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 1of0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEECTHQLHR DLPPTRLWGY DATA SEQUENCE NGLFPGPTIE VKRNENVYVK WMNNLPSTHF LPIDHTIHXX XXXXXEPEVK DATA SEQUENCE TVVHLHGGVT PDDSDGYPEA WFSKDFEQTG PYFKREVYHY PNQQRGAILW DATA SEQUENCE YHDHAMALTR LNVYAGLVGA YIIHDPKEKR LKLPSDEYDV PLLITDRTIN DATA SEQUENCE EDGSLFYPSA PENPSPSLPN PSIVPAFcGE TILVNGKVWP YLEVEPRKYR DATA SEQUENCE FRVINASNTR TYNLSLDNGG DFIQIGSDGG LLPRSVKLNS FSLAPAERYD DATA SEQUENCE IIIDFTAYEG ESIILANSAG cGGDVNPETD ANIMQFRVTK PLAQKDESRK DATA SEQUENCE PKYLASYPSV QHERIQNIRT LKLAGTQDEY GRPVLLLNNK RWHDPVTETP DATA SEQUENCE KVGTTEIWSI INPTRGTHPI HLHLVSFRVL DRRPFDIARY QESGELSYTG DATA SEQUENCE PAVPPPPSEK GWKDTIQAHA GEVLRIAATF GPYSGRYVWH CHILEHEDYD DATA SEQUENCE MMRPMDITDP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.883 68.868 0.026 0.000 0.612 3 L N 1.872 123.116 121.223 0.036 0.000 2.506 3 L HA 0.248 4.589 4.340 0.000 0.000 0.281 3 L C 1.192 178.094 176.870 0.053 0.000 1.228 3 L CA -0.264 54.516 54.840 -0.101 0.000 0.850 3 L CB 0.174 41.982 42.059 -0.418 0.000 1.110 3 L HN 0.781 nan 8.230 nan 0.000 0.496 4 E N 3.045 123.299 120.200 0.089 0.000 2.376 4 E HA 0.059 4.409 4.350 0.000 0.000 0.266 4 E C -0.629 176.059 176.600 0.147 0.000 1.009 4 E CA -0.362 56.090 56.400 0.087 0.000 0.902 4 E CB 0.650 30.422 29.700 0.119 0.000 0.972 4 E HN 0.359 nan 8.360 nan 0.000 0.439 5 K N 3.606 123.887 120.400 -0.199 0.000 2.185 5 K HA 0.143 4.463 4.320 0.000 0.000 0.271 5 K C -0.357 176.001 176.600 -0.403 0.000 1.013 5 K CA -0.224 55.753 56.287 -0.517 0.000 0.943 5 K CB 0.432 32.067 32.500 -1.441 0.000 0.998 5 K HN 0.614 nan 8.250 nan 0.000 0.468 6 F N 0.027 120.100 119.950 0.205 0.000 2.985 6 F HA -0.224 4.304 4.527 0.001 0.000 0.303 6 F C 0.835 176.776 175.800 0.236 0.000 0.976 6 F CA -0.236 57.887 58.000 0.205 0.000 1.013 6 F CB -1.968 37.093 39.000 0.101 0.000 1.060 6 F HN 0.367 nan 8.300 nan 0.000 0.780 7 V N -4.931 115.186 119.914 0.339 0.000 3.604 7 V HA 0.296 4.416 4.120 0.000 0.000 0.277 7 V C 0.623 176.883 176.094 0.276 0.000 1.399 7 V CA 0.344 62.789 62.300 0.242 0.000 1.034 7 V CB 0.793 32.660 31.823 0.075 0.000 0.824 7 V HN 0.256 nan 8.190 nan 0.000 0.439 8 D N 1.941 122.425 120.400 0.139 0.000 2.256 8 D HA 0.682 5.322 4.640 0.000 0.000 0.246 8 D C -0.000 176.025 176.300 -0.459 0.000 1.042 8 D CA 0.249 54.207 54.000 -0.070 0.000 0.841 8 D CB 2.482 43.199 40.800 -0.140 0.000 1.223 8 D HN 0.441 nan 8.370 nan 0.000 0.470 9 A N 1.755 124.188 122.820 -0.646 0.000 2.386 9 A HA 0.238 4.558 4.320 0.000 0.000 0.248 9 A C 0.027 177.320 177.584 -0.485 0.000 1.082 9 A CA -0.442 50.999 52.037 -0.993 0.000 0.789 9 A CB 0.374 19.059 19.000 -0.526 0.000 1.025 9 A HN 0.554 nan 8.150 nan 0.000 0.490 10 L N 3.386 124.363 121.223 -0.410 0.000 2.477 10 L HA 0.354 4.695 4.340 0.000 0.000 0.272 10 L C -2.127 174.654 176.870 -0.149 0.000 1.157 10 L CA -0.987 53.720 54.840 -0.222 0.000 0.889 10 L CB 0.160 42.125 42.059 -0.158 0.000 1.158 10 L HN 0.399 nan 8.230 nan 0.000 0.473 11 P HA 0.234 nan 4.420 nan 0.000 0.275 11 P C -1.029 176.226 177.300 -0.074 0.000 1.227 11 P CA -0.107 62.931 63.100 -0.104 0.000 0.781 11 P CB 0.647 32.272 31.700 -0.125 0.000 0.906 12 I N 3.944 124.487 120.570 -0.045 0.000 2.405 12 I HA 0.248 4.418 4.170 0.000 0.000 0.280 12 I C -2.142 173.963 176.117 -0.019 0.000 1.027 12 I CA -2.520 58.770 61.300 -0.017 0.000 1.161 12 I CB 0.626 38.628 38.000 0.004 0.000 1.300 12 I HN 0.154 nan 8.210 nan 0.000 0.463 13 P HA -0.001 nan 4.420 nan 0.000 0.261 13 P C -0.248 177.061 177.300 0.014 0.000 1.173 13 P CA 0.223 63.317 63.100 -0.011 0.000 0.760 13 P CB 0.561 32.256 31.700 -0.008 0.000 0.783 14 D N 1.351 121.764 120.400 0.022 0.000 2.382 14 D HA 0.055 4.695 4.640 0.000 0.000 0.240 14 D C 0.213 176.539 176.300 0.042 0.000 1.146 14 D CA 0.502 54.520 54.000 0.030 0.000 0.897 14 D CB 0.348 41.170 40.800 0.036 0.000 1.197 14 D HN 0.228 nan 8.370 nan 0.000 0.432 15 T N 1.706 116.283 114.554 0.040 0.000 2.780 15 T HA 0.182 4.532 4.350 0.000 0.000 0.294 15 T C 0.372 175.106 174.700 0.057 0.000 0.949 15 T CA -0.667 61.458 62.100 0.042 0.000 1.074 15 T CB 0.599 69.492 68.868 0.041 0.000 0.910 15 T HN 0.122 nan 8.240 nan 0.000 0.501 16 L N 4.406 125.657 121.223 0.047 0.000 2.499 16 L HA 0.199 4.539 4.340 0.000 0.000 0.273 16 L C 0.247 177.242 176.870 0.208 0.000 1.195 16 L CA 0.578 55.466 54.840 0.080 0.000 0.882 16 L CB -0.035 41.999 42.059 -0.041 0.000 1.133 16 L HN 0.484 nan 8.230 nan 0.000 0.483 17 K N 6.303 126.816 120.400 0.189 0.000 2.156 17 K HA 0.441 4.762 4.320 0.000 0.000 0.271 17 K C -2.273 174.404 176.600 0.129 0.000 0.995 17 K CA -1.655 54.726 56.287 0.157 0.000 0.890 17 K CB 0.895 33.438 32.500 0.072 0.000 1.073 17 K HN 0.469 nan 8.250 nan 0.000 0.454 18 P HA -0.029 nan 4.420 nan 0.000 0.269 18 P C 0.588 177.765 177.300 -0.204 0.000 1.209 18 P CA -0.261 62.555 63.100 -0.473 0.000 0.776 18 P CB 0.706 32.066 31.700 -0.567 0.000 0.876 19 V N 1.424 121.218 119.914 -0.200 0.000 2.488 19 V HA -0.092 4.028 4.120 0.000 0.000 0.246 19 V C 0.842 176.947 176.094 0.018 0.000 1.046 19 V CA 1.694 63.971 62.300 -0.038 0.000 1.053 19 V CB -0.640 31.198 31.823 0.024 0.000 0.679 19 V HN 0.601 nan 8.190 nan 0.000 0.458 20 Q N -0.846 118.963 119.800 0.014 0.000 2.320 20 Q HA 0.564 4.904 4.340 0.000 0.000 0.272 20 Q C -1.060 174.921 176.000 -0.032 0.000 1.023 20 Q CA -0.239 55.575 55.803 0.017 0.000 0.855 20 Q CB 2.843 31.616 28.738 0.059 0.000 1.367 20 Q HN 0.389 nan 8.270 nan 0.000 0.406 21 Q N 1.279 121.056 119.800 -0.039 0.000 2.340 21 Q HA 0.715 5.055 4.340 0.000 0.000 0.276 21 Q C -1.653 174.339 176.000 -0.014 0.000 1.048 21 Q CA -0.281 55.499 55.803 -0.038 0.000 0.832 21 Q CB 2.199 30.896 28.738 -0.069 0.000 1.373 21 Q HN 0.757 nan 8.270 nan 0.000 0.409 22 S N 1.685 117.387 115.700 0.004 0.000 2.705 22 S HA 0.409 4.880 4.470 0.000 0.000 0.280 22 S C 0.150 174.764 174.600 0.022 0.000 1.174 22 S CA -0.740 57.464 58.200 0.008 0.000 0.823 22 S CB 1.445 64.647 63.200 0.003 0.000 1.162 22 S HN 0.668 nan 8.310 nan 0.000 0.487 23 K N 0.292 120.705 120.400 0.021 0.000 2.283 23 K HA 0.015 4.335 4.320 0.000 0.000 0.202 23 K C 0.710 177.336 176.600 0.043 0.000 1.048 23 K CA 1.593 57.897 56.287 0.029 0.000 0.948 23 K CB -0.352 32.161 32.500 0.022 0.000 0.742 23 K HN 0.671 nan 8.250 nan 0.000 0.458 24 E N 0.231 120.458 120.200 0.044 0.000 2.415 24 E HA 0.114 4.465 4.350 0.000 0.000 0.197 24 E C -0.053 176.605 176.600 0.097 0.000 1.007 24 E CA 0.290 56.727 56.400 0.061 0.000 0.890 24 E CB 0.555 30.281 29.700 0.043 0.000 0.891 24 E HN 0.109 nan 8.360 nan 0.000 0.496 25 K N -0.449 120.006 120.400 0.092 0.000 2.578 25 K HA 0.356 4.676 4.320 0.000 0.000 0.269 25 K C -1.556 175.116 176.600 0.121 0.000 0.941 25 K CA -0.466 55.910 56.287 0.148 0.000 0.847 25 K CB 1.808 34.391 32.500 0.139 0.000 1.397 25 K HN -0.136 nan 8.250 nan 0.000 0.422 26 T N 2.618 117.278 114.554 0.177 0.000 2.809 26 T HA 0.289 4.639 4.350 0.000 0.000 0.284 26 T C -1.749 173.036 174.700 0.142 0.000 0.992 26 T CA -0.441 61.700 62.100 0.068 0.000 0.957 26 T CB 0.426 69.320 68.868 0.043 0.000 0.942 26 T HN 0.433 nan 8.240 nan 0.000 0.439 27 Y N 3.718 123.932 120.300 -0.143 0.000 2.328 27 Y HA 0.619 5.170 4.550 0.001 0.000 0.336 27 Y C -1.735 174.037 175.900 -0.214 0.000 0.960 27 Y CA -1.491 56.562 58.100 -0.079 0.000 1.134 27 Y CB 0.661 39.075 38.460 -0.077 0.000 1.166 27 Y HN 0.601 nan 8.280 nan 0.000 0.464 28 Y N 3.149 123.095 120.300 -0.591 0.000 2.549 28 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 28 Y C -0.406 174.989 175.900 -0.842 0.000 1.053 28 Y CA -1.034 56.710 58.100 -0.592 0.000 1.105 28 Y CB 1.971 40.211 38.460 -0.367 0.000 1.258 28 Y HN 0.484 nan 8.280 nan 0.000 0.478 29 E N 1.565 121.540 120.200 -0.375 0.000 2.246 29 E HA 0.578 4.929 4.350 0.000 0.000 0.266 29 E C -1.681 174.816 176.600 -0.172 0.000 0.880 29 E CA -0.716 55.499 56.400 -0.307 0.000 0.762 29 E CB 2.650 32.234 29.700 -0.193 0.000 1.180 29 E HN 0.256 nan 8.360 nan 0.000 0.416 30 V N 2.385 122.195 119.914 -0.174 0.000 2.531 30 V HA 0.387 4.508 4.120 0.000 0.000 0.301 30 V C -0.350 175.846 176.094 0.171 0.000 1.034 30 V CA -0.628 61.671 62.300 -0.002 0.000 0.865 30 V CB 2.117 33.901 31.823 -0.065 0.000 0.995 30 V HN 0.666 nan 8.190 nan 0.000 0.424 31 T N 6.036 120.706 114.554 0.193 0.000 2.779 31 T HA 0.546 4.896 4.350 0.000 0.000 0.280 31 T C -0.082 174.733 174.700 0.192 0.000 0.987 31 T CA -0.427 61.776 62.100 0.172 0.000 0.966 31 T CB 1.119 70.039 68.868 0.087 0.000 0.933 31 T HN 0.503 nan 8.240 nan 0.000 0.442 32 M N 3.531 123.226 119.600 0.158 0.000 2.188 32 M HA 0.309 4.789 4.480 0.000 0.000 0.354 32 M C 0.277 176.513 176.300 -0.106 0.000 1.342 32 M CA 0.426 55.732 55.300 0.010 0.000 1.117 32 M CB 0.305 32.862 32.600 -0.072 0.000 1.670 32 M HN 0.543 nan 8.290 nan 0.000 0.466 33 E N 1.411 121.544 120.200 -0.112 0.000 2.356 33 E HA 0.264 4.614 4.350 0.000 0.000 0.275 33 E C -1.475 175.035 176.600 -0.150 0.000 0.904 33 E CA -0.869 55.444 56.400 -0.146 0.000 0.757 33 E CB 2.439 32.111 29.700 -0.046 0.000 1.232 33 E HN 0.578 nan 8.360 nan 0.000 0.442 34 E N 1.437 121.518 120.200 -0.198 0.000 2.338 34 E HA 0.296 4.647 4.350 0.000 0.000 0.272 34 E C -0.855 175.713 176.600 -0.055 0.000 1.029 34 E CA -0.340 56.016 56.400 -0.073 0.000 0.872 34 E CB 0.469 30.123 29.700 -0.076 0.000 1.015 34 E HN 0.613 nan 8.360 nan 0.000 0.417 35 C N 1.140 120.409 119.300 -0.051 0.000 3.318 35 C HA 0.777 5.237 4.460 0.000 0.000 0.322 35 C C -0.336 174.490 174.990 -0.273 0.000 1.398 35 C CA -0.769 58.156 59.018 -0.156 0.000 1.339 35 C CB 0.913 28.582 27.740 -0.119 0.000 1.668 35 C HN 0.759 nan 8.230 nan 0.000 0.462 36 T N -0.944 113.355 114.554 -0.425 0.000 2.829 36 T HA 0.833 5.183 4.350 0.000 0.000 0.280 36 T C -1.077 173.276 174.700 -0.579 0.000 0.999 36 T CA -0.184 61.703 62.100 -0.355 0.000 0.983 36 T CB 1.122 69.879 68.868 -0.184 0.000 0.968 36 T HN 0.941 nan 8.240 nan 0.000 0.446 37 H N 0.926 120.017 119.070 0.035 0.000 2.996 37 H HA 0.360 4.916 4.556 0.000 0.000 0.368 37 H C -1.050 174.314 175.328 0.060 0.000 1.185 37 H CA -0.662 55.423 56.048 0.062 0.000 1.160 37 H CB 2.193 32.024 29.762 0.114 0.000 1.820 37 H HN 0.731 nan 8.280 nan 0.000 0.547 38 Q N 2.278 122.192 119.800 0.189 0.000 2.294 38 Q HA 0.237 4.577 4.340 0.000 0.000 0.257 38 Q C 0.417 176.496 176.000 0.132 0.000 0.955 38 Q CA -0.336 55.544 55.803 0.128 0.000 0.936 38 Q CB 0.707 29.500 28.738 0.093 0.000 1.188 38 Q HN 0.583 nan 8.270 nan 0.000 0.420 39 L N 2.976 124.280 121.223 0.135 0.000 2.529 39 L HA 0.230 4.571 4.340 0.000 0.000 0.223 39 L C 0.555 177.510 176.870 0.141 0.000 1.113 39 L CA 0.050 54.966 54.840 0.128 0.000 0.861 39 L CB 0.110 42.245 42.059 0.126 0.000 1.012 39 L HN 0.611 nan 8.230 nan 0.000 0.461 40 H N -0.800 118.290 119.070 0.034 0.000 3.079 40 H HA 0.156 4.712 4.556 -0.000 0.000 0.356 40 H C 0.181 175.538 175.328 0.047 0.000 1.221 40 H CA -0.612 55.458 56.048 0.037 0.000 1.185 40 H CB 1.752 31.533 29.762 0.032 0.000 1.882 40 H HN -0.148 nan 8.280 nan 0.000 0.543 41 R N 1.161 121.481 120.500 -0.301 0.000 2.133 41 R HA -0.127 4.213 4.340 0.000 0.000 0.247 41 R C -0.295 176.111 176.300 0.177 0.000 1.151 41 R CA 2.204 58.270 56.100 -0.057 0.000 0.971 41 R CB 0.082 30.291 30.300 -0.151 0.000 0.866 41 R HN 0.485 nan 8.270 nan 0.000 0.447 42 D N 0.065 120.758 120.400 0.489 0.000 2.427 42 D HA 0.153 4.793 4.640 0.000 0.000 0.224 42 D C -0.208 176.190 176.300 0.163 0.000 1.157 42 D CA 0.155 54.313 54.000 0.264 0.000 0.828 42 D CB 0.320 41.248 40.800 0.214 0.000 0.974 42 D HN 0.203 nan 8.370 nan 0.000 0.498 43 L N 0.698 122.027 121.223 0.176 0.000 2.342 43 L HA 0.436 4.776 4.340 0.000 0.000 0.271 43 L C -2.334 174.584 176.870 0.079 0.000 1.008 43 L CA -2.000 52.899 54.840 0.098 0.000 0.818 43 L CB 2.376 44.494 42.059 0.098 0.000 1.296 43 L HN -0.316 nan 8.230 nan 0.000 0.427 44 P HA 0.251 nan 4.420 nan 0.000 0.274 44 P C -2.569 174.757 177.300 0.044 0.000 1.256 44 P CA -1.225 61.900 63.100 0.043 0.000 0.795 44 P CB -0.049 31.669 31.700 0.031 0.000 1.038 45 P HA 0.101 nan 4.420 nan 0.000 0.268 45 P C -0.593 176.717 177.300 0.017 0.000 1.208 45 P CA 0.468 63.585 63.100 0.029 0.000 0.777 45 P CB 0.225 31.928 31.700 0.005 0.000 0.875 46 T N 2.552 117.119 114.554 0.022 0.000 2.823 46 T HA 0.316 4.667 4.350 0.000 0.000 0.279 46 T C -0.127 174.540 174.700 -0.055 0.000 0.998 46 T CA -0.690 61.411 62.100 0.002 0.000 0.994 46 T CB 0.874 69.758 68.868 0.028 0.000 0.960 46 T HN 0.240 nan 8.240 nan 0.000 0.448 47 R N 3.893 124.330 120.500 -0.106 0.000 2.267 47 R HA 0.468 4.808 4.340 0.000 0.000 0.319 47 R C -1.175 174.947 176.300 -0.298 0.000 1.067 47 R CA -0.035 55.930 56.100 -0.224 0.000 0.936 47 R CB -0.225 29.890 30.300 -0.308 0.000 1.006 47 R HN 0.622 nan 8.270 nan 0.000 0.452 48 L N 3.510 124.606 121.223 -0.211 0.000 2.277 48 L HA 0.571 4.911 4.340 0.000 0.000 0.254 48 L C -1.075 175.862 176.870 0.111 0.000 1.044 48 L CA -1.170 53.599 54.840 -0.118 0.000 0.842 48 L CB 1.722 43.745 42.059 -0.060 0.000 1.422 48 L HN 0.464 nan 8.230 nan 0.000 0.422 49 W N 0.424 121.662 121.300 -0.103 0.000 2.532 49 W HA 0.720 5.380 4.660 0.000 0.000 0.321 49 W C 0.075 176.548 176.519 -0.078 0.000 1.037 49 W CA -1.243 56.048 57.345 -0.089 0.000 1.220 49 W CB 1.657 31.090 29.460 -0.045 0.000 1.361 49 W HN 0.417 nan 8.180 nan 0.000 0.468 50 G N 2.017 110.896 108.800 0.131 0.000 2.706 50 G HA2 0.499 4.459 3.960 0.000 0.000 0.297 50 G HA3 0.499 4.459 3.960 0.000 0.000 0.297 50 G C -2.128 172.820 174.900 0.079 0.000 1.403 50 G CA -0.806 44.364 45.100 0.116 0.000 0.954 50 G HN 0.114 nan 8.290 nan 0.000 0.500 51 Y N 1.406 121.885 120.300 0.299 0.000 2.569 51 Y HA 0.092 4.642 4.550 0.001 0.000 0.332 51 Y C 1.287 177.336 175.900 0.249 0.000 1.120 51 Y CA 0.431 58.724 58.100 0.321 0.000 1.416 51 Y CB 0.587 39.346 38.460 0.499 0.000 1.210 51 Y HN 0.636 nan 8.280 nan 0.000 0.528 52 N N 1.788 120.682 118.700 0.323 0.000 2.708 52 N HA -0.197 4.544 4.740 0.000 0.000 0.251 52 N C 0.921 176.544 175.510 0.189 0.000 1.123 52 N CA 1.452 54.631 53.050 0.215 0.000 0.739 52 N CB -1.252 37.356 38.487 0.202 0.000 1.113 52 N HN 1.114 nan 8.380 nan 0.000 0.561 53 G N -1.552 107.363 108.800 0.191 0.000 2.160 53 G HA2 -0.300 3.661 3.960 0.000 0.000 0.251 53 G HA3 -0.300 3.661 3.960 0.000 0.000 0.251 53 G C -0.142 174.962 174.900 0.340 0.000 1.008 53 G CA 0.652 45.878 45.100 0.211 0.000 0.724 53 G HN 0.451 nan 8.290 nan 0.000 0.514 54 L N -0.961 120.433 121.223 0.285 0.000 2.346 54 L HA 0.817 5.157 4.340 0.000 0.000 0.274 54 L C -0.491 176.510 176.870 0.217 0.000 1.007 54 L CA -1.323 53.627 54.840 0.183 0.000 0.818 54 L CB 1.896 44.037 42.059 0.137 0.000 1.284 54 L HN 0.076 nan 8.230 nan 0.000 0.424 55 F N 4.393 124.257 119.950 -0.144 0.000 2.553 55 F HA 0.631 5.158 4.527 -0.000 0.000 0.335 55 F C -2.517 173.223 175.800 -0.101 0.000 1.148 55 F CA -2.457 55.504 58.000 -0.064 0.000 0.963 55 F CB 1.253 40.236 39.000 -0.028 0.000 1.217 55 F HN 0.188 nan 8.300 nan 0.000 0.441 56 P HA 0.313 nan 4.420 nan 0.000 0.274 56 P C 0.018 177.367 177.300 0.082 0.000 1.260 56 P CA -0.266 62.722 63.100 -0.186 0.000 0.793 56 P CB 0.572 32.138 31.700 -0.223 0.000 1.048 57 G N 0.527 109.474 108.800 0.245 0.000 2.667 57 G HA2 0.315 4.275 3.960 0.000 0.000 0.250 57 G HA3 0.315 4.275 3.960 0.000 0.000 0.250 57 G C -2.311 172.756 174.900 0.277 0.000 1.212 57 G CA -0.932 44.405 45.100 0.395 0.000 0.874 57 G HN 0.394 nan 8.290 nan 0.000 0.561 58 P HA 0.106 nan 4.420 nan 0.000 0.269 58 P C -0.072 177.361 177.300 0.223 0.000 1.209 58 P CA 0.048 63.266 63.100 0.196 0.000 0.776 58 P CB 0.612 32.407 31.700 0.158 0.000 0.876 59 T N 3.447 118.077 114.554 0.128 0.000 2.832 59 T HA 0.343 4.693 4.350 0.000 0.000 0.296 59 T C 0.532 175.254 174.700 0.037 0.000 0.968 59 T CA -0.004 62.164 62.100 0.112 0.000 1.107 59 T CB -0.134 68.771 68.868 0.061 0.000 0.916 59 T HN 0.220 nan 8.240 nan 0.000 0.517 60 I N 3.432 123.996 120.570 -0.009 0.000 2.354 60 I HA 0.323 4.493 4.170 0.000 0.000 0.292 60 I C 0.385 176.271 176.117 -0.386 0.000 0.989 60 I CA -0.539 60.595 61.300 -0.276 0.000 1.188 60 I CB 1.328 39.078 38.000 -0.416 0.000 1.342 60 I HN 0.534 nan 8.210 nan 0.000 0.457 61 E N 6.194 126.236 120.200 -0.264 0.000 2.176 61 E HA 0.556 4.906 4.350 0.000 0.000 0.267 61 E C -1.036 175.486 176.600 -0.130 0.000 0.893 61 E CA -0.598 55.691 56.400 -0.185 0.000 0.761 61 E CB 2.774 32.515 29.700 0.068 0.000 1.133 61 E HN 0.456 nan 8.360 nan 0.000 0.409 62 V N -0.280 119.514 119.914 -0.200 0.000 3.160 62 V HA 0.601 4.721 4.120 0.000 0.000 0.310 62 V C -0.849 175.259 176.094 0.024 0.000 1.181 62 V CA -1.078 61.192 62.300 -0.050 0.000 1.047 62 V CB 2.072 33.849 31.823 -0.076 0.000 1.068 62 V HN 0.482 nan 8.190 nan 0.000 0.441 63 K N 0.850 121.296 120.400 0.078 0.000 2.123 63 K HA 0.547 4.867 4.320 0.000 0.000 0.248 63 K C -0.314 176.328 176.600 0.071 0.000 0.969 63 K CA -0.883 55.460 56.287 0.093 0.000 0.882 63 K CB 1.868 34.421 32.500 0.088 0.000 1.080 63 K HN 0.804 nan 8.250 nan 0.000 0.441 64 R N 1.638 122.174 120.500 0.061 0.000 2.585 64 R HA -0.107 4.233 4.340 0.000 0.000 0.275 64 R C -0.296 176.034 176.300 0.051 0.000 1.018 64 R CA 0.582 56.710 56.100 0.046 0.000 1.072 64 R CB 0.056 30.374 30.300 0.030 0.000 0.953 64 R HN 0.715 nan 8.270 nan 0.000 0.419 65 N N 0.547 119.278 118.700 0.051 0.000 2.863 65 N HA -0.231 4.510 4.740 0.000 0.000 0.245 65 N C -0.835 174.720 175.510 0.075 0.000 1.001 65 N CA 1.475 54.558 53.050 0.054 0.000 0.901 65 N CB -1.036 37.476 38.487 0.042 0.000 1.124 65 N HN 0.785 nan 8.380 nan 0.000 0.582 66 E N 0.960 121.213 120.200 0.089 0.000 2.344 66 E HA 0.083 4.433 4.350 0.000 0.000 0.270 66 E C 0.088 176.767 176.600 0.132 0.000 1.021 66 E CA -0.324 56.142 56.400 0.109 0.000 0.887 66 E CB 0.344 30.114 29.700 0.118 0.000 0.997 66 E HN 0.137 nan 8.360 nan 0.000 0.429 67 N N 4.057 122.847 118.700 0.149 0.000 2.508 67 N HA 0.098 4.838 4.740 0.000 0.000 0.253 67 N C -1.563 174.081 175.510 0.224 0.000 1.145 67 N CA -0.174 52.990 53.050 0.191 0.000 0.973 67 N CB 0.460 39.085 38.487 0.230 0.000 1.305 67 N HN 0.122 nan 8.380 nan 0.000 0.506 68 V N 3.808 123.833 119.914 0.186 0.000 2.547 68 V HA 0.427 4.547 4.120 0.000 0.000 0.299 68 V C -0.723 175.427 176.094 0.094 0.000 1.040 68 V CA -0.583 61.873 62.300 0.261 0.000 0.913 68 V CB 0.895 32.950 31.823 0.386 0.000 0.992 68 V HN 0.402 nan 8.190 nan 0.000 0.449 69 Y N 2.014 122.498 120.300 0.306 0.000 2.406 69 Y HA 0.691 5.241 4.550 0.000 0.000 0.340 69 Y C -0.315 175.673 175.900 0.147 0.000 0.975 69 Y CA -0.811 57.422 58.100 0.222 0.000 1.056 69 Y CB 2.383 40.983 38.460 0.234 0.000 1.210 69 Y HN 0.332 nan 8.280 nan 0.000 0.448 70 V N 3.704 123.689 119.914 0.119 0.000 2.525 70 V HA 0.341 4.461 4.120 0.000 0.000 0.299 70 V C -0.605 175.268 176.094 -0.369 0.000 1.034 70 V CA -1.394 60.742 62.300 -0.273 0.000 0.863 70 V CB 1.854 33.297 31.823 -0.634 0.000 0.999 70 V HN 0.624 nan 8.190 nan 0.000 0.423 71 K N 4.766 124.968 120.400 -0.330 0.000 2.257 71 K HA 0.273 4.593 4.320 0.000 0.000 0.270 71 K C -1.153 175.354 176.600 -0.155 0.000 1.098 71 K CA -0.499 55.727 56.287 -0.102 0.000 0.943 71 K CB 0.370 32.930 32.500 0.100 0.000 1.316 71 K HN 0.641 nan 8.250 nan 0.000 0.447 72 W N 5.877 127.198 121.300 0.035 0.000 2.356 72 W HA 0.238 4.898 4.660 0.000 0.000 0.311 72 W C 0.066 176.665 176.519 0.134 0.000 1.328 72 W CA -0.630 56.767 57.345 0.087 0.000 1.251 72 W CB 0.450 29.954 29.460 0.073 0.000 1.280 72 W HN 0.240 nan 8.180 nan 0.000 0.524 73 M N 3.296 123.082 119.600 0.309 0.000 2.528 73 M HA 0.252 4.732 4.480 0.000 0.000 0.321 73 M C -0.190 176.199 176.300 0.148 0.000 1.153 73 M CA -0.927 54.412 55.300 0.065 0.000 0.951 73 M CB 1.709 34.312 32.600 0.006 0.000 1.705 73 M HN 0.285 nan 8.290 nan 0.000 0.451 74 N N 2.044 120.770 118.700 0.043 0.000 2.437 74 N HA 0.227 4.967 4.740 0.000 0.000 0.259 74 N C -1.303 174.147 175.510 -0.101 0.000 0.983 74 N CA 0.042 53.106 53.050 0.024 0.000 0.937 74 N CB 0.614 39.153 38.487 0.086 0.000 1.122 74 N HN 0.687 nan 8.380 nan 0.000 0.499 75 N N 3.892 122.515 118.700 -0.128 0.000 2.517 75 N HA 0.284 5.024 4.740 0.000 0.000 0.285 75 N C -0.979 174.403 175.510 -0.213 0.000 1.528 75 N CA -0.211 52.758 53.050 -0.135 0.000 0.892 75 N CB 0.107 38.544 38.487 -0.083 0.000 1.356 75 N HN 0.457 nan 8.380 nan 0.000 0.495 76 L N 0.161 121.186 121.223 -0.331 0.000 2.454 76 L HA 0.615 4.955 4.340 0.000 0.000 0.256 76 L C -1.697 174.961 176.870 -0.354 0.000 1.136 76 L CA -1.976 52.545 54.840 -0.531 0.000 0.804 76 L CB 0.376 41.831 42.059 -1.006 0.000 1.181 76 L HN 0.052 nan 8.230 nan 0.000 0.469 77 P HA 0.067 nan 4.420 nan 0.000 0.271 77 P C -0.072 177.172 177.300 -0.094 0.000 1.244 77 P CA -0.052 62.977 63.100 -0.118 0.000 0.793 77 P CB 0.556 32.255 31.700 -0.001 0.000 0.984 78 S N -1.712 113.971 115.700 -0.028 0.000 2.527 78 S HA 0.022 4.492 4.470 0.000 0.000 0.222 78 S C 0.771 175.394 174.600 0.037 0.000 0.985 78 S CA 0.698 58.891 58.200 -0.011 0.000 0.921 78 S CB -0.572 62.629 63.200 0.001 0.000 0.772 78 S HN 0.692 nan 8.310 nan 0.000 0.529 79 T N -1.013 113.594 114.554 0.087 0.000 2.885 79 T HA 0.575 4.925 4.350 0.000 0.000 0.285 79 T C -0.625 174.241 174.700 0.277 0.000 1.019 79 T CA -0.761 61.427 62.100 0.146 0.000 1.010 79 T CB 1.633 70.573 68.868 0.120 0.000 1.022 79 T HN 0.220 nan 8.240 nan 0.000 0.466 80 H N 0.628 119.821 119.070 0.205 0.000 2.581 80 H HA 0.457 5.013 4.556 0.000 0.000 0.369 80 H C 0.529 175.946 175.328 0.149 0.000 1.351 80 H CA -0.429 55.747 56.048 0.213 0.000 1.434 80 H CB 0.580 30.299 29.762 -0.072 0.000 1.558 80 H HN 0.731 nan 8.280 nan 0.000 0.608 81 F N -0.707 119.310 119.950 0.110 0.000 2.746 81 F HA 0.391 4.918 4.527 0.000 0.000 0.320 81 F C -1.119 174.607 175.800 -0.124 0.000 1.097 81 F CA -0.496 57.486 58.000 -0.030 0.000 1.195 81 F CB -0.062 38.886 39.000 -0.086 0.000 1.056 81 F HN 0.064 nan 8.300 nan 0.000 0.562 82 L N 1.580 122.378 121.223 -0.708 0.000 2.332 82 L HA 0.563 4.903 4.340 0.000 0.000 0.269 82 L C -2.340 174.164 176.870 -0.611 0.000 1.016 82 L CA -2.293 52.059 54.840 -0.814 0.000 0.809 82 L CB 1.286 42.629 42.059 -1.194 0.000 1.280 82 L HN -0.284 nan 8.230 nan 0.000 0.447 83 P HA 0.159 nan 4.420 nan 0.000 0.264 83 P C -0.822 176.228 177.300 -0.416 0.000 1.229 83 P CA 0.427 63.321 63.100 -0.344 0.000 0.780 83 P CB 0.147 31.700 31.700 -0.244 0.000 0.808 84 I N 3.207 123.551 120.570 -0.377 0.000 2.336 84 I HA 0.189 4.360 4.170 0.000 0.000 0.292 84 I C 0.469 176.321 176.117 -0.442 0.000 0.991 84 I CA -0.532 60.484 61.300 -0.473 0.000 1.227 84 I CB 1.239 38.915 38.000 -0.540 0.000 1.366 84 I HN 0.208 nan 8.210 nan 0.000 0.466 85 D N 5.594 125.749 120.400 -0.408 0.000 2.396 85 D HA 0.155 4.795 4.640 0.000 0.000 0.225 85 D C 0.619 176.729 176.300 -0.317 0.000 1.121 85 D CA -0.152 53.670 54.000 -0.297 0.000 0.853 85 D CB 0.641 41.273 40.800 -0.279 0.000 1.043 85 D HN 0.415 nan 8.370 nan 0.000 0.500 86 H N 0.949 119.941 119.070 -0.131 0.000 2.547 86 H HA 0.038 4.595 4.556 0.000 0.000 0.266 86 H C 1.780 177.081 175.328 -0.044 0.000 0.988 86 H CA 1.168 57.170 56.048 -0.076 0.000 1.147 86 H CB 0.374 30.104 29.762 -0.055 0.000 1.365 86 H HN 0.393 nan 8.280 nan 0.000 0.589 87 T N -1.745 112.813 114.554 0.007 0.000 3.081 87 T HA 0.010 4.360 4.350 0.000 0.000 0.250 87 T C 1.686 176.402 174.700 0.027 0.000 1.100 87 T CA 0.214 62.332 62.100 0.030 0.000 1.038 87 T CB -0.383 68.467 68.868 -0.031 0.000 0.962 87 T HN 0.557 nan 8.240 nan 0.000 0.516 88 I N -1.859 118.663 120.570 -0.079 0.000 3.578 88 I HA 0.354 4.524 4.170 0.000 0.000 0.295 88 I C 0.997 177.205 176.117 0.152 0.000 1.280 88 I CA -0.083 61.161 61.300 -0.093 0.000 1.347 88 I CB -0.273 37.492 38.000 -0.392 0.000 1.051 88 I HN 0.237 nan 8.210 nan 0.000 0.460 98 P HA 0.131 nan 4.420 nan 0.000 0.272 98 P C 0.643 177.866 177.300 -0.128 0.000 1.223 98 P CA -0.114 62.957 63.100 -0.049 0.000 0.784 98 P CB 1.644 33.336 31.700 -0.013 0.000 0.923 99 E N 1.070 121.235 120.200 -0.057 0.000 2.047 99 E HA -0.059 4.291 4.350 0.000 0.000 0.191 99 E C -0.038 176.513 176.600 -0.082 0.000 0.987 99 E CA 0.751 57.122 56.400 -0.047 0.000 0.799 99 E CB 0.114 29.834 29.700 0.034 0.000 0.752 99 E HN 0.224 nan 8.360 nan 0.000 0.449 100 V N 2.671 122.547 119.914 -0.063 0.000 2.334 100 V HA 0.211 4.331 4.120 0.000 0.000 0.267 100 V C -0.455 175.537 176.094 -0.169 0.000 1.040 100 V CA -0.105 62.155 62.300 -0.066 0.000 0.866 100 V CB 0.902 32.688 31.823 -0.061 0.000 1.019 100 V HN 0.113 nan 8.190 nan 0.000 0.468 101 K N 3.200 123.454 120.400 -0.243 0.000 2.207 101 K HA 0.816 5.137 4.320 0.000 0.000 0.255 101 K C -0.150 176.328 176.600 -0.204 0.000 0.941 101 K CA -0.610 55.493 56.287 -0.307 0.000 0.825 101 K CB 2.311 34.354 32.500 -0.761 0.000 1.119 101 K HN 0.766 nan 8.250 nan 0.000 0.430 102 T N -2.063 112.329 114.554 -0.270 0.000 2.900 102 T HA 0.645 4.995 4.350 0.000 0.000 0.303 102 T C -1.307 173.025 174.700 -0.613 0.000 1.142 102 T CA -0.890 60.997 62.100 -0.354 0.000 1.007 102 T CB 1.648 70.296 68.868 -0.368 0.000 1.156 102 T HN 0.347 nan 8.240 nan 0.000 0.490 103 V N 1.780 121.566 119.914 -0.213 0.000 2.852 103 V HA 0.549 4.669 4.120 0.000 0.000 0.300 103 V C -1.363 174.785 176.094 0.090 0.000 1.205 103 V CA -0.655 61.659 62.300 0.023 0.000 0.940 103 V CB 2.087 34.053 31.823 0.238 0.000 1.047 103 V HN 1.063 nan 8.190 nan 0.000 0.429 104 V N 6.254 126.158 119.914 -0.016 0.000 2.406 104 V HA 0.437 4.557 4.120 0.000 0.000 0.272 104 V C -0.285 175.717 176.094 -0.153 0.000 1.043 104 V CA -0.407 61.695 62.300 -0.331 0.000 0.915 104 V CB 1.197 32.229 31.823 -1.318 0.000 0.988 104 V HN 0.960 nan 8.190 nan 0.000 0.466 105 H N 5.084 124.010 119.070 -0.240 0.000 2.504 105 H HA 0.502 5.058 4.556 0.000 0.000 0.322 105 H C -0.750 174.373 175.328 -0.341 0.000 1.055 105 H CA -1.023 54.929 56.048 -0.161 0.000 1.231 105 H CB 1.531 31.256 29.762 -0.062 0.000 1.417 105 H HN 0.537 nan 8.280 nan 0.000 0.472 106 L N 6.674 127.543 121.223 -0.590 0.000 2.356 106 L HA 0.197 4.537 4.340 0.000 0.000 0.282 106 L C -0.400 175.903 176.870 -0.945 0.000 1.132 106 L CA -0.136 54.269 54.840 -0.724 0.000 0.923 106 L CB -0.893 40.706 42.059 -0.767 0.000 1.278 106 L HN 0.820 nan 8.230 nan 0.000 0.436 107 H N 4.570 122.943 119.070 -1.161 0.000 3.107 107 H HA 0.368 4.924 4.556 0.000 0.000 0.301 107 H C 1.324 176.451 175.328 -0.335 0.000 0.981 107 H CA 1.128 56.702 56.048 -0.790 0.000 1.443 107 H CB 0.527 29.845 29.762 -0.739 0.000 1.479 107 H HN 0.928 nan 8.280 nan 0.000 0.564 108 G N 2.897 111.732 108.800 0.058 0.000 2.195 108 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 108 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 108 G C 0.604 175.485 174.900 -0.031 0.000 0.984 108 G CA 0.008 45.173 45.100 0.108 0.000 0.633 108 G HN 1.010 nan 8.290 nan 0.000 0.525 109 G N -0.336 108.390 108.800 -0.123 0.000 2.406 109 G HA2 0.540 4.500 3.960 0.000 0.000 0.251 109 G HA3 0.540 4.500 3.960 0.000 0.000 0.251 109 G C 0.166 175.074 174.900 0.014 0.000 1.271 109 G CA 0.257 45.288 45.100 -0.116 0.000 0.859 109 G HN 0.929 nan 8.290 nan 0.000 0.540 110 V N 3.210 123.146 119.914 0.037 0.000 2.299 110 V HA 0.276 4.397 4.120 0.000 0.000 0.255 110 V C 0.334 176.596 176.094 0.279 0.000 1.100 110 V CA -0.110 62.248 62.300 0.097 0.000 0.938 110 V CB -0.168 31.655 31.823 -0.000 0.000 1.139 110 V HN 0.756 nan 8.190 nan 0.000 0.490 111 T N 6.521 121.263 114.554 0.313 0.000 2.887 111 T HA 0.473 4.823 4.350 0.000 0.000 0.288 111 T C -2.718 172.026 174.700 0.074 0.000 1.021 111 T CA -1.630 60.603 62.100 0.222 0.000 1.000 111 T CB 2.230 71.248 68.868 0.250 0.000 1.034 111 T HN 0.220 nan 8.240 nan 0.000 0.467 112 P HA 0.075 nan 4.420 nan 0.000 0.268 112 P C 0.709 177.882 177.300 -0.210 0.000 1.205 112 P CA -0.141 62.645 63.100 -0.524 0.000 0.771 112 P CB 0.511 31.878 31.700 -0.555 0.000 0.858 113 D N 2.387 122.635 120.400 -0.254 0.000 2.190 113 D HA -0.244 4.396 4.640 0.000 0.000 0.200 113 D C 0.708 176.784 176.300 -0.373 0.000 0.992 113 D CA 1.635 55.309 54.000 -0.544 0.000 0.854 113 D CB -0.743 39.568 40.800 -0.815 0.000 0.936 113 D HN 0.428 nan 8.370 nan 0.000 0.462 114 D N -0.607 119.597 120.400 -0.326 0.000 2.349 114 D HA 0.017 4.657 4.640 0.000 0.000 0.224 114 D C 0.704 176.682 176.300 -0.536 0.000 1.029 114 D CA 0.048 53.852 54.000 -0.328 0.000 0.879 114 D CB 0.044 40.683 40.800 -0.267 0.000 0.906 114 D HN 0.121 nan 8.370 nan 0.000 0.528 115 S N -0.222 115.117 115.700 -0.600 0.000 2.701 115 S HA 0.024 4.494 4.470 0.000 0.000 0.242 115 S C 0.728 175.004 174.600 -0.540 0.000 1.025 115 S CA -0.396 57.126 58.200 -1.130 0.000 1.016 115 S CB 0.516 63.271 63.200 -0.743 0.000 0.977 115 S HN 0.102 nan 8.310 nan 0.000 0.546 116 D N 1.753 122.075 120.400 -0.131 0.000 2.355 116 D HA 0.173 4.813 4.640 0.000 0.000 0.218 116 D C 1.149 177.684 176.300 0.393 0.000 1.004 116 D CA 0.829 54.984 54.000 0.258 0.000 0.880 116 D CB -0.013 41.002 40.800 0.358 0.000 0.911 116 D HN 0.410 nan 8.370 nan 0.000 0.528 117 G N 0.580 109.599 108.800 0.364 0.000 2.291 117 G HA2 -0.319 3.641 3.960 0.000 0.000 0.271 117 G HA3 -0.319 3.641 3.960 0.000 0.000 0.271 117 G C -0.145 174.853 174.900 0.164 0.000 1.099 117 G CA -0.048 45.301 45.100 0.415 0.000 0.919 117 G HN 0.382 nan 8.290 nan 0.000 0.496 118 Y N 0.469 120.784 120.300 0.026 0.000 2.712 118 Y HA 0.291 4.841 4.550 0.001 0.000 0.333 118 Y C -0.475 175.409 175.900 -0.028 0.000 1.225 118 Y CA -0.434 57.619 58.100 -0.079 0.000 1.499 118 Y CB 0.823 39.255 38.460 -0.048 0.000 1.288 118 Y HN 0.148 nan 8.280 nan 0.000 0.575 119 P HA -0.189 nan 4.420 nan 0.000 0.217 119 P C 0.102 177.435 177.300 0.056 0.000 1.148 119 P CA 1.938 64.866 63.100 -0.287 0.000 0.828 119 P CB 0.233 31.537 31.700 -0.661 0.000 0.783 120 E N -1.500 118.769 120.200 0.116 0.000 2.394 120 E HA 0.275 4.625 4.350 0.000 0.000 0.191 120 E C 0.679 177.507 176.600 0.381 0.000 1.044 120 E CA -0.256 56.415 56.400 0.452 0.000 0.939 120 E CB 0.015 30.120 29.700 0.674 0.000 1.089 120 E HN 0.104 nan 8.360 nan 0.000 0.456 121 A N 1.048 124.096 122.820 0.379 0.000 2.574 121 A HA 0.118 4.438 4.320 0.000 0.000 0.283 121 A C 0.321 178.169 177.584 0.441 0.000 1.270 121 A CA -0.812 51.447 52.037 0.370 0.000 0.945 121 A CB -0.233 19.010 19.000 0.406 0.000 1.127 121 A HN 0.367 nan 8.150 nan 0.000 0.522 122 W N -0.438 121.093 121.300 0.385 0.000 2.042 122 W HA 0.480 5.141 4.660 0.001 0.000 0.358 122 W C -0.704 176.043 176.519 0.379 0.000 1.325 122 W CA -0.145 57.323 57.345 0.205 0.000 1.311 122 W CB -0.435 29.037 29.460 0.020 0.000 1.210 122 W HN 0.320 nan 8.180 nan 0.000 0.620 123 F N -0.397 119.990 119.950 0.729 0.000 2.641 123 F HA 0.542 5.069 4.527 0.000 0.000 0.308 123 F C -0.244 175.799 175.800 0.404 0.000 1.105 123 F CA -1.381 56.939 58.000 0.532 0.000 0.964 123 F CB 0.513 39.819 39.000 0.509 0.000 1.294 123 F HN 0.418 nan 8.300 nan 0.000 0.442 124 S N 0.465 116.440 115.700 0.459 0.000 2.666 124 S HA 0.437 4.907 4.470 0.000 0.000 0.279 124 S C -0.265 174.416 174.600 0.136 0.000 1.149 124 S CA -0.982 57.336 58.200 0.196 0.000 1.020 124 S CB 0.732 64.033 63.200 0.168 0.000 1.127 124 S HN 0.931 nan 8.310 nan 0.000 0.537 125 K N 0.690 121.102 120.400 0.020 0.000 2.511 125 K HA -0.049 4.271 4.320 0.000 0.000 0.280 125 K C -0.540 176.038 176.600 -0.037 0.000 1.008 125 K CA 0.907 57.170 56.287 -0.039 0.000 1.050 125 K CB -0.519 31.946 32.500 -0.058 0.000 0.889 125 K HN 0.582 nan 8.250 nan 0.000 0.484 126 D N 3.785 124.101 120.400 -0.139 0.000 2.983 126 D HA -0.253 4.388 4.640 0.000 0.000 0.225 126 D C -0.314 175.993 176.300 0.011 0.000 1.174 126 D CA 1.443 55.369 54.000 -0.123 0.000 0.831 126 D CB -1.215 39.585 40.800 -0.001 0.000 1.104 126 D HN 0.701 nan 8.370 nan 0.000 0.421 127 F N -1.788 118.225 119.950 0.105 0.000 3.034 127 F HA -0.276 4.252 4.527 0.001 0.000 0.286 127 F C 1.674 177.460 175.800 -0.023 0.000 0.804 127 F CA 1.052 59.064 58.000 0.020 0.000 1.161 127 F CB -2.275 36.661 39.000 -0.106 0.000 1.317 127 F HN 0.246 nan 8.300 nan 0.000 0.453 128 E N 0.244 120.537 120.200 0.155 0.000 2.070 128 E HA -0.196 4.154 4.350 0.000 0.000 0.197 128 E C 0.772 177.425 176.600 0.088 0.000 1.004 128 E CA 1.785 58.246 56.400 0.101 0.000 0.805 128 E CB 0.135 29.885 29.700 0.084 0.000 0.744 128 E HN 0.654 nan 8.360 nan 0.000 0.451 129 Q N -0.121 119.767 119.800 0.147 0.000 2.345 129 Q HA 0.332 4.672 4.340 0.000 0.000 0.268 129 Q C -1.121 174.949 176.000 0.116 0.000 1.054 129 Q CA -0.546 55.350 55.803 0.155 0.000 0.835 129 Q CB 2.288 31.201 28.738 0.291 0.000 1.339 129 Q HN 0.143 nan 8.270 nan 0.000 0.447 130 T N -2.135 112.309 114.554 -0.182 0.000 2.900 130 T HA 0.688 5.038 4.350 0.000 0.000 0.295 130 T C 0.269 174.407 174.700 -0.935 0.000 1.044 130 T CA -0.811 60.979 62.100 -0.516 0.000 0.995 130 T CB 1.513 69.927 68.868 -0.756 0.000 1.072 130 T HN 0.634 nan 8.240 nan 0.000 0.473 131 G N 1.778 109.661 108.800 -1.529 0.000 2.636 131 G HA2 0.429 4.389 3.960 0.000 0.000 0.246 131 G HA3 0.429 4.389 3.960 0.000 0.000 0.246 131 G C -0.925 173.771 174.900 -0.340 0.000 1.216 131 G CA -1.357 42.925 45.100 -1.364 0.000 0.854 131 G HN 0.616 nan 8.290 nan 0.000 0.572 132 P HA -0.136 nan 4.420 nan 0.000 0.221 132 P C 0.317 177.536 177.300 -0.136 0.000 1.145 132 P CA 1.339 64.409 63.100 -0.050 0.000 0.795 132 P CB 0.102 31.817 31.700 0.025 0.000 0.775 133 Y N -2.086 118.263 120.300 0.081 0.000 2.485 133 Y HA 0.256 4.807 4.550 0.000 0.000 0.260 133 Y C 1.090 177.034 175.900 0.073 0.000 1.173 133 Y CA -0.953 57.183 58.100 0.060 0.000 1.252 133 Y CB -0.587 37.920 38.460 0.079 0.000 1.123 133 Y HN -0.180 nan 8.280 nan 0.000 0.524 134 F N 1.149 121.128 119.950 0.048 0.000 2.518 134 F HA 0.238 4.765 4.527 0.000 0.000 0.359 134 F C 0.939 176.747 175.800 0.013 0.000 1.118 134 F CA 0.264 58.298 58.000 0.058 0.000 1.287 134 F CB 0.926 39.930 39.000 0.006 0.000 1.132 134 F HN -0.132 nan 8.300 nan 0.000 0.587 135 K N 2.870 122.958 120.400 -0.520 0.000 2.631 135 K HA 0.254 4.574 4.320 0.000 0.000 0.200 135 K C -0.943 175.397 176.600 -0.434 0.000 1.481 135 K CA 0.009 56.121 56.287 -0.291 0.000 1.087 135 K CB 0.493 32.867 32.500 -0.209 0.000 1.502 135 K HN 0.741 nan 8.250 nan 0.000 0.560 136 R N -1.086 118.924 120.500 -0.817 0.000 2.707 136 R HA 0.435 4.775 4.340 0.000 0.000 0.272 136 R C -0.257 175.757 176.300 -0.477 0.000 1.011 136 R CA -0.780 55.039 56.100 -0.469 0.000 0.893 136 R CB 1.230 31.408 30.300 -0.204 0.000 1.233 136 R HN -0.158 nan 8.270 nan 0.000 0.464 137 E N 0.518 120.565 120.200 -0.255 0.000 2.102 137 E HA 0.049 4.399 4.350 0.000 0.000 0.190 137 E C -0.053 176.539 176.600 -0.013 0.000 0.971 137 E CA 0.661 56.859 56.400 -0.337 0.000 0.821 137 E CB 0.508 29.832 29.700 -0.627 0.000 0.777 137 E HN 0.275 nan 8.360 nan 0.000 0.460 138 V N 2.909 122.865 119.914 0.069 0.000 2.368 138 V HA 0.075 4.196 4.120 0.000 0.000 0.266 138 V C -0.442 175.856 176.094 0.340 0.000 1.045 138 V CA -0.453 61.969 62.300 0.204 0.000 0.899 138 V CB -0.244 31.692 31.823 0.188 0.000 1.006 138 V HN 0.086 nan 8.190 nan 0.000 0.470 139 Y N 3.316 123.648 120.300 0.054 0.000 2.397 139 Y HA 0.265 4.815 4.550 0.001 0.000 0.335 139 Y C 0.638 176.384 175.900 -0.256 0.000 1.213 139 Y CA -0.702 57.339 58.100 -0.098 0.000 1.391 139 Y CB 0.314 38.753 38.460 -0.034 0.000 1.293 139 Y HN 0.610 nan 8.280 nan 0.000 0.557 140 H N 3.583 122.347 119.070 -0.509 0.000 2.587 140 H HA 0.305 4.861 4.556 0.000 0.000 0.325 140 H C -1.704 173.245 175.328 -0.632 0.000 1.012 140 H CA -0.748 54.890 56.048 -0.683 0.000 1.213 140 H CB 0.500 29.962 29.762 -0.500 0.000 1.431 140 H HN 0.523 nan 8.280 nan 0.000 0.492 141 Y N 6.313 126.491 120.300 -0.203 0.000 2.575 141 Y HA 0.235 4.785 4.550 0.000 0.000 0.326 141 Y C -1.997 173.766 175.900 -0.229 0.000 0.979 141 Y CA -2.925 55.073 58.100 -0.169 0.000 1.286 141 Y CB 1.258 39.738 38.460 0.034 0.000 1.093 141 Y HN 0.668 nan 8.280 nan 0.000 0.501 142 P HA -0.112 nan 4.420 nan 0.000 0.223 142 P C -0.268 177.053 177.300 0.035 0.000 1.151 142 P CA 1.017 64.034 63.100 -0.140 0.000 0.787 142 P CB 0.270 31.895 31.700 -0.126 0.000 0.788 143 N N -1.080 117.669 118.700 0.082 0.000 2.740 143 N HA -0.200 4.540 4.740 0.000 0.000 0.248 143 N C -0.558 174.981 175.510 0.048 0.000 1.062 143 N CA 0.735 53.840 53.050 0.092 0.000 0.704 143 N CB -2.082 36.486 38.487 0.135 0.000 0.968 143 N HN 0.461 nan 8.380 nan 0.000 0.547 144 Q N 0.708 120.524 119.800 0.026 0.000 2.963 144 Q HA 0.184 4.524 4.340 0.000 0.000 0.262 144 Q C 0.448 176.413 176.000 -0.058 0.000 1.318 144 Q CA -0.019 55.776 55.803 -0.012 0.000 1.089 144 Q CB 0.473 29.199 28.738 -0.019 0.000 1.424 144 Q HN 0.478 nan 8.270 nan 0.000 0.560 145 Q N -0.453 119.315 119.800 -0.054 0.000 2.707 145 Q HA 0.501 4.842 4.340 0.000 0.000 0.307 145 Q C -0.888 175.061 176.000 -0.085 0.000 0.934 145 Q CA -1.232 54.511 55.803 -0.101 0.000 0.753 145 Q CB 1.265 29.943 28.738 -0.100 0.000 1.478 145 Q HN 0.167 nan 8.270 nan 0.000 0.458 146 R N 0.096 120.521 120.500 -0.125 0.000 2.694 146 R HA 0.343 4.683 4.340 0.000 0.000 0.268 146 R C 0.565 176.837 176.300 -0.048 0.000 1.061 146 R CA 0.342 56.389 56.100 -0.089 0.000 1.133 146 R CB 0.120 30.345 30.300 -0.125 0.000 1.020 146 R HN 0.742 nan 8.270 nan 0.000 0.475 147 G N 0.116 108.903 108.800 -0.021 0.000 2.432 147 G HA2 0.388 4.348 3.960 0.000 0.000 0.239 147 G HA3 0.388 4.348 3.960 0.000 0.000 0.239 147 G C -0.567 174.323 174.900 -0.017 0.000 1.291 147 G CA 0.300 45.394 45.100 -0.010 0.000 0.863 147 G HN 0.695 nan 8.290 nan 0.000 0.560 148 A N 1.325 124.131 122.820 -0.023 0.000 2.456 148 A HA 0.570 4.890 4.320 0.000 0.000 0.294 148 A C -0.952 176.629 177.584 -0.004 0.000 1.057 148 A CA -0.817 51.211 52.037 -0.014 0.000 0.623 148 A CB 0.381 19.374 19.000 -0.012 0.000 1.338 148 A HN 0.783 nan 8.150 nan 0.000 0.464 149 I N 1.076 121.651 120.570 0.009 0.000 2.297 149 I HA 0.418 4.589 4.170 0.000 0.000 0.291 149 I C -0.870 175.295 176.117 0.081 0.000 1.033 149 I CA -0.272 61.047 61.300 0.033 0.000 1.253 149 I CB 0.617 38.623 38.000 0.010 0.000 1.396 149 I HN 0.410 nan 8.210 nan 0.000 0.476 150 L N 7.005 128.317 121.223 0.149 0.000 2.271 150 L HA 0.644 4.984 4.340 0.000 0.000 0.265 150 L C -0.716 176.341 176.870 0.312 0.000 1.013 150 L CA -0.440 54.510 54.840 0.183 0.000 0.820 150 L CB 1.462 43.571 42.059 0.083 0.000 1.352 150 L HN 0.576 nan 8.230 nan 0.000 0.443 151 W N 0.905 122.182 121.300 -0.038 0.000 3.213 151 W HA 0.535 5.195 4.660 0.000 0.000 0.318 151 W C -2.080 174.427 176.519 -0.019 0.000 1.248 151 W CA -1.430 55.901 57.345 -0.024 0.000 1.187 151 W CB 0.351 29.760 29.460 -0.086 0.000 1.403 151 W HN 0.550 nan 8.180 nan 0.000 0.556 152 Y N 0.832 121.057 120.300 -0.125 0.000 2.468 152 Y HA 0.806 5.357 4.550 0.000 0.000 0.342 152 Y C -0.549 175.180 175.900 -0.284 0.000 1.021 152 Y CA -1.066 56.762 58.100 -0.453 0.000 1.079 152 Y CB 1.556 39.733 38.460 -0.471 0.000 1.226 152 Y HN 0.707 nan 8.280 nan 0.000 0.460 153 H N -1.381 117.566 119.070 -0.204 0.000 2.967 153 H HA 0.395 4.952 4.556 0.000 0.000 0.318 153 H C -2.020 173.370 175.328 0.103 0.000 1.375 153 H CA -1.316 54.738 56.048 0.010 0.000 1.132 153 H CB 0.936 30.593 29.762 -0.175 0.000 1.848 153 H HN 0.730 nan 8.280 nan 0.000 0.524 154 D N -0.815 119.827 120.400 0.404 0.000 2.362 154 D HA 0.109 4.750 4.640 0.000 0.000 0.242 154 D C -0.019 176.471 176.300 0.317 0.000 1.132 154 D CA 0.183 54.350 54.000 0.278 0.000 0.907 154 D CB 0.486 41.405 40.800 0.197 0.000 1.195 154 D HN 0.685 nan 8.370 nan 0.000 0.429 155 H N 1.691 120.831 119.070 0.117 0.000 2.904 155 H HA 0.337 4.894 4.556 0.001 0.000 0.242 155 H C -1.016 174.288 175.328 -0.040 0.000 1.193 155 H CA -0.360 55.725 56.048 0.060 0.000 0.946 155 H CB 0.055 29.859 29.762 0.070 0.000 2.135 155 H HN 0.426 nan 8.280 nan 0.000 0.652 156 A N 1.521 124.396 122.820 0.093 0.000 2.488 156 A HA 0.184 4.504 4.320 0.000 0.000 0.249 156 A C 0.783 178.309 177.584 -0.097 0.000 1.083 156 A CA -0.362 51.688 52.037 0.023 0.000 0.768 156 A CB -0.180 18.788 19.000 -0.054 0.000 1.017 156 A HN 0.542 nan 8.150 nan 0.000 0.496 157 M N 3.714 123.249 119.600 -0.108 0.000 2.409 157 M HA 0.251 4.732 4.480 0.000 0.000 0.376 157 M C 1.064 177.170 176.300 -0.324 0.000 1.631 157 M CA 1.889 57.038 55.300 -0.251 0.000 0.987 157 M CB -0.881 31.625 32.600 -0.156 0.000 2.090 157 M HN 2.214 nan 8.290 nan 0.000 0.474 158 A N 3.759 126.403 122.820 -0.294 0.000 3.413 158 A HA -0.224 4.097 4.320 0.000 0.000 0.268 158 A C 0.726 178.144 177.584 -0.276 0.000 1.128 158 A CA 1.769 53.651 52.037 -0.258 0.000 1.062 158 A CB -2.293 16.555 19.000 -0.253 0.000 1.121 158 A HN 0.837 nan 8.150 nan 0.000 0.895 159 L N -1.850 119.215 121.223 -0.264 0.000 3.086 159 L HA 0.093 4.433 4.340 0.000 0.000 0.274 159 L C 2.051 178.795 176.870 -0.210 0.000 1.184 159 L CA 0.690 55.380 54.840 -0.251 0.000 1.002 159 L CB 0.146 42.085 42.059 -0.199 0.000 1.383 159 L HN 0.352 nan 8.230 nan 0.000 0.582 160 T N 0.995 115.428 114.554 -0.202 0.000 2.653 160 T HA -0.254 4.096 4.350 0.000 0.000 0.268 160 T C 1.957 176.547 174.700 -0.184 0.000 1.035 160 T CA 2.220 64.210 62.100 -0.182 0.000 1.154 160 T CB -0.204 68.497 68.868 -0.279 0.000 0.862 160 T HN 0.478 nan 8.240 nan 0.000 0.441 161 R N 1.115 121.479 120.500 -0.227 0.000 2.120 161 R HA 0.018 4.358 4.340 0.000 0.000 0.234 161 R C 2.251 178.318 176.300 -0.389 0.000 1.123 161 R CA 1.297 57.254 56.100 -0.238 0.000 0.975 161 R CB -0.704 29.470 30.300 -0.211 0.000 0.866 161 R HN 0.352 nan 8.270 nan 0.000 0.446 162 L N 0.824 121.753 121.223 -0.490 0.000 2.102 162 L HA -0.019 4.321 4.340 0.000 0.000 0.202 162 L C 1.909 178.579 176.870 -0.333 0.000 1.076 162 L CA 0.858 55.301 54.840 -0.660 0.000 0.761 162 L CB -0.581 40.965 42.059 -0.855 0.000 0.921 162 L HN 0.174 nan 8.230 nan 0.000 0.444 163 N N 0.088 118.721 118.700 -0.112 0.000 2.120 163 N HA -0.143 4.597 4.740 0.000 0.000 0.188 163 N C 1.869 177.403 175.510 0.040 0.000 1.024 163 N CA 1.164 54.256 53.050 0.069 0.000 0.852 163 N CB -0.522 38.049 38.487 0.139 0.000 1.003 163 N HN 0.081 nan 8.380 nan 0.000 0.424 164 V N 0.363 120.283 119.914 0.010 0.000 2.307 164 V HA -0.221 3.899 4.120 0.000 0.000 0.245 164 V C 1.976 178.086 176.094 0.026 0.000 1.045 164 V CA 1.271 63.607 62.300 0.061 0.000 1.024 164 V CB -0.722 31.128 31.823 0.044 0.000 0.651 164 V HN 0.258 nan 8.190 nan 0.000 0.449 165 Y N 1.361 121.542 120.300 -0.197 0.000 2.333 165 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 165 Y C 2.321 178.049 175.900 -0.287 0.000 1.144 165 Y CA 1.110 59.053 58.100 -0.261 0.000 1.228 165 Y CB -0.330 37.852 38.460 -0.464 0.000 0.985 165 Y HN 0.178 nan 8.280 nan 0.000 0.542 166 A N -0.644 122.056 122.820 -0.199 0.000 2.067 166 A HA 0.182 4.502 4.320 0.000 0.000 0.219 166 A C 1.953 179.401 177.584 -0.225 0.000 1.158 166 A CA 1.394 53.306 52.037 -0.210 0.000 0.661 166 A CB -1.056 17.797 19.000 -0.246 0.000 0.801 166 A HN 0.882 nan 8.150 nan 0.000 0.452 167 G N -2.114 106.556 108.800 -0.216 0.000 2.198 167 G HA2 -0.102 3.858 3.960 0.000 0.000 0.156 167 G HA3 -0.102 3.858 3.960 0.000 0.000 0.156 167 G C 0.061 175.042 174.900 0.135 0.000 1.012 167 G CA -0.118 44.829 45.100 -0.255 0.000 0.692 167 G HN 0.329 nan 8.290 nan 0.000 0.492 168 L N 2.067 123.349 121.223 0.098 0.000 2.384 168 L HA 0.516 4.856 4.340 0.000 0.000 0.258 168 L C 0.534 177.660 176.870 0.427 0.000 1.266 168 L CA -0.491 54.374 54.840 0.041 0.000 1.162 168 L CB 0.296 42.292 42.059 -0.104 0.000 1.375 168 L HN 0.304 nan 8.230 nan 0.000 0.420 169 V N -1.170 119.042 119.914 0.497 0.000 3.012 169 V HA 1.058 5.178 4.120 0.000 0.000 0.307 169 V C -0.238 175.929 176.094 0.122 0.000 1.166 169 V CA -0.441 62.103 62.300 0.407 0.000 0.974 169 V CB 1.798 33.895 31.823 0.455 0.000 1.040 169 V HN 0.413 nan 8.190 nan 0.000 0.428 170 G N 1.043 109.609 108.800 -0.390 0.000 2.673 170 G HA2 0.882 4.842 3.960 0.000 0.000 0.292 170 G HA3 0.882 4.842 3.960 0.000 0.000 0.292 170 G C -0.965 173.629 174.900 -0.510 0.000 1.450 170 G CA -0.267 44.383 45.100 -0.750 0.000 0.837 170 G HN 1.669 nan 8.290 nan 0.000 0.505 171 A N -0.108 122.663 122.820 -0.081 0.000 2.303 171 A HA 0.789 5.109 4.320 0.000 0.000 0.317 171 A C -1.491 176.288 177.584 0.324 0.000 1.149 171 A CA -0.587 51.531 52.037 0.134 0.000 0.822 171 A CB 1.220 20.268 19.000 0.079 0.000 1.131 171 A HN 1.382 nan 8.150 nan 0.000 0.493 172 Y N 2.723 123.120 120.300 0.162 0.000 2.354 172 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 172 Y C -1.261 174.636 175.900 -0.005 0.000 1.011 172 Y CA -1.163 56.999 58.100 0.104 0.000 1.099 172 Y CB 1.274 39.805 38.460 0.118 0.000 1.179 172 Y HN 0.489 nan 8.280 nan 0.000 0.442 173 I N 7.753 128.213 120.570 -0.183 0.000 2.406 173 I HA 0.379 4.549 4.170 0.000 0.000 0.290 173 I C -0.400 175.465 176.117 -0.421 0.000 0.999 173 I CA -1.034 60.119 61.300 -0.245 0.000 1.124 173 I CB 1.487 39.289 38.000 -0.330 0.000 1.289 173 I HN 0.605 nan 8.210 nan 0.000 0.441 174 I N 5.723 126.143 120.570 -0.249 0.000 2.312 174 I HA 0.222 4.393 4.170 0.000 0.000 0.290 174 I C -0.121 175.853 176.117 -0.239 0.000 1.008 174 I CA -0.503 60.686 61.300 -0.184 0.000 1.226 174 I CB 0.635 38.633 38.000 -0.003 0.000 1.371 174 I HN 0.376 nan 8.210 nan 0.000 0.468 175 H N 4.739 123.807 119.070 -0.004 0.000 2.519 175 H HA 0.209 4.765 4.556 0.000 0.000 0.316 175 H C -0.762 174.568 175.328 0.004 0.000 1.065 175 H CA -0.553 55.493 56.048 -0.003 0.000 1.264 175 H CB 1.531 31.288 29.762 -0.009 0.000 1.413 175 H HN 0.455 nan 8.280 nan 0.000 0.465 176 D N 5.654 126.122 120.400 0.114 0.000 2.396 176 D HA 0.099 4.739 4.640 0.000 0.000 0.225 176 D C -1.406 174.929 176.300 0.058 0.000 1.121 176 D CA -2.251 51.788 54.000 0.065 0.000 0.853 176 D CB 1.503 42.325 40.800 0.037 0.000 1.043 176 D HN 0.245 nan 8.370 nan 0.000 0.500 177 P HA -0.193 nan 4.420 nan 0.000 0.219 177 P C 0.765 178.076 177.300 0.020 0.000 1.144 177 P CA 0.822 63.939 63.100 0.028 0.000 0.806 177 P CB 0.573 32.288 31.700 0.024 0.000 0.771 178 K N 0.275 120.688 120.400 0.022 0.000 2.288 178 K HA -0.044 4.276 4.320 0.000 0.000 0.201 178 K C 1.952 178.563 176.600 0.018 0.000 1.048 178 K CA 0.929 57.226 56.287 0.017 0.000 0.956 178 K CB -0.400 32.110 32.500 0.016 0.000 0.746 178 K HN 0.333 nan 8.250 nan 0.000 0.461 179 E N 0.087 120.300 120.200 0.022 0.000 2.435 179 E HA -0.066 4.284 4.350 0.000 0.000 0.195 179 E C 1.466 178.075 176.600 0.015 0.000 1.029 179 E CA 0.181 56.593 56.400 0.021 0.000 0.865 179 E CB 0.118 29.834 29.700 0.028 0.000 0.833 179 E HN 0.206 nan 8.360 nan 0.000 0.510 180 K N 2.187 122.593 120.400 0.010 0.000 2.211 180 K HA -0.192 4.128 4.320 0.000 0.000 0.204 180 K C 2.112 178.710 176.600 -0.003 0.000 1.047 180 K CA 1.199 57.485 56.287 -0.002 0.000 0.935 180 K CB -0.013 32.480 32.500 -0.010 0.000 0.728 180 K HN 0.088 nan 8.250 nan 0.000 0.452 181 R N 0.439 120.941 120.500 0.003 0.000 2.285 181 R HA -0.064 4.276 4.340 0.000 0.000 0.213 181 R C 1.798 178.101 176.300 0.006 0.000 1.068 181 R CA 0.789 56.892 56.100 0.004 0.000 1.004 181 R CB -0.418 29.887 30.300 0.008 0.000 0.873 181 R HN 0.206 nan 8.270 nan 0.000 0.467 182 L N 0.912 122.139 121.223 0.007 0.000 2.465 182 L HA 0.058 4.399 4.340 0.000 0.000 0.224 182 L C 0.517 177.384 176.870 -0.005 0.000 1.145 182 L CA 0.637 55.481 54.840 0.006 0.000 0.834 182 L CB -0.340 41.723 42.059 0.008 0.000 0.944 182 L HN 0.204 nan 8.230 nan 0.000 0.451 183 K N 0.299 120.694 120.400 -0.010 0.000 3.069 183 K HA -0.189 4.131 4.320 0.000 0.000 0.267 183 K C -0.072 176.512 176.600 -0.027 0.000 1.082 183 K CA 0.259 56.534 56.287 -0.020 0.000 0.782 183 K CB -1.927 30.560 32.500 -0.022 0.000 1.230 183 K HN 0.289 nan 8.250 nan 0.000 0.488 184 L N 0.623 121.833 121.223 -0.021 0.000 2.483 184 L HA 0.090 4.431 4.340 0.000 0.000 0.275 184 L C -1.591 175.259 176.870 -0.034 0.000 1.220 184 L CA -1.689 53.136 54.840 -0.025 0.000 0.833 184 L CB -0.185 41.867 42.059 -0.013 0.000 1.102 184 L HN -0.127 nan 8.230 nan 0.000 0.490 185 P HA 0.005 nan 4.420 nan 0.000 0.265 185 P C -0.831 176.452 177.300 -0.028 0.000 1.187 185 P CA 0.159 63.224 63.100 -0.058 0.000 0.766 185 P CB 0.697 32.342 31.700 -0.092 0.000 0.820 186 S N 0.817 116.518 115.700 0.001 0.000 2.720 186 S HA 0.610 5.081 4.470 0.000 0.000 0.287 186 S C -0.486 174.096 174.600 -0.030 0.000 1.168 186 S CA -0.653 57.536 58.200 -0.019 0.000 0.832 186 S CB 1.382 64.558 63.200 -0.039 0.000 1.166 186 S HN 0.485 nan 8.310 nan 0.000 0.493 187 D N 0.831 121.185 120.400 -0.077 0.000 3.845 187 D HA -0.221 4.420 4.640 0.000 0.000 0.144 187 D C 1.005 177.186 176.300 -0.199 0.000 0.889 187 D CA 1.919 55.848 54.000 -0.118 0.000 1.096 187 D CB -1.307 39.429 40.800 -0.108 0.000 0.515 187 D HN 0.696 nan 8.370 nan 0.000 0.525 188 E N -0.070 119.907 120.200 -0.373 0.000 2.204 188 E HA -0.131 4.219 4.350 0.000 0.000 0.195 188 E C 1.616 177.840 176.600 -0.626 0.000 0.990 188 E CA 1.307 57.392 56.400 -0.525 0.000 0.821 188 E CB -0.352 28.899 29.700 -0.748 0.000 0.750 188 E HN 0.521 nan 8.360 nan 0.000 0.477 189 Y N 0.098 120.259 120.300 -0.231 0.000 2.495 189 Y HA 0.224 4.774 4.550 0.000 0.000 0.293 189 Y C 0.146 175.864 175.900 -0.304 0.000 1.186 189 Y CA -0.368 57.440 58.100 -0.487 0.000 1.266 189 Y CB 0.220 38.272 38.460 -0.680 0.000 1.101 189 Y HN -0.143 nan 8.280 nan 0.000 0.517 190 D N 0.760 121.095 120.400 -0.107 0.000 2.454 190 D HA 0.391 5.031 4.640 0.000 0.000 0.247 190 D C -1.305 174.991 176.300 -0.007 0.000 1.129 190 D CA -0.212 53.753 54.000 -0.058 0.000 0.877 190 D CB 1.089 41.879 40.800 -0.017 0.000 1.082 190 D HN -0.156 nan 8.370 nan 0.000 0.537 191 V N 5.414 125.337 119.914 0.015 0.000 2.487 191 V HA 0.497 4.618 4.120 0.000 0.000 0.298 191 V C -2.215 174.029 176.094 0.251 0.000 1.028 191 V CA -1.809 60.588 62.300 0.162 0.000 0.860 191 V CB 2.037 34.049 31.823 0.316 0.000 0.991 191 V HN 0.423 nan 8.190 nan 0.000 0.427 192 P HA 0.490 nan 4.420 nan 0.000 0.282 192 P C -1.075 176.292 177.300 0.111 0.000 1.249 192 P CA -0.319 62.854 63.100 0.122 0.000 0.806 192 P CB 0.734 32.469 31.700 0.059 0.000 0.984 193 L N 3.439 124.699 121.223 0.062 0.000 2.427 193 L HA 0.360 4.701 4.340 0.000 0.000 0.264 193 L C -0.804 175.997 176.870 -0.114 0.000 0.989 193 L CA -0.678 54.150 54.840 -0.020 0.000 0.865 193 L CB 0.963 43.010 42.059 -0.020 0.000 1.209 193 L HN 0.156 nan 8.230 nan 0.000 0.430 194 L N 4.730 125.863 121.223 -0.149 0.000 2.261 194 L HA 0.413 4.754 4.340 0.000 0.000 0.289 194 L C 0.055 176.794 176.870 -0.218 0.000 1.059 194 L CA 0.217 54.935 54.840 -0.204 0.000 0.816 194 L CB 0.871 42.818 42.059 -0.186 0.000 1.191 194 L HN 0.408 nan 8.230 nan 0.000 0.431 195 I N 3.247 123.666 120.570 -0.252 0.000 2.315 195 I HA 0.395 4.565 4.170 0.000 0.000 0.291 195 I C 0.071 176.112 176.117 -0.127 0.000 1.006 195 I CA -0.248 60.890 61.300 -0.270 0.000 1.265 195 I CB 1.018 38.707 38.000 -0.519 0.000 1.387 195 I HN 0.599 nan 8.210 nan 0.000 0.475 196 T N 1.288 115.817 114.554 -0.041 0.000 2.937 196 T HA 0.350 4.700 4.350 0.000 0.000 0.297 196 T C -0.802 173.971 174.700 0.121 0.000 0.991 196 T CA -1.067 61.088 62.100 0.092 0.000 0.990 196 T CB 1.595 70.545 68.868 0.136 0.000 0.991 196 T HN 0.553 nan 8.240 nan 0.000 0.440 197 D N 2.947 123.482 120.400 0.227 0.000 2.255 197 D HA 0.496 5.137 4.640 0.000 0.000 0.249 197 D C -0.118 176.341 176.300 0.266 0.000 1.078 197 D CA -0.712 53.413 54.000 0.208 0.000 0.896 197 D CB 1.165 42.106 40.800 0.235 0.000 1.194 197 D HN 0.453 nan 8.370 nan 0.000 0.429 198 R N 0.802 121.417 120.500 0.191 0.000 2.799 198 R HA 0.570 4.910 4.340 0.000 0.000 0.270 198 R C -0.878 175.591 176.300 0.282 0.000 1.010 198 R CA -0.794 55.466 56.100 0.267 0.000 0.916 198 R CB 1.975 32.282 30.300 0.011 0.000 1.228 198 R HN 0.505 nan 8.270 nan 0.000 0.469 199 T N 2.060 116.885 114.554 0.451 0.000 2.812 199 T HA 0.606 4.957 4.350 0.000 0.000 0.282 199 T C -0.027 174.854 174.700 0.300 0.000 0.990 199 T CA -0.469 61.836 62.100 0.342 0.000 0.960 199 T CB 0.981 70.138 68.868 0.483 0.000 0.948 199 T HN 0.309 nan 8.240 nan 0.000 0.438 200 I N 3.281 123.941 120.570 0.150 0.000 2.509 200 I HA 0.401 4.571 4.170 0.000 0.000 0.293 200 I C 0.086 176.250 176.117 0.078 0.000 1.020 200 I CA -1.151 60.220 61.300 0.118 0.000 1.088 200 I CB 1.708 39.738 38.000 0.049 0.000 1.267 200 I HN 0.447 nan 8.210 nan 0.000 0.430 201 N N 4.157 122.917 118.700 0.100 0.000 2.424 201 N HA 0.113 4.853 4.740 0.000 0.000 0.257 201 N C 0.835 176.362 175.510 0.029 0.000 1.250 201 N CA -0.256 52.826 53.050 0.054 0.000 0.946 201 N CB 1.007 39.549 38.487 0.091 0.000 1.175 201 N HN 0.607 nan 8.380 nan 0.000 0.477 202 E N 0.240 120.445 120.200 0.009 0.000 2.097 202 E HA -0.230 4.121 4.350 0.000 0.000 0.196 202 E C 0.474 177.084 176.600 0.017 0.000 1.000 202 E CA 1.400 57.803 56.400 0.005 0.000 0.804 202 E CB -0.034 29.665 29.700 -0.002 0.000 0.740 202 E HN 0.589 nan 8.360 nan 0.000 0.454 203 D N -0.923 119.492 120.400 0.026 0.000 2.378 203 D HA -0.033 4.608 4.640 0.000 0.000 0.227 203 D C 1.265 177.585 176.300 0.033 0.000 1.012 203 D CA 0.897 54.914 54.000 0.028 0.000 0.905 203 D CB 0.053 40.871 40.800 0.031 0.000 0.895 203 D HN 0.281 nan 8.370 nan 0.000 0.532 204 G N 0.175 108.997 108.800 0.038 0.000 2.199 204 G HA2 -0.308 3.653 3.960 0.000 0.000 0.254 204 G HA3 -0.308 3.653 3.960 0.000 0.000 0.254 204 G C 0.428 175.359 174.900 0.052 0.000 0.982 204 G CA 0.506 45.631 45.100 0.042 0.000 0.632 204 G HN 0.851 nan 8.290 nan 0.000 0.529 205 S N 0.264 116.003 115.700 0.066 0.000 2.592 205 S HA 0.684 5.154 4.470 0.000 0.000 0.271 205 S C 0.581 175.262 174.600 0.135 0.000 1.326 205 S CA -0.744 57.510 58.200 0.089 0.000 1.024 205 S CB 1.559 64.818 63.200 0.098 0.000 0.921 205 S HN 0.631 nan 8.310 nan 0.000 0.527 206 L N 2.036 123.354 121.223 0.159 0.000 2.426 206 L HA 0.376 4.716 4.340 0.000 0.000 0.271 206 L C -0.216 176.816 176.870 0.270 0.000 1.169 206 L CA -0.389 54.574 54.840 0.205 0.000 0.836 206 L CB 0.271 42.436 42.059 0.176 0.000 1.112 206 L HN 0.758 nan 8.230 nan 0.000 0.465 207 F N 3.731 123.797 119.950 0.194 0.000 2.467 207 F HA 0.426 4.953 4.527 0.001 0.000 0.336 207 F C -1.046 174.827 175.800 0.121 0.000 1.123 207 F CA -0.617 57.463 58.000 0.133 0.000 0.964 207 F CB 1.035 40.097 39.000 0.103 0.000 1.136 207 F HN 0.246 nan 8.300 nan 0.000 0.447 208 Y N 8.168 127.831 120.300 -1.063 0.000 2.386 208 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 208 Y C -2.427 172.755 175.900 -1.196 0.000 1.002 208 Y CA -2.704 54.735 58.100 -1.102 0.000 1.068 208 Y CB 1.619 39.419 38.460 -1.100 0.000 1.203 208 Y HN 0.490 nan 8.280 nan 0.000 0.443 209 P HA -0.103 nan 4.420 nan 0.000 0.260 209 P C 0.147 177.189 177.300 -0.429 0.000 1.172 209 P CA 0.725 63.428 63.100 -0.660 0.000 0.760 209 P CB 1.545 33.007 31.700 -0.398 0.000 0.773 210 S N 1.711 117.249 115.700 -0.270 0.000 2.528 210 S HA 0.331 4.801 4.470 0.000 0.000 0.219 210 S C 0.546 175.073 174.600 -0.122 0.000 0.985 210 S CA 0.581 58.679 58.200 -0.170 0.000 0.914 210 S CB -0.234 62.898 63.200 -0.114 0.000 0.776 210 S HN 0.824 nan 8.310 nan 0.000 0.526 211 A N 0.491 123.247 122.820 -0.106 0.000 2.522 211 A HA 0.624 4.944 4.320 0.000 0.000 0.291 211 A C -3.151 174.400 177.584 -0.055 0.000 1.039 211 A CA -1.198 50.792 52.037 -0.078 0.000 0.643 211 A CB -0.173 18.792 19.000 -0.059 0.000 1.310 211 A HN 0.209 nan 8.150 nan 0.000 0.436 212 P HA 0.353 nan 4.420 nan 0.000 0.271 212 P C -0.467 176.827 177.300 -0.011 0.000 1.244 212 P CA -0.067 63.020 63.100 -0.022 0.000 0.793 212 P CB 0.398 32.094 31.700 -0.007 0.000 0.984 213 E N 1.913 122.108 120.200 -0.008 0.000 2.366 213 E HA 0.002 4.352 4.350 0.000 0.000 0.266 213 E C -0.375 176.223 176.600 -0.004 0.000 1.015 213 E CA 0.298 56.694 56.400 -0.007 0.000 0.906 213 E CB -0.786 28.907 29.700 -0.013 0.000 0.979 213 E HN 0.281 nan 8.360 nan 0.000 0.443 214 N N 3.548 122.246 118.700 -0.003 0.000 2.610 214 N HA -0.132 4.608 4.740 0.000 0.000 0.271 214 N C -2.409 173.102 175.510 0.001 0.000 1.146 214 N CA 0.339 53.389 53.050 -0.001 0.000 0.711 214 N CB -1.146 37.340 38.487 -0.001 0.000 0.883 214 N HN 0.415 nan 8.380 nan 0.000 0.548 215 P HA 0.026 nan 4.420 nan 0.000 0.264 215 P C 0.245 177.549 177.300 0.005 0.000 1.193 215 P CA 0.227 63.326 63.100 -0.002 0.000 0.763 215 P CB 0.674 32.368 31.700 -0.010 0.000 0.810 216 S N 4.079 119.787 115.700 0.013 0.000 2.576 216 S HA 0.190 4.660 4.470 0.000 0.000 0.276 216 S C -1.351 173.263 174.600 0.023 0.000 1.339 216 S CA -1.220 56.994 58.200 0.023 0.000 1.039 216 S CB 0.041 63.265 63.200 0.039 0.000 0.902 216 S HN 0.241 nan 8.310 nan 0.000 0.516 217 P HA -0.058 nan 4.420 nan 0.000 0.219 217 P C 0.919 178.242 177.300 0.038 0.000 1.146 217 P CA 0.965 64.079 63.100 0.024 0.000 0.808 217 P CB 0.012 31.726 31.700 0.022 0.000 0.779 218 S N -2.102 113.635 115.700 0.061 0.000 2.660 218 S HA 0.161 4.631 4.470 0.000 0.000 0.227 218 S C 0.359 175.053 174.600 0.157 0.000 0.948 218 S CA -0.362 57.904 58.200 0.110 0.000 0.948 218 S CB -0.857 62.411 63.200 0.113 0.000 0.779 218 S HN -0.079 nan 8.310 nan 0.000 0.487 219 L N 2.415 123.673 121.223 0.059 0.000 2.322 219 L HA 0.647 4.987 4.340 0.000 0.000 0.279 219 L C -2.581 174.203 176.870 -0.143 0.000 1.036 219 L CA -2.069 52.756 54.840 -0.025 0.000 0.807 219 L CB 0.777 42.826 42.059 -0.017 0.000 1.226 219 L HN -0.019 nan 8.230 nan 0.000 0.433 220 P HA 0.266 nan 4.420 nan 0.000 0.272 220 P C -1.545 175.644 177.300 -0.186 0.000 1.230 220 P CA -0.223 62.678 63.100 -0.330 0.000 0.788 220 P CB 0.460 31.836 31.700 -0.540 0.000 0.949 221 N N 0.577 119.198 118.700 -0.132 0.000 2.533 221 N HA 0.392 5.133 4.740 0.000 0.000 0.289 221 N C -2.728 172.742 175.510 -0.066 0.000 1.103 221 N CA -1.589 51.407 53.050 -0.091 0.000 0.877 221 N CB 0.373 38.822 38.487 -0.064 0.000 1.419 221 N HN 0.120 nan 8.380 nan 0.000 0.517 222 P HA 0.265 nan 4.420 nan 0.000 0.272 222 P C -1.103 176.110 177.300 -0.145 0.000 1.240 222 P CA -0.510 62.524 63.100 -0.110 0.000 0.791 222 P CB 0.863 32.483 31.700 -0.133 0.000 0.978 223 S N 0.584 116.194 115.700 -0.150 0.000 2.557 223 S HA 0.431 4.902 4.470 0.000 0.000 0.291 223 S C -0.401 174.108 174.600 -0.152 0.000 1.116 223 S CA -0.951 57.146 58.200 -0.172 0.000 0.992 223 S CB 0.207 63.318 63.200 -0.150 0.000 1.028 223 S HN 0.480 nan 8.310 nan 0.000 0.484 224 I N 5.374 125.833 120.570 -0.185 0.000 2.892 224 I HA 0.323 4.493 4.170 0.000 0.000 0.287 224 I C -0.210 175.868 176.117 -0.066 0.000 1.205 224 I CA -0.104 61.111 61.300 -0.141 0.000 1.409 224 I CB 0.707 38.576 38.000 -0.219 0.000 1.367 224 I HN 0.536 nan 8.210 nan 0.000 0.597 225 V N 4.634 124.534 119.914 -0.023 0.000 2.667 225 V HA 0.540 4.660 4.120 0.000 0.000 0.308 225 V C -1.947 174.195 176.094 0.081 0.000 1.048 225 V CA -1.347 60.956 62.300 0.005 0.000 0.928 225 V CB 1.015 32.809 31.823 -0.049 0.000 1.004 225 V HN 0.726 nan 8.190 nan 0.000 0.444 226 P HA 0.215 nan 4.420 nan 0.000 0.233 226 P C 0.302 177.744 177.300 0.237 0.000 1.167 226 P CA 1.277 64.502 63.100 0.209 0.000 0.770 226 P CB 0.473 32.272 31.700 0.165 0.000 0.837 227 A N -0.937 121.956 122.820 0.121 0.000 2.597 227 A HA 0.609 4.929 4.320 0.000 0.000 0.292 227 A C -2.143 175.481 177.584 0.066 0.000 1.057 227 A CA -0.565 51.517 52.037 0.075 0.000 0.674 227 A CB 0.640 19.671 19.000 0.051 0.000 1.278 227 A HN -0.013 nan 8.150 nan 0.000 0.416 228 F N 0.900 120.797 119.950 -0.088 0.000 2.557 228 F HA 0.644 5.171 4.527 -0.000 0.000 0.316 228 F C -0.994 174.766 175.800 -0.067 0.000 1.141 228 F CA -0.644 57.278 58.000 -0.130 0.000 0.922 228 F CB 1.786 40.677 39.000 -0.183 0.000 1.194 228 F HN 0.666 nan 8.300 nan 0.000 0.443 229 c N 4.901 122.855 118.600 -1.077 0.000 2.344 229 c HA 0.734 5.304 4.570 0.000 0.000 0.326 229 c C 0.710 174.232 174.090 -0.948 0.000 1.201 229 c CA -0.916 54.971 56.329 -0.737 0.000 1.410 229 c CB 0.383 42.668 42.510 -0.375 0.000 2.070 229 c HN 1.099 nan 8.230 nan 0.000 0.445 230 G N 1.770 110.231 108.800 -0.565 0.000 2.503 230 G HA2 0.348 4.309 3.960 0.000 0.000 0.257 230 G HA3 0.348 4.309 3.960 0.000 0.000 0.257 230 G C 0.445 175.306 174.900 -0.064 0.000 1.214 230 G CA -0.170 44.845 45.100 -0.141 0.000 0.839 230 G HN 0.857 nan 8.290 nan 0.000 0.559 231 E N -0.302 119.898 120.200 0.000 0.000 2.371 231 E HA 0.029 4.379 4.350 0.000 0.000 0.194 231 E C 0.422 177.067 176.600 0.076 0.000 1.012 231 E CA 0.635 57.051 56.400 0.026 0.000 0.860 231 E CB 0.313 30.024 29.700 0.018 0.000 0.811 231 E HN 0.368 nan 8.360 nan 0.000 0.502 232 T N 0.744 115.282 114.554 -0.028 0.000 2.887 232 T HA 0.517 4.867 4.350 0.000 0.000 0.288 232 T C -0.273 174.234 174.700 -0.322 0.000 1.021 232 T CA -0.592 61.313 62.100 -0.324 0.000 1.000 232 T CB 1.845 70.429 68.868 -0.473 0.000 1.034 232 T HN -0.068 nan 8.240 nan 0.000 0.467 233 I N 2.845 123.026 120.570 -0.648 0.000 2.404 233 I HA 0.475 4.645 4.170 0.000 0.000 0.293 233 I C -1.148 174.676 176.117 -0.489 0.000 0.992 233 I CA -0.893 60.205 61.300 -0.336 0.000 1.149 233 I CB 1.537 39.544 38.000 0.013 0.000 1.315 233 I HN 0.272 nan 8.210 nan 0.000 0.446 234 L N 6.577 127.661 121.223 -0.232 0.000 2.301 234 L HA 0.700 5.040 4.340 0.000 0.000 0.264 234 L C -0.606 176.165 176.870 -0.164 0.000 1.016 234 L CA -0.846 53.881 54.840 -0.189 0.000 0.821 234 L CB 2.056 44.058 42.059 -0.095 0.000 1.346 234 L HN 0.190 nan 8.230 nan 0.000 0.429 235 V N 1.078 120.891 119.914 -0.168 0.000 2.668 235 V HA 0.392 4.512 4.120 0.000 0.000 0.304 235 V C -0.502 175.468 176.094 -0.206 0.000 1.071 235 V CA -0.889 61.299 62.300 -0.187 0.000 0.894 235 V CB 1.631 33.350 31.823 -0.175 0.000 1.008 235 V HN 0.763 nan 8.190 nan 0.000 0.425 236 N N 3.301 121.853 118.700 -0.246 0.000 2.721 236 N HA -0.203 4.537 4.740 0.000 0.000 0.249 236 N C 1.123 176.396 175.510 -0.395 0.000 1.072 236 N CA 1.988 54.866 53.050 -0.287 0.000 0.710 236 N CB -1.093 37.284 38.487 -0.183 0.000 0.993 236 N HN 1.738 nan 8.380 nan 0.000 0.547 237 G N -2.211 106.269 108.800 -0.534 0.000 2.143 237 G HA2 -0.323 3.638 3.960 0.000 0.000 0.249 237 G HA3 -0.323 3.638 3.960 0.000 0.000 0.249 237 G C -0.143 174.664 174.900 -0.154 0.000 0.981 237 G CA 0.680 45.449 45.100 -0.551 0.000 0.665 237 G HN 0.372 nan 8.290 nan 0.000 0.528 238 K N 0.234 120.553 120.400 -0.135 0.000 2.378 238 K HA 0.594 4.914 4.320 0.000 0.000 0.252 238 K C 0.356 176.913 176.600 -0.071 0.000 0.931 238 K CA -0.735 55.510 56.287 -0.071 0.000 0.794 238 K CB 2.523 34.966 32.500 -0.095 0.000 1.181 238 K HN 0.091 nan 8.250 nan 0.000 0.425 239 V N 3.069 122.963 119.914 -0.033 0.000 2.655 239 V HA -0.014 4.106 4.120 0.000 0.000 0.300 239 V C 0.386 176.504 176.094 0.041 0.000 1.044 239 V CA -0.240 61.987 62.300 -0.121 0.000 1.095 239 V CB -0.030 31.779 31.823 -0.022 0.000 0.952 239 V HN 0.705 nan 8.190 nan 0.000 0.485 240 W N 4.280 125.626 121.300 0.078 0.000 7.673 240 W HA -0.139 4.520 4.660 -0.001 0.000 0.425 240 W C -2.014 174.628 176.519 0.205 0.000 1.781 240 W CA -0.499 56.915 57.345 0.115 0.000 1.217 240 W CB -1.722 27.725 29.460 -0.021 0.000 2.953 240 W HN 0.451 nan 8.180 nan 0.000 1.589 241 P HA 0.355 nan 4.420 nan 0.000 0.281 241 P C -0.856 176.514 177.300 0.117 0.000 1.281 241 P CA -0.153 63.013 63.100 0.109 0.000 0.811 241 P CB 1.338 32.984 31.700 -0.089 0.000 1.154 242 Y N -0.887 119.418 120.300 0.009 0.000 2.536 242 Y HA 0.774 5.324 4.550 0.000 0.000 0.347 242 Y C -1.561 174.277 175.900 -0.103 0.000 1.000 242 Y CA -1.754 56.279 58.100 -0.112 0.000 1.051 242 Y CB 1.174 39.594 38.460 -0.066 0.000 1.259 242 Y HN 0.219 nan 8.280 nan 0.000 0.468 243 L N 2.766 123.995 121.223 0.010 0.000 2.409 243 L HA 0.507 4.848 4.340 0.000 0.000 0.272 243 L C -1.024 175.920 176.870 0.124 0.000 0.980 243 L CA -0.637 54.219 54.840 0.027 0.000 0.826 243 L CB 2.029 44.106 42.059 0.031 0.000 1.268 243 L HN 0.831 nan 8.230 nan 0.000 0.407 244 E N 4.189 124.474 120.200 0.141 0.000 2.223 244 E HA 0.481 4.832 4.350 0.000 0.000 0.282 244 E C -0.816 175.792 176.600 0.012 0.000 1.046 244 E CA -0.301 56.151 56.400 0.086 0.000 0.857 244 E CB 1.456 31.229 29.700 0.122 0.000 1.055 244 E HN 0.538 nan 8.360 nan 0.000 0.409 245 V N 0.244 120.085 119.914 -0.122 0.000 2.914 245 V HA 0.459 4.579 4.120 0.000 0.000 0.314 245 V C -0.212 175.856 176.094 -0.042 0.000 1.084 245 V CA -1.120 61.042 62.300 -0.231 0.000 0.963 245 V CB 1.908 33.171 31.823 -0.934 0.000 1.025 245 V HN 0.534 nan 8.190 nan 0.000 0.432 246 E N 3.339 123.696 120.200 0.262 0.000 2.349 246 E HA 0.321 4.671 4.350 0.000 0.000 0.265 246 E C -2.408 174.323 176.600 0.219 0.000 1.064 246 E CA -2.008 54.536 56.400 0.239 0.000 0.886 246 E CB 1.035 30.905 29.700 0.284 0.000 1.036 246 E HN 0.653 nan 8.360 nan 0.000 0.413 247 P HA 0.031 nan 4.420 nan 0.000 0.252 247 P C -1.121 176.263 177.300 0.139 0.000 1.727 247 P CA 0.374 63.563 63.100 0.149 0.000 1.134 247 P CB -0.124 31.625 31.700 0.081 0.000 1.876 248 R N 0.432 121.077 120.500 0.242 0.000 2.921 248 R HA 0.484 4.824 4.340 0.000 0.000 0.268 248 R C -1.040 175.395 176.300 0.225 0.000 1.008 248 R CA -1.225 54.948 56.100 0.122 0.000 0.876 248 R CB 0.677 30.944 30.300 -0.056 0.000 1.395 248 R HN -0.180 nan 8.270 nan 0.000 0.443 249 K N 0.437 120.865 120.400 0.046 0.000 2.249 249 K HA 0.298 4.618 4.320 0.000 0.000 0.280 249 K C -1.233 175.394 176.600 0.044 0.000 1.033 249 K CA -0.129 56.191 56.287 0.056 0.000 0.946 249 K CB 0.555 33.032 32.500 -0.039 0.000 1.005 249 K HN 0.297 nan 8.250 nan 0.000 0.469 250 Y N 0.660 120.944 120.300 -0.027 0.000 2.536 250 Y HA 0.354 4.905 4.550 0.001 0.000 0.347 250 Y C -0.027 175.697 175.900 -0.294 0.000 1.000 250 Y CA -0.918 57.095 58.100 -0.144 0.000 1.051 250 Y CB 1.986 40.334 38.460 -0.186 0.000 1.259 250 Y HN 0.424 nan 8.280 nan 0.000 0.468 251 R N 2.242 122.593 120.500 -0.249 0.000 2.514 251 R HA 0.647 4.988 4.340 0.000 0.000 0.301 251 R C -2.141 173.952 176.300 -0.344 0.000 0.962 251 R CA -0.436 55.558 56.100 -0.175 0.000 0.882 251 R CB 0.704 30.963 30.300 -0.069 0.000 1.143 251 R HN 0.557 nan 8.270 nan 0.000 0.452 252 F N 2.821 122.864 119.950 0.155 0.000 2.547 252 F HA 0.466 4.993 4.527 0.000 0.000 0.316 252 F C -0.027 175.822 175.800 0.081 0.000 1.121 252 F CA -0.988 57.101 58.000 0.148 0.000 0.911 252 F CB 1.815 40.929 39.000 0.189 0.000 1.179 252 F HN 0.248 nan 8.300 nan 0.000 0.443 253 R N 3.160 123.807 120.500 0.245 0.000 2.369 253 R HA 0.384 4.724 4.340 0.000 0.000 0.310 253 R C -1.056 175.297 176.300 0.089 0.000 1.141 253 R CA -0.495 55.677 56.100 0.121 0.000 1.116 253 R CB 0.472 30.817 30.300 0.075 0.000 1.135 253 R HN 0.353 nan 8.270 nan 0.000 0.529 254 V N 5.171 125.133 119.914 0.080 0.000 2.455 254 V HA 0.319 4.439 4.120 0.000 0.000 0.273 254 V C 0.781 176.832 176.094 -0.071 0.000 1.045 254 V CA -0.192 62.117 62.300 0.015 0.000 0.976 254 V CB 0.700 32.562 31.823 0.065 0.000 0.993 254 V HN 0.489 nan 8.190 nan 0.000 0.475 255 I N 4.310 124.771 120.570 -0.181 0.000 2.447 255 I HA 0.358 4.528 4.170 0.000 0.000 0.287 255 I C -0.156 175.713 176.117 -0.413 0.000 1.023 255 I CA -0.536 60.548 61.300 -0.361 0.000 1.083 255 I CB 1.890 39.602 38.000 -0.480 0.000 1.245 255 I HN 0.486 nan 8.210 nan 0.000 0.434 256 N N 5.413 123.869 118.700 -0.407 0.000 2.439 256 N HA 0.319 5.059 4.740 0.000 0.000 0.243 256 N C 0.041 175.261 175.510 -0.483 0.000 1.088 256 N CA -0.084 52.805 53.050 -0.267 0.000 0.940 256 N CB 1.529 39.986 38.487 -0.051 0.000 1.180 256 N HN 0.760 nan 8.380 nan 0.000 0.505 257 A N 2.473 125.049 122.820 -0.408 0.000 2.610 257 A HA 0.272 4.592 4.320 0.000 0.000 0.286 257 A C 0.164 177.758 177.584 0.017 0.000 1.306 257 A CA -0.431 51.371 52.037 -0.392 0.000 0.942 257 A CB -0.071 18.756 19.000 -0.289 0.000 1.112 257 A HN 0.477 nan 8.150 nan 0.000 0.527 258 S N 0.215 115.963 115.700 0.081 0.000 2.585 258 S HA 0.196 4.666 4.470 0.000 0.000 0.277 258 S C 0.957 175.681 174.600 0.206 0.000 1.241 258 S CA -0.610 57.705 58.200 0.192 0.000 1.041 258 S CB 1.103 64.449 63.200 0.244 0.000 0.987 258 S HN 0.528 nan 8.310 nan 0.000 0.512 259 N N 1.686 120.536 118.700 0.250 0.000 2.043 259 N HA -0.085 4.655 4.740 0.000 0.000 0.193 259 N C 1.404 177.014 175.510 0.166 0.000 1.037 259 N CA 1.831 55.010 53.050 0.215 0.000 0.851 259 N CB -0.147 38.486 38.487 0.242 0.000 1.027 259 N HN 0.575 nan 8.380 nan 0.000 0.422 260 T N -1.100 113.548 114.554 0.157 0.000 3.174 260 T HA 0.142 4.493 4.350 0.000 0.000 0.252 260 T C 0.531 175.219 174.700 -0.020 0.000 0.984 260 T CA -0.509 61.618 62.100 0.045 0.000 1.113 260 T CB 0.482 69.366 68.868 0.026 0.000 1.088 260 T HN 0.051 nan 8.240 nan 0.000 0.442 261 R N 2.502 122.967 120.500 -0.059 0.000 2.500 261 R HA 0.034 4.374 4.340 0.000 0.000 0.281 261 R C -0.945 175.141 176.300 -0.356 0.000 0.953 261 R CA 0.854 56.806 56.100 -0.247 0.000 1.108 261 R CB 0.071 30.156 30.300 -0.358 0.000 0.901 261 R HN 0.139 nan 8.270 nan 0.000 0.410 262 T N 4.416 118.748 114.554 -0.369 0.000 2.824 262 T HA 0.372 4.723 4.350 0.000 0.000 0.280 262 T C -1.223 173.216 174.700 -0.436 0.000 0.995 262 T CA -0.310 61.627 62.100 -0.272 0.000 1.009 262 T CB 0.572 69.382 68.868 -0.097 0.000 0.955 262 T HN 0.368 nan 8.240 nan 0.000 0.452 263 Y N 1.770 122.032 120.300 -0.064 0.000 2.487 263 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 263 Y C 0.608 176.410 175.900 -0.163 0.000 1.076 263 Y CA -1.145 56.889 58.100 -0.109 0.000 1.115 263 Y CB 1.340 39.714 38.460 -0.142 0.000 1.235 263 Y HN 0.552 nan 8.280 nan 0.000 0.468 264 N N 2.203 120.890 118.700 -0.021 0.000 2.664 264 N HA 0.388 5.128 4.740 0.000 0.000 0.257 264 N C -1.819 173.578 175.510 -0.188 0.000 1.108 264 N CA -0.207 52.766 53.050 -0.129 0.000 0.822 264 N CB 0.435 38.883 38.487 -0.064 0.000 1.199 264 N HN 0.524 nan 8.380 nan 0.000 0.529 265 L N 1.540 122.493 121.223 -0.449 0.000 2.418 265 L HA 0.627 4.967 4.340 0.000 0.000 0.265 265 L C 0.366 177.166 176.870 -0.118 0.000 1.143 265 L CA -0.442 54.155 54.840 -0.406 0.000 0.809 265 L CB 1.094 42.675 42.059 -0.797 0.000 1.124 265 L HN 0.594 nan 8.230 nan 0.000 0.456 266 S N 1.290 117.069 115.700 0.132 0.000 2.615 266 S HA 0.613 5.083 4.470 0.000 0.000 0.268 266 S C -1.232 173.423 174.600 0.091 0.000 1.146 266 S CA -1.081 57.237 58.200 0.196 0.000 0.818 266 S CB 1.170 64.398 63.200 0.047 0.000 1.111 266 S HN 0.418 nan 8.310 nan 0.000 0.465 267 L N 2.112 123.259 121.223 -0.127 0.000 2.296 267 L HA 0.450 4.790 4.340 0.000 0.000 0.286 267 L C 0.782 177.584 176.870 -0.114 0.000 1.023 267 L CA -0.819 53.944 54.840 -0.127 0.000 0.812 267 L CB 1.393 43.276 42.059 -0.293 0.000 1.223 267 L HN 0.985 nan 8.230 nan 0.000 0.421 268 D N 1.363 121.718 120.400 -0.074 0.000 2.378 268 D HA -0.184 4.456 4.640 0.000 0.000 0.222 268 D C 0.856 177.098 176.300 -0.096 0.000 0.980 268 D CA 0.705 54.663 54.000 -0.070 0.000 0.907 268 D CB -0.108 40.664 40.800 -0.046 0.000 0.899 268 D HN 0.626 nan 8.370 nan 0.000 0.527 269 N N -0.197 118.412 118.700 -0.152 0.000 2.268 269 N HA 0.077 4.817 4.740 0.000 0.000 0.204 269 N C 1.526 176.929 175.510 -0.178 0.000 1.124 269 N CA 0.604 53.542 53.050 -0.186 0.000 0.838 269 N CB -0.045 38.248 38.487 -0.323 0.000 0.994 269 N HN 0.252 nan 8.380 nan 0.000 0.489 270 G N -0.705 108.003 108.800 -0.154 0.000 2.189 270 G HA2 -0.247 3.714 3.960 0.000 0.000 0.267 270 G HA3 -0.247 3.714 3.960 0.000 0.000 0.267 270 G C 0.506 175.318 174.900 -0.146 0.000 0.975 270 G CA 0.287 45.313 45.100 -0.123 0.000 0.644 270 G HN 0.785 nan 8.290 nan 0.000 0.537 271 G N -0.606 108.058 108.800 -0.226 0.000 2.664 271 G HA2 0.432 4.392 3.960 0.000 0.000 0.242 271 G HA3 0.432 4.392 3.960 0.000 0.000 0.242 271 G C -0.255 174.474 174.900 -0.285 0.000 1.225 271 G CA 0.291 45.280 45.100 -0.184 0.000 0.849 271 G HN 0.256 nan 8.290 nan 0.000 0.581 272 D N -0.805 119.470 120.400 -0.207 0.000 2.326 272 D HA 0.517 5.157 4.640 0.000 0.000 0.251 272 D C -0.435 175.704 176.300 -0.269 0.000 1.023 272 D CA 0.016 53.880 54.000 -0.227 0.000 0.966 272 D CB 1.392 42.158 40.800 -0.057 0.000 1.156 272 D HN 0.072 nan 8.370 nan 0.000 0.494 273 F N 0.161 120.156 119.950 0.075 0.000 2.470 273 F HA 0.475 5.002 4.527 0.000 0.000 0.329 273 F C 0.538 176.374 175.800 0.060 0.000 1.072 273 F CA -0.815 57.242 58.000 0.095 0.000 0.989 273 F CB 1.085 40.218 39.000 0.223 0.000 1.193 273 F HN 0.011 nan 8.300 nan 0.000 0.481 274 I N 2.175 122.890 120.570 0.243 0.000 2.464 274 I HA 0.187 4.358 4.170 0.000 0.000 0.277 274 I C -0.504 175.658 176.117 0.074 0.000 1.040 274 I CA -0.581 60.787 61.300 0.114 0.000 1.153 274 I CB 1.276 39.308 38.000 0.053 0.000 1.274 274 I HN 0.562 nan 8.210 nan 0.000 0.469 275 Q N 6.385 126.207 119.800 0.038 0.000 2.286 275 Q HA 0.196 4.536 4.340 0.000 0.000 0.267 275 Q C 0.691 176.638 176.000 -0.089 0.000 1.028 275 Q CA 0.137 55.899 55.803 -0.068 0.000 0.901 275 Q CB 0.954 29.602 28.738 -0.150 0.000 1.183 275 Q HN 0.857 nan 8.270 nan 0.000 0.392 276 I N 0.522 121.034 120.570 -0.096 0.000 4.181 276 I HA 0.555 4.725 4.170 0.000 0.000 0.331 276 I C 0.511 176.560 176.117 -0.113 0.000 1.312 276 I CA -0.274 60.975 61.300 -0.085 0.000 1.146 276 I CB 0.989 38.961 38.000 -0.046 0.000 1.074 276 I HN 0.495 nan 8.210 nan 0.000 0.402 277 G N 0.821 109.521 108.800 -0.166 0.000 2.698 277 G HA2 0.602 4.563 3.960 0.000 0.000 0.293 277 G HA3 0.602 4.563 3.960 0.000 0.000 0.293 277 G C -1.128 173.600 174.900 -0.287 0.000 1.437 277 G CA -0.026 44.970 45.100 -0.174 0.000 0.852 277 G HN 0.266 nan 8.290 nan 0.000 0.499 278 S N -0.589 114.973 115.700 -0.230 0.000 2.823 278 S HA 0.520 4.990 4.470 0.000 0.000 0.316 278 S C 0.492 175.013 174.600 -0.131 0.000 1.116 278 S CA -0.428 57.611 58.200 -0.269 0.000 0.911 278 S CB 1.619 64.670 63.200 -0.248 0.000 1.276 278 S HN 0.418 nan 8.310 nan 0.000 0.565 279 D N 1.312 121.653 120.400 -0.099 0.000 2.149 279 D HA -0.094 4.546 4.640 0.000 0.000 0.194 279 D C 1.738 178.027 176.300 -0.019 0.000 1.001 279 D CA 1.942 55.918 54.000 -0.040 0.000 0.849 279 D CB -0.946 39.842 40.800 -0.020 0.000 0.939 279 D HN 0.775 nan 8.370 nan 0.000 0.449 280 G N -0.692 108.104 108.800 -0.008 0.000 2.985 280 G HA2 0.389 4.350 3.960 0.000 0.000 0.209 280 G HA3 0.389 4.350 3.960 0.000 0.000 0.209 280 G C 0.781 175.695 174.900 0.022 0.000 1.165 280 G CA 0.555 45.667 45.100 0.020 0.000 0.776 280 G HN 0.666 nan 8.290 nan 0.000 0.541 281 G N -0.623 108.185 108.800 0.013 0.000 2.318 281 G HA2 -0.085 3.875 3.960 0.000 0.000 0.367 281 G HA3 -0.085 3.875 3.960 0.000 0.000 0.367 281 G C -0.439 174.464 174.900 0.005 0.000 1.260 281 G CA -0.887 44.218 45.100 0.008 0.000 1.055 281 G HN 0.401 nan 8.290 nan 0.000 0.484 282 L N 0.884 122.111 121.223 0.006 0.000 2.540 282 L HA 0.220 4.561 4.340 0.000 0.000 0.276 282 L C 1.180 178.031 176.870 -0.032 0.000 1.212 282 L CA -0.080 54.748 54.840 -0.019 0.000 0.893 282 L CB 0.055 42.109 42.059 -0.009 0.000 1.138 282 L HN 0.412 nan 8.230 nan 0.000 0.491 283 L N 5.805 126.973 121.223 -0.093 0.000 2.466 283 L HA 0.146 4.486 4.340 0.000 0.000 0.257 283 L C -0.990 175.773 176.870 -0.179 0.000 1.189 283 L CA -1.381 53.370 54.840 -0.147 0.000 0.813 283 L CB 0.425 42.384 42.059 -0.167 0.000 1.118 283 L HN 0.484 nan 8.230 nan 0.000 0.471 284 P HA -0.090 nan 4.420 nan 0.000 0.217 284 P C -0.009 177.105 177.300 -0.311 0.000 1.151 284 P CA 1.377 64.193 63.100 -0.473 0.000 0.828 284 P CB 0.388 31.390 31.700 -1.163 0.000 0.788 285 R N -0.005 120.351 120.500 -0.241 0.000 2.686 285 R HA 0.342 4.683 4.340 0.000 0.000 0.283 285 R C 0.209 176.451 176.300 -0.097 0.000 0.978 285 R CA -0.550 55.485 56.100 -0.108 0.000 0.897 285 R CB 1.699 31.978 30.300 -0.036 0.000 1.192 285 R HN 0.095 nan 8.270 nan 0.000 0.457 286 S N 0.254 115.902 115.700 -0.087 0.000 2.573 286 S HA 0.342 4.812 4.470 0.000 0.000 0.277 286 S C 0.308 174.876 174.600 -0.053 0.000 1.346 286 S CA -0.591 57.565 58.200 -0.073 0.000 1.034 286 S CB 0.833 63.992 63.200 -0.068 0.000 0.879 286 S HN 0.288 nan 8.310 nan 0.000 0.528 287 V N 2.254 122.147 119.914 -0.035 0.000 2.525 287 V HA 0.437 4.557 4.120 0.000 0.000 0.299 287 V C 0.042 176.157 176.094 0.035 0.000 1.034 287 V CA -0.933 61.365 62.300 -0.003 0.000 0.863 287 V CB 1.540 33.362 31.823 -0.002 0.000 0.999 287 V HN 0.998 nan 8.190 nan 0.000 0.423 288 K N 5.200 125.624 120.400 0.040 0.000 2.339 288 K HA 0.614 4.934 4.320 0.000 0.000 0.286 288 K C -1.301 175.362 176.600 0.105 0.000 1.050 288 K CA -0.229 56.096 56.287 0.063 0.000 0.956 288 K CB 0.493 33.013 32.500 0.033 0.000 0.990 288 K HN 0.640 nan 8.250 nan 0.000 0.475 289 L N 3.625 124.952 121.223 0.173 0.000 2.388 289 L HA 0.281 4.621 4.340 0.000 0.000 0.264 289 L C 0.515 177.528 176.870 0.238 0.000 0.998 289 L CA -0.800 54.185 54.840 0.242 0.000 0.817 289 L CB 1.804 44.085 42.059 0.370 0.000 1.338 289 L HN 0.681 nan 8.230 nan 0.000 0.414 290 N N 0.015 118.826 118.700 0.184 0.000 2.356 290 N HA 0.027 4.768 4.740 0.000 0.000 0.178 290 N C -0.195 175.421 175.510 0.177 0.000 1.075 290 N CA 0.510 53.612 53.050 0.087 0.000 0.889 290 N CB 0.658 39.170 38.487 0.043 0.000 0.999 290 N HN 0.716 nan 8.380 nan 0.000 0.464 291 S N -1.330 114.560 115.700 0.316 0.000 2.615 291 S HA 0.580 5.050 4.470 0.000 0.000 0.268 291 S C -1.386 173.416 174.600 0.337 0.000 1.146 291 S CA -0.997 57.379 58.200 0.294 0.000 0.818 291 S CB 0.797 64.063 63.200 0.109 0.000 1.111 291 S HN 0.248 nan 8.310 nan 0.000 0.465 292 F N -1.501 118.462 119.950 0.021 0.000 2.688 292 F HA 0.816 5.344 4.527 0.001 0.000 0.308 292 F C -0.666 175.023 175.800 -0.184 0.000 1.117 292 F CA -0.811 57.125 58.000 -0.106 0.000 0.976 292 F CB 1.175 40.011 39.000 -0.275 0.000 1.291 292 F HN 0.716 nan 8.300 nan 0.000 0.439 293 S N 1.853 117.601 115.700 0.080 0.000 2.586 293 S HA 0.761 5.231 4.470 0.000 0.000 0.274 293 S C -1.170 173.463 174.600 0.055 0.000 1.281 293 S CA -0.415 57.803 58.200 0.031 0.000 1.035 293 S CB 1.135 64.401 63.200 0.110 0.000 0.962 293 S HN 0.844 nan 8.310 nan 0.000 0.512 294 L N 4.412 125.658 121.223 0.038 0.000 2.573 294 L HA 0.674 5.014 4.340 0.000 0.000 0.260 294 L C -0.134 176.799 176.870 0.106 0.000 0.997 294 L CA 0.018 54.908 54.840 0.083 0.000 0.890 294 L CB 0.921 43.015 42.059 0.059 0.000 1.179 294 L HN 0.779 nan 8.230 nan 0.000 0.439 295 A N 5.202 128.085 122.820 0.106 0.000 2.272 295 A HA 0.829 5.149 4.320 0.000 0.000 0.275 295 A C -2.504 175.124 177.584 0.073 0.000 1.096 295 A CA -1.486 50.603 52.037 0.087 0.000 0.822 295 A CB -0.226 18.844 19.000 0.117 0.000 1.088 295 A HN 0.554 nan 8.150 nan 0.000 0.495 296 P HA 0.197 nan 4.420 nan 0.000 0.263 296 P C 0.576 177.853 177.300 -0.037 0.000 1.175 296 P CA 2.194 65.332 63.100 0.062 0.000 0.761 296 P CB 0.749 32.552 31.700 0.171 0.000 0.794 297 A N 2.150 124.843 122.820 -0.211 0.000 3.829 297 A HA -0.268 4.052 4.320 0.000 0.000 0.264 297 A C 0.607 178.023 177.584 -0.281 0.000 0.998 297 A CA 0.987 52.826 52.037 -0.331 0.000 1.270 297 A CB -2.391 16.200 19.000 -0.682 0.000 1.063 297 A HN 0.577 nan 8.150 nan 0.000 0.879 298 E N -0.555 119.565 120.200 -0.134 0.000 2.390 298 E HA 0.500 4.850 4.350 0.000 0.000 0.261 298 E C 0.069 176.620 176.600 -0.082 0.000 1.076 298 E CA -0.222 56.160 56.400 -0.030 0.000 0.905 298 E CB 0.344 30.105 29.700 0.102 0.000 0.984 298 E HN 0.442 nan 8.360 nan 0.000 0.427 299 R N 1.427 121.921 120.500 -0.010 0.000 2.628 299 R HA 0.365 4.705 4.340 0.000 0.000 0.288 299 R C -1.471 174.884 176.300 0.092 0.000 0.980 299 R CA -0.501 55.590 56.100 -0.015 0.000 0.891 299 R CB 1.212 31.460 30.300 -0.086 0.000 1.188 299 R HN 0.482 nan 8.270 nan 0.000 0.450 300 Y N 0.605 120.817 120.300 -0.147 0.000 2.350 300 Y HA 0.264 4.814 4.550 0.001 0.000 0.338 300 Y C -0.398 175.401 175.900 -0.167 0.000 0.961 300 Y CA -0.746 57.210 58.100 -0.239 0.000 1.100 300 Y CB 2.013 40.168 38.460 -0.509 0.000 1.179 300 Y HN 0.449 nan 8.280 nan 0.000 0.454 301 D N 6.065 126.401 120.400 -0.106 0.000 2.373 301 D HA 0.320 4.960 4.640 0.000 0.000 0.227 301 D C -0.771 175.507 176.300 -0.035 0.000 1.091 301 D CA -0.023 53.954 54.000 -0.038 0.000 0.840 301 D CB 0.485 41.251 40.800 -0.057 0.000 1.060 301 D HN 0.591 nan 8.370 nan 0.000 0.502 302 I N -0.086 120.517 120.570 0.056 0.000 3.002 302 I HA 0.608 4.778 4.170 0.000 0.000 0.310 302 I C -0.877 175.336 176.117 0.160 0.000 1.087 302 I CA -1.116 60.239 61.300 0.092 0.000 1.017 302 I CB 2.386 40.452 38.000 0.110 0.000 1.226 302 I HN 0.079 nan 8.210 nan 0.000 0.443 303 I N 3.598 124.257 120.570 0.149 0.000 2.465 303 I HA 0.485 4.655 4.170 0.000 0.000 0.291 303 I C -0.853 175.357 176.117 0.155 0.000 1.014 303 I CA -0.633 60.740 61.300 0.122 0.000 1.093 303 I CB 2.309 40.335 38.000 0.044 0.000 1.267 303 I HN 0.446 nan 8.210 nan 0.000 0.431 304 I N 4.788 125.430 120.570 0.120 0.000 2.418 304 I HA 0.241 4.411 4.170 0.000 0.000 0.287 304 I C -0.770 175.166 176.117 -0.303 0.000 1.008 304 I CA -0.555 60.680 61.300 -0.110 0.000 1.104 304 I CB 1.912 39.751 38.000 -0.268 0.000 1.264 304 I HN 0.444 nan 8.210 nan 0.000 0.438 305 D N 5.905 126.149 120.400 -0.261 0.000 2.380 305 D HA 0.221 4.862 4.640 0.000 0.000 0.230 305 D C 0.194 176.382 176.300 -0.187 0.000 1.154 305 D CA -0.046 53.854 54.000 -0.166 0.000 0.859 305 D CB 0.760 41.501 40.800 -0.099 0.000 1.045 305 D HN 0.269 nan 8.370 nan 0.000 0.495 306 F N 1.143 121.152 119.950 0.098 0.000 2.727 306 F HA 0.019 4.546 4.527 0.001 0.000 0.302 306 F C 2.386 178.183 175.800 -0.004 0.000 1.097 306 F CA -0.019 58.064 58.000 0.138 0.000 1.330 306 F CB -0.059 39.000 39.000 0.098 0.000 1.084 306 F HN 0.269 nan 8.300 nan 0.000 0.578 307 T N 0.271 114.868 114.554 0.071 0.000 2.680 307 T HA -0.300 4.050 4.350 0.000 0.000 0.268 307 T C 2.032 176.659 174.700 -0.122 0.000 1.033 307 T CA 1.748 63.834 62.100 -0.023 0.000 1.152 307 T CB -0.401 68.428 68.868 -0.065 0.000 0.859 307 T HN 0.316 nan 8.240 nan 0.000 0.452 308 A N -0.368 122.241 122.820 -0.351 0.000 2.379 308 A HA 0.345 4.665 4.320 0.000 0.000 0.236 308 A C 0.388 177.705 177.584 -0.445 0.000 1.272 308 A CA -0.211 51.567 52.037 -0.432 0.000 0.886 308 A CB -0.162 18.523 19.000 -0.525 0.000 0.962 308 A HN 0.573 nan 8.150 nan 0.000 0.504 309 Y N -0.079 120.264 120.300 0.072 0.000 2.716 309 Y HA 0.283 4.833 4.550 0.001 0.000 0.260 309 Y C 0.493 176.430 175.900 0.062 0.000 1.141 309 Y CA -1.531 56.614 58.100 0.075 0.000 1.168 309 Y CB -0.461 38.073 38.460 0.124 0.000 1.189 309 Y HN 0.443 nan 8.280 nan 0.000 0.549 310 E N 0.804 121.085 120.200 0.135 0.000 2.608 310 E HA 0.217 4.568 4.350 0.000 0.000 0.259 310 E C 1.352 177.997 176.600 0.075 0.000 0.951 310 E CA 1.513 57.966 56.400 0.088 0.000 0.945 310 E CB 0.085 29.814 29.700 0.048 0.000 0.916 310 E HN 0.702 nan 8.360 nan 0.000 0.477 311 G N 3.604 112.435 108.800 0.052 0.000 2.253 311 G HA2 -0.305 3.656 3.960 0.000 0.000 0.251 311 G HA3 -0.305 3.656 3.960 0.000 0.000 0.251 311 G C 0.016 174.933 174.900 0.028 0.000 0.998 311 G CA 0.334 45.453 45.100 0.031 0.000 0.621 311 G HN 0.604 nan 8.290 nan 0.000 0.524 312 E N 0.617 120.852 120.200 0.057 0.000 2.349 312 E HA 0.552 4.902 4.350 0.000 0.000 0.265 312 E C -0.368 176.233 176.600 0.002 0.000 1.064 312 E CA -0.030 56.393 56.400 0.038 0.000 0.886 312 E CB 1.106 30.849 29.700 0.071 0.000 1.036 312 E HN 0.109 nan 8.360 nan 0.000 0.413 313 S N 2.014 117.698 115.700 -0.027 0.000 2.438 313 S HA 0.385 4.856 4.470 0.000 0.000 0.316 313 S C -0.358 174.203 174.600 -0.064 0.000 1.084 313 S CA -0.532 57.631 58.200 -0.061 0.000 1.107 313 S CB 0.158 63.307 63.200 -0.085 0.000 0.981 313 S HN 0.285 nan 8.310 nan 0.000 0.466 314 I N 4.024 124.577 120.570 -0.029 0.000 2.404 314 I HA 0.477 4.647 4.170 0.000 0.000 0.293 314 I C -0.451 175.641 176.117 -0.042 0.000 0.992 314 I CA -0.676 60.618 61.300 -0.009 0.000 1.149 314 I CB 1.561 39.611 38.000 0.082 0.000 1.315 314 I HN 0.402 nan 8.210 nan 0.000 0.446 315 I N 5.973 126.491 120.570 -0.087 0.000 2.353 315 I HA 0.195 4.366 4.170 0.000 0.000 0.293 315 I C -0.419 175.676 176.117 -0.035 0.000 0.992 315 I CA -0.803 60.411 61.300 -0.143 0.000 1.268 315 I CB 1.757 39.703 38.000 -0.089 0.000 1.387 315 I HN 0.344 nan 8.210 nan 0.000 0.478 316 L N 7.580 128.759 121.223 -0.075 0.000 2.312 316 L HA 0.487 4.827 4.340 0.000 0.000 0.287 316 L C 0.242 177.119 176.870 0.011 0.000 1.091 316 L CA 0.176 55.027 54.840 0.017 0.000 0.846 316 L CB 0.097 42.103 42.059 -0.087 0.000 1.219 316 L HN 0.667 nan 8.230 nan 0.000 0.439 317 A N 4.345 127.185 122.820 0.033 0.000 2.282 317 A HA 0.684 5.004 4.320 0.000 0.000 0.319 317 A C -0.520 177.075 177.584 0.018 0.000 1.121 317 A CA -0.649 51.405 52.037 0.028 0.000 0.836 317 A CB 0.687 19.696 19.000 0.015 0.000 1.146 317 A HN 0.734 nan 8.150 nan 0.000 0.494 318 N N -0.869 117.854 118.700 0.039 0.000 2.296 318 N HA 0.384 5.124 4.740 0.000 0.000 0.294 318 N C 0.220 175.746 175.510 0.027 0.000 1.033 318 N CA 0.145 53.224 53.050 0.049 0.000 0.839 318 N CB 1.939 40.517 38.487 0.153 0.000 1.395 318 N HN 0.457 nan 8.380 nan 0.000 0.479 319 S N 1.647 117.348 115.700 0.002 0.000 2.526 319 S HA 0.381 4.851 4.470 0.000 0.000 0.220 319 S C 0.595 175.183 174.600 -0.019 0.000 1.017 319 S CA -0.207 57.987 58.200 -0.010 0.000 0.930 319 S CB 0.057 63.248 63.200 -0.015 0.000 0.856 319 S HN 0.666 nan 8.310 nan 0.000 0.497 320 A N 1.541 124.345 122.820 -0.027 0.000 2.409 320 A HA 0.676 4.997 4.320 0.000 0.000 0.262 320 A C 0.733 178.279 177.584 -0.064 0.000 1.113 320 A CA -0.014 51.993 52.037 -0.050 0.000 0.790 320 A CB -0.125 18.833 19.000 -0.071 0.000 1.046 320 A HN 0.559 nan 8.150 nan 0.000 0.496 321 G N -0.677 108.085 108.800 -0.062 0.000 2.477 321 G HA2 0.457 4.417 3.960 0.000 0.000 0.304 321 G HA3 0.457 4.417 3.960 0.000 0.000 0.304 321 G C -0.651 174.193 174.900 -0.092 0.000 1.175 321 G CA -0.222 44.839 45.100 -0.066 0.000 0.907 321 G HN 1.153 nan 8.290 nan 0.000 0.509 322 c N 0.544 119.086 118.600 -0.097 0.000 2.547 322 c HA 0.639 5.209 4.570 0.000 0.000 0.327 322 c C 1.021 175.047 174.090 -0.106 0.000 1.076 322 c CA 0.430 56.688 56.329 -0.118 0.000 1.390 322 c CB -0.481 41.933 42.510 -0.160 0.000 1.918 322 c HN 2.008 nan 8.230 nan 0.000 0.438 323 G N 4.001 112.751 108.800 -0.084 0.000 2.179 323 G HA2 0.294 4.254 3.960 0.000 0.000 0.257 323 G HA3 0.294 4.254 3.960 0.000 0.000 0.257 323 G C 0.646 175.508 174.900 -0.063 0.000 1.010 323 G CA 0.627 45.683 45.100 -0.074 0.000 0.736 323 G HN 2.416 nan 8.290 nan 0.000 0.513 324 G N -1.554 107.212 108.800 -0.057 0.000 2.356 324 G HA2 0.454 4.414 3.960 0.000 0.000 0.300 324 G HA3 0.454 4.414 3.960 0.000 0.000 0.300 324 G C -0.904 173.970 174.900 -0.045 0.000 1.331 324 G CA -0.069 45.003 45.100 -0.047 0.000 0.905 324 G HN 0.333 nan 8.290 nan 0.000 0.587 325 D N -0.234 120.143 120.400 -0.037 0.000 2.361 325 D HA 0.367 5.007 4.640 0.000 0.000 0.239 325 D C 1.307 177.588 176.300 -0.032 0.000 1.200 325 D CA 0.372 54.352 54.000 -0.033 0.000 0.915 325 D CB 1.579 42.362 40.800 -0.029 0.000 1.170 325 D HN 0.860 nan 8.370 nan 0.000 0.444 326 V N -0.067 119.831 119.914 -0.027 0.000 2.811 326 V HA 0.171 4.292 4.120 0.000 0.000 0.302 326 V C 0.433 176.515 176.094 -0.020 0.000 1.063 326 V CA -0.808 61.481 62.300 -0.017 0.000 1.088 326 V CB 0.993 32.812 31.823 -0.007 0.000 0.982 326 V HN 0.385 nan 8.190 nan 0.000 0.485 327 N N 4.416 123.107 118.700 -0.015 0.000 2.414 327 N HA 0.357 5.097 4.740 0.000 0.000 0.256 327 N C -1.829 173.651 175.510 -0.049 0.000 1.029 327 N CA -2.102 50.929 53.050 -0.030 0.000 0.948 327 N CB 1.683 40.156 38.487 -0.024 0.000 1.102 327 N HN 0.400 nan 8.380 nan 0.000 0.496 328 P HA -0.137 nan 4.420 nan 0.000 0.217 328 P C 0.228 177.451 177.300 -0.128 0.000 1.151 328 P CA 1.492 64.547 63.100 -0.075 0.000 0.849 328 P CB 0.362 32.024 31.700 -0.063 0.000 0.787 329 E N -1.727 118.382 120.200 -0.152 0.000 2.474 329 E HA -0.003 4.347 4.350 0.000 0.000 0.194 329 E C 1.267 177.631 176.600 -0.395 0.000 1.041 329 E CA 0.956 57.208 56.400 -0.247 0.000 0.874 329 E CB 0.037 29.622 29.700 -0.193 0.000 0.914 329 E HN 0.445 nan 8.360 nan 0.000 0.498 330 T N -1.094 113.303 114.554 -0.262 0.000 2.614 330 T HA -0.067 4.284 4.350 0.000 0.000 0.163 330 T C 1.305 176.055 174.700 0.082 0.000 0.806 330 T CA 0.130 62.108 62.100 -0.203 0.000 1.020 330 T CB -0.608 68.326 68.868 0.110 0.000 2.539 330 T HN -0.041 nan 8.240 nan 0.000 0.380 331 D N 1.969 122.516 120.400 0.246 0.000 2.403 331 D HA 0.097 4.737 4.640 0.000 0.000 0.227 331 D C 1.580 177.990 176.300 0.183 0.000 0.995 331 D CA 0.780 54.951 54.000 0.285 0.000 0.928 331 D CB -0.443 40.465 40.800 0.179 0.000 0.887 331 D HN 0.609 nan 8.370 nan 0.000 0.529 332 A N -0.189 122.677 122.820 0.077 0.000 2.251 332 A HA 0.034 4.354 4.320 0.000 0.000 0.209 332 A C 0.639 178.256 177.584 0.055 0.000 1.187 332 A CA -0.224 51.839 52.037 0.043 0.000 0.823 332 A CB -0.064 18.929 19.000 -0.011 0.000 0.846 332 A HN 0.124 nan 8.150 nan 0.000 0.486 333 N N -0.129 118.617 118.700 0.077 0.000 2.321 333 N HA 0.442 5.183 4.740 0.000 0.000 0.299 333 N C -0.081 175.638 175.510 0.348 0.000 1.048 333 N CA -0.529 52.587 53.050 0.110 0.000 0.836 333 N CB 1.930 40.324 38.487 -0.156 0.000 1.269 333 N HN -0.047 nan 8.380 nan 0.000 0.486 334 I N 0.169 120.901 120.570 0.270 0.000 3.393 334 I HA 0.251 4.421 4.170 0.000 0.000 0.250 334 I C 0.922 177.179 176.117 0.234 0.000 1.122 334 I CA 0.941 62.360 61.300 0.199 0.000 1.484 334 I CB -0.287 37.686 38.000 -0.046 0.000 1.468 334 I HN 0.606 nan 8.210 nan 0.000 0.461 335 M N -0.314 119.323 119.600 0.062 0.000 3.008 335 M HA 0.501 4.982 4.480 0.000 0.000 0.271 335 M C -1.260 174.767 176.300 -0.455 0.000 1.265 335 M CA -0.740 54.514 55.300 -0.076 0.000 0.817 335 M CB 3.113 35.533 32.600 -0.300 0.000 1.638 335 M HN -0.015 nan 8.290 nan 0.000 0.479 336 Q N 1.180 120.570 119.800 -0.683 0.000 2.304 336 Q HA 0.571 4.911 4.340 0.000 0.000 0.270 336 Q C -2.304 173.370 176.000 -0.542 0.000 1.035 336 Q CA -0.521 54.786 55.803 -0.827 0.000 0.781 336 Q CB 2.081 29.980 28.738 -1.397 0.000 1.261 336 Q HN 0.676 nan 8.270 nan 0.000 0.444 337 F N 2.114 121.929 119.950 -0.224 0.000 2.394 337 F HA 0.497 5.025 4.527 0.001 0.000 0.340 337 F C 0.302 175.972 175.800 -0.217 0.000 1.105 337 F CA -0.465 57.409 58.000 -0.209 0.000 1.124 337 F CB 1.286 40.181 39.000 -0.175 0.000 1.145 337 F HN 0.366 nan 8.300 nan 0.000 0.505 338 R N 2.098 122.588 120.500 -0.017 0.000 2.358 338 R HA 0.400 4.740 4.340 0.000 0.000 0.309 338 R C -1.155 175.079 176.300 -0.110 0.000 1.026 338 R CA -0.551 55.513 56.100 -0.061 0.000 0.909 338 R CB 1.503 31.774 30.300 -0.048 0.000 1.153 338 R HN 0.424 nan 8.270 nan 0.000 0.515 339 V N 2.716 122.560 119.914 -0.117 0.000 1.935 339 V HA 0.004 4.124 4.120 0.000 0.000 0.262 339 V C 1.234 177.311 176.094 -0.029 0.000 1.726 339 V CA 0.551 62.783 62.300 -0.113 0.000 1.656 339 V CB -0.519 31.294 31.823 -0.018 0.000 1.532 339 V HN 0.854 nan 8.190 nan 0.000 0.509 340 T N -2.121 112.418 114.554 -0.025 0.000 3.091 340 T HA 0.223 4.574 4.350 0.000 0.000 0.277 340 T C 0.399 175.112 174.700 0.021 0.000 0.996 340 T CA -0.377 61.723 62.100 0.000 0.000 0.897 340 T CB 0.170 69.032 68.868 -0.011 0.000 1.109 340 T HN 0.438 nan 8.240 nan 0.000 0.534 341 K N 2.615 123.037 120.400 0.036 0.000 2.201 341 K HA 0.467 4.787 4.320 0.000 0.000 0.278 341 K C -2.852 173.793 176.600 0.074 0.000 1.027 341 K CA -2.255 54.072 56.287 0.067 0.000 0.909 341 K CB 0.694 33.256 32.500 0.103 0.000 1.062 341 K HN 0.012 nan 8.250 nan 0.000 0.465 342 P HA -0.021 nan 4.420 nan 0.000 0.269 342 P C -0.762 176.582 177.300 0.073 0.000 1.209 342 P CA -0.097 63.037 63.100 0.057 0.000 0.776 342 P CB 0.450 32.177 31.700 0.045 0.000 0.876 343 L N 1.828 123.084 121.223 0.054 0.000 2.513 343 L HA 0.056 4.396 4.340 0.000 0.000 0.272 343 L C 1.590 178.493 176.870 0.054 0.000 1.187 343 L CA 0.038 54.905 54.840 0.045 0.000 0.895 343 L CB 0.208 42.271 42.059 0.007 0.000 1.147 343 L HN 0.483 nan 8.230 nan 0.000 0.483 344 A N 3.819 126.692 122.820 0.087 0.000 2.067 344 A HA 0.030 4.350 4.320 0.000 0.000 0.217 344 A C 0.693 178.309 177.584 0.053 0.000 1.156 344 A CA 0.835 52.927 52.037 0.093 0.000 0.683 344 A CB 0.008 19.105 19.000 0.162 0.000 0.808 344 A HN 0.816 nan 8.150 nan 0.000 0.455 345 Q N -1.496 118.316 119.800 0.019 0.000 2.907 345 Q HA 0.239 4.580 4.340 0.000 0.000 0.310 345 Q C -1.179 174.790 176.000 -0.052 0.000 0.861 345 Q CA -0.880 54.918 55.803 -0.009 0.000 0.769 345 Q CB 0.246 28.986 28.738 0.003 0.000 1.465 345 Q HN 0.129 nan 8.270 nan 0.000 0.449 346 K N 0.867 121.237 120.400 -0.050 0.000 2.436 346 K HA 0.005 4.325 4.320 0.000 0.000 0.275 346 K C -0.504 176.030 176.600 -0.110 0.000 0.999 346 K CA -0.028 56.219 56.287 -0.067 0.000 0.980 346 K CB 0.409 32.880 32.500 -0.048 0.000 0.919 346 K HN 0.560 nan 8.250 nan 0.000 0.484 347 D N 3.935 124.258 120.400 -0.128 0.000 2.359 347 D HA -0.005 4.635 4.640 0.000 0.000 0.250 347 D C 0.059 176.285 176.300 -0.123 0.000 1.264 347 D CA 0.171 54.066 54.000 -0.174 0.000 0.911 347 D CB 0.702 41.405 40.800 -0.162 0.000 1.056 347 D HN 0.487 nan 8.370 nan 0.000 0.499 348 E N 1.515 121.643 120.200 -0.119 0.000 2.474 348 E HA 0.006 4.356 4.350 0.000 0.000 0.195 348 E C 0.824 177.378 176.600 -0.077 0.000 1.039 348 E CA -0.055 56.297 56.400 -0.080 0.000 0.881 348 E CB 0.143 29.807 29.700 -0.060 0.000 0.970 348 E HN 0.484 nan 8.360 nan 0.000 0.486 349 S N 1.081 116.720 115.700 -0.103 0.000 2.596 349 S HA 0.302 4.773 4.470 0.000 0.000 0.260 349 S C 0.474 175.033 174.600 -0.068 0.000 1.336 349 S CA -0.459 57.690 58.200 -0.085 0.000 0.993 349 S CB 1.436 64.569 63.200 -0.111 0.000 0.923 349 S HN -0.051 nan 8.310 nan 0.000 0.567 350 R N 0.473 120.941 120.500 -0.053 0.000 2.867 350 R HA 0.444 4.784 4.340 0.000 0.000 0.268 350 R C -0.876 175.398 176.300 -0.042 0.000 1.014 350 R CA -0.829 55.244 56.100 -0.045 0.000 0.946 350 R CB 1.671 31.951 30.300 -0.034 0.000 1.208 350 R HN 0.943 nan 8.270 nan 0.000 0.477 351 K N 0.646 121.020 120.400 -0.044 0.000 2.877 351 K HA 0.325 4.645 4.320 0.000 0.000 0.176 351 K C -2.175 174.392 176.600 -0.055 0.000 1.075 351 K CA -1.296 54.965 56.287 -0.043 0.000 0.939 351 K CB 0.781 33.256 32.500 -0.041 0.000 1.237 351 K HN 0.254 nan 8.250 nan 0.000 0.607 352 P HA -0.001 nan 4.420 nan 0.000 0.269 352 P C -0.086 177.146 177.300 -0.114 0.000 1.215 352 P CA -0.245 62.813 63.100 -0.070 0.000 0.780 352 P CB 1.566 33.250 31.700 -0.027 0.000 0.898 353 K N 1.755 122.020 120.400 -0.224 0.000 2.128 353 K HA 0.005 4.325 4.320 0.000 0.000 0.202 353 K C 0.216 176.649 176.600 -0.277 0.000 1.050 353 K CA 0.977 57.073 56.287 -0.319 0.000 0.966 353 K CB -0.590 31.591 32.500 -0.533 0.000 0.759 353 K HN 0.380 nan 8.250 nan 0.000 0.454 354 Y N 1.836 122.127 120.300 -0.016 0.000 2.556 354 Y HA 0.196 4.747 4.550 0.000 0.000 0.352 354 Y C 0.867 176.747 175.900 -0.033 0.000 1.006 354 Y CA -0.359 57.729 58.100 -0.019 0.000 1.277 354 Y CB 0.226 38.688 38.460 0.003 0.000 1.136 354 Y HN -0.070 nan 8.280 nan 0.000 0.523 355 L N 1.767 123.032 121.223 0.070 0.000 2.262 355 L HA 0.483 4.823 4.340 0.000 0.000 0.197 355 L C 1.006 177.882 176.870 0.010 0.000 1.073 355 L CA 0.419 55.269 54.840 0.016 0.000 0.800 355 L CB 0.027 42.067 42.059 -0.032 0.000 0.987 355 L HN 0.578 nan 8.230 nan 0.000 0.470 356 A N -0.954 121.849 122.820 -0.028 0.000 2.602 356 A HA 0.507 4.827 4.320 0.000 0.000 0.290 356 A C -0.699 176.855 177.584 -0.050 0.000 1.114 356 A CA -0.346 51.680 52.037 -0.018 0.000 0.683 356 A CB 1.145 20.145 19.000 -0.001 0.000 1.281 356 A HN -0.049 nan 8.150 nan 0.000 0.416 357 S N -0.437 115.277 115.700 0.025 0.000 2.563 357 S HA 0.383 4.853 4.470 0.000 0.000 0.284 357 S C -0.460 174.179 174.600 0.065 0.000 1.331 357 S CA 0.172 58.424 58.200 0.086 0.000 1.047 357 S CB -0.264 63.004 63.200 0.113 0.000 0.859 357 S HN 0.430 nan 8.310 nan 0.000 0.514 358 Y N 4.139 124.454 120.300 0.027 0.000 2.336 358 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 358 Y C -1.245 174.643 175.900 -0.020 0.000 1.211 358 Y CA -1.587 56.501 58.100 -0.020 0.000 1.346 358 Y CB 0.282 38.722 38.460 -0.033 0.000 1.271 358 Y HN 0.585 nan 8.280 nan 0.000 0.538 359 P HA -0.136 nan 4.420 nan 0.000 0.219 359 P C 1.288 178.559 177.300 -0.049 0.000 1.150 359 P CA 1.787 64.772 63.100 -0.192 0.000 0.814 359 P CB 0.187 31.253 31.700 -1.058 0.000 0.787 360 S N -1.364 114.330 115.700 -0.011 0.000 2.507 360 S HA -0.067 4.403 4.470 0.000 0.000 0.235 360 S C 1.825 176.462 174.600 0.062 0.000 0.988 360 S CA 0.620 58.827 58.200 0.013 0.000 0.944 360 S CB -1.595 61.601 63.200 -0.005 0.000 0.762 360 S HN -0.066 nan 8.310 nan 0.000 0.526 361 V N 1.525 121.502 119.914 0.106 0.000 2.490 361 V HA -0.122 3.999 4.120 0.000 0.000 0.250 361 V C 1.329 177.532 176.094 0.182 0.000 1.061 361 V CA 1.302 63.674 62.300 0.120 0.000 1.064 361 V CB -0.837 31.069 31.823 0.140 0.000 0.670 361 V HN 0.635 nan 8.190 nan 0.000 0.461 362 Q N 1.340 121.243 119.800 0.173 0.000 2.313 362 Q HA 0.149 4.489 4.340 0.000 0.000 0.266 362 Q C -0.159 175.935 176.000 0.157 0.000 0.989 362 Q CA -0.026 55.870 55.803 0.154 0.000 0.890 362 Q CB 0.398 29.221 28.738 0.141 0.000 1.200 362 Q HN 0.649 nan 8.270 nan 0.000 0.396 363 H N 1.146 120.245 119.070 0.048 0.000 2.697 363 H HA 0.410 4.966 4.556 0.000 0.000 0.270 363 H C -0.846 174.506 175.328 0.040 0.000 1.188 363 H CA -0.678 55.391 56.048 0.036 0.000 1.322 363 H CB 0.503 30.279 29.762 0.025 0.000 1.405 363 H HN 0.429 nan 8.280 nan 0.000 0.502 364 E N 2.360 122.560 120.200 -0.001 0.000 2.202 364 E HA 0.274 4.624 4.350 0.000 0.000 0.272 364 E C 0.041 176.661 176.600 0.034 0.000 0.951 364 E CA -0.979 55.411 56.400 -0.017 0.000 0.813 364 E CB 2.648 32.346 29.700 -0.004 0.000 1.151 364 E HN 0.569 nan 8.360 nan 0.000 0.398 365 R N 2.485 123.004 120.500 0.032 0.000 2.438 365 R HA 0.158 4.498 4.340 0.000 0.000 0.287 365 R C -0.114 176.217 176.300 0.051 0.000 1.077 365 R CA -0.506 55.621 56.100 0.045 0.000 1.034 365 R CB 0.416 30.739 30.300 0.040 0.000 0.993 365 R HN 0.349 nan 8.270 nan 0.000 0.459 366 I N 5.039 125.641 120.570 0.054 0.000 2.329 366 I HA -0.025 4.145 4.170 0.000 0.000 0.295 366 I C 1.161 177.313 176.117 0.058 0.000 1.109 366 I CA 0.305 61.643 61.300 0.063 0.000 1.297 366 I CB 0.784 38.820 38.000 0.060 0.000 1.433 366 I HN 0.752 nan 8.210 nan 0.000 0.509 367 Q N 5.697 125.538 119.800 0.068 0.000 2.172 367 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 367 Q C 0.239 176.267 176.000 0.047 0.000 0.964 367 Q CA 1.487 57.324 55.803 0.056 0.000 0.855 367 Q CB 0.288 29.064 28.738 0.064 0.000 0.918 367 Q HN 0.742 nan 8.270 nan 0.000 0.444 368 N N -1.577 117.161 118.700 0.064 0.000 2.823 368 N HA 0.396 5.136 4.740 0.000 0.000 0.251 368 N C -1.969 173.576 175.510 0.058 0.000 1.392 368 N CA -0.607 52.467 53.050 0.041 0.000 0.864 368 N CB 1.077 39.575 38.487 0.017 0.000 1.481 368 N HN 0.052 nan 8.380 nan 0.000 0.508 369 I N 1.664 122.242 120.570 0.015 0.000 2.497 369 I HA 0.387 4.557 4.170 0.000 0.000 0.284 369 I C -0.458 175.613 176.117 -0.077 0.000 1.060 369 I CA -0.586 60.719 61.300 0.010 0.000 1.071 369 I CB 1.700 39.710 38.000 0.016 0.000 1.216 369 I HN 0.290 nan 8.210 nan 0.000 0.442 370 R N 3.727 124.125 120.500 -0.170 0.000 2.346 370 R HA 0.554 4.894 4.340 0.000 0.000 0.311 370 R C -0.644 175.482 176.300 -0.290 0.000 0.983 370 R CA -0.544 55.344 56.100 -0.352 0.000 0.880 370 R CB 1.845 31.666 30.300 -0.798 0.000 1.100 370 R HN 0.400 nan 8.270 nan 0.000 0.453 371 T N 4.764 119.189 114.554 -0.215 0.000 2.756 371 T HA 0.417 4.767 4.350 0.000 0.000 0.290 371 T C -0.303 174.306 174.700 -0.151 0.000 0.985 371 T CA -0.514 61.501 62.100 -0.142 0.000 0.955 371 T CB 0.442 69.262 68.868 -0.080 0.000 0.930 371 T HN 0.227 nan 8.240 nan 0.000 0.451 372 L N 3.938 125.083 121.223 -0.130 0.000 2.362 372 L HA 0.648 4.988 4.340 0.000 0.000 0.271 372 L C 0.019 176.909 176.870 0.034 0.000 1.002 372 L CA -1.118 53.692 54.840 -0.050 0.000 0.818 372 L CB 1.903 43.914 42.059 -0.081 0.000 1.298 372 L HN 0.534 nan 8.230 nan 0.000 0.420 373 K N 2.626 123.075 120.400 0.082 0.000 2.259 373 K HA 0.726 5.046 4.320 0.000 0.000 0.249 373 K C -1.314 175.346 176.600 0.101 0.000 0.942 373 K CA -0.773 55.566 56.287 0.088 0.000 0.816 373 K CB 2.039 34.628 32.500 0.149 0.000 1.155 373 K HN 0.457 nan 8.250 nan 0.000 0.428 374 L N 2.784 124.055 121.223 0.080 0.000 2.259 374 L HA 0.519 4.859 4.340 0.000 0.000 0.288 374 L C -0.093 176.789 176.870 0.021 0.000 1.051 374 L CA -0.371 54.471 54.840 0.003 0.000 0.824 374 L CB 0.947 42.967 42.059 -0.066 0.000 1.206 374 L HN 1.005 nan 8.230 nan 0.000 0.429 375 A N 2.816 125.633 122.820 -0.004 0.000 3.891 375 A HA 1.045 5.366 4.320 0.000 0.000 0.173 375 A C 0.029 177.592 177.584 -0.036 0.000 0.735 375 A CA -0.115 51.930 52.037 0.015 0.000 0.892 375 A CB 1.194 20.219 19.000 0.041 0.000 1.601 375 A HN 0.708 nan 8.150 nan 0.000 0.796 376 G N -2.751 106.028 108.800 -0.035 0.000 2.353 376 G HA2 0.542 4.503 3.960 0.000 0.000 0.308 376 G HA3 0.542 4.503 3.960 0.000 0.000 0.308 376 G C -0.602 174.265 174.900 -0.054 0.000 1.418 376 G CA 0.618 45.676 45.100 -0.070 0.000 0.966 376 G HN 1.342 nan 8.290 nan 0.000 0.638 377 T N -1.536 112.972 114.554 -0.077 0.000 2.598 377 T HA 0.769 5.120 4.350 0.000 0.000 0.254 377 T C -1.008 173.661 174.700 -0.051 0.000 0.889 377 T CA 0.098 62.166 62.100 -0.054 0.000 1.091 377 T CB 1.614 70.448 68.868 -0.057 0.000 1.437 377 T HN 0.865 nan 8.240 nan 0.000 0.542 378 Q N 1.229 121.009 119.800 -0.033 0.000 2.305 378 Q HA 0.420 4.761 4.340 0.000 0.000 0.271 378 Q C -1.471 174.531 176.000 0.004 0.000 1.046 378 Q CA -0.843 54.957 55.803 -0.005 0.000 0.798 378 Q CB 1.561 30.305 28.738 0.009 0.000 1.286 378 Q HN 0.825 nan 8.270 nan 0.000 0.435 379 D N 1.405 121.834 120.400 0.048 0.000 2.447 379 D HA -0.064 4.576 4.640 0.000 0.000 0.265 379 D C 0.829 177.117 176.300 -0.019 0.000 1.250 379 D CA -0.023 54.009 54.000 0.054 0.000 1.046 379 D CB 0.447 41.370 40.800 0.206 0.000 1.095 379 D HN 0.716 nan 8.370 nan 0.000 0.555 380 E N -1.291 118.813 120.200 -0.160 0.000 2.401 380 E HA -0.231 4.119 4.350 0.000 0.000 0.199 380 E C 0.695 177.077 176.600 -0.364 0.000 1.023 380 E CA 0.957 57.170 56.400 -0.311 0.000 0.859 380 E CB -0.561 28.855 29.700 -0.472 0.000 0.780 380 E HN 0.539 nan 8.360 nan 0.000 0.523 381 Y N -0.016 120.317 120.300 0.054 0.000 2.457 381 Y HA 0.346 4.897 4.550 0.001 0.000 0.263 381 Y C 1.752 177.678 175.900 0.042 0.000 1.164 381 Y CA 0.119 58.246 58.100 0.045 0.000 1.274 381 Y CB 1.052 39.540 38.460 0.047 0.000 1.097 381 Y HN 0.217 nan 8.280 nan 0.000 0.523 382 G N 0.545 109.428 108.800 0.139 0.000 2.175 382 G HA2 -0.265 3.696 3.960 0.000 0.000 0.244 382 G HA3 -0.265 3.696 3.960 0.000 0.000 0.244 382 G C 0.378 175.347 174.900 0.114 0.000 0.982 382 G CA -0.349 44.812 45.100 0.100 0.000 0.641 382 G HN 0.305 nan 8.290 nan 0.000 0.527 383 R N 1.284 121.887 120.500 0.172 0.000 2.531 383 R HA 0.476 4.816 4.340 0.000 0.000 0.273 383 R C -2.278 174.109 176.300 0.146 0.000 1.070 383 R CA -1.346 54.859 56.100 0.175 0.000 1.112 383 R CB 0.791 31.241 30.300 0.249 0.000 1.049 383 R HN 0.184 nan 8.270 nan 0.000 0.508 384 P HA 0.103 nan 4.420 nan 0.000 0.285 384 P C -0.815 176.481 177.300 -0.006 0.000 1.259 384 P CA -0.267 62.860 63.100 0.044 0.000 0.794 384 P CB 1.202 32.923 31.700 0.035 0.000 0.940 385 V N 4.893 124.713 119.914 -0.157 0.000 2.349 385 V HA 0.229 4.350 4.120 0.000 0.000 0.284 385 V C 0.532 176.463 176.094 -0.271 0.000 1.014 385 V CA -0.652 61.391 62.300 -0.428 0.000 0.826 385 V CB 1.079 32.550 31.823 -0.587 0.000 1.009 385 V HN 0.415 nan 8.190 nan 0.000 0.431 386 L N 6.210 127.297 121.223 -0.225 0.000 2.360 386 L HA 0.480 4.820 4.340 0.000 0.000 0.276 386 L C -0.454 176.318 176.870 -0.162 0.000 1.121 386 L CA 0.097 54.829 54.840 -0.181 0.000 0.845 386 L CB 0.567 42.493 42.059 -0.222 0.000 1.143 386 L HN 0.434 nan 8.230 nan 0.000 0.452 387 L N 4.786 125.927 121.223 -0.135 0.000 2.381 387 L HA 0.507 4.847 4.340 0.000 0.000 0.268 387 L C -0.503 176.309 176.870 -0.096 0.000 0.997 387 L CA -0.725 54.046 54.840 -0.115 0.000 0.818 387 L CB 2.351 44.349 42.059 -0.101 0.000 1.310 387 L HN 0.460 nan 8.230 nan 0.000 0.416 388 L N 3.283 124.439 121.223 -0.113 0.000 2.278 388 L HA 0.254 4.595 4.340 0.000 0.000 0.287 388 L C 0.324 177.210 176.870 0.026 0.000 1.072 388 L CA -0.161 54.629 54.840 -0.083 0.000 0.819 388 L CB 0.264 42.119 42.059 -0.341 0.000 1.176 388 L HN 0.725 nan 8.230 nan 0.000 0.435 389 N N 3.116 121.859 118.700 0.073 0.000 2.735 389 N HA -0.243 4.497 4.740 0.000 0.000 0.248 389 N C 0.182 175.704 175.510 0.022 0.000 1.083 389 N CA 0.696 53.786 53.050 0.066 0.000 0.703 389 N CB -0.946 37.598 38.487 0.094 0.000 1.005 389 N HN 0.763 nan 8.380 nan 0.000 0.550 390 N N -2.430 116.270 118.700 0.000 0.000 2.681 390 N HA -0.238 4.502 4.740 0.000 0.000 0.250 390 N C -0.852 174.636 175.510 -0.037 0.000 1.133 390 N CA 1.255 54.292 53.050 -0.022 0.000 0.732 390 N CB -0.325 38.154 38.487 -0.014 0.000 1.107 390 N HN 0.480 nan 8.380 nan 0.000 0.559 391 K N 0.877 121.252 120.400 -0.040 0.000 2.208 391 K HA 0.429 4.750 4.320 0.000 0.000 0.247 391 K C 0.769 177.311 176.600 -0.097 0.000 0.953 391 K CA -0.461 55.791 56.287 -0.059 0.000 0.837 391 K CB 1.914 34.393 32.500 -0.034 0.000 1.131 391 K HN 0.064 nan 8.250 nan 0.000 0.431 392 R N 0.549 120.952 120.500 -0.162 0.000 2.573 392 R HA 0.183 4.523 4.340 0.000 0.000 0.272 392 R C 1.354 177.547 176.300 -0.180 0.000 1.009 392 R CA -0.631 55.332 56.100 -0.228 0.000 1.059 392 R CB 1.000 31.017 30.300 -0.472 0.000 1.112 392 R HN 0.754 nan 8.270 nan 0.000 0.517 393 W N 4.362 125.524 121.300 -0.231 0.000 2.321 393 W HA -0.256 4.404 4.660 0.001 0.000 0.306 393 W C 1.497 177.990 176.519 -0.044 0.000 1.217 393 W CA 2.201 59.475 57.345 -0.119 0.000 1.257 393 W CB -0.137 29.287 29.460 -0.061 0.000 1.145 393 W HN 0.793 nan 8.180 nan 0.000 0.509 394 H N -0.382 118.668 119.070 -0.032 0.000 2.546 394 H HA 0.019 4.575 4.556 0.000 0.000 0.277 394 H C -0.110 175.143 175.328 -0.125 0.000 1.004 394 H CA 0.556 56.532 56.048 -0.121 0.000 1.231 394 H CB -0.674 29.127 29.762 0.065 0.000 1.382 394 H HN -0.068 nan 8.280 nan 0.000 0.580 395 D N 3.178 123.545 120.400 -0.056 0.000 2.378 395 D HA 0.117 4.757 4.640 0.000 0.000 0.238 395 D C -2.052 174.222 176.300 -0.044 0.000 1.180 395 D CA -1.446 52.567 54.000 0.021 0.000 0.895 395 D CB 0.434 41.208 40.800 -0.043 0.000 1.192 395 D HN 0.247 nan 8.370 nan 0.000 0.438 396 P HA -0.039 nan 4.420 nan 0.000 0.265 396 P C -0.098 177.174 177.300 -0.046 0.000 1.193 396 P CA -0.231 62.852 63.100 -0.029 0.000 0.765 396 P CB 0.471 32.165 31.700 -0.009 0.000 0.823 397 V N 3.672 123.555 119.914 -0.053 0.000 2.814 397 V HA -0.027 4.093 4.120 0.000 0.000 0.307 397 V C 1.141 177.225 176.094 -0.016 0.000 1.089 397 V CA 1.906 64.184 62.300 -0.036 0.000 1.212 397 V CB 0.504 32.314 31.823 -0.023 0.000 0.912 397 V HN 0.916 nan 8.190 nan 0.000 0.497 398 T N 1.909 116.464 114.554 0.001 0.000 2.980 398 T HA 0.308 4.658 4.350 0.000 0.000 0.252 398 T C 0.337 175.003 174.700 -0.055 0.000 0.962 398 T CA -0.182 61.904 62.100 -0.023 0.000 0.932 398 T CB 0.064 68.919 68.868 -0.021 0.000 1.188 398 T HN 0.573 nan 8.240 nan 0.000 0.500 399 E N 3.655 123.842 120.200 -0.022 0.000 1.936 399 E HA 0.359 4.709 4.350 0.000 0.000 0.267 399 E C -0.250 176.313 176.600 -0.061 0.000 1.076 399 E CA -0.068 56.263 56.400 -0.114 0.000 0.870 399 E CB 0.554 30.181 29.700 -0.121 0.000 1.093 399 E HN 0.531 nan 8.360 nan 0.000 0.411 400 T N 0.776 115.269 114.554 -0.102 0.000 3.390 400 T HA 0.374 4.724 4.350 0.000 0.000 0.351 400 T C -2.335 172.287 174.700 -0.129 0.000 1.759 400 T CA -2.166 59.886 62.100 -0.081 0.000 1.561 400 T CB 0.373 69.212 68.868 -0.048 0.000 1.011 400 T HN 0.074 nan 8.240 nan 0.000 0.689 401 P HA 0.306 nan 4.420 nan 0.000 0.272 401 P C -0.586 176.636 177.300 -0.131 0.000 1.230 401 P CA -0.528 62.392 63.100 -0.300 0.000 0.788 401 P CB 1.113 32.271 31.700 -0.904 0.000 0.949 402 K N 0.735 121.106 120.400 -0.048 0.000 2.183 402 K HA 0.308 4.628 4.320 0.000 0.000 0.274 402 K C -0.084 176.555 176.600 0.064 0.000 1.009 402 K CA -1.018 55.277 56.287 0.014 0.000 0.888 402 K CB 1.468 33.980 32.500 0.018 0.000 1.078 402 K HN 0.187 nan 8.250 nan 0.000 0.459 403 V N 2.920 122.880 119.914 0.078 0.000 2.843 403 V HA -0.005 4.116 4.120 0.000 0.000 0.305 403 V C 1.257 177.399 176.094 0.081 0.000 1.120 403 V CA 2.303 64.663 62.300 0.101 0.000 1.254 403 V CB 0.128 32.005 31.823 0.090 0.000 0.901 403 V HN 1.100 nan 8.190 nan 0.000 0.503 404 G N 3.665 112.512 108.800 0.078 0.000 2.212 404 G HA2 -0.263 3.698 3.960 0.000 0.000 0.266 404 G HA3 -0.263 3.698 3.960 0.000 0.000 0.266 404 G C 0.377 175.313 174.900 0.060 0.000 0.978 404 G CA 0.930 46.057 45.100 0.045 0.000 0.632 404 G HN 1.718 nan 8.290 nan 0.000 0.537 405 T N -1.588 113.030 114.554 0.106 0.000 2.944 405 T HA 0.692 5.042 4.350 0.000 0.000 0.284 405 T C -0.066 174.742 174.700 0.180 0.000 1.010 405 T CA 0.362 62.531 62.100 0.114 0.000 1.025 405 T CB 2.284 71.212 68.868 0.101 0.000 1.079 405 T HN 0.363 nan 8.240 nan 0.000 0.516 406 T N 2.102 116.743 114.554 0.145 0.000 2.823 406 T HA 0.555 4.905 4.350 0.000 0.000 0.279 406 T C -0.550 174.269 174.700 0.198 0.000 0.998 406 T CA -0.775 61.420 62.100 0.157 0.000 0.994 406 T CB 1.260 70.179 68.868 0.085 0.000 0.960 406 T HN 0.727 nan 8.240 nan 0.000 0.448 407 E N 1.535 121.902 120.200 0.278 0.000 2.392 407 E HA 0.569 4.919 4.350 0.000 0.000 0.269 407 E C -0.908 175.849 176.600 0.263 0.000 0.924 407 E CA -0.931 55.648 56.400 0.299 0.000 0.784 407 E CB 2.471 32.450 29.700 0.465 0.000 1.292 407 E HN 0.421 nan 8.360 nan 0.000 0.447 408 I N 1.555 122.278 120.570 0.254 0.000 2.362 408 I HA 0.262 4.432 4.170 0.000 0.000 0.289 408 I C -1.187 175.123 176.117 0.322 0.000 0.994 408 I CA -0.646 60.776 61.300 0.203 0.000 1.158 408 I CB 0.857 38.925 38.000 0.113 0.000 1.315 408 I HN 0.323 nan 8.210 nan 0.000 0.451 409 W N 4.750 126.000 121.300 -0.084 0.000 2.349 409 W HA 0.380 5.040 4.660 0.000 0.000 0.309 409 W C -0.038 176.415 176.519 -0.110 0.000 1.083 409 W CA -0.798 56.467 57.345 -0.133 0.000 1.224 409 W CB 1.583 30.908 29.460 -0.224 0.000 1.256 409 W HN 0.254 nan 8.180 nan 0.000 0.461 410 S N 4.735 120.474 115.700 0.065 0.000 2.420 410 S HA 0.501 4.971 4.470 0.000 0.000 0.313 410 S C -0.231 174.374 174.600 0.009 0.000 1.079 410 S CA -0.545 57.675 58.200 0.033 0.000 1.104 410 S CB 0.093 63.299 63.200 0.010 0.000 0.969 410 S HN 0.222 nan 8.310 nan 0.000 0.471 411 I N 4.376 124.976 120.570 0.050 0.000 2.297 411 I HA 0.345 4.515 4.170 0.000 0.000 0.291 411 I C -0.298 175.840 176.117 0.035 0.000 1.033 411 I CA -0.353 60.990 61.300 0.070 0.000 1.253 411 I CB 0.664 38.752 38.000 0.147 0.000 1.396 411 I HN 0.433 nan 8.210 nan 0.000 0.476 412 I N 6.196 126.741 120.570 -0.041 0.000 2.325 412 I HA 0.175 4.345 4.170 0.000 0.000 0.291 412 I C 0.131 176.249 176.117 0.002 0.000 1.019 412 I CA -0.183 61.009 61.300 -0.181 0.000 1.302 412 I CB 0.845 38.548 38.000 -0.494 0.000 1.401 412 I HN 0.533 nan 8.210 nan 0.000 0.485 413 N N 9.277 128.091 118.700 0.191 0.000 2.626 413 N HA 0.310 5.050 4.740 0.000 0.000 0.242 413 N C -2.080 173.667 175.510 0.395 0.000 1.005 413 N CA -2.255 50.966 53.050 0.284 0.000 0.905 413 N CB 1.510 40.177 38.487 0.299 0.000 1.128 413 N HN 0.271 nan 8.380 nan 0.000 0.512 414 P HA 0.064 nan 4.420 nan 0.000 0.255 414 P C 0.165 177.582 177.300 0.195 0.000 1.248 414 P CA 0.140 63.436 63.100 0.327 0.000 0.807 414 P CB 0.028 31.977 31.700 0.414 0.000 1.150 415 T N -1.364 113.312 114.554 0.204 0.000 2.816 415 T HA 0.228 4.578 4.350 0.000 0.000 0.282 415 T C 1.250 176.031 174.700 0.136 0.000 0.993 415 T CA -0.721 61.487 62.100 0.181 0.000 0.994 415 T CB 0.954 69.986 68.868 0.273 0.000 1.025 415 T HN 0.112 nan 8.240 nan 0.000 0.529 416 R N 0.033 120.593 120.500 0.101 0.000 2.320 416 R HA 0.395 4.735 4.340 0.000 0.000 0.211 416 R C 0.681 177.012 176.300 0.053 0.000 0.931 416 R CA -0.464 55.673 56.100 0.061 0.000 1.071 416 R CB -0.202 30.123 30.300 0.042 0.000 1.025 416 R HN 0.667 nan 8.270 nan 0.000 0.495 417 G N -0.212 108.624 108.800 0.060 0.000 2.642 417 G HA2 0.375 4.336 3.960 0.000 0.000 0.293 417 G HA3 0.375 4.336 3.960 0.000 0.000 0.293 417 G C -1.206 173.668 174.900 -0.043 0.000 1.341 417 G CA -0.583 44.513 45.100 -0.005 0.000 0.916 417 G HN 0.000 nan 8.290 nan 0.000 0.474 418 T N 1.215 115.753 114.554 -0.026 0.000 2.910 418 T HA 0.399 4.749 4.350 0.000 0.000 0.293 418 T C -0.619 174.003 174.700 -0.129 0.000 1.015 418 T CA 0.143 62.270 62.100 0.044 0.000 1.094 418 T CB 0.346 69.323 68.868 0.181 0.000 0.968 418 T HN 0.375 nan 8.240 nan 0.000 0.521 419 H N 3.440 122.624 119.070 0.190 0.000 2.658 419 H HA 0.269 4.825 4.556 0.000 0.000 0.337 419 H C -2.479 172.979 175.328 0.216 0.000 1.009 419 H CA -2.049 54.131 56.048 0.221 0.000 1.231 419 H CB 1.988 31.893 29.762 0.239 0.000 1.508 419 H HN 0.354 nan 8.280 nan 0.000 0.517 420 P HA 0.099 nan 4.420 nan 0.000 0.273 420 P C -0.102 177.437 177.300 0.398 0.000 1.428 420 P CA -0.330 62.962 63.100 0.321 0.000 0.995 420 P CB 0.330 32.203 31.700 0.288 0.000 1.286 421 I N 4.380 125.186 120.570 0.393 0.000 2.416 421 I HA 0.198 4.368 4.170 0.000 0.000 0.288 421 I C 0.752 177.171 176.117 0.502 0.000 1.051 421 I CA -0.227 61.333 61.300 0.433 0.000 1.375 421 I CB -0.237 38.018 38.000 0.425 0.000 1.407 421 I HN 0.466 nan 8.210 nan 0.000 0.516 422 H N 6.548 125.823 119.070 0.340 0.000 2.538 422 H HA 0.694 5.250 4.556 0.001 0.000 0.353 422 H C -1.688 173.844 175.328 0.340 0.000 1.109 422 H CA -0.647 55.601 56.048 0.334 0.000 1.192 422 H CB 1.490 31.430 29.762 0.297 0.000 1.555 422 H HN 0.349 nan 8.280 nan 0.000 0.518 423 L N 5.053 126.185 121.223 -0.152 0.000 2.341 423 L HA 0.326 4.667 4.340 0.000 0.000 0.278 423 L C 0.231 176.930 176.870 -0.284 0.000 1.005 423 L CA -0.413 54.364 54.840 -0.104 0.000 0.818 423 L CB 1.486 43.516 42.059 -0.048 0.000 1.259 423 L HN 0.784 nan 8.230 nan 0.000 0.418 424 H N 2.350 121.260 119.070 -0.268 0.000 2.597 424 H HA 0.218 4.774 4.556 0.000 0.000 0.370 424 H C 0.826 176.083 175.328 -0.119 0.000 1.281 424 H CA -0.197 55.798 56.048 -0.089 0.000 1.422 424 H CB 1.211 31.042 29.762 0.115 0.000 1.524 424 H HN 0.641 nan 8.280 nan 0.000 0.607 425 L N 0.120 121.346 121.223 0.005 0.000 3.363 425 L HA -0.326 4.015 4.340 0.000 0.000 0.346 425 L C 0.150 176.936 176.870 -0.140 0.000 3.762 425 L CA 2.340 57.083 54.840 -0.161 0.000 1.796 425 L CB -1.599 40.108 42.059 -0.586 0.000 3.000 425 L HN 0.454 nan 8.230 nan 0.000 0.779 426 V N -1.298 118.512 119.914 -0.174 0.000 3.170 426 V HA 0.742 4.862 4.120 0.000 0.000 0.309 426 V C 0.568 176.577 176.094 -0.142 0.000 1.071 426 V CA 0.222 62.388 62.300 -0.223 0.000 1.063 426 V CB 1.499 33.068 31.823 -0.424 0.000 1.123 426 V HN 0.612 nan 8.190 nan 0.000 0.464 427 S N 1.425 117.014 115.700 -0.186 0.000 2.536 427 S HA 0.893 5.363 4.470 0.000 0.000 0.298 427 S C -0.922 173.698 174.600 0.033 0.000 1.083 427 S CA -0.602 57.503 58.200 -0.158 0.000 0.995 427 S CB 1.068 64.097 63.200 -0.285 0.000 1.058 427 S HN 1.151 nan 8.310 nan 0.000 0.488 428 F N 1.048 121.092 119.950 0.157 0.000 2.643 428 F HA 0.760 5.287 4.527 0.000 0.000 0.314 428 F C -0.577 175.315 175.800 0.154 0.000 1.096 428 F CA -1.375 56.710 58.000 0.142 0.000 0.953 428 F CB 0.889 39.832 39.000 -0.095 0.000 1.345 428 F HN 0.410 nan 8.300 nan 0.000 0.468 429 R N 0.793 121.498 120.500 0.343 0.000 2.598 429 R HA 0.756 5.097 4.340 0.000 0.000 0.279 429 R C -1.396 175.019 176.300 0.191 0.000 0.984 429 R CA -1.203 54.935 56.100 0.064 0.000 0.999 429 R CB 2.132 32.353 30.300 -0.131 0.000 1.114 429 R HN 0.575 nan 8.270 nan 0.000 0.493 430 V N 4.243 124.219 119.914 0.102 0.000 2.394 430 V HA 0.161 4.281 4.120 0.000 0.000 0.282 430 V C 1.014 177.135 176.094 0.045 0.000 1.031 430 V CA -0.286 62.082 62.300 0.113 0.000 0.881 430 V CB 1.342 33.233 31.823 0.115 0.000 0.982 430 V HN 0.714 nan 8.190 nan 0.000 0.451 431 L N 2.786 124.034 121.223 0.042 0.000 2.189 431 L HA 0.326 4.666 4.340 0.000 0.000 0.199 431 L C 0.327 177.209 176.870 0.020 0.000 1.074 431 L CA 0.686 55.539 54.840 0.022 0.000 0.783 431 L CB 0.131 42.202 42.059 0.021 0.000 0.955 431 L HN 0.936 nan 8.230 nan 0.000 0.460 432 D N -2.329 118.087 120.400 0.026 0.000 2.808 432 D HA 0.325 4.966 4.640 0.000 0.000 0.294 432 D C -0.795 175.524 176.300 0.031 0.000 1.278 432 D CA -0.787 53.226 54.000 0.022 0.000 0.756 432 D CB 1.024 41.820 40.800 -0.006 0.000 1.271 432 D HN -0.159 nan 8.370 nan 0.000 0.425 433 R N -0.531 119.990 120.500 0.035 0.000 2.744 433 R HA 0.820 5.160 4.340 0.000 0.000 0.279 433 R C -0.932 175.383 176.300 0.025 0.000 0.977 433 R CA -1.045 55.092 56.100 0.061 0.000 0.906 433 R CB 2.660 33.032 30.300 0.120 0.000 1.197 433 R HN 0.532 nan 8.270 nan 0.000 0.463 434 R N 2.531 123.053 120.500 0.038 0.000 2.548 434 R HA 0.369 4.709 4.340 0.000 0.000 0.280 434 R C -2.819 173.596 176.300 0.191 0.000 1.061 434 R CA -1.716 54.377 56.100 -0.011 0.000 0.915 434 R CB 2.465 32.552 30.300 -0.356 0.000 1.210 434 R HN 0.363 nan 8.270 nan 0.000 0.442 435 P HA 0.233 nan 4.420 nan 0.000 0.277 435 P C -1.289 176.256 177.300 0.407 0.000 1.240 435 P CA -0.074 63.164 63.100 0.229 0.000 0.798 435 P CB 0.634 32.395 31.700 0.101 0.000 0.979 436 F N -1.221 118.828 119.950 0.166 0.000 2.643 436 F HA 0.485 5.013 4.527 0.000 0.000 0.314 436 F C -0.678 175.166 175.800 0.074 0.000 1.096 436 F CA -1.522 56.557 58.000 0.131 0.000 0.953 436 F CB 0.596 39.632 39.000 0.060 0.000 1.345 436 F HN 0.070 nan 8.300 nan 0.000 0.468 437 D N 2.269 122.773 120.400 0.173 0.000 2.348 437 D HA 0.185 4.825 4.640 0.000 0.000 0.259 437 D C 1.251 177.621 176.300 0.118 0.000 1.296 437 D CA 0.348 54.394 54.000 0.077 0.000 0.931 437 D CB 0.545 41.419 40.800 0.124 0.000 1.067 437 D HN 0.655 nan 8.370 nan 0.000 0.503 438 I N 3.084 123.586 120.570 -0.112 0.000 2.179 438 I HA -0.279 3.891 4.170 0.000 0.000 0.242 438 I C 2.438 178.652 176.117 0.163 0.000 1.088 438 I CA 0.919 62.223 61.300 0.006 0.000 1.357 438 I CB -0.203 37.729 38.000 -0.113 0.000 1.051 438 I HN 0.407 nan 8.210 nan 0.000 0.409 439 A N 1.063 123.935 122.820 0.086 0.000 1.883 439 A HA -0.293 4.027 4.320 0.000 0.000 0.217 439 A C 2.341 179.987 177.584 0.104 0.000 1.186 439 A CA 2.266 54.352 52.037 0.082 0.000 0.624 439 A CB -0.623 18.406 19.000 0.047 0.000 0.822 439 A HN 0.325 nan 8.150 nan 0.000 0.444 440 R N -1.235 119.338 120.500 0.122 0.000 2.082 440 R HA -0.208 4.132 4.340 0.000 0.000 0.234 440 R C 1.992 178.376 176.300 0.141 0.000 1.136 440 R CA 2.360 58.530 56.100 0.116 0.000 0.935 440 R CB -1.273 29.102 30.300 0.126 0.000 0.842 440 R HN 0.559 nan 8.270 nan 0.000 0.430 441 Y N 0.919 121.294 120.300 0.125 0.000 2.165 441 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 441 Y C 1.999 177.948 175.900 0.083 0.000 1.155 441 Y CA 2.116 60.285 58.100 0.115 0.000 1.164 441 Y CB -0.052 38.555 38.460 0.245 0.000 0.978 441 Y HN 0.217 nan 8.280 nan 0.000 0.513 442 Q N -0.303 119.581 119.800 0.142 0.000 2.172 442 Q HA -0.161 4.180 4.340 0.000 0.000 0.200 442 Q C 2.061 178.041 176.000 -0.033 0.000 0.964 442 Q CA 1.630 57.459 55.803 0.043 0.000 0.855 442 Q CB -0.136 28.671 28.738 0.114 0.000 0.918 442 Q HN 0.538 nan 8.270 nan 0.000 0.444 443 E N 0.382 120.573 120.200 -0.014 0.000 2.140 443 E HA -0.048 4.303 4.350 0.000 0.000 0.191 443 E C 1.548 178.114 176.600 -0.056 0.000 0.973 443 E CA 1.290 57.675 56.400 -0.025 0.000 0.829 443 E CB 0.157 29.858 29.700 0.001 0.000 0.781 443 E HN 0.200 nan 8.360 nan 0.000 0.466 444 S N -2.052 113.604 115.700 -0.073 0.000 2.526 444 S HA 0.357 4.827 4.470 0.000 0.000 0.220 444 S C 1.647 176.152 174.600 -0.159 0.000 1.017 444 S CA 0.311 58.460 58.200 -0.086 0.000 0.930 444 S CB 0.571 63.745 63.200 -0.044 0.000 0.856 444 S HN 0.489 nan 8.310 nan 0.000 0.497 445 G N 1.275 109.894 108.800 -0.301 0.000 2.184 445 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 445 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 445 G C -0.249 174.458 174.900 -0.322 0.000 0.975 445 G CA 0.338 45.125 45.100 -0.522 0.000 0.642 445 G HN 0.619 nan 8.290 nan 0.000 0.536 446 E N -0.237 119.891 120.200 -0.120 0.000 2.259 446 E HA 0.496 4.846 4.350 0.000 0.000 0.281 446 E C -0.303 176.374 176.600 0.130 0.000 1.027 446 E CA -0.799 55.602 56.400 0.001 0.000 0.838 446 E CB 1.645 31.340 29.700 -0.007 0.000 1.066 446 E HN 0.168 nan 8.360 nan 0.000 0.401 447 L N 3.090 124.357 121.223 0.074 0.000 2.260 447 L HA 0.211 4.551 4.340 0.000 0.000 0.289 447 L C -0.578 176.167 176.870 -0.209 0.000 1.057 447 L CA 0.224 55.020 54.840 -0.074 0.000 0.811 447 L CB 1.219 43.097 42.059 -0.300 0.000 1.184 447 L HN 0.312 nan 8.230 nan 0.000 0.429 448 S N 4.562 120.206 115.700 -0.094 0.000 2.669 448 S HA 0.471 4.941 4.470 0.000 0.000 0.315 448 S C -0.856 173.757 174.600 0.023 0.000 1.106 448 S CA -0.513 57.645 58.200 -0.070 0.000 1.107 448 S CB 0.063 63.286 63.200 0.038 0.000 0.990 448 S HN 0.388 nan 8.310 nan 0.000 0.471 449 Y N 2.571 122.953 120.300 0.137 0.000 2.511 449 Y HA 0.188 4.738 4.550 0.000 0.000 0.332 449 Y C 1.930 177.895 175.900 0.109 0.000 1.177 449 Y CA -0.152 58.034 58.100 0.144 0.000 1.422 449 Y CB 0.588 39.108 38.460 0.101 0.000 1.271 449 Y HN 0.672 nan 8.280 nan 0.000 0.550 450 T N -0.531 114.190 114.554 0.279 0.000 3.269 450 T HA 0.656 5.006 4.350 0.000 0.000 0.269 450 T C 0.234 175.005 174.700 0.119 0.000 0.993 450 T CA 0.008 62.201 62.100 0.156 0.000 0.909 450 T CB -0.651 68.280 68.868 0.105 0.000 1.115 450 T HN 0.967 nan 8.240 nan 0.000 0.543 451 G N 1.690 110.567 108.800 0.128 0.000 2.325 451 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 451 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 451 G C -3.386 171.539 174.900 0.041 0.000 1.448 451 G CA -0.977 44.167 45.100 0.073 0.000 0.838 451 G HN 0.097 nan 8.290 nan 0.000 0.579 452 P HA 0.501 nan 4.420 nan 0.000 0.275 452 P C 0.158 177.421 177.300 -0.061 0.000 1.266 452 P CA 0.095 63.181 63.100 -0.023 0.000 0.793 452 P CB 0.994 32.691 31.700 -0.005 0.000 1.074 453 A N 0.665 123.431 122.820 -0.091 0.000 2.388 453 A HA 0.379 4.699 4.320 0.000 0.000 0.257 453 A C -0.110 177.453 177.584 -0.036 0.000 1.095 453 A CA -0.314 51.664 52.037 -0.098 0.000 0.791 453 A CB -0.193 18.742 19.000 -0.109 0.000 1.029 453 A HN 0.329 nan 8.150 nan 0.000 0.489 454 V N 5.883 125.789 119.914 -0.013 0.000 2.334 454 V HA 0.346 4.466 4.120 0.000 0.000 0.281 454 V C -1.953 174.155 176.094 0.024 0.000 1.016 454 V CA -1.355 60.954 62.300 0.015 0.000 0.832 454 V CB 1.374 33.219 31.823 0.037 0.000 0.999 454 V HN 0.896 nan 8.190 nan 0.000 0.439 455 P HA 0.264 nan 4.420 nan 0.000 0.272 455 P C -2.589 174.734 177.300 0.040 0.000 1.230 455 P CA -1.315 61.799 63.100 0.024 0.000 0.788 455 P CB 0.179 31.889 31.700 0.016 0.000 0.949 456 P HA 0.217 nan 4.420 nan 0.000 0.272 456 P C -2.296 175.033 177.300 0.049 0.000 1.230 456 P CA -1.313 61.819 63.100 0.054 0.000 0.788 456 P CB -0.732 30.995 31.700 0.044 0.000 0.949 457 P HA 0.263 nan 4.420 nan 0.000 0.278 457 P C -2.110 175.213 177.300 0.039 0.000 1.266 457 P CA -1.903 61.232 63.100 0.059 0.000 0.807 457 P CB -0.401 31.349 31.700 0.083 0.000 1.094 458 P HA -0.169 nan 4.420 nan 0.000 0.217 458 P C 1.776 179.060 177.300 -0.028 0.000 1.148 458 P CA 1.815 64.920 63.100 0.008 0.000 0.834 458 P CB -0.240 31.470 31.700 0.017 0.000 0.783 459 S N -0.721 114.975 115.700 -0.007 0.000 2.382 459 S HA -0.150 4.320 4.470 0.000 0.000 0.228 459 S C 1.183 175.727 174.600 -0.095 0.000 1.027 459 S CA 1.195 59.358 58.200 -0.061 0.000 0.991 459 S CB -0.647 62.587 63.200 0.056 0.000 0.823 459 S HN 0.412 nan 8.310 nan 0.000 0.469 460 E N 0.051 120.233 120.200 -0.030 0.000 2.496 460 E HA 0.150 4.500 4.350 0.000 0.000 0.202 460 E C 0.461 177.022 176.600 -0.065 0.000 1.021 460 E CA -0.071 56.309 56.400 -0.034 0.000 1.015 460 E CB 0.341 30.063 29.700 0.037 0.000 1.102 460 E HN 0.304 nan 8.360 nan 0.000 0.452 461 K N 0.412 120.755 120.400 -0.095 0.000 2.387 461 K HA 0.111 4.431 4.320 0.000 0.000 0.198 461 K C 0.872 177.333 176.600 -0.232 0.000 1.022 461 K CA -0.131 56.087 56.287 -0.116 0.000 1.128 461 K CB 1.011 33.480 32.500 -0.052 0.000 0.853 461 K HN 0.096 nan 8.250 nan 0.000 0.523 462 G N 0.431 109.070 108.800 -0.268 0.000 3.271 462 G HA2 0.249 4.209 3.960 0.000 0.000 0.174 462 G HA3 0.249 4.209 3.960 0.000 0.000 0.174 462 G C -1.311 173.274 174.900 -0.526 0.000 1.385 462 G CA -0.611 44.253 45.100 -0.392 0.000 0.979 462 G HN 0.139 nan 8.290 nan 0.000 0.610 463 W N 0.687 121.904 121.300 -0.139 0.000 2.529 463 W HA 0.678 5.338 4.660 0.000 0.000 0.321 463 W C -0.036 176.323 176.519 -0.268 0.000 1.047 463 W CA -0.656 56.578 57.345 -0.184 0.000 1.216 463 W CB 1.935 31.297 29.460 -0.162 0.000 1.357 463 W HN -0.042 nan 8.180 nan 0.000 0.489 464 K N 1.577 121.841 120.400 -0.226 0.000 2.385 464 K HA 0.260 4.580 4.320 0.000 0.000 0.248 464 K C -0.146 175.871 176.600 -0.971 0.000 0.955 464 K CA -0.539 55.468 56.287 -0.467 0.000 0.816 464 K CB 2.171 34.436 32.500 -0.392 0.000 1.250 464 K HN 0.615 nan 8.250 nan 0.000 0.434 465 D N -1.936 118.180 120.400 -0.473 0.000 2.480 465 D HA 0.042 4.682 4.640 0.000 0.000 0.243 465 D C -0.432 176.105 176.300 0.394 0.000 1.120 465 D CA 0.134 54.041 54.000 -0.154 0.000 0.835 465 D CB 0.597 41.496 40.800 0.166 0.000 1.204 465 D HN 0.259 nan 8.370 nan 0.000 0.513 466 T N 0.845 115.574 114.554 0.292 0.000 2.890 466 T HA 0.560 4.910 4.350 0.000 0.000 0.295 466 T C -1.277 173.627 174.700 0.340 0.000 0.993 466 T CA -0.477 61.877 62.100 0.423 0.000 0.979 466 T CB 1.609 70.664 68.868 0.311 0.000 0.967 466 T HN 0.090 nan 8.240 nan 0.000 0.441 467 I N 2.491 123.324 120.570 0.437 0.000 2.545 467 I HA 0.352 4.522 4.170 0.000 0.000 0.292 467 I C -0.599 175.667 176.117 0.247 0.000 1.040 467 I CA -0.639 60.868 61.300 0.346 0.000 1.068 467 I CB 2.186 40.476 38.000 0.484 0.000 1.251 467 I HN 0.523 nan 8.210 nan 0.000 0.424 468 Q N 5.587 125.473 119.800 0.143 0.000 2.293 468 Q HA 0.573 4.913 4.340 0.000 0.000 0.263 468 Q C -0.590 175.330 176.000 -0.133 0.000 1.002 468 Q CA -0.403 55.419 55.803 0.032 0.000 0.910 468 Q CB 1.064 29.799 28.738 -0.004 0.000 1.185 468 Q HN 0.702 nan 8.270 nan 0.000 0.401 469 A N 4.323 127.143 122.820 -0.000 0.000 2.412 469 A HA 0.304 4.624 4.320 0.000 0.000 0.334 469 A C -0.943 176.680 177.584 0.066 0.000 1.419 469 A CA -0.586 51.469 52.037 0.029 0.000 0.930 469 A CB -0.079 19.033 19.000 0.186 0.000 1.149 469 A HN 0.800 nan 8.150 nan 0.000 0.515 470 H N 1.153 120.327 119.070 0.173 0.000 2.836 470 H HA 0.360 4.916 4.556 0.000 0.000 0.368 470 H C 1.111 176.527 175.328 0.147 0.000 1.164 470 H CA 0.423 56.553 56.048 0.136 0.000 1.425 470 H CB 0.825 30.650 29.762 0.104 0.000 1.414 470 H HN 0.801 nan 8.280 nan 0.000 0.614 471 A N 1.154 124.121 122.820 0.244 0.000 2.425 471 A HA 0.381 4.701 4.320 0.000 0.000 0.242 471 A C 1.442 179.075 177.584 0.080 0.000 1.077 471 A CA 0.074 52.205 52.037 0.156 0.000 0.781 471 A CB -0.726 18.330 19.000 0.093 0.000 1.020 471 A HN 1.132 nan 8.150 nan 0.000 0.494 472 G N 0.683 109.464 108.800 -0.033 0.000 2.321 472 G HA2 -0.196 3.764 3.960 0.000 0.000 0.287 472 G HA3 -0.196 3.764 3.960 0.000 0.000 0.287 472 G C -0.077 174.686 174.900 -0.230 0.000 1.018 472 G CA 1.013 45.874 45.100 -0.398 0.000 0.855 472 G HN 0.957 nan 8.290 nan 0.000 0.507 473 E N -2.019 118.360 120.200 0.298 0.000 2.429 473 E HA 0.607 4.957 4.350 0.000 0.000 0.276 473 E C -0.986 175.927 176.600 0.522 0.000 0.953 473 E CA -1.115 55.563 56.400 0.463 0.000 0.787 473 E CB 2.466 32.334 29.700 0.280 0.000 1.307 473 E HN 0.093 nan 8.360 nan 0.000 0.458 474 V N 2.201 122.328 119.914 0.354 0.000 2.378 474 V HA 0.276 4.396 4.120 0.000 0.000 0.288 474 V C -0.900 175.268 176.094 0.124 0.000 1.016 474 V CA -0.698 61.706 62.300 0.172 0.000 0.840 474 V CB 1.287 33.216 31.823 0.177 0.000 0.994 474 V HN 0.422 nan 8.190 nan 0.000 0.431 475 L N 7.012 128.296 121.223 0.103 0.000 2.295 475 L HA 0.655 4.995 4.340 0.000 0.000 0.285 475 L C -0.091 176.816 176.870 0.060 0.000 1.035 475 L CA 0.057 54.946 54.840 0.081 0.000 0.806 475 L CB 1.133 43.244 42.059 0.086 0.000 1.214 475 L HN 0.562 nan 8.230 nan 0.000 0.426 476 R N 6.689 127.217 120.500 0.046 0.000 2.494 476 R HA 0.719 5.059 4.340 0.000 0.000 0.305 476 R C -0.876 175.435 176.300 0.019 0.000 0.959 476 R CA -0.700 55.423 56.100 0.038 0.000 0.864 476 R CB 1.738 32.058 30.300 0.034 0.000 1.159 476 R HN 0.829 nan 8.270 nan 0.000 0.446 477 I N -1.595 118.964 120.570 -0.019 0.000 3.042 477 I HA 0.885 5.055 4.170 0.000 0.000 0.310 477 I C -1.006 175.071 176.117 -0.067 0.000 1.117 477 I CA -1.246 60.002 61.300 -0.087 0.000 1.003 477 I CB 2.551 40.297 38.000 -0.423 0.000 1.228 477 I HN 0.563 nan 8.210 nan 0.000 0.443 478 A N 2.886 125.690 122.820 -0.026 0.000 2.374 478 A HA 0.957 5.277 4.320 0.000 0.000 0.305 478 A C -0.751 176.831 177.584 -0.003 0.000 1.053 478 A CA -0.369 51.668 52.037 0.001 0.000 0.726 478 A CB 1.430 20.456 19.000 0.044 0.000 1.229 478 A HN 1.327 nan 8.150 nan 0.000 0.431 479 A N 1.324 124.075 122.820 -0.114 0.000 2.515 479 A HA 0.814 5.134 4.320 0.000 0.000 0.298 479 A C -0.406 176.988 177.584 -0.317 0.000 1.059 479 A CA -0.464 51.413 52.037 -0.268 0.000 0.698 479 A CB 1.328 19.936 19.000 -0.653 0.000 1.289 479 A HN 0.764 nan 8.150 nan 0.000 0.404 480 T N 2.349 116.733 114.554 -0.283 0.000 2.781 480 T HA 0.457 4.807 4.350 0.000 0.000 0.305 480 T C -0.799 173.731 174.700 -0.282 0.000 1.001 480 T CA 0.256 62.261 62.100 -0.158 0.000 0.950 480 T CB -0.575 68.245 68.868 -0.079 0.000 0.955 480 T HN 0.318 nan 8.240 nan 0.000 0.471 481 F N 3.175 123.094 119.950 -0.052 0.000 2.466 481 F HA 0.549 5.077 4.527 0.000 0.000 0.363 481 F C 1.326 177.088 175.800 -0.064 0.000 1.109 481 F CA 0.264 58.224 58.000 -0.066 0.000 1.161 481 F CB 0.284 39.265 39.000 -0.031 0.000 1.117 481 F HN 0.786 nan 8.300 nan 0.000 0.539 482 G N 3.932 112.727 108.800 -0.008 0.000 2.317 482 G HA2 0.193 4.153 3.960 0.000 0.000 0.293 482 G HA3 0.193 4.153 3.960 0.000 0.000 0.293 482 G C -2.610 172.174 174.900 -0.192 0.000 1.287 482 G CA -0.764 44.302 45.100 -0.057 0.000 0.850 482 G HN 0.200 nan 8.290 nan 0.000 0.515 483 P HA 0.103 nan 4.420 nan 0.000 0.231 483 P C -0.104 177.055 177.300 -0.234 0.000 1.168 483 P CA 0.599 63.501 63.100 -0.329 0.000 0.779 483 P CB 0.107 31.519 31.700 -0.481 0.000 0.844 484 Y N 0.763 121.091 120.300 0.048 0.000 2.354 484 Y HA 0.306 4.857 4.550 0.000 0.000 0.322 484 Y C 1.484 177.483 175.900 0.166 0.000 1.253 484 Y CA -0.901 57.265 58.100 0.109 0.000 1.272 484 Y CB 0.891 39.452 38.460 0.168 0.000 1.255 484 Y HN -0.111 nan 8.280 nan 0.000 0.500 485 S N 0.165 116.077 115.700 0.354 0.000 2.664 485 S HA 0.970 5.440 4.470 0.000 0.000 0.304 485 S C -0.083 174.687 174.600 0.282 0.000 1.099 485 S CA -0.234 58.134 58.200 0.280 0.000 1.003 485 S CB 1.978 65.276 63.200 0.164 0.000 1.092 485 S HN 1.258 nan 8.310 nan 0.000 0.525 486 G N 0.328 109.264 108.800 0.227 0.000 2.340 486 G HA2 0.349 4.309 3.960 0.000 0.000 0.282 486 G HA3 0.349 4.309 3.960 0.000 0.000 0.282 486 G C -1.677 173.209 174.900 -0.024 0.000 1.312 486 G CA -1.073 44.042 45.100 0.026 0.000 0.942 486 G HN 0.840 nan 8.290 nan 0.000 0.495 487 R N 0.078 120.414 120.500 -0.273 0.000 2.207 487 R HA 0.756 5.097 4.340 0.000 0.000 0.334 487 R C -1.118 174.959 176.300 -0.371 0.000 1.013 487 R CA -0.506 55.449 56.100 -0.241 0.000 0.858 487 R CB -0.232 29.861 30.300 -0.344 0.000 1.094 487 R HN 0.543 nan 8.270 nan 0.000 0.457 488 Y N 2.225 122.594 120.300 0.115 0.000 3.013 488 Y HA 0.660 5.210 4.550 0.000 0.000 0.310 488 Y C 0.009 176.041 175.900 0.221 0.000 1.450 488 Y CA -0.394 57.818 58.100 0.187 0.000 1.091 488 Y CB 1.288 39.866 38.460 0.197 0.000 1.373 488 Y HN 0.375 nan 8.280 nan 0.000 0.590 489 V N -2.413 117.653 119.914 0.254 0.000 3.206 489 V HA 0.691 4.811 4.120 0.000 0.000 0.305 489 V C -2.083 174.145 176.094 0.223 0.000 1.257 489 V CA -1.088 61.322 62.300 0.183 0.000 1.057 489 V CB 2.613 34.415 31.823 -0.034 0.000 1.075 489 V HN 0.942 nan 8.190 nan 0.000 0.443 490 W N 2.776 124.181 121.300 0.176 0.000 3.256 490 W HA 0.933 5.593 4.660 0.000 0.000 0.324 490 W C -1.470 175.220 176.519 0.285 0.000 1.196 490 W CA -0.208 57.238 57.345 0.169 0.000 1.206 490 W CB 0.821 30.451 29.460 0.284 0.000 1.385 490 W HN 1.308 nan 8.180 nan 0.000 0.522 491 H N 0.041 119.220 119.070 0.181 0.000 2.904 491 H HA 0.395 4.951 4.556 0.000 0.000 0.290 491 H C -1.541 173.912 175.328 0.209 0.000 1.437 491 H CA -0.954 55.079 56.048 -0.025 0.000 1.147 491 H CB 0.830 30.578 29.762 -0.023 0.000 1.824 491 H HN 0.704 nan 8.280 nan 0.000 0.505 492 C N 1.519 120.994 119.300 0.291 0.000 2.593 492 C HA 0.195 4.656 4.460 0.000 0.000 0.409 492 C C 1.104 176.386 174.990 0.486 0.000 1.304 492 C CA -0.150 59.088 59.018 0.367 0.000 2.007 492 C CB -0.685 27.274 27.740 0.366 0.000 2.614 492 C HN 0.974 nan 8.230 nan 0.000 0.585 493 H N 4.216 123.523 119.070 0.395 0.000 2.538 493 H HA 0.314 4.870 4.556 0.000 0.000 0.286 493 H C 0.231 175.707 175.328 0.247 0.000 1.035 493 H CA 0.313 56.601 56.048 0.399 0.000 1.169 493 H CB -0.007 29.992 29.762 0.396 0.000 1.417 493 H HN 0.634 nan 8.280 nan 0.000 0.567 494 I N 2.558 123.275 120.570 0.245 0.000 2.281 494 I HA -0.061 4.109 4.170 0.000 0.000 0.293 494 I C 1.401 177.528 176.117 0.017 0.000 1.085 494 I CA -0.203 61.122 61.300 0.040 0.000 1.257 494 I CB 1.009 38.832 38.000 -0.295 0.000 1.430 494 I HN 0.135 nan 8.210 nan 0.000 0.489 495 L N 4.438 125.682 121.223 0.036 0.000 2.064 495 L HA -0.264 4.076 4.340 0.000 0.000 0.216 495 L C 2.068 178.933 176.870 -0.007 0.000 1.077 495 L CA 1.551 56.373 54.840 -0.029 0.000 0.766 495 L CB -0.595 41.443 42.059 -0.035 0.000 0.890 495 L HN 0.578 nan 8.230 nan 0.000 0.435 496 E N -0.679 119.537 120.200 0.025 0.000 2.160 496 E HA -0.183 4.167 4.350 0.000 0.000 0.195 496 E C 1.992 178.728 176.600 0.227 0.000 0.991 496 E CA 1.227 57.684 56.400 0.096 0.000 0.810 496 E CB -0.258 29.513 29.700 0.117 0.000 0.742 496 E HN 0.619 nan 8.360 nan 0.000 0.466 497 H N -0.823 118.307 119.070 0.099 0.000 2.355 497 H HA 0.054 4.611 4.556 0.000 0.000 0.303 497 H C 2.048 177.412 175.328 0.060 0.000 1.061 497 H CA 0.718 56.834 56.048 0.112 0.000 1.368 497 H CB 0.184 30.044 29.762 0.164 0.000 1.412 497 H HN 0.153 nan 8.280 nan 0.000 0.523 498 E N 1.021 121.310 120.200 0.149 0.000 2.070 498 E HA -0.227 4.123 4.350 0.000 0.000 0.197 498 E C 1.270 177.821 176.600 -0.082 0.000 1.004 498 E CA 1.581 57.968 56.400 -0.022 0.000 0.805 498 E CB 0.079 29.673 29.700 -0.177 0.000 0.744 498 E HN 0.409 nan 8.360 nan 0.000 0.451 499 D N -0.766 119.599 120.400 -0.059 0.000 2.264 499 D HA -0.143 4.498 4.640 0.000 0.000 0.208 499 D C 0.169 176.512 176.300 0.071 0.000 0.966 499 D CA 0.743 54.700 54.000 -0.073 0.000 0.864 499 D CB 0.015 40.747 40.800 -0.113 0.000 0.933 499 D HN 0.201 nan 8.370 nan 0.000 0.499 500 Y N 1.441 121.719 120.300 -0.037 0.000 2.806 500 Y HA 0.185 4.735 4.550 0.000 0.000 0.364 500 Y C -0.183 175.713 175.900 -0.007 0.000 1.101 500 Y CA -1.515 56.579 58.100 -0.009 0.000 1.256 500 Y CB -0.499 37.970 38.460 0.014 0.000 1.363 500 Y HN -0.218 nan 8.280 nan 0.000 0.592 501 D N 1.353 121.810 120.400 0.094 0.000 3.039 501 D HA -0.309 4.331 4.640 0.000 0.000 0.222 501 D C 0.677 176.953 176.300 -0.039 0.000 1.179 501 D CA 1.284 55.288 54.000 0.005 0.000 0.880 501 D CB -1.085 39.688 40.800 -0.046 0.000 1.115 501 D HN 0.613 nan 8.370 nan 0.000 0.416 502 M N 0.235 119.817 119.600 -0.030 0.000 3.533 502 M HA 0.258 4.738 4.480 0.000 0.000 0.217 502 M C -0.350 175.909 176.300 -0.068 0.000 1.269 502 M CA 0.109 55.376 55.300 -0.056 0.000 1.435 502 M CB -0.010 32.592 32.600 0.004 0.000 1.105 502 M HN 0.155 nan 8.290 nan 0.000 0.555 503 M N 0.988 120.543 119.600 -0.075 0.000 2.371 503 M HA 0.531 5.012 4.480 0.000 0.000 0.287 503 M C -1.788 174.577 176.300 0.108 0.000 1.149 503 M CA -0.591 54.677 55.300 -0.052 0.000 0.929 503 M CB 1.707 34.223 32.600 -0.140 0.000 1.683 503 M HN 0.166 nan 8.290 nan 0.000 0.470 504 R N 3.966 124.439 120.500 -0.046 0.000 2.744 504 R HA 0.683 5.023 4.340 0.000 0.000 0.279 504 R C -2.884 173.529 176.300 0.188 0.000 0.977 504 R CA -1.631 54.496 56.100 0.045 0.000 0.906 504 R CB 2.211 32.429 30.300 -0.137 0.000 1.197 504 R HN 0.462 nan 8.270 nan 0.000 0.463 505 P HA 0.220 nan 4.420 nan 0.000 0.274 505 P C -0.762 176.700 177.300 0.270 0.000 1.237 505 P CA -0.329 62.811 63.100 0.066 0.000 0.793 505 P CB 1.078 32.623 31.700 -0.259 0.000 0.977 506 M N 1.832 121.621 119.600 0.316 0.000 2.124 506 M HA 0.261 4.741 4.480 0.000 0.000 0.280 506 M C -1.519 174.931 176.300 0.250 0.000 0.954 506 M CA -0.434 55.065 55.300 0.332 0.000 0.958 506 M CB 1.297 34.177 32.600 0.466 0.000 1.611 506 M HN 0.117 nan 8.290 nan 0.000 0.449 507 D N 6.169 126.654 120.400 0.142 0.000 2.317 507 D HA 0.375 5.016 4.640 0.000 0.000 0.234 507 D C -0.475 175.880 176.300 0.092 0.000 1.112 507 D CA 0.067 54.134 54.000 0.111 0.000 0.840 507 D CB 1.598 42.427 40.800 0.048 0.000 1.078 507 D HN 0.640 nan 8.370 nan 0.000 0.486 508 I N 2.893 123.563 120.570 0.167 0.000 2.287 508 I HA 0.026 4.196 4.170 0.000 0.000 0.290 508 I C 1.156 177.337 176.117 0.107 0.000 1.069 508 I CA -0.400 60.976 61.300 0.127 0.000 1.237 508 I CB 0.601 38.740 38.000 0.232 0.000 1.418 508 I HN 0.206 nan 8.210 nan 0.000 0.481 509 T N 0.372 114.958 114.554 0.052 0.000 2.899 509 T HA 0.148 4.498 4.350 0.000 0.000 0.295 509 T C 0.256 174.986 174.700 0.049 0.000 1.033 509 T CA -0.420 61.705 62.100 0.043 0.000 1.084 509 T CB 2.472 71.350 68.868 0.017 0.000 0.979 509 T HN 0.517 nan 8.240 nan 0.000 0.532 510 D N 1.905 122.332 120.400 0.045 0.000 3.208 510 D HA 0.507 5.147 4.640 0.000 0.000 0.281 510 D C -0.911 175.407 176.300 0.030 0.000 1.328 510 D CA 1.263 55.289 54.000 0.044 0.000 1.102 510 D CB -0.160 40.671 40.800 0.052 0.000 1.267 510 D HN 0.993 nan 8.370 nan 0.000 0.405 511 P HA 0.000 nan 4.420 nan 0.000 0.216 511 P CA 0.000 nan 63.100 nan 0.000 0.800 511 P CB 0.000 nan 31.700 nan 0.000 0.726