.000 0.255 320 N C -0.527 174.881 175.510 -0.171 0.000 1.110 320 N CA 0.086 53.102 53.050 -0.057 0.000 0.949 320 N CB 0.500 38.952 38.487 -0.059 0.000 1.110 320 N HN 0.737 nan 8.380 nan 0.000 0.490 321 K N 1.533 121.904 120.400 -0.048 0.000 2.537 321 K HA 0.171 4.490 4.320 -0.002 0.000 0.206 321 K C -0.554 176.058 176.600 0.020 0.000 1.041 321 K CA -0.101 56.187 56.287 0.002 0.000 1.090 321 K CB 0.749 33.314 32.500 0.108 0.000 0.833 321 K HN 0.322 nan 8.250 nan 0.000 0.493 322 T N 1.911 116.463 114.554 -0.004 0.000 2.821 322 T HA 0.182 4.530 4.350 -0.002 0.000 0.307 322 T C -0.543 174.147 174.700 -0.017 0.000 1.034 322 T CA -0.655 61.447 62.100 0.004 0.000 0.953 322 T CB 0.792 69.667 68.868 0.012 0.000 0.968 322 T HN 0.044 nan 8.240 nan 0.000 0.462 323 L N 4.070 125.286 121.223 -0.012 0.000 2.667 323 L HA 0.149 4.488 4.340 -0.002 0.000 0.278 323 L C 0.513 177.364 176.870 -0.032 0.000 1.217 323 L CA 0.636 55.456 54.840 -0.032 0.000 0.935 323 L CB 0.325 42.369 42.059 -0.025 0.000 1.193 323 L HN 0.588 nan 8.230 nan 0.000 0.493 324 S N 6.403 122.069 115.700 -0.057 0.000 2.420 324 S HA 0.598 5.067 4.470 -0.002 0.000 0.313 324 S C -0.332 174.222 174.600 -0.077 0.000 1.079 324 S CA -0.718 57.451 58.200 -0.052 0.000 1.104 324 S CB -0.116 63.044 63.200 -0.067 0.000 0.969 324 S HN 0.517 nan 8.310 nan 0.000 0.471 325 I N 4.441 124.964 120.570 -0.079 0.000 2.441 325 I HA 0.344 4.513 4.170 -0.002 0.000 0.295 325 I C 0.024 176.015 176.117 -0.210 0.000 0.994 325 I CA -0.892 60.294 61.300 -0.190 0.000 1.144 325 I CB 1.752 39.562 38.000 -0.318 0.000 1.314 325 I HN 0.554 nan 8.210 nan 0.000 0.445 326 N N 4.251 122.829 118.700 -0.203 0.000 2.415 326 N HA 0.143 4.882 4.740 -0.002 0.000 0.246 326 N C -0.821 174.573 175.510 -0.194 0.000 1.078 326 N CA -0.269 52.703 53.050 -0.129 0.000 0.942 326 N CB 0.196 38.633 38.487 -0.083 0.000 1.140 326 N HN 0.391 nan 8.380 nan 0.000 0.501 327 H N 2.783 121.840 119.070 -0.022 0.000 3.004 327 H HA 0.107 4.662 4.556 -0.002 0.000 0.267 327 H C 1.286 176.604 175.328 -0.016 0.000 1.165 327 H CA -0.465 55.572 56.048 -0.018 0.000 1.450 327 H CB 0.709 30.462 29.762 -0.015 0.000 1.488 327 H HN 0.291 nan 8.280 nan 0.000 0.478 328 V N 2.446 122.386 119.914 0.044 0.000 2.307 328 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 328 V C 1.325 177.439 176.094 0.033 0.000 1.045 328 V CA 1.629 63.942 62.300 0.022 0.000 1.024 328 V CB -0.389 31.432 31.823 -0.002 0.000 0.651 328 V HN 0.818 nan 8.190 nan 0.000 0.449 329 N N 0.000 118.726 118.700 0.043 0.000 1.763 329 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 329 N CA 0.000 53.069 53.050 0.033 0.000 0.885 329 N CB 0.000 38.499 38.487 0.021 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667