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 1w6w_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 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 L N 1.351 122.587 121.223 0.022 0.000 2.456 3 L HA 0.373 4.706 4.340 -0.012 0.000 0.272 3 L C 1.037 177.899 176.870 -0.013 0.000 1.189 3 L CA -0.430 54.338 54.840 -0.119 0.000 0.846 3 L CB 0.387 42.189 42.059 -0.428 0.000 1.111 3 L HN 0.756 nan 8.230 nan 0.000 0.475 4 E N 3.762 123.987 120.200 0.043 0.000 2.324 4 E HA 0.078 4.421 4.350 -0.012 0.000 0.271 4 E C -0.671 176.016 176.600 0.146 0.000 1.028 4 E CA -0.471 55.972 56.400 0.072 0.000 0.890 4 E CB 0.672 30.445 29.700 0.122 0.000 1.004 4 E HN 0.375 nan 8.360 nan 0.000 0.431 5 K N 3.701 123.979 120.400 -0.203 0.000 2.270 5 K HA 0.116 4.429 4.320 -0.012 0.000 0.276 5 K C -0.339 176.050 176.600 -0.352 0.000 1.023 5 K CA -0.083 55.875 56.287 -0.548 0.000 0.955 5 K CB 0.370 31.973 32.500 -1.495 0.000 0.975 5 K HN 0.625 nan 8.250 nan 0.000 0.471 6 F N -0.118 119.967 119.950 0.225 0.000 3.056 6 F HA -0.229 4.292 4.527 -0.010 0.000 0.301 6 F C 0.888 176.840 175.800 0.253 0.000 0.907 6 F CA -0.118 58.010 58.000 0.214 0.000 1.113 6 F CB -2.067 36.994 39.000 0.101 0.000 1.123 6 F HN 0.384 nan 8.300 nan 0.000 0.661 7 V N -4.791 115.329 119.914 0.344 0.000 3.645 7 V HA 0.288 4.401 4.120 -0.012 0.000 0.275 7 V C 0.677 176.916 176.094 0.242 0.000 1.356 7 V CA 0.509 62.955 62.300 0.242 0.000 1.051 7 V CB 0.658 32.525 31.823 0.073 0.000 0.828 7 V HN 0.248 nan 8.190 nan 0.000 0.441 8 D N 1.962 122.438 120.400 0.128 0.000 2.256 8 D HA 0.650 5.283 4.640 -0.012 0.000 0.246 8 D C 0.001 176.045 176.300 -0.427 0.000 1.042 8 D CA 0.214 54.175 54.000 -0.064 0.000 0.841 8 D CB 2.443 43.183 40.800 -0.101 0.000 1.223 8 D HN 0.438 nan 8.370 nan 0.000 0.470 9 A N 1.815 124.244 122.820 -0.651 0.000 2.462 9 A HA 0.153 4.466 4.320 -0.012 0.000 0.243 9 A C 0.150 177.465 177.584 -0.448 0.000 1.076 9 A CA -0.357 51.121 52.037 -0.930 0.000 0.773 9 A CB 0.246 18.949 19.000 -0.496 0.000 1.010 9 A HN 0.568 nan 8.150 nan 0.000 0.493 10 L N 4.350 125.345 121.223 -0.381 0.000 2.562 10 L HA 0.309 4.642 4.340 -0.012 0.000 0.271 10 L C -2.047 174.740 176.870 -0.139 0.000 1.167 10 L CA -0.931 53.789 54.840 -0.200 0.000 0.917 10 L CB 0.020 41.997 42.059 -0.137 0.000 1.187 10 L HN 0.421 nan 8.230 nan 0.000 0.482 11 P HA 0.181 nan 4.420 nan 0.000 0.271 11 P C -1.010 176.250 177.300 -0.066 0.000 1.216 11 P CA -0.082 62.961 63.100 -0.095 0.000 0.776 11 P CB 0.525 32.155 31.700 -0.115 0.000 0.881 12 I N 4.002 124.550 120.570 -0.037 0.000 2.359 12 I HA 0.253 4.416 4.170 -0.012 0.000 0.284 12 I C -2.128 173.980 176.117 -0.015 0.000 1.018 12 I CA -2.739 58.555 61.300 -0.010 0.000 1.173 12 I CB 0.531 38.537 38.000 0.011 0.000 1.326 12 I HN 0.153 nan 8.210 nan 0.000 0.462 13 P HA 0.060 nan 4.420 nan 0.000 0.264 13 P C -0.324 176.987 177.300 0.019 0.000 1.193 13 P CA -0.018 63.080 63.100 -0.004 0.000 0.763 13 P CB 0.460 32.161 31.700 0.002 0.000 0.810 14 D N 1.362 121.776 120.400 0.024 0.000 2.443 14 D HA 0.003 4.636 4.640 -0.012 0.000 0.234 14 D C 0.288 176.615 176.300 0.044 0.000 1.172 14 D CA 0.708 54.728 54.000 0.033 0.000 0.878 14 D CB 0.149 40.973 40.800 0.039 0.000 1.204 14 D HN 0.216 nan 8.370 nan 0.000 0.453 15 T N 2.106 116.684 114.554 0.041 0.000 2.794 15 T HA 0.164 4.507 4.350 -0.012 0.000 0.296 15 T C 0.408 175.140 174.700 0.053 0.000 0.949 15 T CA -0.666 61.459 62.100 0.042 0.000 1.101 15 T CB 0.454 69.346 68.868 0.041 0.000 0.905 15 T HN 0.127 nan 8.240 nan 0.000 0.516 16 L N 4.809 126.054 121.223 0.036 0.000 2.540 16 L HA 0.150 4.483 4.340 -0.012 0.000 0.276 16 L C 0.306 177.291 176.870 0.192 0.000 1.212 16 L CA 0.625 55.503 54.840 0.064 0.000 0.893 16 L CB -0.006 42.004 42.059 -0.081 0.000 1.138 16 L HN 0.498 nan 8.230 nan 0.000 0.491 17 K N 6.578 127.092 120.400 0.190 0.000 2.156 17 K HA 0.436 4.749 4.320 -0.012 0.000 0.271 17 K C -2.277 174.425 176.600 0.170 0.000 0.995 17 K CA -1.711 54.680 56.287 0.174 0.000 0.890 17 K CB 0.710 33.260 32.500 0.083 0.000 1.073 17 K HN 0.450 nan 8.250 nan 0.000 0.454 18 P HA -0.030 nan 4.420 nan 0.000 0.269 18 P C 0.726 177.929 177.300 -0.163 0.000 1.209 18 P CA -0.234 62.603 63.100 -0.437 0.000 0.776 18 P CB 0.647 32.029 31.700 -0.530 0.000 0.876 19 V N 0.813 120.640 119.914 -0.145 0.000 2.379 19 V HA -0.116 3.997 4.120 -0.012 0.000 0.245 19 V C 1.039 177.160 176.094 0.045 0.000 1.044 19 V CA 1.756 64.058 62.300 0.004 0.000 1.036 19 V CB -0.557 31.311 31.823 0.075 0.000 0.664 19 V HN 0.571 nan 8.190 nan 0.000 0.453 20 Q N -0.454 119.381 119.800 0.057 0.000 2.421 20 Q HA 0.631 4.963 4.340 -0.012 0.000 0.280 20 Q C -1.150 174.828 176.000 -0.038 0.000 1.085 20 Q CA -0.327 55.487 55.803 0.019 0.000 0.807 20 Q CB 3.030 31.784 28.738 0.027 0.000 1.405 20 Q HN 0.436 nan 8.270 nan 0.000 0.419 21 Q N 0.872 120.647 119.800 -0.041 0.000 2.295 21 Q HA 0.542 4.874 4.340 -0.012 0.000 0.268 21 Q C -1.597 174.390 176.000 -0.021 0.000 1.010 21 Q CA -0.157 55.620 55.803 -0.044 0.000 0.856 21 Q CB 2.044 30.741 28.738 -0.067 0.000 1.349 21 Q HN 0.853 nan 8.270 nan 0.000 0.412 22 S N 1.803 117.498 115.700 -0.007 0.000 2.732 22 S HA 0.403 4.866 4.470 -0.012 0.000 0.293 22 S C 0.423 175.031 174.600 0.013 0.000 1.159 22 S CA -0.692 57.507 58.200 -0.002 0.000 0.847 22 S CB 1.483 64.679 63.200 -0.008 0.000 1.169 22 S HN 0.777 nan 8.310 nan 0.000 0.501 23 K N 0.223 120.632 120.400 0.014 0.000 2.152 23 K HA -0.113 4.200 4.320 -0.012 0.000 0.206 23 K C 1.121 177.743 176.600 0.036 0.000 1.048 23 K CA 1.907 58.208 56.287 0.023 0.000 0.933 23 K CB -0.268 32.243 32.500 0.018 0.000 0.721 23 K HN 0.642 nan 8.250 nan 0.000 0.447 24 E N 0.201 120.421 120.200 0.033 0.000 2.318 24 E HA 0.053 4.396 4.350 -0.012 0.000 0.193 24 E C -0.222 176.426 176.600 0.079 0.000 0.998 24 E CA 0.566 56.995 56.400 0.048 0.000 0.859 24 E CB 0.467 30.183 29.700 0.028 0.000 0.812 24 E HN 0.095 nan 8.360 nan 0.000 0.492 25 K N -0.483 119.962 120.400 0.074 0.000 2.557 25 K HA 0.326 4.639 4.320 -0.012 0.000 0.261 25 K C -1.565 175.095 176.600 0.101 0.000 0.932 25 K CA -0.382 55.978 56.287 0.122 0.000 0.829 25 K CB 1.821 34.368 32.500 0.078 0.000 1.358 25 K HN -0.159 nan 8.250 nan 0.000 0.430 26 T N 2.762 117.408 114.554 0.152 0.000 2.824 26 T HA 0.319 4.662 4.350 -0.012 0.000 0.282 26 T C -1.772 172.991 174.700 0.104 0.000 0.993 26 T CA -0.444 61.681 62.100 0.042 0.000 0.967 26 T CB 0.572 69.438 68.868 -0.002 0.000 0.960 26 T HN 0.445 nan 8.240 nan 0.000 0.441 27 Y N 3.401 123.584 120.300 -0.193 0.000 2.331 27 Y HA 0.613 5.156 4.550 -0.012 0.000 0.334 27 Y C -1.864 173.880 175.900 -0.261 0.000 0.960 27 Y CA -1.312 56.717 58.100 -0.117 0.000 1.130 27 Y CB 0.779 39.185 38.460 -0.091 0.000 1.164 27 Y HN 0.609 nan 8.280 nan 0.000 0.458 28 Y N 3.174 123.107 120.300 -0.613 0.000 2.509 28 Y HA 0.557 5.100 4.550 -0.012 0.000 0.341 28 Y C -0.377 175.030 175.900 -0.821 0.000 1.038 28 Y CA -1.034 56.717 58.100 -0.581 0.000 1.089 28 Y CB 1.968 40.196 38.460 -0.387 0.000 1.241 28 Y HN 0.504 nan 8.280 nan 0.000 0.468 29 E N 1.383 121.378 120.200 -0.341 0.000 2.234 29 E HA 0.645 4.988 4.350 -0.012 0.000 0.266 29 E C -1.636 174.884 176.600 -0.133 0.000 0.877 29 E CA -0.833 55.407 56.400 -0.267 0.000 0.758 29 E CB 2.745 32.360 29.700 -0.141 0.000 1.170 29 E HN 0.253 nan 8.360 nan 0.000 0.415 30 V N 2.288 122.137 119.914 -0.108 0.000 2.577 30 V HA 0.372 4.485 4.120 -0.012 0.000 0.303 30 V C -0.515 175.720 176.094 0.235 0.000 1.042 30 V CA -0.656 61.687 62.300 0.071 0.000 0.872 30 V CB 2.178 34.040 31.823 0.065 0.000 0.998 30 V HN 0.691 nan 8.190 nan 0.000 0.423 31 T N 5.975 120.672 114.554 0.238 0.000 2.786 31 T HA 0.545 4.888 4.350 -0.012 0.000 0.283 31 T C -0.098 174.737 174.700 0.224 0.000 0.992 31 T CA -0.433 61.792 62.100 0.208 0.000 0.954 31 T CB 1.140 70.077 68.868 0.115 0.000 0.934 31 T HN 0.509 nan 8.240 nan 0.000 0.440 32 M N 3.402 123.117 119.600 0.191 0.000 2.227 32 M HA 0.289 4.761 4.480 -0.012 0.000 0.349 32 M C 0.309 176.550 176.300 -0.098 0.000 1.443 32 M CA 0.419 55.738 55.300 0.031 0.000 1.110 32 M CB 0.209 32.773 32.600 -0.061 0.000 1.773 32 M HN 0.520 nan 8.290 nan 0.000 0.463 33 E N 1.497 121.639 120.200 -0.097 0.000 2.317 33 E HA 0.263 4.606 4.350 -0.012 0.000 0.270 33 E C -1.344 175.176 176.600 -0.134 0.000 0.885 33 E CA -0.815 55.511 56.400 -0.123 0.000 0.760 33 E CB 2.351 32.040 29.700 -0.018 0.000 1.227 33 E HN 0.557 nan 8.360 nan 0.000 0.434 34 E N 1.610 121.708 120.200 -0.171 0.000 2.344 34 E HA 0.253 4.596 4.350 -0.012 0.000 0.270 34 E C -0.909 175.679 176.600 -0.020 0.000 1.021 34 E CA -0.308 56.084 56.400 -0.014 0.000 0.887 34 E CB 0.378 30.082 29.700 0.007 0.000 0.997 34 E HN 0.594 nan 8.360 nan 0.000 0.429 35 C N 1.158 120.446 119.300 -0.021 0.000 3.332 35 C HA 0.797 5.250 4.460 -0.012 0.000 0.329 35 C C -0.459 174.406 174.990 -0.209 0.000 1.434 35 C CA -0.771 58.181 59.018 -0.111 0.000 1.314 35 C CB 0.972 28.683 27.740 -0.049 0.000 1.664 35 C HN 0.754 nan 8.230 nan 0.000 0.457 36 T N -0.974 113.362 114.554 -0.364 0.000 2.824 36 T HA 0.792 5.135 4.350 -0.012 0.000 0.282 36 T C -1.137 173.238 174.700 -0.541 0.000 0.993 36 T CA -0.190 61.721 62.100 -0.316 0.000 0.967 36 T CB 1.097 69.855 68.868 -0.182 0.000 0.960 36 T HN 0.912 nan 8.240 nan 0.000 0.441 37 H N 1.170 120.253 119.070 0.021 0.000 2.851 37 H HA 0.386 4.935 4.556 -0.012 0.000 0.372 37 H C -0.857 174.499 175.328 0.046 0.000 1.158 37 H CA -0.667 55.411 56.048 0.051 0.000 1.159 37 H CB 2.318 32.142 29.762 0.104 0.000 1.757 37 H HN 0.722 nan 8.280 nan 0.000 0.546 38 Q N 2.282 122.185 119.800 0.172 0.000 2.288 38 Q HA 0.201 4.534 4.340 -0.012 0.000 0.258 38 Q C 0.362 176.435 176.000 0.123 0.000 0.957 38 Q CA -0.295 55.576 55.803 0.112 0.000 0.919 38 Q CB 0.698 29.482 28.738 0.077 0.000 1.185 38 Q HN 0.603 nan 8.270 nan 0.000 0.408 39 L N 2.944 124.239 121.223 0.120 0.000 2.554 39 L HA 0.237 4.570 4.340 -0.012 0.000 0.225 39 L C 0.538 177.494 176.870 0.143 0.000 1.104 39 L CA 0.065 54.977 54.840 0.120 0.000 0.866 39 L CB 0.195 42.319 42.059 0.108 0.000 1.047 39 L HN 0.631 nan 8.230 nan 0.000 0.468 40 H N -0.786 118.299 119.070 0.026 0.000 3.085 40 H HA 0.131 4.680 4.556 -0.012 0.000 0.356 40 H C 0.279 175.630 175.328 0.039 0.000 1.178 40 H CA -0.548 55.518 56.048 0.029 0.000 1.214 40 H CB 1.743 31.520 29.762 0.026 0.000 1.881 40 H HN -0.125 nan 8.280 nan 0.000 0.538 41 R N 1.535 121.804 120.500 -0.385 0.000 2.165 41 R HA -0.172 4.161 4.340 -0.012 0.000 0.254 41 R C -0.148 176.154 176.300 0.003 0.000 1.153 41 R CA 2.486 58.467 56.100 -0.199 0.000 0.971 41 R CB 0.034 30.161 30.300 -0.288 0.000 0.878 41 R HN 0.505 nan 8.270 nan 0.000 0.449 42 D N -0.129 120.400 120.400 0.214 0.000 2.342 42 D HA 0.141 4.774 4.640 -0.012 0.000 0.221 42 D C -0.148 176.263 176.300 0.185 0.000 1.101 42 D CA 0.264 54.405 54.000 0.236 0.000 0.837 42 D CB 0.228 41.200 40.800 0.287 0.000 0.938 42 D HN 0.214 nan 8.370 nan 0.000 0.508 43 L N 1.026 122.353 121.223 0.172 0.000 2.334 43 L HA 0.407 4.740 4.340 -0.012 0.000 0.273 43 L C -2.243 174.669 176.870 0.070 0.000 1.013 43 L CA -2.135 52.767 54.840 0.104 0.000 0.816 43 L CB 1.958 44.078 42.059 0.102 0.000 1.278 43 L HN -0.310 nan 8.230 nan 0.000 0.431 44 P HA 0.134 nan 4.420 nan 0.000 0.269 44 P C -2.552 174.766 177.300 0.028 0.000 1.215 44 P CA -1.153 61.965 63.100 0.030 0.000 0.780 44 P CB -0.379 31.332 31.700 0.019 0.000 0.898 45 P HA 0.020 nan 4.420 nan 0.000 0.264 45 P C -0.377 176.917 177.300 -0.011 0.000 1.183 45 P CA 0.708 63.813 63.100 0.009 0.000 0.763 45 P CB 0.005 31.695 31.700 -0.017 0.000 0.807 46 T N 4.086 118.637 114.554 -0.005 0.000 2.799 46 T HA 0.230 4.573 4.350 -0.012 0.000 0.286 46 T C 0.246 174.885 174.700 -0.100 0.000 0.973 46 T CA -0.606 61.472 62.100 -0.037 0.000 1.035 46 T CB 0.498 69.359 68.868 -0.012 0.000 0.932 46 T HN 0.257 nan 8.240 nan 0.000 0.469 47 R N 3.974 124.370 120.500 -0.173 0.000 2.401 47 R HA 0.396 4.729 4.340 -0.012 0.000 0.299 47 R C -1.178 174.875 176.300 -0.411 0.000 1.064 47 R CA 0.110 56.032 56.100 -0.296 0.000 1.000 47 R CB -0.146 29.914 30.300 -0.401 0.000 0.973 47 R HN 0.608 nan 8.270 nan 0.000 0.438 48 L N 3.705 124.759 121.223 -0.282 0.000 2.409 48 L HA 0.501 4.834 4.340 -0.012 0.000 0.255 48 L C -1.178 175.775 176.870 0.139 0.000 1.027 48 L CA -1.078 53.667 54.840 -0.157 0.000 0.834 48 L CB 1.882 43.881 42.059 -0.100 0.000 1.426 48 L HN 0.494 nan 8.230 nan 0.000 0.411 49 W N 0.721 121.968 121.300 -0.088 0.000 2.429 49 W HA 0.725 5.379 4.660 -0.011 0.000 0.314 49 W C 0.232 176.690 176.519 -0.102 0.000 1.062 49 W CA -1.323 55.971 57.345 -0.086 0.000 1.211 49 W CB 1.547 30.966 29.460 -0.069 0.000 1.305 49 W HN 0.420 nan 8.180 nan 0.000 0.476 50 G N 2.141 111.015 108.800 0.123 0.000 2.638 50 G HA2 0.516 4.469 3.960 -0.012 0.000 0.302 50 G HA3 0.516 4.469 3.960 -0.012 0.000 0.302 50 G C -2.061 172.878 174.900 0.066 0.000 1.365 50 G CA -0.769 44.401 45.100 0.116 0.000 0.987 50 G HN 0.140 nan 8.290 nan 0.000 0.495 51 Y N 1.415 121.886 120.300 0.285 0.000 2.544 51 Y HA 0.084 4.627 4.550 -0.012 0.000 0.330 51 Y C 1.341 177.396 175.900 0.257 0.000 1.136 51 Y CA 0.033 58.322 58.100 0.315 0.000 1.417 51 Y CB 0.602 39.350 38.460 0.479 0.000 1.229 51 Y HN 0.602 nan 8.280 nan 0.000 0.532 52 N N 1.984 120.902 118.700 0.362 0.000 2.678 52 N HA -0.210 4.523 4.740 -0.012 0.000 0.249 52 N C 0.984 176.616 175.510 0.203 0.000 1.119 52 N CA 1.501 54.691 53.050 0.234 0.000 0.718 52 N CB -1.168 37.444 38.487 0.208 0.000 1.060 52 N HN 1.125 nan 8.380 nan 0.000 0.552 53 G N -1.804 107.117 108.800 0.202 0.000 2.160 53 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.251 53 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.251 53 G C -0.131 174.977 174.900 0.347 0.000 1.008 53 G CA 0.636 45.861 45.100 0.209 0.000 0.724 53 G HN 0.458 nan 8.290 nan 0.000 0.514 54 L N -1.145 120.256 121.223 0.298 0.000 2.354 54 L HA 0.834 5.167 4.340 -0.012 0.000 0.269 54 L C -0.570 176.444 176.870 0.239 0.000 1.005 54 L CA -1.343 53.618 54.840 0.201 0.000 0.819 54 L CB 1.986 44.127 42.059 0.137 0.000 1.311 54 L HN 0.060 nan 8.230 nan 0.000 0.423 55 F N 4.094 123.978 119.950 -0.110 0.000 2.577 55 F HA 0.626 5.146 4.527 -0.012 0.000 0.344 55 F C -2.488 173.257 175.800 -0.092 0.000 1.145 55 F CA -2.396 55.575 58.000 -0.047 0.000 0.996 55 F CB 1.199 40.199 39.000 -0.001 0.000 1.248 55 F HN 0.175 nan 8.300 nan 0.000 0.447 56 P HA 0.305 nan 4.420 nan 0.000 0.275 56 P C 0.080 177.429 177.300 0.081 0.000 1.270 56 P CA -0.258 62.726 63.100 -0.193 0.000 0.791 56 P CB 0.507 32.076 31.700 -0.219 0.000 1.089 57 G N 0.275 109.222 108.800 0.244 0.000 2.667 57 G HA2 0.313 4.266 3.960 -0.012 0.000 0.250 57 G HA3 0.313 4.266 3.960 -0.012 0.000 0.250 57 G C -2.343 172.724 174.900 0.278 0.000 1.212 57 G CA -0.846 44.491 45.100 0.395 0.000 0.874 57 G HN 0.374 nan 8.290 nan 0.000 0.561 58 P HA 0.122 nan 4.420 nan 0.000 0.269 58 P C 0.012 177.450 177.300 0.230 0.000 1.209 58 P CA 0.042 63.261 63.100 0.199 0.000 0.776 58 P CB 0.492 32.286 31.700 0.155 0.000 0.876 59 T N 3.343 117.978 114.554 0.134 0.000 2.794 59 T HA 0.360 4.703 4.350 -0.012 0.000 0.296 59 T C 0.539 175.259 174.700 0.034 0.000 0.949 59 T CA -0.011 62.162 62.100 0.122 0.000 1.101 59 T CB -0.200 68.712 68.868 0.074 0.000 0.905 59 T HN 0.195 nan 8.240 nan 0.000 0.516 60 I N 3.449 124.011 120.570 -0.014 0.000 2.359 60 I HA 0.334 4.497 4.170 -0.012 0.000 0.294 60 I C 0.430 176.333 176.117 -0.357 0.000 0.987 60 I CA -0.536 60.594 61.300 -0.284 0.000 1.225 60 I CB 1.313 39.044 38.000 -0.448 0.000 1.366 60 I HN 0.524 nan 8.210 nan 0.000 0.466 61 E N 6.016 126.067 120.200 -0.247 0.000 2.199 61 E HA 0.577 4.920 4.350 -0.012 0.000 0.265 61 E C -1.114 175.422 176.600 -0.107 0.000 0.882 61 E CA -0.637 55.669 56.400 -0.157 0.000 0.759 61 E CB 2.859 32.608 29.700 0.080 0.000 1.148 61 E HN 0.449 nan 8.360 nan 0.000 0.412 62 V N -0.343 119.478 119.914 -0.155 0.000 3.130 62 V HA 0.588 4.701 4.120 -0.012 0.000 0.310 62 V C -0.853 175.273 176.094 0.053 0.000 1.158 62 V CA -1.081 61.199 62.300 -0.034 0.000 1.029 62 V CB 2.038 33.809 31.823 -0.086 0.000 1.057 62 V HN 0.493 nan 8.190 nan 0.000 0.436 63 K N 1.060 121.514 120.400 0.090 0.000 2.095 63 K HA 0.520 4.833 4.320 -0.012 0.000 0.252 63 K C -0.156 176.493 176.600 0.081 0.000 0.977 63 K CA -0.834 55.513 56.287 0.100 0.000 0.900 63 K CB 1.507 34.060 32.500 0.089 0.000 1.060 63 K HN 0.805 nan 8.250 nan 0.000 0.449 64 R N 1.759 122.302 120.500 0.072 0.000 2.585 64 R HA -0.116 4.217 4.340 -0.012 0.000 0.275 64 R C -0.289 176.048 176.300 0.061 0.000 1.018 64 R CA 0.534 56.668 56.100 0.057 0.000 1.072 64 R CB 0.045 30.369 30.300 0.040 0.000 0.953 64 R HN 0.714 nan 8.270 nan 0.000 0.419 65 N N 0.583 119.320 118.700 0.063 0.000 2.815 65 N HA -0.244 4.489 4.740 -0.012 0.000 0.247 65 N C -0.718 174.845 175.510 0.087 0.000 1.030 65 N CA 1.551 54.642 53.050 0.068 0.000 0.881 65 N CB -0.988 37.531 38.487 0.053 0.000 1.134 65 N HN 0.797 nan 8.380 nan 0.000 0.582 66 E N 0.965 121.225 120.200 0.099 0.000 2.360 66 E HA 0.122 4.465 4.350 -0.012 0.000 0.269 66 E C -0.036 176.651 176.600 0.144 0.000 1.022 66 E CA -0.375 56.094 56.400 0.115 0.000 0.887 66 E CB 0.414 30.184 29.700 0.117 0.000 0.990 66 E HN 0.145 nan 8.360 nan 0.000 0.426 67 N N 3.938 122.732 118.700 0.158 0.000 2.521 67 N HA 0.162 4.895 4.740 -0.012 0.000 0.236 67 N C -1.728 173.915 175.510 0.222 0.000 1.067 67 N CA -0.287 52.882 53.050 0.198 0.000 0.939 67 N CB 0.749 39.365 38.487 0.216 0.000 1.201 67 N HN 0.136 nan 8.380 nan 0.000 0.511 68 V N 3.888 123.910 119.914 0.179 0.000 2.581 68 V HA 0.452 4.565 4.120 -0.012 0.000 0.303 68 V C -0.907 175.205 176.094 0.030 0.000 1.041 68 V CA -0.622 61.822 62.300 0.239 0.000 0.907 68 V CB 1.054 33.100 31.823 0.372 0.000 0.994 68 V HN 0.427 nan 8.190 nan 0.000 0.442 69 Y N 2.332 122.782 120.300 0.251 0.000 2.391 69 Y HA 0.703 5.246 4.550 -0.012 0.000 0.341 69 Y C -0.257 175.684 175.900 0.067 0.000 0.965 69 Y CA -0.836 57.364 58.100 0.167 0.000 1.067 69 Y CB 2.365 40.956 38.460 0.218 0.000 1.199 69 Y HN 0.335 nan 8.280 nan 0.000 0.450 70 V N 3.551 123.480 119.914 0.025 0.000 2.525 70 V HA 0.324 4.437 4.120 -0.012 0.000 0.299 70 V C -0.556 175.286 176.094 -0.420 0.000 1.034 70 V CA -1.443 60.638 62.300 -0.365 0.000 0.863 70 V CB 1.712 33.029 31.823 -0.843 0.000 0.999 70 V HN 0.620 nan 8.190 nan 0.000 0.423 71 K N 4.689 124.885 120.400 -0.340 0.000 2.250 71 K HA 0.266 4.579 4.320 -0.012 0.000 0.285 71 K C -1.181 175.339 176.600 -0.134 0.000 1.097 71 K CA -0.392 55.826 56.287 -0.115 0.000 0.913 71 K CB 0.362 32.903 32.500 0.069 0.000 1.179 71 K HN 0.646 nan 8.250 nan 0.000 0.462 72 W N 6.135 127.471 121.300 0.060 0.000 2.331 72 W HA 0.320 4.973 4.660 -0.012 0.000 0.306 72 W C -0.106 176.535 176.519 0.203 0.000 1.162 72 W CA -0.830 56.592 57.345 0.129 0.000 1.232 72 W CB 0.704 30.236 29.460 0.121 0.000 1.235 72 W HN 0.229 nan 8.180 nan 0.000 0.479 73 M N 3.327 123.158 119.600 0.386 0.000 2.383 73 M HA 0.218 4.691 4.480 -0.012 0.000 0.325 73 M C -0.165 176.249 176.300 0.190 0.000 1.092 73 M CA -0.870 54.505 55.300 0.125 0.000 0.961 73 M CB 1.666 34.302 32.600 0.060 0.000 1.672 73 M HN 0.285 nan 8.290 nan 0.000 0.438 74 N N 2.247 121.011 118.700 0.106 0.000 2.437 74 N HA 0.148 4.881 4.740 -0.012 0.000 0.243 74 N C -1.017 174.438 175.510 -0.092 0.000 1.041 74 N CA 0.183 53.247 53.050 0.022 0.000 0.940 74 N CB 0.410 38.929 38.487 0.053 0.000 1.133 74 N HN 0.601 nan 8.380 nan 0.000 0.506 75 N N 3.816 122.452 118.700 -0.107 0.000 2.467 75 N HA 0.269 5.002 4.740 -0.012 0.000 0.278 75 N C -0.686 174.704 175.510 -0.199 0.000 1.306 75 N CA -0.235 52.743 53.050 -0.121 0.000 0.905 75 N CB 0.048 38.496 38.487 -0.066 0.000 1.236 75 N HN 0.499 nan 8.380 nan 0.000 0.509 76 L N 0.553 121.583 121.223 -0.322 0.000 2.456 76 L HA 0.493 4.826 4.340 -0.012 0.000 0.257 76 L C -1.663 175.009 176.870 -0.330 0.000 1.162 76 L CA -1.828 52.697 54.840 -0.525 0.000 0.808 76 L CB 0.308 41.765 42.059 -1.004 0.000 1.136 76 L HN 0.064 nan 8.230 nan 0.000 0.466 77 P HA 0.015 nan 4.420 nan 0.000 0.270 77 P C -0.066 177.192 177.300 -0.071 0.000 1.227 77 P CA 0.051 63.094 63.100 -0.095 0.000 0.788 77 P CB 0.507 32.222 31.700 0.026 0.000 0.926 78 S N -1.489 114.204 115.700 -0.012 0.000 2.562 78 S HA 0.038 4.501 4.470 -0.012 0.000 0.221 78 S C 0.685 175.316 174.600 0.052 0.000 0.975 78 S CA 0.585 58.788 58.200 0.004 0.000 0.918 78 S CB -0.553 62.653 63.200 0.008 0.000 0.772 78 S HN 0.691 nan 8.310 nan 0.000 0.531 79 T N -1.095 113.517 114.554 0.098 0.000 2.893 79 T HA 0.566 4.909 4.350 -0.012 0.000 0.291 79 T C -0.711 174.154 174.700 0.275 0.000 1.028 79 T CA -0.752 61.439 62.100 0.153 0.000 0.995 79 T CB 1.605 70.546 68.868 0.122 0.000 1.051 79 T HN 0.174 nan 8.240 nan 0.000 0.470 80 H N 0.439 119.632 119.070 0.204 0.000 2.603 80 H HA 0.441 4.990 4.556 -0.012 0.000 0.370 80 H C 0.595 175.982 175.328 0.098 0.000 1.225 80 H CA -0.231 55.912 56.048 0.158 0.000 1.410 80 H CB 0.585 30.283 29.762 -0.107 0.000 1.495 80 H HN 0.724 nan 8.280 nan 0.000 0.602 81 F N -0.175 119.755 119.950 -0.032 0.000 2.682 81 F HA 0.379 4.899 4.527 -0.012 0.000 0.308 81 F C -0.926 174.826 175.800 -0.079 0.000 1.093 81 F CA -0.460 57.500 58.000 -0.065 0.000 1.244 81 F CB 0.017 38.928 39.000 -0.148 0.000 1.052 81 F HN 0.081 nan 8.300 nan 0.000 0.573 82 L N 1.795 122.695 121.223 -0.538 0.000 2.358 82 L HA 0.536 4.869 4.340 -0.012 0.000 0.268 82 L C -2.325 174.256 176.870 -0.481 0.000 1.032 82 L CA -2.245 52.223 54.840 -0.620 0.000 0.805 82 L CB 1.151 42.646 42.059 -0.939 0.000 1.253 82 L HN -0.248 nan 8.230 nan 0.000 0.452 83 P HA 0.274 nan 4.420 nan 0.000 0.281 83 P C -0.756 176.322 177.300 -0.371 0.000 1.286 83 P CA 0.110 63.032 63.100 -0.296 0.000 0.772 83 P CB 0.317 31.889 31.700 -0.212 0.000 0.862 84 I N 3.078 123.428 120.570 -0.366 0.000 2.353 84 I HA 0.191 4.354 4.170 -0.012 0.000 0.293 84 I C 0.531 176.399 176.117 -0.415 0.000 0.992 84 I CA -0.331 60.687 61.300 -0.470 0.000 1.268 84 I CB 0.969 38.641 38.000 -0.548 0.000 1.387 84 I HN 0.225 nan 8.210 nan 0.000 0.478 85 D N 5.173 125.325 120.400 -0.412 0.000 2.412 85 D HA 0.186 4.819 4.640 -0.012 0.000 0.224 85 D C 0.576 176.669 176.300 -0.344 0.000 1.093 85 D CA -0.193 53.615 54.000 -0.319 0.000 0.850 85 D CB 0.663 41.290 40.800 -0.289 0.000 1.046 85 D HN 0.423 nan 8.370 nan 0.000 0.507 86 H N 0.841 119.824 119.070 -0.145 0.000 2.551 86 H HA 0.011 4.560 4.556 -0.012 0.000 0.266 86 H C 1.873 177.159 175.328 -0.070 0.000 0.977 86 H CA 1.351 57.343 56.048 -0.094 0.000 1.163 86 H CB 0.466 30.188 29.762 -0.066 0.000 1.381 86 H HN 0.435 nan 8.280 nan 0.000 0.581 87 T N -1.181 113.357 114.554 -0.026 0.000 3.072 87 T HA -0.082 4.261 4.350 -0.012 0.000 0.266 87 T C 1.868 176.552 174.700 -0.026 0.000 1.127 87 T CA 0.851 62.947 62.100 -0.007 0.000 1.107 87 T CB -0.434 68.382 68.868 -0.087 0.000 0.910 87 T HN 0.611 nan 8.240 nan 0.000 0.513 88 I N -2.203 118.268 120.570 -0.165 0.000 2.876 88 I HA 0.285 4.448 4.170 -0.012 0.000 0.264 88 I C 1.280 177.458 176.117 0.101 0.000 1.204 88 I CA 0.093 61.245 61.300 -0.247 0.000 1.485 88 I CB -0.275 37.381 38.000 -0.573 0.000 1.103 88 I HN 0.236 nan 8.210 nan 0.000 0.446 98 P HA 0.013 nan 4.420 nan 0.000 0.269 98 P C 0.223 177.456 177.300 -0.112 0.000 1.209 98 P CA 0.182 63.252 63.100 -0.050 0.000 0.776 98 P CB 1.053 32.745 31.700 -0.015 0.000 0.876 99 E N 1.331 121.509 120.200 -0.036 0.000 2.077 99 E HA -0.062 4.280 4.350 -0.012 0.000 0.193 99 E C -0.096 176.482 176.600 -0.036 0.000 0.989 99 E CA 0.749 57.144 56.400 -0.008 0.000 0.800 99 E CB 0.166 29.904 29.700 0.063 0.000 0.746 99 E HN 0.216 nan 8.360 nan 0.000 0.452 100 V N 2.677 122.579 119.914 -0.019 0.000 2.320 100 V HA 0.219 4.332 4.120 -0.012 0.000 0.265 100 V C -0.569 175.461 176.094 -0.107 0.000 1.048 100 V CA -0.177 62.125 62.300 0.003 0.000 0.865 100 V CB 0.931 32.763 31.823 0.014 0.000 1.043 100 V HN 0.106 nan 8.190 nan 0.000 0.474 101 K N 3.127 123.423 120.400 -0.174 0.000 2.259 101 K HA 0.823 5.136 4.320 -0.012 0.000 0.252 101 K C -0.241 176.260 176.600 -0.166 0.000 0.936 101 K CA -0.662 55.487 56.287 -0.229 0.000 0.810 101 K CB 2.394 34.520 32.500 -0.623 0.000 1.143 101 K HN 0.716 nan 8.250 nan 0.000 0.427 102 T N -2.007 112.401 114.554 -0.244 0.000 2.903 102 T HA 0.678 5.021 4.350 -0.012 0.000 0.299 102 T C -1.183 173.173 174.700 -0.574 0.000 1.093 102 T CA -0.911 60.978 62.100 -0.351 0.000 1.002 102 T CB 1.691 70.317 68.868 -0.403 0.000 1.127 102 T HN 0.362 nan 8.240 nan 0.000 0.488 103 V N 1.433 121.200 119.914 -0.245 0.000 2.924 103 V HA 0.576 4.689 4.120 -0.012 0.000 0.300 103 V C -1.499 174.610 176.094 0.025 0.000 1.227 103 V CA -0.705 61.564 62.300 -0.051 0.000 0.954 103 V CB 2.215 34.163 31.823 0.208 0.000 1.055 103 V HN 1.051 nan 8.190 nan 0.000 0.429 104 V N 5.836 125.716 119.914 -0.057 0.000 2.383 104 V HA 0.455 4.568 4.120 -0.012 0.000 0.275 104 V C -0.327 175.712 176.094 -0.092 0.000 1.036 104 V CA -0.486 61.611 62.300 -0.338 0.000 0.889 104 V CB 1.160 32.196 31.823 -1.312 0.000 0.985 104 V HN 0.965 nan 8.190 nan 0.000 0.459 105 H N 4.929 123.863 119.070 -0.227 0.000 2.476 105 H HA 0.533 5.082 4.556 -0.012 0.000 0.328 105 H C -0.762 174.406 175.328 -0.268 0.000 1.073 105 H CA -0.944 55.007 56.048 -0.161 0.000 1.229 105 H CB 1.523 31.193 29.762 -0.154 0.000 1.432 105 H HN 0.569 nan 8.280 nan 0.000 0.477 106 L N 6.594 127.473 121.223 -0.573 0.000 2.312 106 L HA 0.205 4.538 4.340 -0.012 0.000 0.287 106 L C -0.530 175.779 176.870 -0.935 0.000 1.091 106 L CA -0.151 54.286 54.840 -0.672 0.000 0.846 106 L CB -0.555 41.057 42.059 -0.744 0.000 1.219 106 L HN 0.815 nan 8.230 nan 0.000 0.439 107 H N 4.810 123.302 119.070 -0.965 0.000 2.899 107 H HA 0.434 4.983 4.556 -0.012 0.000 0.303 107 H C 1.248 176.457 175.328 -0.199 0.000 1.042 107 H CA 0.828 56.534 56.048 -0.570 0.000 1.479 107 H CB 0.593 30.067 29.762 -0.480 0.000 1.493 107 H HN 0.931 nan 8.280 nan 0.000 0.534 108 G N 3.015 111.925 108.800 0.183 0.000 2.195 108 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.246 108 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.246 108 G C 0.634 175.527 174.900 -0.010 0.000 0.984 108 G CA -0.023 45.166 45.100 0.147 0.000 0.633 108 G HN 1.006 nan 8.290 nan 0.000 0.525 109 G N -0.213 108.518 108.800 -0.115 0.000 2.365 109 G HA2 0.520 4.472 3.960 -0.012 0.000 0.249 109 G HA3 0.520 4.472 3.960 -0.012 0.000 0.249 109 G C 0.245 175.151 174.900 0.010 0.000 1.288 109 G CA 0.340 45.367 45.100 -0.121 0.000 0.887 109 G HN 0.955 nan 8.290 nan 0.000 0.524 110 V N 3.346 123.280 119.914 0.033 0.000 2.313 110 V HA 0.267 4.380 4.120 -0.012 0.000 0.252 110 V C 0.363 176.629 176.094 0.286 0.000 1.112 110 V CA -0.003 62.352 62.300 0.091 0.000 0.984 110 V CB -0.129 31.688 31.823 -0.010 0.000 1.157 110 V HN 0.729 nan 8.190 nan 0.000 0.493 111 T N 6.789 121.539 114.554 0.326 0.000 2.848 111 T HA 0.433 4.776 4.350 -0.012 0.000 0.285 111 T C -2.687 172.096 174.700 0.139 0.000 0.995 111 T CA -1.414 60.822 62.100 0.226 0.000 0.970 111 T CB 2.239 71.260 68.868 0.255 0.000 0.976 111 T HN 0.227 nan 8.240 nan 0.000 0.441 112 P HA 0.027 nan 4.420 nan 0.000 0.266 112 P C 0.679 177.879 177.300 -0.167 0.000 1.193 112 P CA -0.039 62.812 63.100 -0.416 0.000 0.770 112 P CB 0.565 31.960 31.700 -0.507 0.000 0.836 113 D N 2.163 122.431 120.400 -0.220 0.000 2.178 113 D HA -0.221 4.412 4.640 -0.012 0.000 0.201 113 D C 0.813 176.907 176.300 -0.343 0.000 0.980 113 D CA 1.530 55.234 54.000 -0.494 0.000 0.842 113 D CB -0.842 39.460 40.800 -0.830 0.000 0.948 113 D HN 0.429 nan 8.370 nan 0.000 0.472 114 D N -0.218 120.000 120.400 -0.304 0.000 2.363 114 D HA -0.017 4.616 4.640 -0.012 0.000 0.226 114 D C 0.724 176.705 176.300 -0.531 0.000 1.020 114 D CA 0.156 53.972 54.000 -0.306 0.000 0.892 114 D CB -0.107 40.548 40.800 -0.240 0.000 0.900 114 D HN 0.120 nan 8.370 nan 0.000 0.531 115 S N -0.197 115.125 115.700 -0.631 0.000 2.629 115 S HA 0.034 4.497 4.470 -0.012 0.000 0.236 115 S C 0.735 174.944 174.600 -0.651 0.000 1.010 115 S CA -0.365 57.108 58.200 -1.210 0.000 0.981 115 S CB 0.515 63.266 63.200 -0.749 0.000 0.919 115 S HN 0.142 nan 8.310 nan 0.000 0.514 116 D N 1.632 121.914 120.400 -0.197 0.000 2.348 116 D HA 0.170 4.803 4.640 -0.012 0.000 0.211 116 D C 1.180 177.701 176.300 0.368 0.000 0.998 116 D CA 0.892 55.018 54.000 0.210 0.000 0.873 116 D CB 0.049 41.043 40.800 0.323 0.000 0.925 116 D HN 0.395 nan 8.370 nan 0.000 0.524 117 G N 0.330 109.322 108.800 0.320 0.000 2.303 117 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.260 117 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.260 117 G C -0.161 174.846 174.900 0.178 0.000 1.106 117 G CA -0.094 45.248 45.100 0.402 0.000 0.900 117 G HN 0.366 nan 8.290 nan 0.000 0.495 118 Y N 0.449 120.774 120.300 0.042 0.000 2.805 118 Y HA 0.260 4.803 4.550 -0.011 0.000 0.337 118 Y C -0.474 175.423 175.900 -0.004 0.000 1.252 118 Y CA -0.148 57.923 58.100 -0.048 0.000 1.515 118 Y CB 0.819 39.259 38.460 -0.033 0.000 1.305 118 Y HN 0.147 nan 8.280 nan 0.000 0.600 119 P HA -0.168 nan 4.420 nan 0.000 0.218 119 P C 0.068 177.424 177.300 0.093 0.000 1.148 119 P CA 1.878 64.840 63.100 -0.231 0.000 0.822 119 P CB 0.242 31.601 31.700 -0.568 0.000 0.784 120 E N -1.216 119.074 120.200 0.149 0.000 2.419 120 E HA 0.250 4.593 4.350 -0.012 0.000 0.190 120 E C 0.900 177.709 176.600 0.347 0.000 1.040 120 E CA -0.189 56.475 56.400 0.439 0.000 0.900 120 E CB 0.036 30.098 29.700 0.603 0.000 1.054 120 E HN 0.131 nan 8.360 nan 0.000 0.462 121 A N 1.445 124.496 122.820 0.385 0.000 2.462 121 A HA 0.074 4.387 4.320 -0.012 0.000 0.261 121 A C 0.557 178.412 177.584 0.453 0.000 1.323 121 A CA -0.751 51.515 52.037 0.381 0.000 0.913 121 A CB -0.450 18.802 19.000 0.421 0.000 1.028 121 A HN 0.379 nan 8.150 nan 0.000 0.511 122 W N -0.479 121.061 121.300 0.400 0.000 2.042 122 W HA 0.440 5.093 4.660 -0.011 0.000 0.358 122 W C -0.706 176.060 176.519 0.413 0.000 1.325 122 W CA -0.198 57.288 57.345 0.234 0.000 1.311 122 W CB -0.463 29.022 29.460 0.042 0.000 1.210 122 W HN 0.313 nan 8.180 nan 0.000 0.620 123 F N -0.219 120.146 119.950 0.691 0.000 2.619 123 F HA 0.542 5.062 4.527 -0.012 0.000 0.308 123 F C -0.267 175.767 175.800 0.391 0.000 1.097 123 F CA -1.385 56.907 58.000 0.488 0.000 0.953 123 F CB 0.578 39.849 39.000 0.451 0.000 1.287 123 F HN 0.420 nan 8.300 nan 0.000 0.446 124 S N 0.605 116.582 115.700 0.462 0.000 2.713 124 S HA 0.429 4.892 4.470 -0.012 0.000 0.277 124 S C -0.251 174.432 174.600 0.138 0.000 1.168 124 S CA -0.959 57.366 58.200 0.209 0.000 0.994 124 S CB 0.996 64.307 63.200 0.185 0.000 1.054 124 S HN 0.964 nan 8.310 nan 0.000 0.555 125 K N 0.573 120.988 120.400 0.024 0.000 2.550 125 K HA -0.078 4.235 4.320 -0.012 0.000 0.280 125 K C -0.512 176.060 176.600 -0.046 0.000 0.987 125 K CA 0.918 57.182 56.287 -0.040 0.000 1.048 125 K CB -0.549 31.920 32.500 -0.051 0.000 0.879 125 K HN 0.593 nan 8.250 nan 0.000 0.491 126 D N 3.919 124.232 120.400 -0.146 0.000 2.782 126 D HA -0.257 4.376 4.640 -0.012 0.000 0.231 126 D C -0.325 175.959 176.300 -0.027 0.000 1.163 126 D CA 1.506 55.417 54.000 -0.147 0.000 0.680 126 D CB -1.296 39.505 40.800 0.001 0.000 1.062 126 D HN 0.687 nan 8.370 nan 0.000 0.425 127 F N -2.158 117.854 119.950 0.104 0.000 3.084 127 F HA -0.294 4.226 4.527 -0.012 0.000 0.286 127 F C 1.677 177.458 175.800 -0.033 0.000 0.855 127 F CA 1.134 59.137 58.000 0.005 0.000 1.091 127 F CB -2.293 36.644 39.000 -0.105 0.000 1.177 127 F HN 0.282 nan 8.300 nan 0.000 0.542 128 E N 0.313 120.597 120.200 0.141 0.000 2.051 128 E HA -0.139 4.204 4.350 -0.012 0.000 0.192 128 E C 0.796 177.448 176.600 0.086 0.000 0.991 128 E CA 1.550 58.007 56.400 0.096 0.000 0.799 128 E CB 0.173 29.920 29.700 0.079 0.000 0.748 128 E HN 0.648 nan 8.360 nan 0.000 0.449 129 Q N 0.074 119.959 119.800 0.142 0.000 2.345 129 Q HA 0.360 4.693 4.340 -0.012 0.000 0.268 129 Q C -1.125 174.960 176.000 0.141 0.000 1.054 129 Q CA -0.539 55.364 55.803 0.166 0.000 0.835 129 Q CB 2.273 31.188 28.738 0.294 0.000 1.339 129 Q HN 0.173 nan 8.270 nan 0.000 0.447 130 T N -2.186 112.270 114.554 -0.163 0.000 2.903 130 T HA 0.709 5.052 4.350 -0.012 0.000 0.299 130 T C 0.113 174.246 174.700 -0.944 0.000 1.093 130 T CA -0.825 60.945 62.100 -0.550 0.000 1.002 130 T CB 1.572 69.919 68.868 -0.868 0.000 1.127 130 T HN 0.618 nan 8.240 nan 0.000 0.488 131 G N 1.162 109.078 108.800 -1.474 0.000 2.562 131 G HA2 0.520 4.473 3.960 -0.012 0.000 0.275 131 G HA3 0.520 4.473 3.960 -0.012 0.000 0.275 131 G C -1.321 173.384 174.900 -0.326 0.000 1.196 131 G CA -1.725 42.596 45.100 -1.299 0.000 0.908 131 G HN 0.588 nan 8.290 nan 0.000 0.524 132 P HA -0.074 nan 4.420 nan 0.000 0.225 132 P C 0.200 177.468 177.300 -0.053 0.000 1.148 132 P CA 1.125 64.218 63.100 -0.012 0.000 0.779 132 P CB 0.126 31.861 31.700 0.059 0.000 0.780 133 Y N -2.143 118.206 120.300 0.081 0.000 2.507 133 Y HA 0.262 4.805 4.550 -0.012 0.000 0.254 133 Y C 0.904 176.858 175.900 0.090 0.000 1.171 133 Y CA -0.906 57.236 58.100 0.070 0.000 1.238 133 Y CB -0.368 38.157 38.460 0.108 0.000 1.148 133 Y HN -0.192 nan 8.280 nan 0.000 0.525 134 F N 1.983 121.974 119.950 0.067 0.000 2.538 134 F HA 0.171 4.691 4.527 -0.012 0.000 0.371 134 F C 0.896 176.710 175.800 0.024 0.000 1.087 134 F CA 0.163 58.206 58.000 0.072 0.000 1.250 134 F CB 0.753 39.766 39.000 0.022 0.000 1.110 134 F HN -0.094 nan 8.300 nan 0.000 0.570 135 K N 5.193 125.375 120.400 -0.364 0.000 2.462 135 K HA 0.157 4.470 4.320 -0.012 0.000 0.201 135 K C -0.359 175.997 176.600 -0.407 0.000 1.268 135 K CA -0.013 56.127 56.287 -0.245 0.000 0.933 135 K CB 0.919 33.317 32.500 -0.171 0.000 1.162 135 K HN 0.658 nan 8.250 nan 0.000 0.527 136 R N 0.140 120.165 120.500 -0.791 0.000 2.707 136 R HA 0.367 4.700 4.340 -0.012 0.000 0.272 136 R C -0.111 175.872 176.300 -0.528 0.000 1.011 136 R CA -0.689 55.136 56.100 -0.458 0.000 0.893 136 R CB 1.264 31.450 30.300 -0.190 0.000 1.233 136 R HN -0.183 nan 8.270 nan 0.000 0.464 137 E N 0.587 120.585 120.200 -0.337 0.000 2.190 137 E HA 0.036 4.379 4.350 -0.012 0.000 0.191 137 E C -0.072 176.459 176.600 -0.117 0.000 0.978 137 E CA 0.652 56.771 56.400 -0.468 0.000 0.839 137 E CB 0.525 29.747 29.700 -0.797 0.000 0.787 137 E HN 0.249 nan 8.360 nan 0.000 0.473 138 V N 2.687 122.613 119.914 0.021 0.000 2.328 138 V HA 0.127 4.240 4.120 -0.012 0.000 0.278 138 V C -0.646 175.632 176.094 0.307 0.000 1.021 138 V CA -0.695 61.702 62.300 0.161 0.000 0.838 138 V CB 0.010 31.941 31.823 0.181 0.000 0.999 138 V HN 0.071 nan 8.190 nan 0.000 0.447 139 Y N 3.208 123.517 120.300 0.015 0.000 2.346 139 Y HA 0.266 4.809 4.550 -0.012 0.000 0.330 139 Y C 0.662 176.363 175.900 -0.330 0.000 1.178 139 Y CA -0.709 57.310 58.100 -0.134 0.000 1.331 139 Y CB 0.335 38.769 38.460 -0.043 0.000 1.253 139 Y HN 0.609 nan 8.280 nan 0.000 0.529 140 H N 4.148 122.908 119.070 -0.517 0.000 2.551 140 H HA 0.300 4.849 4.556 -0.012 0.000 0.321 140 H C -1.651 173.281 175.328 -0.660 0.000 1.028 140 H CA -0.720 54.894 56.048 -0.724 0.000 1.215 140 H CB 0.410 29.879 29.762 -0.488 0.000 1.414 140 H HN 0.518 nan 8.280 nan 0.000 0.480 141 Y N 6.353 126.526 120.300 -0.211 0.000 2.464 141 Y HA 0.238 4.781 4.550 -0.012 0.000 0.326 141 Y C -2.007 173.781 175.900 -0.187 0.000 0.969 141 Y CA -2.955 55.046 58.100 -0.165 0.000 1.270 141 Y CB 1.383 39.857 38.460 0.024 0.000 1.103 141 Y HN 0.669 nan 8.280 nan 0.000 0.491 142 P HA -0.056 nan 4.420 nan 0.000 0.229 142 P C -0.328 177.016 177.300 0.073 0.000 1.160 142 P CA 0.737 63.800 63.100 -0.061 0.000 0.777 142 P CB 0.322 31.965 31.700 -0.094 0.000 0.814 143 N N -0.805 117.958 118.700 0.105 0.000 2.735 143 N HA -0.192 4.541 4.740 -0.012 0.000 0.248 143 N C -0.552 174.997 175.510 0.064 0.000 1.083 143 N CA 0.697 53.812 53.050 0.109 0.000 0.703 143 N CB -2.005 36.572 38.487 0.149 0.000 1.005 143 N HN 0.461 nan 8.380 nan 0.000 0.550 144 Q N 0.707 120.534 119.800 0.045 0.000 3.006 144 Q HA 0.149 4.482 4.340 -0.012 0.000 0.260 144 Q C 0.455 176.429 176.000 -0.043 0.000 1.356 144 Q CA 0.045 55.852 55.803 0.007 0.000 1.070 144 Q CB 0.380 29.124 28.738 0.011 0.000 1.507 144 Q HN 0.491 nan 8.270 nan 0.000 0.568 145 Q N -0.539 119.237 119.800 -0.040 0.000 2.687 145 Q HA 0.433 4.766 4.340 -0.012 0.000 0.295 145 Q C -1.053 174.904 176.000 -0.073 0.000 0.920 145 Q CA -1.161 54.590 55.803 -0.086 0.000 0.766 145 Q CB 1.199 29.886 28.738 -0.086 0.000 1.467 145 Q HN 0.173 nan 8.270 nan 0.000 0.415 146 R N 0.273 120.704 120.500 -0.116 0.000 2.698 146 R HA 0.227 4.560 4.340 -0.012 0.000 0.266 146 R C 0.619 176.893 176.300 -0.042 0.000 1.026 146 R CA 0.744 56.794 56.100 -0.083 0.000 1.102 146 R CB 0.059 30.286 30.300 -0.123 0.000 0.978 146 R HN 0.762 nan 8.270 nan 0.000 0.436 147 G N 0.613 109.403 108.800 -0.017 0.000 2.287 147 G HA2 0.318 4.271 3.960 -0.012 0.000 0.235 147 G HA3 0.318 4.271 3.960 -0.012 0.000 0.235 147 G C -0.509 174.381 174.900 -0.017 0.000 1.258 147 G CA 0.390 45.485 45.100 -0.008 0.000 0.884 147 G HN 0.711 nan 8.290 nan 0.000 0.518 148 A N 1.809 124.615 122.820 -0.024 0.000 2.522 148 A HA 0.564 4.877 4.320 -0.012 0.000 0.291 148 A C -0.831 176.751 177.584 -0.003 0.000 1.039 148 A CA -0.834 51.196 52.037 -0.012 0.000 0.643 148 A CB 0.498 19.496 19.000 -0.004 0.000 1.310 148 A HN 0.804 nan 8.150 nan 0.000 0.436 149 I N 1.251 121.829 120.570 0.014 0.000 2.312 149 I HA 0.400 4.563 4.170 -0.012 0.000 0.291 149 I C -0.662 175.512 176.117 0.096 0.000 1.031 149 I CA -0.257 61.068 61.300 0.042 0.000 1.293 149 I CB 0.622 38.634 38.000 0.021 0.000 1.403 149 I HN 0.447 nan 8.210 nan 0.000 0.484 150 L N 6.865 128.187 121.223 0.165 0.000 2.347 150 L HA 0.631 4.964 4.340 -0.012 0.000 0.268 150 L C -0.594 176.486 176.870 0.350 0.000 1.019 150 L CA -0.428 54.541 54.840 0.216 0.000 0.806 150 L CB 1.116 43.237 42.059 0.103 0.000 1.339 150 L HN 0.590 nan 8.230 nan 0.000 0.463 151 W N 0.496 121.803 121.300 0.012 0.000 3.213 151 W HA 0.536 5.189 4.660 -0.011 0.000 0.318 151 W C -2.073 174.508 176.519 0.104 0.000 1.248 151 W CA -1.470 55.897 57.345 0.037 0.000 1.187 151 W CB 0.410 29.828 29.460 -0.069 0.000 1.403 151 W HN 0.540 nan 8.180 nan 0.000 0.556 152 Y N 0.825 121.132 120.300 0.011 0.000 2.446 152 Y HA 0.799 5.342 4.550 -0.011 0.000 0.345 152 Y C -0.549 175.290 175.900 -0.102 0.000 0.984 152 Y CA -1.078 56.865 58.100 -0.262 0.000 1.058 152 Y CB 1.549 39.809 38.460 -0.334 0.000 1.220 152 Y HN 0.729 nan 8.280 nan 0.000 0.455 153 H N -1.135 117.813 119.070 -0.202 0.000 2.932 153 H HA 0.432 4.981 4.556 -0.011 0.000 0.307 153 H C -1.993 173.383 175.328 0.080 0.000 1.391 153 H CA -1.295 54.745 56.048 -0.013 0.000 1.130 153 H CB 1.197 30.843 29.762 -0.194 0.000 1.836 153 H HN 0.711 nan 8.280 nan 0.000 0.522 154 D N -0.893 119.649 120.400 0.236 0.000 2.372 154 D HA 0.111 4.744 4.640 -0.012 0.000 0.243 154 D C -0.053 176.298 176.300 0.085 0.000 1.121 154 D CA 0.043 54.120 54.000 0.128 0.000 0.898 154 D CB 0.543 41.418 40.800 0.125 0.000 1.202 154 D HN 0.671 nan 8.370 nan 0.000 0.428 155 H N 1.776 120.828 119.070 -0.031 0.000 2.865 155 H HA 0.346 4.896 4.556 -0.011 0.000 0.247 155 H C -0.969 174.298 175.328 -0.101 0.000 1.181 155 H CA -0.345 55.661 56.048 -0.070 0.000 0.975 155 H CB 0.147 29.858 29.762 -0.086 0.000 1.899 155 H HN 0.424 nan 8.280 nan 0.000 0.651 156 A N 1.465 124.310 122.820 0.042 0.000 2.477 156 A HA 0.222 4.535 4.320 -0.012 0.000 0.246 156 A C 0.742 178.254 177.584 -0.120 0.000 1.078 156 A CA -0.395 51.642 52.037 0.000 0.000 0.770 156 A CB -0.121 18.842 19.000 -0.063 0.000 1.011 156 A HN 0.515 nan 8.150 nan 0.000 0.494 157 M N 3.587 123.105 119.600 -0.136 0.000 2.286 157 M HA 0.257 4.730 4.480 -0.012 0.000 0.365 157 M C 1.065 177.126 176.300 -0.397 0.000 1.443 157 M CA 1.928 57.043 55.300 -0.308 0.000 0.951 157 M CB -0.724 31.733 32.600 -0.239 0.000 1.961 157 M HN 2.234 nan 8.290 nan 0.000 0.468 158 A N 3.731 126.330 122.820 -0.368 0.000 3.413 158 A HA -0.221 4.092 4.320 -0.012 0.000 0.268 158 A C 0.709 178.103 177.584 -0.316 0.000 1.128 158 A CA 1.786 53.630 52.037 -0.322 0.000 1.062 158 A CB -2.320 16.458 19.000 -0.371 0.000 1.121 158 A HN 0.847 nan 8.150 nan 0.000 0.895 159 L N -1.852 119.191 121.223 -0.300 0.000 3.086 159 L HA 0.109 4.442 4.340 -0.012 0.000 0.274 159 L C 1.981 178.708 176.870 -0.239 0.000 1.184 159 L CA 0.673 55.339 54.840 -0.291 0.000 1.002 159 L CB 0.213 42.123 42.059 -0.250 0.000 1.383 159 L HN 0.332 nan 8.230 nan 0.000 0.582 160 T N 0.798 115.219 114.554 -0.221 0.000 2.720 160 T HA -0.203 4.140 4.350 -0.012 0.000 0.268 160 T C 1.992 176.591 174.700 -0.169 0.000 1.037 160 T CA 1.871 63.862 62.100 -0.181 0.000 1.144 160 T CB -0.159 68.550 68.868 -0.265 0.000 0.864 160 T HN 0.456 nan 8.240 nan 0.000 0.444 161 R N 1.169 121.539 120.500 -0.217 0.000 2.120 161 R HA 0.022 4.355 4.340 -0.012 0.000 0.234 161 R C 2.122 178.180 176.300 -0.403 0.000 1.123 161 R CA 1.270 57.231 56.100 -0.232 0.000 0.975 161 R CB -0.666 29.517 30.300 -0.195 0.000 0.866 161 R HN 0.362 nan 8.270 nan 0.000 0.446 162 L N 0.555 121.486 121.223 -0.485 0.000 2.168 162 L HA 0.043 4.376 4.340 -0.012 0.000 0.203 162 L C 1.748 178.409 176.870 -0.348 0.000 1.078 162 L CA 0.593 55.050 54.840 -0.639 0.000 0.780 162 L CB -0.493 41.065 42.059 -0.836 0.000 0.939 162 L HN 0.146 nan 8.230 nan 0.000 0.451 163 N N 0.139 118.750 118.700 -0.149 0.000 2.142 163 N HA -0.114 4.619 4.740 -0.012 0.000 0.186 163 N C 1.912 177.433 175.510 0.019 0.000 1.023 163 N CA 1.035 54.105 53.050 0.034 0.000 0.852 163 N CB -0.390 38.164 38.487 0.111 0.000 0.998 163 N HN 0.049 nan 8.380 nan 0.000 0.424 164 V N 0.494 120.413 119.914 0.009 0.000 2.270 164 V HA -0.233 3.880 4.120 -0.012 0.000 0.245 164 V C 1.980 178.087 176.094 0.022 0.000 1.043 164 V CA 1.338 63.682 62.300 0.072 0.000 1.014 164 V CB -0.756 31.134 31.823 0.113 0.000 0.645 164 V HN 0.237 nan 8.190 nan 0.000 0.447 165 Y N 1.392 121.571 120.300 -0.201 0.000 2.193 165 Y HA -0.276 4.267 4.550 -0.013 0.000 0.285 165 Y C 2.374 178.094 175.900 -0.301 0.000 1.166 165 Y CA 1.404 59.336 58.100 -0.281 0.000 1.181 165 Y CB -0.458 37.700 38.460 -0.504 0.000 0.976 165 Y HN 0.179 nan 8.280 nan 0.000 0.520 166 A N -0.896 121.777 122.820 -0.245 0.000 2.019 166 A HA 0.130 4.443 4.320 -0.012 0.000 0.219 166 A C 1.990 179.419 177.584 -0.257 0.000 1.164 166 A CA 1.621 53.494 52.037 -0.273 0.000 0.644 166 A CB -1.058 17.695 19.000 -0.411 0.000 0.805 166 A HN 0.883 nan 8.150 nan 0.000 0.449 167 G N -2.364 106.298 108.800 -0.230 0.000 2.370 167 G HA2 -0.059 3.894 3.960 -0.012 0.000 0.174 167 G HA3 -0.059 3.894 3.960 -0.012 0.000 0.174 167 G C 0.071 175.030 174.900 0.099 0.000 1.002 167 G CA -0.133 44.803 45.100 -0.274 0.000 0.730 167 G HN 0.289 nan 8.290 nan 0.000 0.497 168 L N 2.297 123.549 121.223 0.049 0.000 2.384 168 L HA 0.515 4.848 4.340 -0.012 0.000 0.258 168 L C 0.491 177.575 176.870 0.356 0.000 1.266 168 L CA -0.463 54.344 54.840 -0.054 0.000 1.162 168 L CB 0.287 42.237 42.059 -0.180 0.000 1.375 168 L HN 0.283 nan 8.230 nan 0.000 0.420 169 V N -1.313 118.867 119.914 0.443 0.000 3.012 169 V HA 1.064 5.177 4.120 -0.012 0.000 0.307 169 V C -0.238 175.914 176.094 0.097 0.000 1.166 169 V CA -0.382 62.135 62.300 0.361 0.000 0.974 169 V CB 1.791 33.863 31.823 0.415 0.000 1.040 169 V HN 0.399 nan 8.190 nan 0.000 0.428 170 G N 0.929 109.484 108.800 -0.408 0.000 2.608 170 G HA2 0.901 4.854 3.960 -0.012 0.000 0.291 170 G HA3 0.901 4.854 3.960 -0.012 0.000 0.291 170 G C -1.002 173.700 174.900 -0.330 0.000 1.425 170 G CA -0.297 44.471 45.100 -0.554 0.000 0.787 170 G HN 1.710 nan 8.290 nan 0.000 0.484 171 A N -0.669 122.174 122.820 0.038 0.000 2.306 171 A HA 0.801 5.114 4.320 -0.012 0.000 0.330 171 A C -1.542 176.273 177.584 0.386 0.000 1.146 171 A CA -0.597 51.563 52.037 0.205 0.000 0.827 171 A CB 1.321 20.391 19.000 0.116 0.000 1.178 171 A HN 1.525 nan 8.150 nan 0.000 0.490 172 Y N 2.530 122.944 120.300 0.189 0.000 2.332 172 Y HA 0.523 5.065 4.550 -0.012 0.000 0.325 172 Y C -1.398 174.508 175.900 0.009 0.000 1.054 172 Y CA -1.166 57.001 58.100 0.112 0.000 1.119 172 Y CB 1.177 39.711 38.460 0.123 0.000 1.168 172 Y HN 0.485 nan 8.280 nan 0.000 0.439 173 I N 7.610 128.113 120.570 -0.113 0.000 2.354 173 I HA 0.374 4.537 4.170 -0.012 0.000 0.292 173 I C -0.190 175.716 176.117 -0.351 0.000 0.989 173 I CA -1.050 60.130 61.300 -0.200 0.000 1.188 173 I CB 1.357 39.166 38.000 -0.318 0.000 1.342 173 I HN 0.589 nan 8.210 nan 0.000 0.457 174 I N 5.796 126.246 120.570 -0.200 0.000 2.315 174 I HA 0.217 4.380 4.170 -0.012 0.000 0.291 174 I C -0.040 175.934 176.117 -0.237 0.000 1.006 174 I CA -0.481 60.721 61.300 -0.163 0.000 1.265 174 I CB 0.580 38.588 38.000 0.013 0.000 1.387 174 I HN 0.375 nan 8.210 nan 0.000 0.475 175 H N 4.604 123.677 119.070 0.006 0.000 2.519 175 H HA 0.233 4.782 4.556 -0.012 0.000 0.316 175 H C -0.858 174.475 175.328 0.009 0.000 1.065 175 H CA -0.587 55.463 56.048 0.004 0.000 1.264 175 H CB 1.684 31.445 29.762 -0.003 0.000 1.413 175 H HN 0.467 nan 8.280 nan 0.000 0.465 176 D N 5.039 125.509 120.400 0.118 0.000 2.373 176 D HA 0.155 4.788 4.640 -0.012 0.000 0.227 176 D C -1.661 174.677 176.300 0.063 0.000 1.091 176 D CA -2.375 51.668 54.000 0.071 0.000 0.840 176 D CB 1.762 42.587 40.800 0.041 0.000 1.060 176 D HN 0.175 nan 8.370 nan 0.000 0.502 177 P HA -0.137 nan 4.420 nan 0.000 0.220 177 P C 0.851 178.165 177.300 0.023 0.000 1.144 177 P CA 1.027 64.145 63.100 0.031 0.000 0.800 177 P CB 0.308 32.023 31.700 0.025 0.000 0.772 178 K N -0.216 120.199 120.400 0.025 0.000 2.362 178 K HA -0.097 4.216 4.320 -0.012 0.000 0.200 178 K C 1.653 178.266 176.600 0.021 0.000 1.046 178 K CA 0.877 57.176 56.287 0.020 0.000 0.952 178 K CB -0.124 32.387 32.500 0.019 0.000 0.753 178 K HN 0.333 nan 8.250 nan 0.000 0.466 179 E N 0.217 120.433 120.200 0.026 0.000 2.478 179 E HA -0.072 4.271 4.350 -0.012 0.000 0.194 179 E C 1.423 178.035 176.600 0.019 0.000 1.045 179 E CA 0.156 56.571 56.400 0.025 0.000 0.868 179 E CB 0.302 30.022 29.700 0.033 0.000 0.885 179 E HN 0.002 nan 8.360 nan 0.000 0.505 180 K N 1.899 122.307 120.400 0.014 0.000 2.103 180 K HA -0.171 4.142 4.320 -0.012 0.000 0.207 180 K C 1.975 178.575 176.600 -0.000 0.000 1.048 180 K CA 1.248 57.536 56.287 0.002 0.000 0.930 180 K CB -0.081 32.415 32.500 -0.006 0.000 0.716 180 K HN 0.125 nan 8.250 nan 0.000 0.444 181 R N 0.303 120.806 120.500 0.004 0.000 2.193 181 R HA -0.074 4.259 4.340 -0.012 0.000 0.229 181 R C 1.787 178.090 176.300 0.005 0.000 1.110 181 R CA 1.268 57.371 56.100 0.004 0.000 0.988 181 R CB -0.651 29.654 30.300 0.008 0.000 0.871 181 R HN 0.166 nan 8.270 nan 0.000 0.458 182 L N 0.894 122.121 121.223 0.007 0.000 2.275 182 L HA 0.005 4.338 4.340 -0.012 0.000 0.215 182 L C 0.618 177.485 176.870 -0.005 0.000 1.119 182 L CA 0.894 55.737 54.840 0.006 0.000 0.790 182 L CB -0.440 41.623 42.059 0.008 0.000 0.919 182 L HN 0.215 nan 8.230 nan 0.000 0.443 183 K N 0.282 120.676 120.400 -0.009 0.000 3.071 183 K HA -0.181 4.132 4.320 -0.012 0.000 0.265 183 K C -0.156 176.427 176.600 -0.027 0.000 1.060 183 K CA 0.181 56.456 56.287 -0.020 0.000 0.767 183 K CB -1.951 30.536 32.500 -0.023 0.000 1.241 183 K HN 0.271 nan 8.250 nan 0.000 0.486 184 L N 0.824 122.035 121.223 -0.020 0.000 2.506 184 L HA 0.065 4.398 4.340 -0.012 0.000 0.281 184 L C -1.549 175.301 176.870 -0.032 0.000 1.228 184 L CA -1.577 53.249 54.840 -0.025 0.000 0.850 184 L CB -0.210 41.842 42.059 -0.011 0.000 1.110 184 L HN -0.104 nan 8.230 nan 0.000 0.496 185 P HA -0.006 nan 4.420 nan 0.000 0.264 185 P C -0.750 176.539 177.300 -0.018 0.000 1.183 185 P CA 0.162 63.228 63.100 -0.056 0.000 0.763 185 P CB 0.661 32.305 31.700 -0.092 0.000 0.807 186 S N 0.977 116.687 115.700 0.016 0.000 2.685 186 S HA 0.600 5.063 4.470 -0.012 0.000 0.282 186 S C -0.311 174.287 174.600 -0.004 0.000 1.159 186 S CA -0.615 57.586 58.200 0.001 0.000 0.833 186 S CB 1.512 64.699 63.200 -0.020 0.000 1.151 186 S HN 0.464 nan 8.310 nan 0.000 0.485 187 D N 1.256 121.625 120.400 -0.051 0.000 3.996 187 D HA -0.277 4.356 4.640 -0.012 0.000 0.140 187 D C 1.355 177.555 176.300 -0.166 0.000 0.829 187 D CA 2.149 56.095 54.000 -0.090 0.000 1.111 187 D CB -1.355 39.398 40.800 -0.079 0.000 0.516 187 D HN 0.883 nan 8.370 nan 0.000 0.517 188 E N 0.156 120.154 120.200 -0.337 0.000 2.209 188 E HA -0.192 4.151 4.350 -0.012 0.000 0.196 188 E C 1.603 177.801 176.600 -0.671 0.000 0.993 188 E CA 1.528 57.593 56.400 -0.558 0.000 0.819 188 E CB -0.402 28.813 29.700 -0.807 0.000 0.745 188 E HN 0.548 nan 8.360 nan 0.000 0.477 189 Y N 0.675 120.871 120.300 -0.173 0.000 2.495 189 Y HA 0.245 4.787 4.550 -0.012 0.000 0.293 189 Y C -0.004 175.759 175.900 -0.229 0.000 1.186 189 Y CA -0.428 57.437 58.100 -0.392 0.000 1.266 189 Y CB 0.281 38.388 38.460 -0.589 0.000 1.101 189 Y HN -0.083 nan 8.280 nan 0.000 0.517 190 D N 0.530 120.891 120.400 -0.066 0.000 2.473 190 D HA 0.437 5.070 4.640 -0.012 0.000 0.253 190 D C -1.470 174.842 176.300 0.021 0.000 1.233 190 D CA -0.299 53.682 54.000 -0.031 0.000 0.908 190 D CB 1.247 42.050 40.800 0.005 0.000 1.170 190 D HN -0.161 nan 8.370 nan 0.000 0.558 191 V N 5.645 125.590 119.914 0.052 0.000 2.525 191 V HA 0.489 4.601 4.120 -0.012 0.000 0.299 191 V C -2.265 173.987 176.094 0.262 0.000 1.034 191 V CA -1.713 60.694 62.300 0.179 0.000 0.863 191 V CB 2.167 34.190 31.823 0.333 0.000 0.999 191 V HN 0.448 nan 8.190 nan 0.000 0.423 192 P HA 0.435 nan 4.420 nan 0.000 0.279 192 P C -1.022 176.354 177.300 0.126 0.000 1.239 192 P CA -0.256 62.925 63.100 0.136 0.000 0.789 192 P CB 0.710 32.450 31.700 0.067 0.000 0.933 193 L N 3.520 124.791 121.223 0.080 0.000 2.366 193 L HA 0.375 4.708 4.340 -0.012 0.000 0.266 193 L C -0.507 176.298 176.870 -0.109 0.000 1.010 193 L CA -0.612 54.220 54.840 -0.014 0.000 0.879 193 L CB 0.787 42.833 42.059 -0.022 0.000 1.228 193 L HN 0.182 nan 8.230 nan 0.000 0.439 194 L N 4.807 125.943 121.223 -0.146 0.000 2.261 194 L HA 0.422 4.755 4.340 -0.012 0.000 0.289 194 L C -0.063 176.670 176.870 -0.228 0.000 1.059 194 L CA 0.194 54.909 54.840 -0.209 0.000 0.816 194 L CB 0.917 42.861 42.059 -0.191 0.000 1.191 194 L HN 0.436 nan 8.230 nan 0.000 0.431 195 I N 3.235 123.643 120.570 -0.269 0.000 2.321 195 I HA 0.393 4.556 4.170 -0.012 0.000 0.291 195 I C 0.056 176.083 176.117 -0.150 0.000 0.998 195 I CA -0.277 60.849 61.300 -0.289 0.000 1.227 195 I CB 1.212 38.885 38.000 -0.546 0.000 1.368 195 I HN 0.553 nan 8.210 nan 0.000 0.466 196 T N 1.145 115.668 114.554 -0.051 0.000 2.881 196 T HA 0.408 4.751 4.350 -0.012 0.000 0.290 196 T C -0.802 173.975 174.700 0.128 0.000 1.000 196 T CA -1.048 61.104 62.100 0.087 0.000 0.978 196 T CB 1.773 70.715 68.868 0.123 0.000 0.997 196 T HN 0.541 nan 8.240 nan 0.000 0.443 197 D N 2.483 123.029 120.400 0.243 0.000 2.225 197 D HA 0.530 5.163 4.640 -0.012 0.000 0.249 197 D C -0.195 176.303 176.300 0.330 0.000 1.052 197 D CA -0.748 53.397 54.000 0.242 0.000 0.909 197 D CB 1.079 42.030 40.800 0.251 0.000 1.186 197 D HN 0.407 nan 8.370 nan 0.000 0.431 198 R N 0.675 121.331 120.500 0.260 0.000 2.707 198 R HA 0.530 4.863 4.340 -0.012 0.000 0.272 198 R C -0.917 175.594 176.300 0.351 0.000 1.011 198 R CA -0.729 55.561 56.100 0.317 0.000 0.893 198 R CB 1.933 32.244 30.300 0.018 0.000 1.233 198 R HN 0.516 nan 8.270 nan 0.000 0.464 199 T N 2.404 117.284 114.554 0.544 0.000 2.792 199 T HA 0.634 4.977 4.350 -0.012 0.000 0.280 199 T C 0.088 174.978 174.700 0.316 0.000 0.990 199 T CA -0.420 61.912 62.100 0.386 0.000 0.960 199 T CB 0.948 70.128 68.868 0.521 0.000 0.939 199 T HN 0.302 nan 8.240 nan 0.000 0.439 200 I N 3.594 124.256 120.570 0.153 0.000 2.436 200 I HA 0.359 4.522 4.170 -0.012 0.000 0.289 200 I C 0.094 176.253 176.117 0.070 0.000 1.010 200 I CA -1.101 60.266 61.300 0.110 0.000 1.098 200 I CB 1.717 39.740 38.000 0.038 0.000 1.266 200 I HN 0.470 nan 8.210 nan 0.000 0.434 201 N N 4.610 123.366 118.700 0.094 0.000 2.399 201 N HA 0.096 4.829 4.740 -0.012 0.000 0.250 201 N C 0.890 176.416 175.510 0.027 0.000 1.272 201 N CA -0.195 52.885 53.050 0.050 0.000 0.928 201 N CB 1.004 39.544 38.487 0.089 0.000 1.158 201 N HN 0.602 nan 8.380 nan 0.000 0.463 202 E N 0.266 120.472 120.200 0.010 0.000 2.085 202 E HA -0.221 4.122 4.350 -0.012 0.000 0.194 202 E C 0.409 177.019 176.600 0.018 0.000 0.994 202 E CA 1.376 57.781 56.400 0.008 0.000 0.801 202 E CB -0.062 29.639 29.700 0.002 0.000 0.743 202 E HN 0.598 nan 8.360 nan 0.000 0.453 203 D N -0.898 119.515 120.400 0.023 0.000 2.371 203 D HA -0.023 4.610 4.640 -0.012 0.000 0.234 203 D C 1.191 177.505 176.300 0.024 0.000 1.049 203 D CA 0.876 54.889 54.000 0.022 0.000 0.907 203 D CB 0.036 40.849 40.800 0.022 0.000 0.891 203 D HN 0.280 nan 8.370 nan 0.000 0.531 204 G N -0.063 108.755 108.800 0.030 0.000 2.199 204 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.254 204 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.254 204 G C 0.390 175.309 174.900 0.031 0.000 0.982 204 G CA 0.403 45.521 45.100 0.030 0.000 0.632 204 G HN 0.860 nan 8.290 nan 0.000 0.529 205 S N 0.480 116.207 115.700 0.046 0.000 2.580 205 S HA 0.695 5.158 4.470 -0.012 0.000 0.274 205 S C 0.575 175.247 174.600 0.120 0.000 1.329 205 S CA -0.810 57.427 58.200 0.061 0.000 1.036 205 S CB 1.600 64.843 63.200 0.072 0.000 0.919 205 S HN 0.640 nan 8.310 nan 0.000 0.515 206 L N 2.448 123.753 121.223 0.138 0.000 2.453 206 L HA 0.295 4.628 4.340 -0.012 0.000 0.272 206 L C -0.099 176.956 176.870 0.308 0.000 1.182 206 L CA -0.265 54.703 54.840 0.213 0.000 0.858 206 L CB 0.047 42.221 42.059 0.191 0.000 1.120 206 L HN 0.738 nan 8.230 nan 0.000 0.474 207 F N 4.029 124.106 119.950 0.211 0.000 2.427 207 F HA 0.437 4.959 4.527 -0.009 0.000 0.346 207 F C -0.870 175.031 175.800 0.169 0.000 1.120 207 F CA -0.570 57.528 58.000 0.164 0.000 1.033 207 F CB 0.966 40.040 39.000 0.124 0.000 1.126 207 F HN 0.245 nan 8.300 nan 0.000 0.462 208 Y N 7.924 127.672 120.300 -0.920 0.000 2.421 208 Y HA 0.517 5.060 4.550 -0.011 0.000 0.339 208 Y C -2.530 172.669 175.900 -1.167 0.000 0.996 208 Y CA -2.605 54.877 58.100 -1.031 0.000 1.046 208 Y CB 1.766 39.624 38.460 -1.003 0.000 1.226 208 Y HN 0.468 nan 8.280 nan 0.000 0.445 209 P HA 0.050 nan 4.420 nan 0.000 0.268 209 P C -0.003 177.031 177.300 -0.444 0.000 1.204 209 P CA 0.200 62.870 63.100 -0.718 0.000 0.768 209 P CB 1.365 32.835 31.700 -0.384 0.000 0.842 210 S N 1.349 116.883 115.700 -0.276 0.000 2.548 210 S HA 0.470 4.933 4.470 -0.012 0.000 0.215 210 S C 0.597 175.118 174.600 -0.132 0.000 0.976 210 S CA 0.146 58.240 58.200 -0.177 0.000 0.908 210 S CB -0.106 63.015 63.200 -0.132 0.000 0.781 210 S HN 0.766 nan 8.310 nan 0.000 0.519 211 A N 1.056 123.806 122.820 -0.116 0.000 2.586 211 A HA 0.718 5.031 4.320 -0.012 0.000 0.291 211 A C -3.245 174.300 177.584 -0.064 0.000 1.062 211 A CA -1.460 50.527 52.037 -0.084 0.000 0.666 211 A CB 0.004 18.968 19.000 -0.059 0.000 1.281 211 A HN 0.173 nan 8.150 nan 0.000 0.421 212 P HA 0.235 nan 4.420 nan 0.000 0.271 212 P C -0.382 176.908 177.300 -0.016 0.000 1.233 212 P CA -0.162 62.921 63.100 -0.029 0.000 0.789 212 P CB 0.367 32.058 31.700 -0.015 0.000 0.951 213 E N 1.021 121.214 120.200 -0.012 0.000 2.415 213 E HA -0.029 4.314 4.350 -0.012 0.000 0.263 213 E C -0.172 176.425 176.600 -0.006 0.000 0.995 213 E CA 0.251 56.647 56.400 -0.008 0.000 0.915 213 E CB -0.584 29.108 29.700 -0.013 0.000 0.951 213 E HN 0.416 nan 8.360 nan 0.000 0.449 214 N N 2.552 121.249 118.700 -0.004 0.000 2.681 214 N HA -0.131 4.602 4.740 -0.012 0.000 0.259 214 N C -2.525 172.985 175.510 -0.000 0.000 1.066 214 N CA -0.368 52.681 53.050 -0.003 0.000 0.717 214 N CB -0.725 37.761 38.487 -0.003 0.000 0.885 214 N HN 0.346 nan 8.380 nan 0.000 0.547 215 P HA 0.034 nan 4.420 nan 0.000 0.271 215 P C 0.286 177.589 177.300 0.005 0.000 1.226 215 P CA -0.003 63.096 63.100 -0.003 0.000 0.765 215 P CB 1.005 32.697 31.700 -0.013 0.000 0.835 216 S N 4.308 120.016 115.700 0.014 0.000 2.561 216 S HA 0.019 4.482 4.470 -0.012 0.000 0.294 216 S C -1.377 173.235 174.600 0.021 0.000 1.294 216 S CA -0.525 57.688 58.200 0.022 0.000 1.055 216 S CB -0.282 62.939 63.200 0.035 0.000 0.819 216 S HN 0.284 nan 8.310 nan 0.000 0.503 217 P HA -0.001 nan 4.420 nan 0.000 0.225 217 P C 1.410 178.732 177.300 0.037 0.000 1.148 217 P CA 0.853 63.966 63.100 0.021 0.000 0.779 217 P CB -0.126 31.585 31.700 0.019 0.000 0.780 218 S N -0.446 115.288 115.700 0.057 0.000 2.374 218 S HA -0.127 4.336 4.470 -0.012 0.000 0.227 218 S C 0.911 175.585 174.600 0.124 0.000 1.037 218 S CA 0.660 58.924 58.200 0.107 0.000 1.024 218 S CB -0.931 62.345 63.200 0.126 0.000 0.861 218 S HN 0.086 nan 8.310 nan 0.000 0.456 219 L N 3.367 124.622 121.223 0.055 0.000 2.543 219 L HA 0.118 4.451 4.340 -0.012 0.000 0.285 219 L C -1.780 175.007 176.870 -0.138 0.000 1.236 219 L CA -1.213 53.600 54.840 -0.045 0.000 0.871 219 L CB -0.653 41.378 42.059 -0.047 0.000 1.121 219 L HN 0.099 nan 8.230 nan 0.000 0.501 220 P HA 0.168 nan 4.420 nan 0.000 0.273 220 P C -1.135 176.054 177.300 -0.186 0.000 1.250 220 P CA -0.449 62.472 63.100 -0.300 0.000 0.793 220 P CB 0.561 31.960 31.700 -0.503 0.000 1.011 221 N N 0.085 118.705 118.700 -0.134 0.000 2.500 221 N HA 0.400 5.132 4.740 -0.012 0.000 0.291 221 N C -2.745 172.714 175.510 -0.085 0.000 1.092 221 N CA -1.527 51.463 53.050 -0.100 0.000 0.890 221 N CB 0.360 38.807 38.487 -0.066 0.000 1.466 221 N HN 0.113 nan 8.380 nan 0.000 0.507 222 P HA 0.238 nan 4.420 nan 0.000 0.272 222 P C -1.038 176.164 177.300 -0.163 0.000 1.240 222 P CA -0.475 62.549 63.100 -0.127 0.000 0.791 222 P CB 0.821 32.433 31.700 -0.147 0.000 0.978 223 S N 0.634 116.238 115.700 -0.160 0.000 2.521 223 S HA 0.438 4.901 4.470 -0.012 0.000 0.295 223 S C -0.268 174.240 174.600 -0.152 0.000 1.098 223 S CA -0.970 57.123 58.200 -0.179 0.000 0.999 223 S CB 0.216 63.324 63.200 -0.154 0.000 1.034 223 S HN 0.474 nan 8.310 nan 0.000 0.483 224 I N 5.380 125.846 120.570 -0.173 0.000 2.872 224 I HA 0.246 4.409 4.170 -0.012 0.000 0.291 224 I C -0.180 175.905 176.117 -0.053 0.000 1.216 224 I CA 0.060 61.289 61.300 -0.117 0.000 1.424 224 I CB 0.601 38.499 38.000 -0.169 0.000 1.351 224 I HN 0.515 nan 8.210 nan 0.000 0.592 225 V N 4.543 124.445 119.914 -0.019 0.000 2.881 225 V HA 0.584 4.697 4.120 -0.012 0.000 0.316 225 V C -2.115 174.025 176.094 0.077 0.000 1.070 225 V CA -1.280 61.022 62.300 0.002 0.000 0.976 225 V CB 1.044 32.830 31.823 -0.061 0.000 1.038 225 V HN 0.730 nan 8.190 nan 0.000 0.446 226 P HA 0.351 nan 4.420 nan 0.000 0.249 226 P C 0.126 177.560 177.300 0.224 0.000 1.229 226 P CA 0.783 63.996 63.100 0.188 0.000 0.788 226 P CB 0.542 32.327 31.700 0.141 0.000 1.072 227 A N -0.360 122.530 122.820 0.116 0.000 2.555 227 A HA 0.569 4.882 4.320 -0.012 0.000 0.297 227 A C -2.031 175.584 177.584 0.051 0.000 1.060 227 A CA -0.531 51.547 52.037 0.068 0.000 0.710 227 A CB 0.597 19.617 19.000 0.034 0.000 1.282 227 A HN -0.009 nan 8.150 nan 0.000 0.399 228 F N 2.202 122.110 119.950 -0.069 0.000 2.449 228 F HA 0.639 5.160 4.527 -0.011 0.000 0.342 228 F C -0.670 175.098 175.800 -0.052 0.000 1.127 228 F CA -0.770 57.164 58.000 -0.110 0.000 0.975 228 F CB 1.454 40.380 39.000 -0.124 0.000 1.146 228 F HN 0.607 nan 8.300 nan 0.000 0.444 229 c N 5.434 123.404 118.600 -1.051 0.000 2.293 229 c HA 0.683 5.246 4.570 -0.012 0.000 0.323 229 c C 0.821 174.295 174.090 -1.027 0.000 1.240 229 c CA -0.949 54.920 56.329 -0.767 0.000 1.497 229 c CB 0.091 42.370 42.510 -0.384 0.000 2.171 229 c HN 1.085 nan 8.230 nan 0.000 0.465 230 G N 1.937 110.330 108.800 -0.678 0.000 2.483 230 G HA2 0.288 4.241 3.960 -0.012 0.000 0.248 230 G HA3 0.288 4.241 3.960 -0.012 0.000 0.248 230 G C 0.483 175.349 174.900 -0.057 0.000 1.248 230 G CA -0.103 44.909 45.100 -0.146 0.000 0.838 230 G HN 0.853 nan 8.290 nan 0.000 0.566 231 E N -0.309 119.902 120.200 0.019 0.000 2.216 231 E HA 0.001 4.344 4.350 -0.012 0.000 0.192 231 E C 0.548 177.195 176.600 0.078 0.000 0.988 231 E CA 0.779 57.199 56.400 0.032 0.000 0.834 231 E CB 0.264 29.979 29.700 0.025 0.000 0.772 231 E HN 0.422 nan 8.360 nan 0.000 0.479 232 T N 0.844 115.379 114.554 -0.031 0.000 2.887 232 T HA 0.412 4.755 4.350 -0.012 0.000 0.288 232 T C -0.441 174.052 174.700 -0.345 0.000 1.021 232 T CA -0.699 61.189 62.100 -0.354 0.000 1.000 232 T CB 1.792 70.364 68.868 -0.494 0.000 1.034 232 T HN -0.111 nan 8.240 nan 0.000 0.467 233 I N 3.072 123.237 120.570 -0.675 0.000 2.377 233 I HA 0.489 4.652 4.170 -0.012 0.000 0.293 233 I C -0.738 175.054 176.117 -0.541 0.000 0.987 233 I CA -0.958 60.128 61.300 -0.356 0.000 1.185 233 I CB 1.089 39.092 38.000 0.005 0.000 1.341 233 I HN 0.412 nan 8.210 nan 0.000 0.455 234 L N 6.371 127.439 121.223 -0.257 0.000 2.342 234 L HA 0.672 5.005 4.340 -0.012 0.000 0.271 234 L C -0.192 176.577 176.870 -0.168 0.000 1.008 234 L CA -0.712 54.008 54.840 -0.200 0.000 0.818 234 L CB 2.030 44.028 42.059 -0.102 0.000 1.296 234 L HN 0.217 nan 8.230 nan 0.000 0.427 235 V N 1.854 121.670 119.914 -0.164 0.000 2.588 235 V HA 0.413 4.526 4.120 -0.012 0.000 0.304 235 V C -0.304 175.673 176.094 -0.195 0.000 1.042 235 V CA -0.999 61.194 62.300 -0.179 0.000 0.877 235 V CB 1.674 33.398 31.823 -0.163 0.000 0.996 235 V HN 0.806 nan 8.190 nan 0.000 0.425 236 N N 3.324 121.885 118.700 -0.232 0.000 2.708 236 N HA -0.217 4.516 4.740 -0.012 0.000 0.251 236 N C 1.154 176.444 175.510 -0.367 0.000 1.017 236 N CA 1.614 54.498 53.050 -0.277 0.000 0.742 236 N CB -1.116 37.266 38.487 -0.175 0.000 0.943 236 N HN 1.667 nan 8.380 nan 0.000 0.539 237 G N -2.046 106.455 108.800 -0.497 0.000 2.153 237 G HA2 -0.342 3.611 3.960 -0.012 0.000 0.252 237 G HA3 -0.342 3.611 3.960 -0.012 0.000 0.252 237 G C -0.135 174.688 174.900 -0.128 0.000 0.994 237 G CA 0.741 45.549 45.100 -0.487 0.000 0.698 237 G HN 0.408 nan 8.290 nan 0.000 0.521 238 K N 0.083 120.413 120.400 -0.116 0.000 2.378 238 K HA 0.581 4.894 4.320 -0.012 0.000 0.252 238 K C 0.297 176.861 176.600 -0.059 0.000 0.931 238 K CA -0.796 55.460 56.287 -0.051 0.000 0.794 238 K CB 2.404 34.864 32.500 -0.067 0.000 1.181 238 K HN 0.078 nan 8.250 nan 0.000 0.425 239 V N 3.476 123.374 119.914 -0.027 0.000 2.585 239 V HA -0.015 4.097 4.120 -0.012 0.000 0.296 239 V C 0.328 176.451 176.094 0.049 0.000 1.035 239 V CA -0.156 62.058 62.300 -0.144 0.000 1.084 239 V CB -0.121 31.637 31.823 -0.108 0.000 0.953 239 V HN 0.707 nan 8.190 nan 0.000 0.483 240 W N 4.494 125.832 121.300 0.063 0.000 7.568 240 W HA -0.142 4.512 4.660 -0.011 0.000 0.425 240 W C -2.103 174.539 176.519 0.206 0.000 1.747 240 W CA -0.478 56.924 57.345 0.095 0.000 1.211 240 W CB -1.736 27.681 29.460 -0.071 0.000 2.964 240 W HN 0.442 nan 8.180 nan 0.000 1.603 241 P HA 0.348 nan 4.420 nan 0.000 0.281 241 P C -0.683 176.704 177.300 0.145 0.000 1.281 241 P CA -0.189 62.991 63.100 0.133 0.000 0.811 241 P CB 1.146 32.811 31.700 -0.058 0.000 1.154 242 Y N -0.528 119.795 120.300 0.039 0.000 2.487 242 Y HA 0.774 5.317 4.550 -0.012 0.000 0.337 242 Y C -1.205 174.640 175.900 -0.092 0.000 1.076 242 Y CA -1.678 56.369 58.100 -0.090 0.000 1.115 242 Y CB 1.051 39.477 38.460 -0.057 0.000 1.235 242 Y HN 0.196 nan 8.280 nan 0.000 0.468 243 L N 2.573 123.803 121.223 0.011 0.000 2.376 243 L HA 0.495 4.828 4.340 -0.012 0.000 0.275 243 L C -1.120 175.831 176.870 0.134 0.000 0.987 243 L CA -0.724 54.142 54.840 0.043 0.000 0.828 243 L CB 1.957 44.053 42.059 0.062 0.000 1.249 243 L HN 0.818 nan 8.230 nan 0.000 0.409 244 E N 4.378 124.675 120.200 0.162 0.000 2.223 244 E HA 0.466 4.809 4.350 -0.012 0.000 0.282 244 E C -0.634 175.977 176.600 0.017 0.000 1.046 244 E CA -0.353 56.105 56.400 0.095 0.000 0.857 244 E CB 1.345 31.126 29.700 0.134 0.000 1.055 244 E HN 0.542 nan 8.360 nan 0.000 0.409 245 V N 0.099 119.943 119.914 -0.116 0.000 2.960 245 V HA 0.458 4.571 4.120 -0.012 0.000 0.315 245 V C -0.128 175.980 176.094 0.022 0.000 1.087 245 V CA -1.120 61.065 62.300 -0.192 0.000 0.982 245 V CB 1.826 33.127 31.823 -0.869 0.000 1.039 245 V HN 0.530 nan 8.190 nan 0.000 0.437 246 E N 2.856 123.254 120.200 0.330 0.000 2.349 246 E HA 0.333 4.676 4.350 -0.012 0.000 0.262 246 E C -2.446 174.309 176.600 0.259 0.000 1.088 246 E CA -2.040 54.520 56.400 0.268 0.000 0.899 246 E CB 0.929 30.789 29.700 0.267 0.000 1.044 246 E HN 0.646 nan 8.360 nan 0.000 0.420 247 P HA 0.054 nan 4.420 nan 0.000 0.252 247 P C -1.092 176.284 177.300 0.125 0.000 1.727 247 P CA 0.279 63.472 63.100 0.156 0.000 1.134 247 P CB -0.189 31.561 31.700 0.085 0.000 1.876 248 R N 0.217 120.849 120.500 0.220 0.000 2.855 248 R HA 0.439 4.772 4.340 -0.012 0.000 0.274 248 R C -1.228 175.173 176.300 0.168 0.000 0.997 248 R CA -1.197 54.954 56.100 0.085 0.000 0.856 248 R CB 0.548 30.791 30.300 -0.096 0.000 1.378 248 R HN -0.191 nan 8.270 nan 0.000 0.462 249 K N 0.687 121.077 120.400 -0.017 0.000 2.322 249 K HA 0.234 4.547 4.320 -0.012 0.000 0.283 249 K C -1.193 175.377 176.600 -0.049 0.000 1.042 249 K CA 0.036 56.316 56.287 -0.012 0.000 0.958 249 K CB 0.396 32.849 32.500 -0.079 0.000 0.984 249 K HN 0.295 nan 8.250 nan 0.000 0.473 250 Y N 0.980 121.242 120.300 -0.063 0.000 2.485 250 Y HA 0.320 4.864 4.550 -0.011 0.000 0.345 250 Y C 0.159 175.862 175.900 -0.329 0.000 0.998 250 Y CA -0.882 57.101 58.100 -0.194 0.000 1.059 250 Y CB 1.785 40.069 38.460 -0.295 0.000 1.234 250 Y HN 0.418 nan 8.280 nan 0.000 0.461 251 R N 2.696 123.060 120.500 -0.226 0.000 2.346 251 R HA 0.576 4.909 4.340 -0.012 0.000 0.311 251 R C -2.022 174.090 176.300 -0.312 0.000 0.983 251 R CA -0.380 55.620 56.100 -0.168 0.000 0.880 251 R CB 0.528 30.792 30.300 -0.061 0.000 1.100 251 R HN 0.553 nan 8.270 nan 0.000 0.453 252 F N 2.971 123.013 119.950 0.153 0.000 2.507 252 F HA 0.469 4.990 4.527 -0.011 0.000 0.325 252 F C 0.028 175.882 175.800 0.090 0.000 1.116 252 F CA -0.972 57.118 58.000 0.150 0.000 0.930 252 F CB 1.723 40.836 39.000 0.188 0.000 1.146 252 F HN 0.250 nan 8.300 nan 0.000 0.447 253 R N 3.152 123.806 120.500 0.257 0.000 2.233 253 R HA 0.443 4.776 4.340 -0.012 0.000 0.334 253 R C -1.153 175.204 176.300 0.095 0.000 1.037 253 R CA -0.527 55.651 56.100 0.129 0.000 0.920 253 R CB 0.695 31.043 30.300 0.080 0.000 1.137 253 R HN 0.347 nan 8.270 nan 0.000 0.492 254 V N 5.511 125.469 119.914 0.075 0.000 2.383 254 V HA 0.432 4.545 4.120 -0.012 0.000 0.275 254 V C 0.571 176.618 176.094 -0.078 0.000 1.036 254 V CA -0.526 61.783 62.300 0.017 0.000 0.889 254 V CB 1.220 33.089 31.823 0.076 0.000 0.985 254 V HN 0.528 nan 8.190 nan 0.000 0.459 255 I N 4.239 124.692 120.570 -0.196 0.000 2.447 255 I HA 0.358 4.521 4.170 -0.012 0.000 0.287 255 I C -0.067 175.791 176.117 -0.431 0.000 1.023 255 I CA -0.504 60.562 61.300 -0.390 0.000 1.083 255 I CB 1.833 39.527 38.000 -0.510 0.000 1.245 255 I HN 0.475 nan 8.210 nan 0.000 0.434 256 N N 5.417 123.868 118.700 -0.415 0.000 2.415 256 N HA 0.271 5.004 4.740 -0.012 0.000 0.250 256 N C 0.202 175.387 175.510 -0.540 0.000 1.127 256 N CA -0.022 52.843 53.050 -0.310 0.000 0.945 256 N CB 1.368 39.814 38.487 -0.068 0.000 1.196 256 N HN 0.748 nan 8.380 nan 0.000 0.499 257 A N 2.419 124.957 122.820 -0.471 0.000 2.507 257 A HA 0.246 4.559 4.320 -0.012 0.000 0.270 257 A C 0.367 177.935 177.584 -0.028 0.000 1.318 257 A CA -0.407 51.350 52.037 -0.468 0.000 0.924 257 A CB -0.046 18.738 19.000 -0.359 0.000 1.061 257 A HN 0.491 nan 8.150 nan 0.000 0.516 258 S N 0.168 115.898 115.700 0.049 0.000 2.610 258 S HA 0.169 4.632 4.470 -0.012 0.000 0.273 258 S C 0.991 175.708 174.600 0.196 0.000 1.274 258 S CA -0.520 57.790 58.200 0.182 0.000 1.023 258 S CB 0.993 64.345 63.200 0.253 0.000 0.962 258 S HN 0.525 nan 8.310 nan 0.000 0.523 259 N N 1.320 120.173 118.700 0.254 0.000 2.106 259 N HA -0.038 4.695 4.740 -0.012 0.000 0.188 259 N C 1.382 176.995 175.510 0.171 0.000 1.029 259 N CA 1.494 54.681 53.050 0.229 0.000 0.848 259 N CB -0.027 38.620 38.487 0.266 0.000 1.007 259 N HN 0.549 nan 8.380 nan 0.000 0.423 260 T N -1.219 113.424 114.554 0.148 0.000 3.115 260 T HA 0.165 4.508 4.350 -0.012 0.000 0.256 260 T C 0.484 175.162 174.700 -0.037 0.000 0.970 260 T CA -0.455 61.663 62.100 0.030 0.000 1.010 260 T CB 0.699 69.581 68.868 0.024 0.000 1.151 260 T HN 0.013 nan 8.240 nan 0.000 0.479 261 R N 2.675 123.136 120.500 -0.064 0.000 2.538 261 R HA 0.150 4.483 4.340 -0.012 0.000 0.282 261 R C -0.836 175.255 176.300 -0.349 0.000 1.009 261 R CA 0.678 56.623 56.100 -0.258 0.000 1.063 261 R CB 0.193 30.260 30.300 -0.388 0.000 0.945 261 R HN 0.101 nan 8.270 nan 0.000 0.414 262 T N 4.493 118.845 114.554 -0.337 0.000 2.837 262 T HA 0.301 4.644 4.350 -0.012 0.000 0.285 262 T C -1.052 173.371 174.700 -0.462 0.000 0.984 262 T CA -0.137 61.797 62.100 -0.278 0.000 1.049 262 T CB 0.468 69.274 68.868 -0.103 0.000 0.947 262 T HN 0.352 nan 8.240 nan 0.000 0.472 263 Y N 1.765 122.022 120.300 -0.071 0.000 2.446 263 Y HA 0.470 5.012 4.550 -0.013 0.000 0.338 263 Y C 0.599 176.403 175.900 -0.160 0.000 1.055 263 Y CA -1.117 56.916 58.100 -0.112 0.000 1.101 263 Y CB 1.401 39.771 38.460 -0.149 0.000 1.221 263 Y HN 0.582 nan 8.280 nan 0.000 0.460 264 N N 2.353 121.039 118.700 -0.024 0.000 2.576 264 N HA 0.434 5.167 4.740 -0.012 0.000 0.269 264 N C -1.943 173.457 175.510 -0.184 0.000 1.058 264 N CA -0.252 52.721 53.050 -0.130 0.000 0.860 264 N CB 0.638 39.085 38.487 -0.067 0.000 1.249 264 N HN 0.528 nan 8.380 nan 0.000 0.525 265 L N 2.234 123.193 121.223 -0.440 0.000 2.325 265 L HA 0.635 4.968 4.340 -0.012 0.000 0.279 265 L C 0.139 176.930 176.870 -0.132 0.000 1.054 265 L CA -0.502 54.092 54.840 -0.411 0.000 0.804 265 L CB 1.420 42.953 42.059 -0.876 0.000 1.200 265 L HN 0.624 nan 8.230 nan 0.000 0.436 266 S N 2.489 118.245 115.700 0.093 0.000 2.625 266 S HA 0.693 5.156 4.470 -0.012 0.000 0.271 266 S C -1.100 173.567 174.600 0.110 0.000 1.161 266 S CA -1.005 57.310 58.200 0.191 0.000 0.820 266 S CB 1.653 64.889 63.200 0.060 0.000 1.137 266 S HN 0.415 nan 8.310 nan 0.000 0.470 267 L N 1.951 123.129 121.223 -0.075 0.000 2.307 267 L HA 0.445 4.778 4.340 -0.012 0.000 0.284 267 L C 0.646 177.457 176.870 -0.098 0.000 1.023 267 L CA -0.763 54.017 54.840 -0.099 0.000 0.810 267 L CB 1.498 43.410 42.059 -0.244 0.000 1.231 267 L HN 0.980 nan 8.230 nan 0.000 0.423 268 D N 1.188 121.545 120.400 -0.072 0.000 2.363 268 D HA -0.158 4.475 4.640 -0.012 0.000 0.220 268 D C 0.898 177.142 176.300 -0.095 0.000 0.994 268 D CA 0.520 54.478 54.000 -0.069 0.000 0.890 268 D CB -0.087 40.682 40.800 -0.052 0.000 0.906 268 D HN 0.593 nan 8.370 nan 0.000 0.530 269 N N 0.241 118.853 118.700 -0.147 0.000 2.383 269 N HA 0.057 4.790 4.740 -0.012 0.000 0.192 269 N C 1.545 176.958 175.510 -0.162 0.000 1.141 269 N CA 0.648 53.590 53.050 -0.180 0.000 0.851 269 N CB -0.337 37.963 38.487 -0.311 0.000 0.976 269 N HN 0.246 nan 8.380 nan 0.000 0.465 270 G N -1.015 107.704 108.800 -0.135 0.000 2.166 270 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.260 270 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.260 270 G C 0.467 175.296 174.900 -0.119 0.000 0.986 270 G CA 0.270 45.307 45.100 -0.104 0.000 0.683 270 G HN 0.794 nan 8.290 nan 0.000 0.527 271 G N -0.766 107.920 108.800 -0.190 0.000 2.664 271 G HA2 0.439 4.392 3.960 -0.012 0.000 0.242 271 G HA3 0.439 4.392 3.960 -0.012 0.000 0.242 271 G C -0.257 174.494 174.900 -0.248 0.000 1.225 271 G CA 0.063 45.077 45.100 -0.145 0.000 0.849 271 G HN 0.236 nan 8.290 nan 0.000 0.581 272 D N -0.455 119.838 120.400 -0.178 0.000 2.253 272 D HA 0.406 5.039 4.640 -0.012 0.000 0.249 272 D C -0.211 175.914 176.300 -0.291 0.000 1.049 272 D CA 0.089 53.970 54.000 -0.199 0.000 0.929 272 D CB 1.301 42.075 40.800 -0.043 0.000 1.176 272 D HN 0.075 nan 8.370 nan 0.000 0.437 273 F N 0.549 120.552 119.950 0.088 0.000 2.379 273 F HA 0.399 4.918 4.527 -0.012 0.000 0.332 273 F C 0.794 176.632 175.800 0.062 0.000 1.096 273 F CA -0.702 57.360 58.000 0.103 0.000 1.105 273 F CB 0.683 39.819 39.000 0.228 0.000 1.189 273 F HN 0.026 nan 8.300 nan 0.000 0.515 274 I N 2.260 122.960 120.570 0.216 0.000 2.359 274 I HA 0.185 4.348 4.170 -0.012 0.000 0.284 274 I C -0.302 175.860 176.117 0.075 0.000 1.018 274 I CA -0.521 60.842 61.300 0.104 0.000 1.173 274 I CB 1.177 39.199 38.000 0.037 0.000 1.326 274 I HN 0.560 nan 8.210 nan 0.000 0.462 275 Q N 6.476 126.298 119.800 0.035 0.000 2.293 275 Q HA 0.248 4.580 4.340 -0.012 0.000 0.263 275 Q C 0.715 176.659 176.000 -0.094 0.000 1.002 275 Q CA -0.053 55.708 55.803 -0.071 0.000 0.910 275 Q CB 1.028 29.668 28.738 -0.164 0.000 1.185 275 Q HN 0.847 nan 8.270 nan 0.000 0.401 276 I N 0.400 120.911 120.570 -0.098 0.000 4.187 276 I HA 0.522 4.685 4.170 -0.012 0.000 0.326 276 I C 0.549 176.596 176.117 -0.116 0.000 1.302 276 I CA -0.288 60.958 61.300 -0.091 0.000 1.196 276 I CB 0.992 38.960 38.000 -0.053 0.000 1.095 276 I HN 0.466 nan 8.210 nan 0.000 0.411 277 G N 0.915 109.617 108.800 -0.163 0.000 2.718 277 G HA2 0.593 4.545 3.960 -0.012 0.000 0.295 277 G HA3 0.593 4.545 3.960 -0.012 0.000 0.295 277 G C -1.059 173.675 174.900 -0.278 0.000 1.421 277 G CA -0.050 44.949 45.100 -0.168 0.000 0.902 277 G HN 0.271 nan 8.290 nan 0.000 0.501 278 S N -0.178 115.385 115.700 -0.229 0.000 2.798 278 S HA 0.514 4.977 4.470 -0.012 0.000 0.312 278 S C 0.562 175.091 174.600 -0.118 0.000 1.122 278 S CA -0.427 57.616 58.200 -0.261 0.000 0.949 278 S CB 1.708 64.759 63.200 -0.247 0.000 1.235 278 S HN 0.407 nan 8.310 nan 0.000 0.552 279 D N 1.394 121.745 120.400 -0.081 0.000 2.157 279 D HA -0.114 4.519 4.640 -0.012 0.000 0.191 279 D C 1.704 178.004 176.300 -0.000 0.000 1.004 279 D CA 2.071 56.060 54.000 -0.018 0.000 0.854 279 D CB -0.972 39.832 40.800 0.006 0.000 0.936 279 D HN 0.790 nan 8.370 nan 0.000 0.446 280 G N -0.854 107.948 108.800 0.003 0.000 3.088 280 G HA2 0.421 4.374 3.960 -0.012 0.000 0.212 280 G HA3 0.421 4.374 3.960 -0.012 0.000 0.212 280 G C 0.737 175.655 174.900 0.029 0.000 1.173 280 G CA 0.528 45.641 45.100 0.021 0.000 0.779 280 G HN 0.669 nan 8.290 nan 0.000 0.540 281 G N -0.560 108.253 108.800 0.022 0.000 2.318 281 G HA2 -0.075 3.878 3.960 -0.012 0.000 0.367 281 G HA3 -0.075 3.878 3.960 -0.012 0.000 0.367 281 G C -0.476 174.430 174.900 0.011 0.000 1.260 281 G CA -0.931 44.177 45.100 0.014 0.000 1.055 281 G HN 0.395 nan 8.290 nan 0.000 0.484 282 L N 1.049 122.278 121.223 0.010 0.000 2.490 282 L HA 0.261 4.594 4.340 -0.012 0.000 0.274 282 L C 1.253 178.103 176.870 -0.034 0.000 1.201 282 L CA -0.255 54.572 54.840 -0.021 0.000 0.869 282 L CB 0.113 42.164 42.059 -0.013 0.000 1.123 282 L HN 0.428 nan 8.230 nan 0.000 0.484 283 L N 5.109 126.272 121.223 -0.099 0.000 2.476 283 L HA 0.086 4.419 4.340 -0.012 0.000 0.264 283 L C -1.063 175.695 176.870 -0.185 0.000 1.224 283 L CA -1.371 53.376 54.840 -0.155 0.000 0.821 283 L CB -0.051 41.900 42.059 -0.179 0.000 1.101 283 L HN 0.489 nan 8.230 nan 0.000 0.488 284 P HA -0.087 nan 4.420 nan 0.000 0.216 284 P C 0.016 177.119 177.300 -0.328 0.000 1.153 284 P CA 1.427 64.240 63.100 -0.477 0.000 0.848 284 P CB 0.315 31.290 31.700 -1.207 0.000 0.787 285 R N -0.130 120.204 120.500 -0.276 0.000 2.628 285 R HA 0.348 4.681 4.340 -0.012 0.000 0.288 285 R C 0.184 176.405 176.300 -0.132 0.000 0.980 285 R CA -0.627 55.381 56.100 -0.153 0.000 0.891 285 R CB 1.525 31.770 30.300 -0.091 0.000 1.188 285 R HN 0.087 nan 8.270 nan 0.000 0.450 286 S N 0.309 115.936 115.700 -0.122 0.000 2.573 286 S HA 0.301 4.764 4.470 -0.012 0.000 0.277 286 S C 0.249 174.804 174.600 -0.075 0.000 1.346 286 S CA -0.516 57.626 58.200 -0.097 0.000 1.034 286 S CB 0.759 63.905 63.200 -0.090 0.000 0.879 286 S HN 0.276 nan 8.310 nan 0.000 0.528 287 V N 2.672 122.555 119.914 -0.051 0.000 2.525 287 V HA 0.440 4.553 4.120 -0.012 0.000 0.299 287 V C 0.002 176.113 176.094 0.028 0.000 1.034 287 V CA -0.872 61.419 62.300 -0.016 0.000 0.863 287 V CB 1.621 33.434 31.823 -0.016 0.000 0.999 287 V HN 0.986 nan 8.190 nan 0.000 0.423 288 K N 4.846 125.268 120.400 0.037 0.000 2.312 288 K HA 0.673 4.986 4.320 -0.012 0.000 0.287 288 K C -1.249 175.418 176.600 0.112 0.000 1.062 288 K CA -0.247 56.079 56.287 0.066 0.000 0.934 288 K CB 0.534 33.055 32.500 0.034 0.000 1.027 288 K HN 0.594 nan 8.250 nan 0.000 0.478 289 L N 3.641 124.978 121.223 0.189 0.000 2.401 289 L HA 0.301 4.634 4.340 -0.012 0.000 0.266 289 L C 0.448 177.487 176.870 0.283 0.000 0.991 289 L CA -0.828 54.170 54.840 0.263 0.000 0.818 289 L CB 1.865 44.158 42.059 0.389 0.000 1.321 289 L HN 0.635 nan 8.230 nan 0.000 0.413 290 N N -0.101 118.727 118.700 0.213 0.000 2.405 290 N HA 0.010 4.743 4.740 -0.012 0.000 0.175 290 N C -0.185 175.478 175.510 0.255 0.000 1.051 290 N CA 0.399 53.533 53.050 0.141 0.000 0.899 290 N CB 0.585 39.113 38.487 0.067 0.000 1.000 290 N HN 0.713 nan 8.380 nan 0.000 0.451 291 S N -1.188 114.713 115.700 0.336 0.000 2.588 291 S HA 0.629 5.092 4.470 -0.012 0.000 0.269 291 S C -1.265 173.506 174.600 0.284 0.000 1.157 291 S CA -1.024 57.344 58.200 0.281 0.000 0.824 291 S CB 1.114 64.382 63.200 0.113 0.000 1.126 291 S HN 0.150 nan 8.310 nan 0.000 0.464 292 F N -1.266 118.667 119.950 -0.028 0.000 2.665 292 F HA 0.818 5.339 4.527 -0.011 0.000 0.308 292 F C -0.553 175.123 175.800 -0.207 0.000 1.112 292 F CA -0.870 57.036 58.000 -0.157 0.000 0.972 292 F CB 1.292 40.071 39.000 -0.369 0.000 1.295 292 F HN 0.680 nan 8.300 nan 0.000 0.440 293 S N 2.104 117.824 115.700 0.033 0.000 2.565 293 S HA 0.730 5.193 4.470 -0.012 0.000 0.274 293 S C -1.110 173.514 174.600 0.039 0.000 1.309 293 S CA -0.373 57.836 58.200 0.014 0.000 1.043 293 S CB 1.023 64.286 63.200 0.106 0.000 0.939 293 S HN 0.793 nan 8.310 nan 0.000 0.504 294 L N 4.431 125.672 121.223 0.031 0.000 2.573 294 L HA 0.650 4.983 4.340 -0.012 0.000 0.260 294 L C -0.164 176.767 176.870 0.101 0.000 0.997 294 L CA 0.045 54.930 54.840 0.075 0.000 0.890 294 L CB 0.965 43.054 42.059 0.050 0.000 1.179 294 L HN 0.781 nan 8.230 nan 0.000 0.439 295 A N 5.178 128.053 122.820 0.092 0.000 2.271 295 A HA 0.835 5.148 4.320 -0.012 0.000 0.288 295 A C -2.491 175.120 177.584 0.044 0.000 1.094 295 A CA -1.510 50.567 52.037 0.067 0.000 0.828 295 A CB -0.185 18.869 19.000 0.090 0.000 1.091 295 A HN 0.537 nan 8.150 nan 0.000 0.493 296 P HA 0.161 nan 4.420 nan 0.000 0.260 296 P C 0.610 177.836 177.300 -0.123 0.000 1.172 296 P CA 2.205 65.301 63.100 -0.006 0.000 0.760 296 P CB 0.658 32.420 31.700 0.104 0.000 0.773 297 A N 2.551 125.183 122.820 -0.313 0.000 3.737 297 A HA -0.262 4.051 4.320 -0.012 0.000 0.260 297 A C 0.632 178.049 177.584 -0.278 0.000 1.021 297 A CA 0.860 52.653 52.037 -0.406 0.000 1.356 297 A CB -2.403 16.196 19.000 -0.668 0.000 1.043 297 A HN 0.568 nan 8.150 nan 0.000 0.877 298 E N -0.363 119.760 120.200 -0.128 0.000 2.398 298 E HA 0.419 4.761 4.350 -0.012 0.000 0.263 298 E C 0.138 176.693 176.600 -0.076 0.000 1.046 298 E CA 0.006 56.393 56.400 -0.022 0.000 0.908 298 E CB 0.261 30.024 29.700 0.105 0.000 0.963 298 E HN 0.442 nan 8.360 nan 0.000 0.431 299 R N 1.249 121.747 120.500 -0.003 0.000 2.686 299 R HA 0.381 4.714 4.340 -0.012 0.000 0.286 299 R C -1.370 175.001 176.300 0.117 0.000 0.969 299 R CA -0.527 55.572 56.100 -0.002 0.000 0.898 299 R CB 1.169 31.431 30.300 -0.062 0.000 1.183 299 R HN 0.485 nan 8.270 nan 0.000 0.456 300 Y N 0.411 120.613 120.300 -0.164 0.000 2.341 300 Y HA 0.258 4.801 4.550 -0.011 0.000 0.338 300 Y C -0.349 175.443 175.900 -0.180 0.000 0.965 300 Y CA -0.830 57.106 58.100 -0.273 0.000 1.108 300 Y CB 2.034 40.116 38.460 -0.630 0.000 1.180 300 Y HN 0.436 nan 8.280 nan 0.000 0.458 301 D N 5.882 126.224 120.400 -0.097 0.000 2.317 301 D HA 0.345 4.978 4.640 -0.012 0.000 0.234 301 D C -0.799 175.482 176.300 -0.032 0.000 1.112 301 D CA -0.034 53.947 54.000 -0.032 0.000 0.840 301 D CB 0.573 41.343 40.800 -0.049 0.000 1.078 301 D HN 0.581 nan 8.370 nan 0.000 0.486 302 I N 0.060 120.667 120.570 0.061 0.000 2.934 302 I HA 0.574 4.737 4.170 -0.012 0.000 0.306 302 I C -0.840 175.365 176.117 0.147 0.000 1.110 302 I CA -1.156 60.203 61.300 0.099 0.000 1.019 302 I CB 2.228 40.316 38.000 0.146 0.000 1.227 302 I HN 0.087 nan 8.210 nan 0.000 0.434 303 I N 4.386 125.029 120.570 0.122 0.000 2.377 303 I HA 0.463 4.626 4.170 -0.012 0.000 0.293 303 I C -0.576 175.613 176.117 0.120 0.000 0.987 303 I CA -0.619 60.731 61.300 0.085 0.000 1.185 303 I CB 1.976 39.985 38.000 0.016 0.000 1.341 303 I HN 0.428 nan 8.210 nan 0.000 0.455 304 I N 4.945 125.560 120.570 0.076 0.000 2.404 304 I HA 0.247 4.410 4.170 -0.012 0.000 0.293 304 I C -0.610 175.287 176.117 -0.367 0.000 0.992 304 I CA -0.546 60.641 61.300 -0.188 0.000 1.149 304 I CB 1.680 39.444 38.000 -0.394 0.000 1.315 304 I HN 0.448 nan 8.210 nan 0.000 0.446 305 D N 5.902 126.112 120.400 -0.317 0.000 2.412 305 D HA 0.241 4.874 4.640 -0.012 0.000 0.224 305 D C 0.116 176.275 176.300 -0.235 0.000 1.093 305 D CA -0.241 53.632 54.000 -0.212 0.000 0.850 305 D CB 0.657 41.371 40.800 -0.143 0.000 1.046 305 D HN 0.258 nan 8.370 nan 0.000 0.507 306 F N 1.414 121.408 119.950 0.072 0.000 2.773 306 F HA 0.045 4.564 4.527 -0.012 0.000 0.304 306 F C 2.333 178.094 175.800 -0.066 0.000 1.129 306 F CA -0.015 58.051 58.000 0.110 0.000 1.378 306 F CB -0.057 39.028 39.000 0.141 0.000 1.095 306 F HN 0.266 nan 8.300 nan 0.000 0.565 307 T N 0.121 114.662 114.554 -0.022 0.000 2.699 307 T HA -0.251 4.092 4.350 -0.012 0.000 0.268 307 T C 2.159 176.771 174.700 -0.147 0.000 1.036 307 T CA 1.654 63.713 62.100 -0.067 0.000 1.147 307 T CB -0.301 68.508 68.868 -0.098 0.000 0.862 307 T HN 0.340 nan 8.240 nan 0.000 0.446 308 A N -0.244 122.343 122.820 -0.389 0.000 2.307 308 A HA 0.259 4.572 4.320 -0.012 0.000 0.218 308 A C 0.481 177.920 177.584 -0.241 0.000 1.228 308 A CA 0.011 51.821 52.037 -0.379 0.000 0.857 308 A CB -0.238 18.465 19.000 -0.494 0.000 0.897 308 A HN 0.564 nan 8.150 nan 0.000 0.495 309 Y N 0.056 120.403 120.300 0.078 0.000 2.720 309 Y HA 0.301 4.845 4.550 -0.011 0.000 0.268 309 Y C 0.496 176.437 175.900 0.068 0.000 1.142 309 Y CA -1.674 56.475 58.100 0.082 0.000 1.193 309 Y CB -0.601 37.942 38.460 0.140 0.000 1.176 309 Y HN 0.421 nan 8.280 nan 0.000 0.542 310 E N 0.460 120.754 120.200 0.156 0.000 2.452 310 E HA 0.269 4.612 4.350 -0.012 0.000 0.261 310 E C 1.360 178.008 176.600 0.081 0.000 0.987 310 E CA 1.418 57.878 56.400 0.099 0.000 0.926 310 E CB 0.225 29.961 29.700 0.060 0.000 0.934 310 E HN 0.659 nan 8.360 nan 0.000 0.452 311 G N 3.468 112.300 108.800 0.052 0.000 2.284 311 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.247 311 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.247 311 G C 0.049 174.962 174.900 0.021 0.000 1.012 311 G CA 0.424 45.542 45.100 0.029 0.000 0.618 311 G HN 0.606 nan 8.290 nan 0.000 0.521 312 E N 0.665 120.893 120.200 0.047 0.000 2.349 312 E HA 0.549 4.892 4.350 -0.012 0.000 0.265 312 E C -0.331 176.263 176.600 -0.011 0.000 1.064 312 E CA 0.010 56.424 56.400 0.023 0.000 0.886 312 E CB 1.028 30.753 29.700 0.042 0.000 1.036 312 E HN 0.139 nan 8.360 nan 0.000 0.413 313 S N 1.796 117.471 115.700 -0.042 0.000 2.433 313 S HA 0.413 4.876 4.470 -0.012 0.000 0.310 313 S C -0.382 174.167 174.600 -0.084 0.000 1.097 313 S CA -0.539 57.614 58.200 -0.079 0.000 1.103 313 S CB 0.241 63.376 63.200 -0.108 0.000 0.992 313 S HN 0.285 nan 8.310 nan 0.000 0.469 314 I N 3.940 124.476 120.570 -0.056 0.000 2.418 314 I HA 0.432 4.595 4.170 -0.012 0.000 0.287 314 I C -0.623 175.448 176.117 -0.077 0.000 1.008 314 I CA -0.538 60.747 61.300 -0.025 0.000 1.104 314 I CB 1.517 39.578 38.000 0.102 0.000 1.264 314 I HN 0.443 nan 8.210 nan 0.000 0.438 315 I N 6.346 126.835 120.570 -0.135 0.000 2.342 315 I HA 0.142 4.305 4.170 -0.012 0.000 0.291 315 I C -0.139 175.936 176.117 -0.070 0.000 1.010 315 I CA -0.710 60.468 61.300 -0.202 0.000 1.308 315 I CB 1.352 39.267 38.000 -0.142 0.000 1.400 315 I HN 0.380 nan 8.210 nan 0.000 0.488 316 L N 8.017 129.180 121.223 -0.100 0.000 2.485 316 L HA 0.348 4.681 4.340 -0.012 0.000 0.279 316 L C 0.354 177.227 176.870 0.006 0.000 1.124 316 L CA 0.432 55.276 54.840 0.007 0.000 0.888 316 L CB -0.149 41.876 42.059 -0.057 0.000 1.217 316 L HN 0.676 nan 8.230 nan 0.000 0.464 317 A N 4.374 127.210 122.820 0.028 0.000 2.294 317 A HA 0.674 4.987 4.320 -0.012 0.000 0.330 317 A C -0.492 177.104 177.584 0.021 0.000 1.133 317 A CA -0.680 51.373 52.037 0.027 0.000 0.836 317 A CB 0.739 19.746 19.000 0.012 0.000 1.190 317 A HN 0.709 nan 8.150 nan 0.000 0.492 318 N N -0.574 118.149 118.700 0.039 0.000 2.346 318 N HA 0.354 5.087 4.740 -0.012 0.000 0.289 318 N C 0.203 175.727 175.510 0.023 0.000 1.027 318 N CA 0.144 53.224 53.050 0.051 0.000 0.864 318 N CB 1.854 40.428 38.487 0.146 0.000 1.370 318 N HN 0.466 nan 8.380 nan 0.000 0.481 319 S N 1.383 117.082 115.700 -0.001 0.000 2.539 319 S HA 0.398 4.861 4.470 -0.012 0.000 0.221 319 S C 0.535 175.122 174.600 -0.021 0.000 0.987 319 S CA -0.363 57.831 58.200 -0.011 0.000 0.929 319 S CB 0.139 63.331 63.200 -0.015 0.000 0.832 319 S HN 0.634 nan 8.310 nan 0.000 0.492 320 A N 1.457 124.259 122.820 -0.030 0.000 2.328 320 A HA 0.721 5.034 4.320 -0.012 0.000 0.284 320 A C 0.714 178.256 177.584 -0.069 0.000 1.160 320 A CA -0.182 51.822 52.037 -0.054 0.000 0.818 320 A CB 0.075 19.027 19.000 -0.080 0.000 1.087 320 A HN 0.501 nan 8.150 nan 0.000 0.504 321 G N -0.493 108.269 108.800 -0.063 0.000 2.507 321 G HA2 0.433 4.385 3.960 -0.012 0.000 0.271 321 G HA3 0.433 4.385 3.960 -0.012 0.000 0.271 321 G C -0.474 174.367 174.900 -0.098 0.000 1.189 321 G CA -0.139 44.920 45.100 -0.069 0.000 0.859 321 G HN 1.131 nan 8.290 nan 0.000 0.542 322 c N 0.905 119.442 118.600 -0.105 0.000 2.547 322 c HA 0.651 5.214 4.570 -0.012 0.000 0.327 322 c C 1.004 175.026 174.090 -0.114 0.000 1.076 322 c CA 0.449 56.701 56.329 -0.128 0.000 1.390 322 c CB -0.463 41.943 42.510 -0.174 0.000 1.918 322 c HN 1.998 nan 8.230 nan 0.000 0.438 323 G N 4.084 112.829 108.800 -0.091 0.000 2.176 323 G HA2 0.322 4.275 3.960 -0.012 0.000 0.252 323 G HA3 0.322 4.275 3.960 -0.012 0.000 0.252 323 G C 0.672 175.533 174.900 -0.064 0.000 1.024 323 G CA 0.618 45.671 45.100 -0.078 0.000 0.755 323 G HN 2.528 nan 8.290 nan 0.000 0.507 324 G N -1.491 107.275 108.800 -0.056 0.000 2.351 324 G HA2 0.453 4.406 3.960 -0.012 0.000 0.353 324 G HA3 0.453 4.406 3.960 -0.012 0.000 0.353 324 G C -0.861 174.012 174.900 -0.046 0.000 1.358 324 G CA -0.023 45.049 45.100 -0.047 0.000 0.995 324 G HN 0.422 nan 8.290 nan 0.000 0.611 325 D N -0.187 120.191 120.400 -0.038 0.000 2.368 325 D HA 0.387 5.020 4.640 -0.012 0.000 0.240 325 D C 1.378 177.658 176.300 -0.034 0.000 1.169 325 D CA 0.414 54.393 54.000 -0.034 0.000 0.906 325 D CB 1.429 42.212 40.800 -0.029 0.000 1.187 325 D HN 0.997 nan 8.370 nan 0.000 0.435 326 V N 0.101 119.998 119.914 -0.029 0.000 2.811 326 V HA 0.166 4.279 4.120 -0.012 0.000 0.302 326 V C 0.450 176.530 176.094 -0.023 0.000 1.063 326 V CA -0.777 61.510 62.300 -0.021 0.000 1.088 326 V CB 0.833 32.649 31.823 -0.011 0.000 0.982 326 V HN 0.379 nan 8.190 nan 0.000 0.485 327 N N 4.535 123.223 118.700 -0.020 0.000 2.426 327 N HA 0.383 5.116 4.740 -0.012 0.000 0.257 327 N C -1.815 173.664 175.510 -0.051 0.000 1.002 327 N CA -2.288 50.741 53.050 -0.034 0.000 0.942 327 N CB 1.640 40.110 38.487 -0.028 0.000 1.112 327 N HN 0.388 nan 8.380 nan 0.000 0.499 328 P HA -0.121 nan 4.420 nan 0.000 0.218 328 P C 0.499 177.722 177.300 -0.129 0.000 1.146 328 P CA 1.227 64.281 63.100 -0.076 0.000 0.820 328 P CB 0.475 32.137 31.700 -0.064 0.000 0.778 329 E N -1.604 118.505 120.200 -0.151 0.000 2.442 329 E HA 0.003 4.346 4.350 -0.012 0.000 0.195 329 E C 1.501 177.859 176.600 -0.402 0.000 1.030 329 E CA 1.076 57.330 56.400 -0.243 0.000 0.869 329 E CB -0.189 29.399 29.700 -0.186 0.000 0.857 329 E HN 0.420 nan 8.360 nan 0.000 0.505 330 T N -1.037 113.354 114.554 -0.271 0.000 3.216 330 T HA -0.029 4.313 4.350 -0.012 0.000 0.167 330 T C 1.193 175.933 174.700 0.067 0.000 0.905 330 T CA 0.241 62.217 62.100 -0.206 0.000 1.042 330 T CB -0.544 68.393 68.868 0.116 0.000 1.787 330 T HN -0.065 nan 8.240 nan 0.000 0.355 331 D N 1.850 122.362 120.400 0.187 0.000 2.363 331 D HA 0.227 4.859 4.640 -0.012 0.000 0.226 331 D C 1.796 178.193 176.300 0.162 0.000 1.020 331 D CA 0.667 54.819 54.000 0.253 0.000 0.892 331 D CB -0.400 40.498 40.800 0.163 0.000 0.900 331 D HN 0.578 nan 8.370 nan 0.000 0.531 332 A N 0.117 122.976 122.820 0.065 0.000 2.168 332 A HA -0.052 4.261 4.320 -0.012 0.000 0.215 332 A C 0.779 178.394 177.584 0.053 0.000 1.152 332 A CA 0.168 52.227 52.037 0.036 0.000 0.716 332 A CB -0.275 18.715 19.000 -0.016 0.000 0.794 332 A HN 0.173 nan 8.150 nan 0.000 0.465 333 N N -0.245 118.497 118.700 0.070 0.000 2.321 333 N HA 0.430 5.163 4.740 -0.012 0.000 0.299 333 N C -0.032 175.689 175.510 0.352 0.000 1.048 333 N CA -0.564 52.552 53.050 0.109 0.000 0.836 333 N CB 1.841 40.221 38.487 -0.179 0.000 1.269 333 N HN -0.044 nan 8.380 nan 0.000 0.486 334 I N 0.327 121.063 120.570 0.277 0.000 3.196 334 I HA 0.244 4.407 4.170 -0.012 0.000 0.248 334 I C 0.930 177.214 176.117 0.279 0.000 1.105 334 I CA 1.012 62.449 61.300 0.229 0.000 1.482 334 I CB -0.339 37.651 38.000 -0.017 0.000 1.400 334 I HN 0.618 nan 8.210 nan 0.000 0.464 335 M N -0.529 119.128 119.600 0.094 0.000 2.880 335 M HA 0.498 4.971 4.480 -0.012 0.000 0.269 335 M C -1.248 174.777 176.300 -0.458 0.000 1.248 335 M CA -0.729 54.543 55.300 -0.048 0.000 0.821 335 M CB 3.102 35.543 32.600 -0.266 0.000 1.650 335 M HN -0.027 nan 8.290 nan 0.000 0.479 336 Q N 1.220 120.621 119.800 -0.665 0.000 2.321 336 Q HA 0.574 4.907 4.340 -0.012 0.000 0.270 336 Q C -2.189 173.438 176.000 -0.621 0.000 1.032 336 Q CA -0.582 54.724 55.803 -0.829 0.000 0.784 336 Q CB 1.970 29.982 28.738 -1.209 0.000 1.264 336 Q HN 0.677 nan 8.270 nan 0.000 0.448 337 F N 2.237 122.059 119.950 -0.213 0.000 2.396 337 F HA 0.455 4.976 4.527 -0.011 0.000 0.343 337 F C 0.326 175.994 175.800 -0.220 0.000 1.104 337 F CA -0.436 57.435 58.000 -0.215 0.000 1.161 337 F CB 1.008 39.877 39.000 -0.218 0.000 1.146 337 F HN 0.321 nan 8.300 nan 0.000 0.522 338 R N 2.029 122.511 120.500 -0.029 0.000 2.320 338 R HA 0.447 4.780 4.340 -0.012 0.000 0.319 338 R C -1.084 175.158 176.300 -0.097 0.000 0.969 338 R CA -0.601 55.459 56.100 -0.067 0.000 0.857 338 R CB 1.547 31.806 30.300 -0.068 0.000 1.160 338 R HN 0.442 nan 8.270 nan 0.000 0.491 339 V N 3.041 122.899 119.914 -0.093 0.000 2.052 339 V HA 0.031 4.144 4.120 -0.012 0.000 0.281 339 V C 1.053 177.138 176.094 -0.015 0.000 1.668 339 V CA 0.392 62.639 62.300 -0.089 0.000 1.621 339 V CB -0.367 31.453 31.823 -0.005 0.000 1.488 339 V HN 0.917 nan 8.190 nan 0.000 0.513 340 T N -2.124 112.422 114.554 -0.014 0.000 3.043 340 T HA 0.208 4.551 4.350 -0.012 0.000 0.272 340 T C 0.516 175.233 174.700 0.028 0.000 0.990 340 T CA -0.335 61.769 62.100 0.006 0.000 0.897 340 T CB 0.261 69.123 68.868 -0.009 0.000 1.111 340 T HN 0.418 nan 8.240 nan 0.000 0.529 341 K N 3.078 123.505 120.400 0.046 0.000 2.276 341 K HA 0.403 4.716 4.320 -0.012 0.000 0.283 341 K C -2.716 173.931 176.600 0.080 0.000 1.044 341 K CA -2.170 54.161 56.287 0.075 0.000 0.944 341 K CB 0.590 33.158 32.500 0.112 0.000 1.012 341 K HN 0.018 nan 8.250 nan 0.000 0.472 342 P HA -0.013 nan 4.420 nan 0.000 0.269 342 P C -0.617 176.727 177.300 0.073 0.000 1.209 342 P CA -0.073 63.062 63.100 0.058 0.000 0.776 342 P CB 0.436 32.164 31.700 0.046 0.000 0.876 343 L N 1.820 123.074 121.223 0.052 0.000 2.534 343 L HA 0.034 4.367 4.340 -0.012 0.000 0.271 343 L C 1.682 178.580 176.870 0.048 0.000 1.178 343 L CA -0.011 54.852 54.840 0.039 0.000 0.907 343 L CB 0.214 42.275 42.059 0.002 0.000 1.164 343 L HN 0.476 nan 8.230 nan 0.000 0.482 344 A N 4.092 126.960 122.820 0.081 0.000 2.016 344 A HA -0.006 4.307 4.320 -0.012 0.000 0.217 344 A C 0.665 178.278 177.584 0.047 0.000 1.162 344 A CA 0.926 53.016 52.037 0.087 0.000 0.662 344 A CB 0.003 19.099 19.000 0.159 0.000 0.812 344 A HN 0.828 nan 8.150 nan 0.000 0.450 345 Q N -2.031 117.775 119.800 0.010 0.000 2.575 345 Q HA 0.441 4.774 4.340 -0.012 0.000 0.290 345 Q C -0.880 175.080 176.000 -0.066 0.000 0.963 345 Q CA -1.043 54.750 55.803 -0.018 0.000 0.783 345 Q CB 0.846 29.581 28.738 -0.005 0.000 1.467 345 Q HN 0.094 nan 8.270 nan 0.000 0.402 346 K N 0.968 121.332 120.400 -0.060 0.000 2.524 346 K HA -0.071 4.242 4.320 -0.012 0.000 0.279 346 K C -0.555 175.969 176.600 -0.126 0.000 0.993 346 K CA 0.060 56.301 56.287 -0.077 0.000 1.030 346 K CB 0.409 32.875 32.500 -0.056 0.000 0.891 346 K HN 0.642 nan 8.250 nan 0.000 0.488 347 D N 4.331 124.642 120.400 -0.149 0.000 2.367 347 D HA -0.030 4.603 4.640 -0.012 0.000 0.255 347 D C -0.074 176.145 176.300 -0.134 0.000 1.300 347 D CA 0.372 54.256 54.000 -0.192 0.000 0.959 347 D CB 0.472 41.163 40.800 -0.182 0.000 1.064 347 D HN 0.471 nan 8.370 nan 0.000 0.509 348 E N 1.464 121.587 120.200 -0.127 0.000 2.465 348 E HA 0.029 4.372 4.350 -0.012 0.000 0.195 348 E C 0.635 177.185 176.600 -0.083 0.000 1.028 348 E CA -0.143 56.205 56.400 -0.087 0.000 0.899 348 E CB 0.216 29.876 29.700 -0.066 0.000 1.032 348 E HN 0.449 nan 8.360 nan 0.000 0.468 349 S N 0.842 116.476 115.700 -0.109 0.000 2.624 349 S HA 0.418 4.881 4.470 -0.012 0.000 0.263 349 S C 0.401 174.956 174.600 -0.075 0.000 1.287 349 S CA -0.699 57.446 58.200 -0.091 0.000 0.990 349 S CB 1.662 64.792 63.200 -0.116 0.000 0.950 349 S HN -0.038 nan 8.310 nan 0.000 0.561 350 R N 0.437 120.901 120.500 -0.059 0.000 2.854 350 R HA 0.435 4.768 4.340 -0.012 0.000 0.271 350 R C -0.855 175.415 176.300 -0.049 0.000 0.994 350 R CA -0.807 55.263 56.100 -0.050 0.000 0.945 350 R CB 1.664 31.943 30.300 -0.036 0.000 1.194 350 R HN 0.946 nan 8.270 nan 0.000 0.476 351 K N 0.577 120.947 120.400 -0.050 0.000 2.961 351 K HA 0.334 4.647 4.320 -0.012 0.000 0.187 351 K C -2.174 174.389 176.600 -0.061 0.000 1.110 351 K CA -1.348 54.908 56.287 -0.052 0.000 0.968 351 K CB 0.595 33.063 32.500 -0.053 0.000 1.287 351 K HN 0.220 nan 8.250 nan 0.000 0.578 352 P HA 0.010 nan 4.420 nan 0.000 0.269 352 P C 0.065 177.290 177.300 -0.124 0.000 1.209 352 P CA -0.314 62.745 63.100 -0.069 0.000 0.776 352 P CB 1.526 33.212 31.700 -0.023 0.000 0.876 353 K N 1.989 122.248 120.400 -0.236 0.000 2.076 353 K HA -0.024 4.289 4.320 -0.012 0.000 0.204 353 K C 0.085 176.462 176.600 -0.373 0.000 1.051 353 K CA 1.120 57.182 56.287 -0.376 0.000 0.949 353 K CB -0.659 31.473 32.500 -0.613 0.000 0.726 353 K HN 0.393 nan 8.250 nan 0.000 0.443 354 Y N 1.341 121.628 120.300 -0.022 0.000 2.425 354 Y HA 0.249 4.792 4.550 -0.012 0.000 0.347 354 Y C 0.864 176.743 175.900 -0.036 0.000 0.976 354 Y CA -0.372 57.712 58.100 -0.025 0.000 1.190 354 Y CB 0.755 39.212 38.460 -0.004 0.000 1.136 354 Y HN -0.101 nan 8.280 nan 0.000 0.517 355 L N 1.871 123.133 121.223 0.066 0.000 2.526 355 L HA 0.605 4.938 4.340 -0.012 0.000 0.210 355 L C 0.740 177.617 176.870 0.013 0.000 1.048 355 L CA 0.233 55.080 54.840 0.013 0.000 0.852 355 L CB 0.348 42.385 42.059 -0.038 0.000 1.128 355 L HN 0.630 nan 8.230 nan 0.000 0.482 356 A N -1.005 121.810 122.820 -0.009 0.000 2.586 356 A HA 0.601 4.914 4.320 -0.012 0.000 0.290 356 A C -0.791 176.781 177.584 -0.020 0.000 1.086 356 A CA -0.454 51.582 52.037 -0.002 0.000 0.665 356 A CB 0.866 19.868 19.000 0.004 0.000 1.279 356 A HN -0.093 nan 8.150 nan 0.000 0.423 357 S N 0.092 115.815 115.700 0.039 0.000 2.568 357 S HA 0.362 4.825 4.470 -0.012 0.000 0.282 357 S C -0.437 174.194 174.600 0.051 0.000 1.338 357 S CA 0.316 58.569 58.200 0.088 0.000 1.045 357 S CB -0.178 63.099 63.200 0.129 0.000 0.873 357 S HN 0.388 nan 8.310 nan 0.000 0.516 358 Y N 2.497 122.811 120.300 0.025 0.000 2.497 358 Y HA 0.135 4.678 4.550 -0.012 0.000 0.334 358 Y C -1.226 174.653 175.900 -0.034 0.000 1.199 358 Y CA -1.497 56.584 58.100 -0.031 0.000 1.425 358 Y CB -0.094 38.342 38.460 -0.039 0.000 1.291 358 Y HN 0.553 nan 8.280 nan 0.000 0.562 359 P HA -0.223 nan 4.420 nan 0.000 0.216 359 P C 1.482 178.750 177.300 -0.053 0.000 1.150 359 P CA 2.277 65.228 63.100 -0.247 0.000 0.843 359 P CB 0.070 31.114 31.700 -1.093 0.000 0.787 360 S N -1.110 114.580 115.700 -0.018 0.000 2.400 360 S HA -0.147 4.316 4.470 -0.012 0.000 0.232 360 S C 1.983 176.614 174.600 0.052 0.000 1.025 360 S CA 1.335 59.538 58.200 0.005 0.000 0.993 360 S CB -1.838 61.347 63.200 -0.025 0.000 0.808 360 S HN -0.041 nan 8.310 nan 0.000 0.478 361 V N 3.003 122.971 119.914 0.091 0.000 2.317 361 V HA -0.230 3.883 4.120 -0.012 0.000 0.251 361 V C 1.470 177.628 176.094 0.107 0.000 1.065 361 V CA 1.990 64.345 62.300 0.092 0.000 1.049 361 V CB -1.164 30.730 31.823 0.118 0.000 0.651 361 V HN 0.793 nan 8.190 nan 0.000 0.450 362 Q N 0.807 120.687 119.800 0.134 0.000 2.307 362 Q HA 0.289 4.621 4.340 -0.012 0.000 0.259 362 Q C -0.246 175.840 176.000 0.145 0.000 0.998 362 Q CA -0.231 55.659 55.803 0.145 0.000 0.923 362 Q CB 0.319 29.159 28.738 0.169 0.000 1.196 362 Q HN 0.718 nan 8.270 nan 0.000 0.416 363 H N 2.077 121.177 119.070 0.051 0.000 2.502 363 H HA 0.276 4.825 4.556 -0.012 0.000 0.327 363 H C -0.943 174.412 175.328 0.045 0.000 1.099 363 H CA -0.283 55.789 56.048 0.039 0.000 1.323 363 H CB 1.020 30.797 29.762 0.026 0.000 1.450 363 H HN 0.536 nan 8.280 nan 0.000 0.502 364 E N 3.879 123.771 120.200 -0.514 0.000 2.304 364 E HA 0.163 4.505 4.350 -0.012 0.000 0.277 364 E C -0.808 175.566 176.600 -0.377 0.000 0.898 364 E CA -0.938 55.280 56.400 -0.303 0.000 0.764 364 E CB 2.072 31.721 29.700 -0.086 0.000 1.216 364 E HN 0.616 nan 8.360 nan 0.000 0.419 365 R N 3.114 123.492 120.500 -0.204 0.000 2.442 365 R HA 0.182 4.515 4.340 -0.012 0.000 0.291 365 R C -0.106 176.172 176.300 -0.037 0.000 1.069 365 R CA -0.325 55.721 56.100 -0.089 0.000 1.022 365 R CB 0.331 30.635 30.300 0.007 0.000 0.976 365 R HN 0.419 nan 8.270 nan 0.000 0.443 366 I N 5.285 125.843 120.570 -0.020 0.000 2.347 366 I HA -0.027 4.136 4.170 -0.012 0.000 0.294 366 I C 1.363 177.498 176.117 0.030 0.000 1.090 366 I CA 0.192 61.501 61.300 0.015 0.000 1.314 366 I CB 0.912 38.921 38.000 0.015 0.000 1.423 366 I HN 0.638 nan 8.210 nan 0.000 0.503 367 Q N 5.489 125.317 119.800 0.046 0.000 2.172 367 Q HA -0.047 4.286 4.340 -0.012 0.000 0.200 367 Q C 0.150 176.172 176.000 0.036 0.000 0.964 367 Q CA 1.485 57.314 55.803 0.043 0.000 0.855 367 Q CB 0.276 29.048 28.738 0.056 0.000 0.918 367 Q HN 0.715 nan 8.270 nan 0.000 0.444 368 N N -1.376 117.354 118.700 0.050 0.000 2.745 368 N HA 0.347 5.080 4.740 -0.012 0.000 0.256 368 N C -1.994 173.543 175.510 0.045 0.000 1.268 368 N CA -0.517 52.551 53.050 0.031 0.000 0.887 368 N CB 1.158 39.654 38.487 0.015 0.000 1.575 368 N HN 0.072 nan 8.380 nan 0.000 0.496 369 I N 2.309 122.882 120.570 0.005 0.000 2.439 369 I HA 0.426 4.589 4.170 -0.012 0.000 0.283 369 I C -0.130 175.939 176.117 -0.081 0.000 1.023 369 I CA -0.616 60.683 61.300 -0.001 0.000 1.100 369 I CB 1.318 39.320 38.000 0.003 0.000 1.238 369 I HN 0.246 nan 8.210 nan 0.000 0.445 370 R N 3.850 124.246 120.500 -0.173 0.000 2.474 370 R HA 0.618 4.951 4.340 -0.012 0.000 0.295 370 R C -0.648 175.490 176.300 -0.271 0.000 0.980 370 R CA -0.719 55.183 56.100 -0.329 0.000 0.934 370 R CB 1.709 31.574 30.300 -0.725 0.000 1.101 370 R HN 0.370 nan 8.270 nan 0.000 0.469 371 T N 3.970 118.396 114.554 -0.213 0.000 2.758 371 T HA 0.454 4.797 4.350 -0.012 0.000 0.285 371 T C -0.326 174.280 174.700 -0.157 0.000 0.981 371 T CA -0.538 61.475 62.100 -0.145 0.000 0.965 371 T CB 0.559 69.374 68.868 -0.089 0.000 0.927 371 T HN 0.236 nan 8.240 nan 0.000 0.448 372 L N 3.172 124.321 121.223 -0.123 0.000 2.381 372 L HA 0.673 5.006 4.340 -0.012 0.000 0.268 372 L C -0.191 176.698 176.870 0.033 0.000 0.997 372 L CA -1.011 53.801 54.840 -0.046 0.000 0.818 372 L CB 2.191 44.203 42.059 -0.078 0.000 1.310 372 L HN 0.434 nan 8.230 nan 0.000 0.416 373 K N 3.221 123.670 120.400 0.081 0.000 2.378 373 K HA 0.626 4.939 4.320 -0.012 0.000 0.252 373 K C -1.665 174.987 176.600 0.086 0.000 0.931 373 K CA -0.644 55.691 56.287 0.080 0.000 0.794 373 K CB 1.805 34.380 32.500 0.125 0.000 1.181 373 K HN 0.572 nan 8.250 nan 0.000 0.425 374 L N 3.802 125.059 121.223 0.057 0.000 2.257 374 L HA 0.595 4.928 4.340 -0.012 0.000 0.290 374 L C -0.040 176.829 176.870 -0.001 0.000 1.044 374 L CA -0.378 54.451 54.840 -0.019 0.000 0.810 374 L CB 1.144 43.128 42.059 -0.125 0.000 1.193 374 L HN 0.929 nan 8.230 nan 0.000 0.425 375 A N 2.714 125.521 122.820 -0.021 0.000 3.065 375 A HA 1.040 5.353 4.320 -0.012 0.000 0.293 375 A C -0.269 177.291 177.584 -0.040 0.000 1.213 375 A CA -0.081 51.958 52.037 0.003 0.000 0.667 375 A CB 1.513 20.530 19.000 0.030 0.000 1.412 375 A HN 0.739 nan 8.150 nan 0.000 0.601 376 G N -2.603 106.176 108.800 -0.035 0.000 2.320 376 G HA2 0.596 4.549 3.960 -0.012 0.000 0.297 376 G HA3 0.596 4.549 3.960 -0.012 0.000 0.297 376 G C -0.714 174.157 174.900 -0.048 0.000 1.344 376 G CA 0.827 45.890 45.100 -0.063 0.000 0.851 376 G HN 1.629 nan 8.290 nan 0.000 0.567 377 T N -1.715 112.801 114.554 -0.063 0.000 2.598 377 T HA 0.699 5.042 4.350 -0.012 0.000 0.289 377 T C -1.588 173.088 174.700 -0.040 0.000 1.056 377 T CA 0.021 62.095 62.100 -0.044 0.000 1.088 377 T CB 1.569 70.411 68.868 -0.044 0.000 1.519 377 T HN 0.918 nan 8.240 nan 0.000 0.488 378 Q N 1.080 120.868 119.800 -0.020 0.000 2.372 378 Q HA 0.518 4.851 4.340 -0.012 0.000 0.273 378 Q C -1.399 174.612 176.000 0.018 0.000 1.078 378 Q CA -0.802 55.005 55.803 0.006 0.000 0.806 378 Q CB 1.714 30.461 28.738 0.015 0.000 1.332 378 Q HN 0.808 nan 8.270 nan 0.000 0.435 379 D N 0.855 121.294 120.400 0.066 0.000 2.506 379 D HA -0.012 4.621 4.640 -0.012 0.000 0.272 379 D C 0.738 177.039 176.300 0.002 0.000 1.214 379 D CA -0.152 53.893 54.000 0.076 0.000 1.067 379 D CB 0.422 41.361 40.800 0.230 0.000 1.117 379 D HN 0.748 nan 8.370 nan 0.000 0.578 380 E N -1.144 118.972 120.200 -0.140 0.000 2.338 380 E HA -0.223 4.120 4.350 -0.012 0.000 0.197 380 E C 0.693 177.123 176.600 -0.284 0.000 1.007 380 E CA 0.943 57.177 56.400 -0.277 0.000 0.849 380 E CB -0.571 28.860 29.700 -0.448 0.000 0.774 380 E HN 0.539 nan 8.360 nan 0.000 0.506 381 Y N 0.107 120.436 120.300 0.049 0.000 2.457 381 Y HA 0.355 4.898 4.550 -0.012 0.000 0.263 381 Y C 1.704 177.627 175.900 0.038 0.000 1.164 381 Y CA 0.115 58.239 58.100 0.039 0.000 1.274 381 Y CB 0.900 39.383 38.460 0.040 0.000 1.097 381 Y HN 0.219 nan 8.280 nan 0.000 0.523 382 G N 0.564 109.453 108.800 0.148 0.000 2.176 382 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.253 382 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.253 382 G C 0.359 175.327 174.900 0.113 0.000 0.979 382 G CA -0.349 44.813 45.100 0.103 0.000 0.641 382 G HN 0.325 nan 8.290 nan 0.000 0.530 383 R N 1.124 121.724 120.500 0.167 0.000 2.500 383 R HA 0.483 4.816 4.340 -0.012 0.000 0.275 383 R C -2.328 174.048 176.300 0.127 0.000 1.051 383 R CA -1.546 54.650 56.100 0.160 0.000 1.088 383 R CB 0.775 31.215 30.300 0.233 0.000 1.063 383 R HN 0.143 nan 8.270 nan 0.000 0.511 384 P HA 0.071 nan 4.420 nan 0.000 0.276 384 P C -0.787 176.500 177.300 -0.022 0.000 1.230 384 P CA -0.175 62.940 63.100 0.025 0.000 0.776 384 P CB 0.950 32.659 31.700 0.014 0.000 0.888 385 V N 4.963 124.785 119.914 -0.153 0.000 2.378 385 V HA 0.285 4.398 4.120 -0.012 0.000 0.288 385 V C 0.438 176.376 176.094 -0.259 0.000 1.016 385 V CA -0.637 61.422 62.300 -0.402 0.000 0.840 385 V CB 1.207 32.709 31.823 -0.535 0.000 0.994 385 V HN 0.384 nan 8.190 nan 0.000 0.431 386 L N 6.224 127.307 121.223 -0.234 0.000 2.292 386 L HA 0.599 4.932 4.340 -0.012 0.000 0.284 386 L C -0.547 176.234 176.870 -0.149 0.000 1.065 386 L CA -0.181 54.555 54.840 -0.173 0.000 0.806 386 L CB 1.065 43.002 42.059 -0.205 0.000 1.175 386 L HN 0.422 nan 8.230 nan 0.000 0.431 387 L N 4.481 125.631 121.223 -0.123 0.000 2.408 387 L HA 0.501 4.834 4.340 -0.012 0.000 0.268 387 L C -0.673 176.143 176.870 -0.090 0.000 0.986 387 L CA -0.710 54.067 54.840 -0.105 0.000 0.820 387 L CB 2.335 44.339 42.059 -0.091 0.000 1.303 387 L HN 0.453 nan 8.230 nan 0.000 0.411 388 L N 3.564 124.721 121.223 -0.110 0.000 2.313 388 L HA 0.270 4.603 4.340 -0.012 0.000 0.282 388 L C 0.535 177.415 176.870 0.016 0.000 1.092 388 L CA -0.240 54.556 54.840 -0.073 0.000 0.831 388 L CB 0.162 42.039 42.059 -0.303 0.000 1.159 388 L HN 0.692 nan 8.230 nan 0.000 0.442 389 N N 2.978 121.714 118.700 0.060 0.000 2.725 389 N HA -0.245 4.488 4.740 -0.012 0.000 0.249 389 N C 0.124 175.638 175.510 0.007 0.000 1.103 389 N CA 0.727 53.805 53.050 0.048 0.000 0.707 389 N CB -0.997 37.531 38.487 0.069 0.000 1.043 389 N HN 0.755 nan 8.380 nan 0.000 0.553 390 N N -1.926 116.767 118.700 -0.012 0.000 2.696 390 N HA -0.230 4.503 4.740 -0.012 0.000 0.249 390 N C -0.873 174.609 175.510 -0.047 0.000 1.090 390 N CA 1.204 54.234 53.050 -0.033 0.000 0.716 390 N CB -0.322 38.149 38.487 -0.026 0.000 1.020 390 N HN 0.469 nan 8.380 nan 0.000 0.548 391 K N 0.870 121.238 120.400 -0.052 0.000 2.164 391 K HA 0.371 4.684 4.320 -0.012 0.000 0.258 391 K C 0.835 177.369 176.600 -0.111 0.000 0.951 391 K CA -0.653 55.586 56.287 -0.079 0.000 0.844 391 K CB 1.624 34.089 32.500 -0.058 0.000 1.099 391 K HN -0.021 nan 8.250 nan 0.000 0.435 392 R N 0.930 121.316 120.500 -0.190 0.000 2.615 392 R HA 0.056 4.389 4.340 -0.012 0.000 0.270 392 R C 1.522 177.720 176.300 -0.170 0.000 1.081 392 R CA -0.347 55.603 56.100 -0.250 0.000 1.154 392 R CB 0.301 30.222 30.300 -0.632 0.000 1.063 392 R HN 0.842 nan 8.270 nan 0.000 0.519 393 W N 4.596 125.776 121.300 -0.200 0.000 2.321 393 W HA -0.252 4.401 4.660 -0.011 0.000 0.306 393 W C 1.268 177.764 176.519 -0.038 0.000 1.217 393 W CA 2.173 59.463 57.345 -0.092 0.000 1.257 393 W CB -0.061 29.397 29.460 -0.004 0.000 1.145 393 W HN 0.752 nan 8.180 nan 0.000 0.509 394 H N -0.612 118.415 119.070 -0.071 0.000 2.547 394 H HA 0.114 4.663 4.556 -0.012 0.000 0.266 394 H C -0.313 174.936 175.328 -0.132 0.000 0.988 394 H CA 0.281 56.231 56.048 -0.163 0.000 1.147 394 H CB -0.626 29.173 29.762 0.062 0.000 1.365 394 H HN -0.062 nan 8.280 nan 0.000 0.589 395 D N 3.241 123.488 120.400 -0.255 0.000 2.362 395 D HA 0.167 4.800 4.640 -0.012 0.000 0.242 395 D C -2.053 174.183 176.300 -0.107 0.000 1.132 395 D CA -1.606 52.317 54.000 -0.128 0.000 0.907 395 D CB 0.899 41.614 40.800 -0.142 0.000 1.195 395 D HN 0.201 nan 8.370 nan 0.000 0.429 396 P HA -0.073 nan 4.420 nan 0.000 0.265 396 P C -0.137 177.127 177.300 -0.060 0.000 1.187 396 P CA -0.172 62.899 63.100 -0.048 0.000 0.766 396 P CB 0.446 32.132 31.700 -0.024 0.000 0.820 397 V N 3.654 123.533 119.914 -0.057 0.000 2.617 397 V HA -0.011 4.102 4.120 -0.012 0.000 0.304 397 V C 1.199 177.280 176.094 -0.022 0.000 1.040 397 V CA 1.689 63.967 62.300 -0.037 0.000 1.149 397 V CB 0.376 32.186 31.823 -0.021 0.000 0.914 397 V HN 0.888 nan 8.190 nan 0.000 0.487 398 T N 2.289 116.838 114.554 -0.008 0.000 2.955 398 T HA 0.316 4.659 4.350 -0.012 0.000 0.251 398 T C 0.360 175.024 174.700 -0.059 0.000 1.002 398 T CA -0.174 61.907 62.100 -0.032 0.000 0.970 398 T CB 0.125 68.973 68.868 -0.034 0.000 1.091 398 T HN 0.590 nan 8.240 nan 0.000 0.495 399 E N 3.323 123.511 120.200 -0.019 0.000 2.001 399 E HA 0.392 4.735 4.350 -0.012 0.000 0.279 399 E C -0.212 176.351 176.600 -0.061 0.000 1.045 399 E CA -0.114 56.224 56.400 -0.104 0.000 0.833 399 E CB 0.854 30.496 29.700 -0.096 0.000 1.077 399 E HN 0.486 nan 8.360 nan 0.000 0.397 400 T N 0.540 115.026 114.554 -0.113 0.000 3.585 400 T HA 0.351 4.694 4.350 -0.012 0.000 0.252 400 T C -2.424 172.195 174.700 -0.136 0.000 1.382 400 T CA -2.055 59.993 62.100 -0.086 0.000 1.584 400 T CB 0.167 69.004 68.868 -0.052 0.000 0.892 400 T HN 0.081 nan 8.240 nan 0.000 0.671 401 P HA 0.223 nan 4.420 nan 0.000 0.270 401 P C -0.324 176.894 177.300 -0.135 0.000 1.223 401 P CA -0.287 62.629 63.100 -0.306 0.000 0.785 401 P CB 0.920 32.065 31.700 -0.925 0.000 0.923 402 K N 0.784 121.155 120.400 -0.048 0.000 2.205 402 K HA 0.266 4.579 4.320 -0.012 0.000 0.279 402 K C -0.052 176.589 176.600 0.070 0.000 1.027 402 K CA -0.937 55.359 56.287 0.016 0.000 0.932 402 K CB 1.396 33.910 32.500 0.024 0.000 1.032 402 K HN 0.219 nan 8.250 nan 0.000 0.466 403 V N 2.456 122.419 119.914 0.082 0.000 2.788 403 V HA 0.054 4.167 4.120 -0.012 0.000 0.307 403 V C 1.259 177.405 176.094 0.087 0.000 1.069 403 V CA 2.142 64.505 62.300 0.106 0.000 1.173 403 V CB 0.289 32.170 31.823 0.096 0.000 0.925 403 V HN 1.117 nan 8.190 nan 0.000 0.492 404 G N 3.760 112.610 108.800 0.084 0.000 2.212 404 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.266 404 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.266 404 G C 0.380 175.324 174.900 0.074 0.000 0.978 404 G CA 0.841 45.974 45.100 0.056 0.000 0.632 404 G HN 1.652 nan 8.290 nan 0.000 0.537 405 T N -1.522 113.102 114.554 0.116 0.000 2.943 405 T HA 0.677 5.020 4.350 -0.012 0.000 0.284 405 T C -0.039 174.767 174.700 0.177 0.000 1.015 405 T CA 0.339 62.510 62.100 0.119 0.000 1.042 405 T CB 2.259 71.189 68.868 0.104 0.000 1.055 405 T HN 0.310 nan 8.240 nan 0.000 0.500 406 T N 2.432 117.064 114.554 0.130 0.000 2.829 406 T HA 0.491 4.834 4.350 -0.012 0.000 0.282 406 T C -0.441 174.363 174.700 0.173 0.000 0.990 406 T CA -0.701 61.479 62.100 0.132 0.000 1.028 406 T CB 0.983 69.882 68.868 0.052 0.000 0.951 406 T HN 0.687 nan 8.240 nan 0.000 0.460 407 E N 1.810 122.161 120.200 0.253 0.000 2.312 407 E HA 0.481 4.824 4.350 -0.012 0.000 0.267 407 E C -0.689 176.054 176.600 0.239 0.000 0.894 407 E CA -0.834 55.740 56.400 0.289 0.000 0.773 407 E CB 2.419 32.421 29.700 0.503 0.000 1.241 407 E HN 0.476 nan 8.360 nan 0.000 0.432 408 I N 1.748 122.444 120.570 0.210 0.000 2.331 408 I HA 0.214 4.377 4.170 -0.012 0.000 0.292 408 I C -0.827 175.487 176.117 0.328 0.000 0.998 408 I CA -0.520 60.892 61.300 0.187 0.000 1.267 408 I CB 0.568 38.625 38.000 0.096 0.000 1.386 408 I HN 0.292 nan 8.210 nan 0.000 0.476 409 W N 4.564 125.808 121.300 -0.093 0.000 2.429 409 W HA 0.380 5.032 4.660 -0.012 0.000 0.314 409 W C -0.109 176.341 176.519 -0.114 0.000 1.062 409 W CA -0.850 56.411 57.345 -0.141 0.000 1.211 409 W CB 1.462 30.782 29.460 -0.235 0.000 1.305 409 W HN 0.252 nan 8.180 nan 0.000 0.476 410 S N 4.489 120.227 115.700 0.064 0.000 2.461 410 S HA 0.515 4.978 4.470 -0.012 0.000 0.322 410 S C -0.333 174.271 174.600 0.007 0.000 1.063 410 S CA -0.514 57.706 58.200 0.033 0.000 1.120 410 S CB 0.097 63.302 63.200 0.009 0.000 0.968 410 S HN 0.230 nan 8.310 nan 0.000 0.467 411 I N 4.159 124.756 120.570 0.046 0.000 2.312 411 I HA 0.366 4.529 4.170 -0.012 0.000 0.290 411 I C -0.368 175.767 176.117 0.030 0.000 1.008 411 I CA -0.302 61.035 61.300 0.063 0.000 1.226 411 I CB 0.849 38.929 38.000 0.133 0.000 1.371 411 I HN 0.459 nan 8.210 nan 0.000 0.468 412 I N 6.301 126.845 120.570 -0.042 0.000 2.304 412 I HA 0.205 4.368 4.170 -0.012 0.000 0.291 412 I C 0.033 176.142 176.117 -0.014 0.000 1.018 412 I CA -0.282 60.914 61.300 -0.173 0.000 1.260 412 I CB 0.871 38.589 38.000 -0.469 0.000 1.390 412 I HN 0.516 nan 8.210 nan 0.000 0.475 413 N N 9.396 128.194 118.700 0.163 0.000 2.707 413 N HA 0.309 5.042 4.740 -0.012 0.000 0.235 413 N C -2.110 173.600 175.510 0.332 0.000 1.028 413 N CA -2.283 50.903 53.050 0.226 0.000 0.906 413 N CB 1.265 39.895 38.487 0.238 0.000 1.131 413 N HN 0.256 nan 8.380 nan 0.000 0.509 414 P HA 0.083 nan 4.420 nan 0.000 0.257 414 P C 0.240 177.647 177.300 0.178 0.000 1.325 414 P CA 0.068 63.352 63.100 0.306 0.000 0.850 414 P CB -0.086 31.873 31.700 0.431 0.000 1.324 415 T N -2.338 112.322 114.554 0.176 0.000 2.814 415 T HA 0.314 4.657 4.350 -0.012 0.000 0.284 415 T C 1.261 176.045 174.700 0.139 0.000 0.998 415 T CA -0.484 61.716 62.100 0.166 0.000 0.935 415 T CB 1.039 70.056 68.868 0.249 0.000 1.167 415 T HN -0.148 nan 8.240 nan 0.000 0.545 416 R N -0.625 119.949 120.500 0.123 0.000 2.297 416 R HA 0.352 4.685 4.340 -0.012 0.000 0.197 416 R C 1.089 177.439 176.300 0.083 0.000 0.943 416 R CA 0.246 56.395 56.100 0.082 0.000 1.038 416 R CB 0.137 30.471 30.300 0.058 0.000 0.957 416 R HN 0.792 nan 8.270 nan 0.000 0.484 417 G N -1.043 107.823 108.800 0.111 0.000 2.730 417 G HA2 0.311 4.264 3.960 -0.012 0.000 0.289 417 G HA3 0.311 4.264 3.960 -0.012 0.000 0.289 417 G C -0.881 174.068 174.900 0.083 0.000 1.341 417 G CA -0.488 44.645 45.100 0.054 0.000 0.932 417 G HN -0.127 nan 8.290 nan 0.000 0.481 418 T N 1.152 115.737 114.554 0.052 0.000 2.907 418 T HA 0.396 4.739 4.350 -0.012 0.000 0.298 418 T C -0.575 174.069 174.700 -0.094 0.000 1.017 418 T CA 0.235 62.379 62.100 0.075 0.000 1.118 418 T CB 0.271 69.213 68.868 0.123 0.000 0.948 418 T HN 0.384 nan 8.240 nan 0.000 0.531 419 H N 3.033 122.178 119.070 0.126 0.000 2.589 419 H HA 0.291 4.840 4.556 -0.011 0.000 0.351 419 H C -2.570 172.855 175.328 0.161 0.000 1.074 419 H CA -2.002 54.150 56.048 0.173 0.000 1.203 419 H CB 2.234 32.128 29.762 0.220 0.000 1.558 419 H HN 0.361 nan 8.280 nan 0.000 0.522 420 P HA 0.145 nan 4.420 nan 0.000 0.288 420 P C -0.248 177.274 177.300 0.370 0.000 1.363 420 P CA -0.400 62.870 63.100 0.283 0.000 0.837 420 P CB 0.646 32.494 31.700 0.247 0.000 0.981 421 I N 4.472 125.264 120.570 0.370 0.000 2.395 421 I HA 0.249 4.412 4.170 -0.012 0.000 0.289 421 I C 0.604 177.014 176.117 0.490 0.000 1.023 421 I CA -0.311 61.237 61.300 0.414 0.000 1.350 421 I CB -0.038 38.198 38.000 0.393 0.000 1.409 421 I HN 0.484 nan 8.210 nan 0.000 0.507 422 H N 6.386 125.642 119.070 0.310 0.000 2.589 422 H HA 0.650 5.199 4.556 -0.012 0.000 0.351 422 H C -1.563 173.935 175.328 0.284 0.000 1.074 422 H CA -0.647 55.583 56.048 0.304 0.000 1.203 422 H CB 1.413 31.315 29.762 0.234 0.000 1.558 422 H HN 0.312 nan 8.280 nan 0.000 0.522 423 L N 5.232 126.407 121.223 -0.080 0.000 2.307 423 L HA 0.320 4.653 4.340 -0.012 0.000 0.284 423 L C 0.423 177.132 176.870 -0.269 0.000 1.023 423 L CA -0.310 54.468 54.840 -0.103 0.000 0.810 423 L CB 1.158 43.168 42.059 -0.082 0.000 1.231 423 L HN 0.783 nan 8.230 nan 0.000 0.423 424 H N 2.423 121.338 119.070 -0.259 0.000 2.660 424 H HA 0.225 4.774 4.556 -0.012 0.000 0.374 424 H C 0.779 176.037 175.328 -0.117 0.000 1.291 424 H CA -0.355 55.630 56.048 -0.105 0.000 1.437 424 H CB 1.058 30.895 29.762 0.124 0.000 1.509 424 H HN 0.608 nan 8.280 nan 0.000 0.614 425 L N -0.177 121.058 121.223 0.020 0.000 3.153 425 L HA -0.298 4.035 4.340 -0.012 0.000 0.369 425 L C -0.193 176.592 176.870 -0.142 0.000 3.110 425 L CA 2.257 56.995 54.840 -0.171 0.000 2.423 425 L CB -1.507 40.193 42.059 -0.599 0.000 2.474 425 L HN 0.448 nan 8.230 nan 0.000 0.797 426 V N -0.679 119.140 119.914 -0.159 0.000 2.837 426 V HA 0.877 4.990 4.120 -0.012 0.000 0.310 426 V C 0.506 176.530 176.094 -0.116 0.000 1.059 426 V CA 0.048 62.224 62.300 -0.207 0.000 1.004 426 V CB 1.528 33.125 31.823 -0.376 0.000 1.045 426 V HN 0.905 nan 8.190 nan 0.000 0.465 427 S N 2.138 117.738 115.700 -0.166 0.000 2.664 427 S HA 0.946 5.409 4.470 -0.012 0.000 0.304 427 S C -0.712 173.920 174.600 0.053 0.000 1.099 427 S CA -0.619 57.492 58.200 -0.150 0.000 1.003 427 S CB 1.620 64.725 63.200 -0.158 0.000 1.092 427 S HN 1.510 nan 8.310 nan 0.000 0.525 428 F N -1.887 118.184 119.950 0.202 0.000 2.685 428 F HA 0.742 5.262 4.527 -0.012 0.000 0.315 428 F C -0.578 175.308 175.800 0.143 0.000 1.126 428 F CA -1.480 56.621 58.000 0.170 0.000 0.950 428 F CB 1.102 40.057 39.000 -0.075 0.000 1.360 428 F HN 0.525 nan 8.300 nan 0.000 0.469 429 R N 0.964 121.632 120.500 0.281 0.000 2.428 429 R HA 0.692 5.025 4.340 -0.012 0.000 0.294 429 R C -1.304 175.094 176.300 0.164 0.000 1.000 429 R CA -1.170 54.944 56.100 0.024 0.000 0.960 429 R CB 2.155 32.358 30.300 -0.161 0.000 1.076 429 R HN 0.558 nan 8.270 nan 0.000 0.475 430 V N 4.893 124.871 119.914 0.106 0.000 2.461 430 V HA 0.084 4.197 4.120 -0.012 0.000 0.275 430 V C 1.288 177.412 176.094 0.050 0.000 1.047 430 V CA -0.009 62.363 62.300 0.121 0.000 0.955 430 V CB 1.146 33.041 31.823 0.120 0.000 0.988 430 V HN 0.724 nan 8.190 nan 0.000 0.471 431 L N 3.011 124.261 121.223 0.045 0.000 2.185 431 L HA 0.306 4.639 4.340 -0.012 0.000 0.198 431 L C 0.292 177.177 176.870 0.023 0.000 1.079 431 L CA 0.669 55.522 54.840 0.021 0.000 0.780 431 L CB 0.084 42.152 42.059 0.016 0.000 0.955 431 L HN 0.901 nan 8.230 nan 0.000 0.462 432 D N -2.159 118.262 120.400 0.035 0.000 2.764 432 D HA 0.328 4.960 4.640 -0.012 0.000 0.293 432 D C -0.795 175.538 176.300 0.055 0.000 1.287 432 D CA -0.754 53.267 54.000 0.035 0.000 0.768 432 D CB 1.115 41.917 40.800 0.003 0.000 1.288 432 D HN -0.147 nan 8.370 nan 0.000 0.426 433 R N -0.491 120.048 120.500 0.064 0.000 2.740 433 R HA 0.826 5.159 4.340 -0.012 0.000 0.282 433 R C -0.725 175.617 176.300 0.069 0.000 0.969 433 R CA -1.045 55.114 56.100 0.098 0.000 0.918 433 R CB 2.572 32.960 30.300 0.147 0.000 1.175 433 R HN 0.480 nan 8.270 nan 0.000 0.464 434 R N 2.392 122.957 120.500 0.108 0.000 2.522 434 R HA 0.341 4.674 4.340 -0.012 0.000 0.283 434 R C -2.783 173.682 176.300 0.274 0.000 1.074 434 R CA -1.760 54.391 56.100 0.085 0.000 0.925 434 R CB 2.262 32.455 30.300 -0.178 0.000 1.205 434 R HN 0.365 nan 8.270 nan 0.000 0.436 435 P HA 0.201 nan 4.420 nan 0.000 0.275 435 P C -1.228 176.311 177.300 0.397 0.000 1.228 435 P CA -0.018 63.228 63.100 0.242 0.000 0.786 435 P CB 0.563 32.331 31.700 0.114 0.000 0.927 436 F N -0.811 119.219 119.950 0.134 0.000 2.692 436 F HA 0.581 5.101 4.527 -0.011 0.000 0.320 436 F C -0.867 174.949 175.800 0.027 0.000 1.123 436 F CA -1.519 56.514 58.000 0.056 0.000 0.961 436 F CB 0.634 39.572 39.000 -0.104 0.000 1.383 436 F HN 0.054 nan 8.300 nan 0.000 0.483 437 D N 1.763 122.245 120.400 0.137 0.000 2.393 437 D HA 0.285 4.918 4.640 -0.012 0.000 0.232 437 D C 1.010 177.360 176.300 0.084 0.000 1.192 437 D CA 0.038 54.065 54.000 0.044 0.000 0.882 437 D CB 0.466 41.329 40.800 0.105 0.000 1.038 437 D HN 0.636 nan 8.370 nan 0.000 0.499 438 I N 2.841 123.317 120.570 -0.156 0.000 2.142 438 I HA -0.267 3.896 4.170 -0.012 0.000 0.240 438 I C 2.348 178.553 176.117 0.147 0.000 1.078 438 I CA 1.117 62.388 61.300 -0.048 0.000 1.343 438 I CB -0.121 37.780 38.000 -0.165 0.000 1.046 438 I HN 0.451 nan 8.210 nan 0.000 0.405 439 A N 0.883 123.746 122.820 0.072 0.000 1.940 439 A HA -0.276 4.037 4.320 -0.012 0.000 0.219 439 A C 2.333 179.973 177.584 0.092 0.000 1.176 439 A CA 2.175 54.256 52.037 0.073 0.000 0.631 439 A CB -0.629 18.394 19.000 0.038 0.000 0.814 439 A HN 0.393 nan 8.150 nan 0.000 0.446 440 R N -1.714 118.853 120.500 0.113 0.000 2.075 440 R HA -0.172 4.161 4.340 -0.012 0.000 0.232 440 R C 1.998 178.378 176.300 0.134 0.000 1.126 440 R CA 2.007 58.170 56.100 0.106 0.000 0.963 440 R CB -0.839 29.525 30.300 0.106 0.000 0.858 440 R HN 0.544 nan 8.270 nan 0.000 0.435 441 Y N 1.160 121.530 120.300 0.117 0.000 2.224 441 Y HA -0.149 4.394 4.550 -0.012 0.000 0.289 441 Y C 1.882 177.827 175.900 0.075 0.000 1.146 441 Y CA 1.942 60.109 58.100 0.111 0.000 1.182 441 Y CB 0.028 38.643 38.460 0.259 0.000 0.983 441 Y HN 0.226 nan 8.280 nan 0.000 0.524 442 Q N -0.626 119.234 119.800 0.100 0.000 2.230 442 Q HA -0.181 4.152 4.340 -0.012 0.000 0.202 442 Q C 1.891 177.854 176.000 -0.063 0.000 0.963 442 Q CA 1.514 57.316 55.803 -0.001 0.000 0.866 442 Q CB -0.012 28.777 28.738 0.084 0.000 0.931 442 Q HN 0.468 nan 8.270 nan 0.000 0.452 443 E N 0.547 120.725 120.200 -0.036 0.000 2.140 443 E HA -0.076 4.267 4.350 -0.012 0.000 0.191 443 E C 1.547 178.107 176.600 -0.068 0.000 0.973 443 E CA 1.424 57.801 56.400 -0.038 0.000 0.829 443 E CB 0.211 29.904 29.700 -0.010 0.000 0.781 443 E HN 0.211 nan 8.360 nan 0.000 0.466 444 S N -2.197 113.449 115.700 -0.091 0.000 2.604 444 S HA 0.346 4.809 4.470 -0.012 0.000 0.235 444 S C 1.605 176.108 174.600 -0.162 0.000 1.043 444 S CA 0.249 58.392 58.200 -0.095 0.000 0.997 444 S CB 0.491 63.661 63.200 -0.049 0.000 0.956 444 S HN 0.517 nan 8.310 nan 0.000 0.535 445 G N 1.261 109.874 108.800 -0.312 0.000 2.175 445 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.265 445 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.265 445 G C -0.258 174.503 174.900 -0.233 0.000 0.979 445 G CA 0.493 45.296 45.100 -0.496 0.000 0.663 445 G HN 0.636 nan 8.290 nan 0.000 0.533 446 E N -0.502 119.650 120.200 -0.080 0.000 2.259 446 E HA 0.517 4.860 4.350 -0.012 0.000 0.281 446 E C -0.212 176.459 176.600 0.118 0.000 1.027 446 E CA -0.826 55.584 56.400 0.018 0.000 0.838 446 E CB 1.423 31.124 29.700 0.002 0.000 1.066 446 E HN 0.130 nan 8.360 nan 0.000 0.401 447 L N 3.273 124.517 121.223 0.034 0.000 2.259 447 L HA 0.217 4.550 4.340 -0.012 0.000 0.288 447 L C -0.625 176.101 176.870 -0.241 0.000 1.051 447 L CA 0.204 54.953 54.840 -0.151 0.000 0.824 447 L CB 1.016 42.854 42.059 -0.368 0.000 1.206 447 L HN 0.310 nan 8.230 nan 0.000 0.429 448 S N 4.462 120.088 115.700 -0.123 0.000 2.498 448 S HA 0.475 4.938 4.470 -0.012 0.000 0.324 448 S C -0.765 173.818 174.600 -0.029 0.000 1.071 448 S CA -0.461 57.696 58.200 -0.072 0.000 1.113 448 S CB 0.105 63.327 63.200 0.037 0.000 0.976 448 S HN 0.374 nan 8.310 nan 0.000 0.462 449 Y N 2.575 122.952 120.300 0.128 0.000 2.425 449 Y HA 0.161 4.704 4.550 -0.012 0.000 0.331 449 Y C 2.033 177.992 175.900 0.099 0.000 1.157 449 Y CA -0.099 58.081 58.100 0.133 0.000 1.372 449 Y CB 0.708 39.224 38.460 0.093 0.000 1.253 449 Y HN 0.709 nan 8.280 nan 0.000 0.536 450 T N -0.990 113.721 114.554 0.261 0.000 3.145 450 T HA 0.580 4.923 4.350 -0.012 0.000 0.255 450 T C 0.453 175.225 174.700 0.119 0.000 1.039 450 T CA 0.155 62.344 62.100 0.148 0.000 0.928 450 T CB -0.477 68.449 68.868 0.096 0.000 1.029 450 T HN 0.870 nan 8.240 nan 0.000 0.554 451 G N 1.590 110.472 108.800 0.137 0.000 2.368 451 G HA2 0.538 4.491 3.960 -0.012 0.000 0.293 451 G HA3 0.538 4.491 3.960 -0.012 0.000 0.293 451 G C -3.404 171.519 174.900 0.038 0.000 1.467 451 G CA -1.112 44.033 45.100 0.076 0.000 0.804 451 G HN 0.010 nan 8.290 nan 0.000 0.535 452 P HA 0.486 nan 4.420 nan 0.000 0.274 452 P C 0.181 177.445 177.300 -0.060 0.000 1.246 452 P CA -0.010 63.068 63.100 -0.038 0.000 0.795 452 P CB 1.030 32.719 31.700 -0.017 0.000 1.006 453 A N 1.189 123.948 122.820 -0.102 0.000 2.425 453 A HA 0.354 4.666 4.320 -0.012 0.000 0.249 453 A C -0.112 177.454 177.584 -0.030 0.000 1.084 453 A CA -0.214 51.770 52.037 -0.089 0.000 0.781 453 A CB -0.199 18.733 19.000 -0.114 0.000 1.019 453 A HN 0.346 nan 8.150 nan 0.000 0.490 454 V N 5.620 125.533 119.914 -0.003 0.000 2.378 454 V HA 0.349 4.462 4.120 -0.012 0.000 0.288 454 V C -1.944 174.166 176.094 0.026 0.000 1.016 454 V CA -1.328 60.983 62.300 0.018 0.000 0.840 454 V CB 1.363 33.207 31.823 0.036 0.000 0.994 454 V HN 0.900 nan 8.190 nan 0.000 0.431 455 P HA 0.260 nan 4.420 nan 0.000 0.272 455 P C -2.634 174.690 177.300 0.039 0.000 1.240 455 P CA -1.405 61.709 63.100 0.023 0.000 0.791 455 P CB 0.023 31.731 31.700 0.013 0.000 0.978 456 P HA 0.190 nan 4.420 nan 0.000 0.272 456 P C -2.265 175.064 177.300 0.049 0.000 1.223 456 P CA -1.200 61.933 63.100 0.055 0.000 0.784 456 P CB -1.000 30.726 31.700 0.043 0.000 0.923 457 P HA 0.175 nan 4.420 nan 0.000 0.273 457 P C -2.047 175.275 177.300 0.037 0.000 1.250 457 P CA -1.636 61.498 63.100 0.056 0.000 0.793 457 P CB -0.824 30.923 31.700 0.079 0.000 1.011 458 P HA -0.114 nan 4.420 nan 0.000 0.218 458 P C 1.572 178.852 177.300 -0.033 0.000 1.146 458 P CA 1.566 64.671 63.100 0.008 0.000 0.813 458 P CB -0.218 31.491 31.700 0.015 0.000 0.778 459 S N -0.669 115.019 115.700 -0.021 0.000 2.423 459 S HA -0.104 4.359 4.470 -0.012 0.000 0.231 459 S C 1.172 175.704 174.600 -0.112 0.000 1.014 459 S CA 1.049 59.195 58.200 -0.089 0.000 0.965 459 S CB -0.568 62.629 63.200 -0.005 0.000 0.785 459 S HN 0.388 nan 8.310 nan 0.000 0.495 460 E N 0.008 120.184 120.200 -0.040 0.000 2.585 460 E HA 0.163 4.506 4.350 -0.012 0.000 0.206 460 E C 0.554 177.118 176.600 -0.060 0.000 1.007 460 E CA -0.076 56.303 56.400 -0.035 0.000 1.028 460 E CB 0.391 30.114 29.700 0.039 0.000 1.087 460 E HN 0.273 nan 8.360 nan 0.000 0.455 461 K N 0.427 120.775 120.400 -0.086 0.000 2.374 461 K HA 0.102 4.415 4.320 -0.012 0.000 0.196 461 K C 0.949 177.417 176.600 -0.219 0.000 1.023 461 K CA -0.090 56.136 56.287 -0.103 0.000 1.103 461 K CB 0.971 33.456 32.500 -0.025 0.000 0.848 461 K HN 0.080 nan 8.250 nan 0.000 0.528 462 G N 0.436 109.083 108.800 -0.256 0.000 2.882 462 G HA2 0.181 4.134 3.960 -0.012 0.000 0.164 462 G HA3 0.181 4.134 3.960 -0.012 0.000 0.164 462 G C -1.227 173.379 174.900 -0.489 0.000 1.429 462 G CA -0.646 44.230 45.100 -0.375 0.000 1.059 462 G HN 0.138 nan 8.290 nan 0.000 0.581 463 W N 0.788 122.010 121.300 -0.131 0.000 2.429 463 W HA 0.615 5.267 4.660 -0.012 0.000 0.314 463 W C 0.140 176.509 176.519 -0.250 0.000 1.062 463 W CA -0.666 56.575 57.345 -0.173 0.000 1.211 463 W CB 1.652 31.021 29.460 -0.151 0.000 1.305 463 W HN -0.042 nan 8.180 nan 0.000 0.476 464 K N 1.700 121.991 120.400 -0.181 0.000 2.281 464 K HA 0.254 4.567 4.320 -0.012 0.000 0.242 464 K C 0.000 176.053 176.600 -0.913 0.000 0.971 464 K CA -0.504 55.526 56.287 -0.427 0.000 0.834 464 K CB 2.010 34.285 32.500 -0.376 0.000 1.181 464 K HN 0.599 nan 8.250 nan 0.000 0.435 465 D N -2.030 118.074 120.400 -0.493 0.000 2.486 465 D HA 0.053 4.686 4.640 -0.012 0.000 0.243 465 D C -0.471 176.065 176.300 0.394 0.000 1.146 465 D CA 0.081 53.945 54.000 -0.226 0.000 0.821 465 D CB 0.601 41.491 40.800 0.151 0.000 1.201 465 D HN 0.247 nan 8.370 nan 0.000 0.525 466 T N 0.694 115.439 114.554 0.320 0.000 2.879 466 T HA 0.591 4.934 4.350 -0.012 0.000 0.290 466 T C -1.418 173.496 174.700 0.358 0.000 0.993 466 T CA -0.507 61.865 62.100 0.454 0.000 0.975 466 T CB 1.854 70.926 68.868 0.340 0.000 0.981 466 T HN 0.121 nan 8.240 nan 0.000 0.439 467 I N 2.472 123.292 120.570 0.416 0.000 2.607 467 I HA 0.318 4.481 4.170 -0.012 0.000 0.290 467 I C -0.837 175.418 176.117 0.229 0.000 1.129 467 I CA -0.471 61.033 61.300 0.340 0.000 1.042 467 I CB 2.208 40.506 38.000 0.495 0.000 1.242 467 I HN 0.543 nan 8.210 nan 0.000 0.421 468 Q N 5.791 125.667 119.800 0.127 0.000 2.296 468 Q HA 0.581 4.914 4.340 -0.012 0.000 0.263 468 Q C -0.459 175.430 176.000 -0.184 0.000 1.026 468 Q CA -0.357 55.421 55.803 -0.042 0.000 0.912 468 Q CB 1.045 29.708 28.738 -0.126 0.000 1.198 468 Q HN 0.712 nan 8.270 nan 0.000 0.407 469 A N 4.261 127.037 122.820 -0.074 0.000 2.280 469 A HA 0.340 4.652 4.320 -0.012 0.000 0.320 469 A C -1.055 176.510 177.584 -0.033 0.000 1.366 469 A CA -0.577 51.453 52.037 -0.012 0.000 0.938 469 A CB 0.036 19.125 19.000 0.147 0.000 1.157 469 A HN 0.761 nan 8.150 nan 0.000 0.536 470 H N 1.372 120.551 119.070 0.182 0.000 2.547 470 H HA 0.480 5.029 4.556 -0.012 0.000 0.362 470 H C 1.002 176.423 175.328 0.156 0.000 1.181 470 H CA 0.473 56.611 56.048 0.151 0.000 1.376 470 H CB 1.108 30.937 29.762 0.112 0.000 1.488 470 H HN 0.843 nan 8.280 nan 0.000 0.583 471 A N 1.353 124.325 122.820 0.254 0.000 2.531 471 A HA 0.351 4.664 4.320 -0.012 0.000 0.236 471 A C 1.514 179.143 177.584 0.076 0.000 1.062 471 A CA 0.335 52.467 52.037 0.158 0.000 0.760 471 A CB -0.943 18.122 19.000 0.107 0.000 0.995 471 A HN 1.174 nan 8.150 nan 0.000 0.501 472 G N 1.347 110.120 108.800 -0.046 0.000 2.225 472 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.267 472 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.267 472 G C -0.085 174.730 174.900 -0.140 0.000 1.024 472 G CA 0.942 45.814 45.100 -0.381 0.000 0.784 472 G HN 0.971 nan 8.290 nan 0.000 0.507 473 E N -1.530 118.828 120.200 0.262 0.000 2.369 473 E HA 0.596 4.939 4.350 -0.012 0.000 0.270 473 E C -0.584 176.294 176.600 0.462 0.000 0.909 473 E CA -1.131 55.519 56.400 0.417 0.000 0.775 473 E CB 2.610 32.477 29.700 0.277 0.000 1.270 473 E HN 0.069 nan 8.360 nan 0.000 0.445 474 V N 2.396 122.532 119.914 0.369 0.000 2.394 474 V HA 0.266 4.379 4.120 -0.012 0.000 0.282 474 V C -0.612 175.579 176.094 0.162 0.000 1.031 474 V CA -0.653 61.760 62.300 0.188 0.000 0.881 474 V CB 1.066 32.999 31.823 0.184 0.000 0.982 474 V HN 0.430 nan 8.190 nan 0.000 0.451 475 L N 6.855 128.153 121.223 0.126 0.000 2.307 475 L HA 0.657 4.990 4.340 -0.012 0.000 0.284 475 L C -0.163 176.754 176.870 0.078 0.000 1.023 475 L CA -0.042 54.864 54.840 0.109 0.000 0.810 475 L CB 1.296 43.424 42.059 0.116 0.000 1.231 475 L HN 0.573 nan 8.230 nan 0.000 0.423 476 R N 6.580 127.118 120.500 0.063 0.000 2.494 476 R HA 0.721 5.054 4.340 -0.012 0.000 0.305 476 R C -0.938 175.379 176.300 0.028 0.000 0.959 476 R CA -0.725 55.403 56.100 0.047 0.000 0.864 476 R CB 1.822 32.145 30.300 0.039 0.000 1.159 476 R HN 0.819 nan 8.270 nan 0.000 0.446 477 I N -1.541 119.021 120.570 -0.013 0.000 2.892 477 I HA 0.841 5.004 4.170 -0.012 0.000 0.306 477 I C -0.894 175.186 176.117 -0.062 0.000 1.078 477 I CA -1.220 60.036 61.300 -0.073 0.000 1.032 477 I CB 2.499 40.276 38.000 -0.372 0.000 1.229 477 I HN 0.554 nan 8.210 nan 0.000 0.435 478 A N 3.475 126.282 122.820 -0.022 0.000 2.319 478 A HA 0.918 5.231 4.320 -0.012 0.000 0.310 478 A C -0.526 177.051 177.584 -0.012 0.000 1.152 478 A CA -0.457 51.575 52.037 -0.008 0.000 0.783 478 A CB 1.138 20.150 19.000 0.020 0.000 1.184 478 A HN 1.173 nan 8.150 nan 0.000 0.474 479 A N 1.897 124.635 122.820 -0.136 0.000 2.371 479 A HA 0.786 5.099 4.320 -0.012 0.000 0.311 479 A C -0.164 177.211 177.584 -0.348 0.000 1.068 479 A CA -0.463 51.388 52.037 -0.310 0.000 0.744 479 A CB 1.113 19.649 19.000 -0.774 0.000 1.239 479 A HN 0.696 nan 8.150 nan 0.000 0.435 480 T N 2.529 116.901 114.554 -0.304 0.000 2.738 480 T HA 0.418 4.761 4.350 -0.012 0.000 0.298 480 T C -0.727 173.769 174.700 -0.341 0.000 0.962 480 T CA 0.321 62.303 62.100 -0.197 0.000 0.972 480 T CB -0.479 68.336 68.868 -0.088 0.000 0.928 480 T HN 0.325 nan 8.240 nan 0.000 0.474 481 F N 3.423 123.344 119.950 -0.048 0.000 2.464 481 F HA 0.547 5.067 4.527 -0.012 0.000 0.353 481 F C 1.279 177.040 175.800 -0.066 0.000 1.191 481 F CA 0.158 58.121 58.000 -0.062 0.000 1.147 481 F CB 0.193 39.180 39.000 -0.021 0.000 1.294 481 F HN 0.782 nan 8.300 nan 0.000 0.583 482 G N 3.563 112.342 108.800 -0.036 0.000 2.340 482 G HA2 0.259 4.212 3.960 -0.012 0.000 0.299 482 G HA3 0.259 4.212 3.960 -0.012 0.000 0.299 482 G C -2.656 172.106 174.900 -0.231 0.000 1.291 482 G CA -0.751 44.298 45.100 -0.084 0.000 0.841 482 G HN 0.122 nan 8.290 nan 0.000 0.500 483 P HA 0.174 nan 4.420 nan 0.000 0.251 483 P C -0.321 176.826 177.300 -0.256 0.000 1.223 483 P CA 0.350 63.247 63.100 -0.338 0.000 0.796 483 P CB 0.114 31.533 31.700 -0.469 0.000 1.068 484 Y N 0.716 121.044 120.300 0.046 0.000 2.335 484 Y HA 0.337 4.880 4.550 -0.012 0.000 0.323 484 Y C 1.546 177.542 175.900 0.161 0.000 1.224 484 Y CA -0.941 57.224 58.100 0.107 0.000 1.241 484 Y CB 0.992 39.550 38.460 0.163 0.000 1.235 484 Y HN -0.130 nan 8.280 nan 0.000 0.492 485 S N 0.483 116.389 115.700 0.343 0.000 2.681 485 S HA 0.960 5.423 4.470 -0.012 0.000 0.299 485 S C 0.028 174.805 174.600 0.295 0.000 1.113 485 S CA -0.026 58.345 58.200 0.284 0.000 1.013 485 S CB 1.810 65.111 63.200 0.168 0.000 1.076 485 S HN 1.294 nan 8.310 nan 0.000 0.534 486 G N 0.520 109.464 108.800 0.241 0.000 2.302 486 G HA2 0.308 4.261 3.960 -0.012 0.000 0.276 486 G HA3 0.308 4.261 3.960 -0.012 0.000 0.276 486 G C -1.494 173.420 174.900 0.023 0.000 1.316 486 G CA -0.852 44.282 45.100 0.056 0.000 0.988 486 G HN 0.911 nan 8.290 nan 0.000 0.479 487 R N -0.015 120.339 120.500 -0.243 0.000 2.255 487 R HA 0.777 5.110 4.340 -0.012 0.000 0.326 487 R C -1.163 174.906 176.300 -0.385 0.000 0.986 487 R CA -0.505 55.465 56.100 -0.217 0.000 0.847 487 R CB 0.117 30.237 30.300 -0.301 0.000 1.111 487 R HN 0.574 nan 8.270 nan 0.000 0.452 488 Y N 2.042 122.433 120.300 0.153 0.000 2.944 488 Y HA 0.634 5.177 4.550 -0.012 0.000 0.312 488 Y C -0.217 175.839 175.900 0.259 0.000 1.417 488 Y CA -0.544 57.697 58.100 0.235 0.000 1.105 488 Y CB 1.467 40.064 38.460 0.229 0.000 1.364 488 Y HN 0.389 nan 8.280 nan 0.000 0.540 489 V N -1.994 118.078 119.914 0.262 0.000 3.130 489 V HA 0.706 4.819 4.120 -0.012 0.000 0.310 489 V C -1.776 174.418 176.094 0.167 0.000 1.158 489 V CA -1.003 61.388 62.300 0.152 0.000 1.029 489 V CB 2.510 34.288 31.823 -0.075 0.000 1.057 489 V HN 0.914 nan 8.190 nan 0.000 0.436 490 W N 3.022 124.388 121.300 0.111 0.000 3.033 490 W HA 0.951 5.604 4.660 -0.012 0.000 0.336 490 W C -1.395 175.262 176.519 0.229 0.000 1.173 490 W CA -0.398 57.004 57.345 0.094 0.000 1.185 490 W CB 1.018 30.612 29.460 0.222 0.000 1.425 490 W HN 1.245 nan 8.180 nan 0.000 0.536 491 H N -0.320 118.793 119.070 0.072 0.000 2.969 491 H HA 0.370 4.919 4.556 -0.012 0.000 0.304 491 H C -1.664 173.761 175.328 0.161 0.000 1.400 491 H CA -0.944 55.062 56.048 -0.071 0.000 1.182 491 H CB 0.768 30.502 29.762 -0.047 0.000 1.865 491 H HN 0.721 nan 8.280 nan 0.000 0.512 492 C N 1.892 121.357 119.300 0.274 0.000 2.593 492 C HA 0.164 4.617 4.460 -0.012 0.000 0.409 492 C C 1.178 176.465 174.990 0.495 0.000 1.304 492 C CA -0.062 59.178 59.018 0.369 0.000 2.007 492 C CB -0.686 27.286 27.740 0.386 0.000 2.614 492 C HN 0.978 nan 8.230 nan 0.000 0.585 493 H N 3.968 123.275 119.070 0.394 0.000 2.524 493 H HA 0.322 4.871 4.556 -0.012 0.000 0.280 493 H C 0.386 175.847 175.328 0.221 0.000 1.018 493 H CA 0.253 56.535 56.048 0.390 0.000 1.165 493 H CB 0.001 29.997 29.762 0.389 0.000 1.411 493 H HN 0.632 nan 8.280 nan 0.000 0.569 494 I N 2.296 123.010 120.570 0.240 0.000 2.421 494 I HA -0.084 4.079 4.170 -0.012 0.000 0.291 494 I C 1.361 177.499 176.117 0.035 0.000 1.089 494 I CA -0.059 61.255 61.300 0.023 0.000 1.354 494 I CB 1.144 38.918 38.000 -0.376 0.000 1.413 494 I HN 0.104 nan 8.210 nan 0.000 0.513 495 L N 4.872 126.134 121.223 0.066 0.000 2.141 495 L HA -0.152 4.181 4.340 -0.012 0.000 0.209 495 L C 1.936 178.820 176.870 0.023 0.000 1.094 495 L CA 1.080 55.930 54.840 0.017 0.000 0.763 495 L CB -0.393 41.673 42.059 0.012 0.000 0.908 495 L HN 0.598 nan 8.230 nan 0.000 0.437 496 E N -0.660 119.577 120.200 0.062 0.000 2.204 496 E HA -0.145 4.198 4.350 -0.012 0.000 0.194 496 E C 1.977 178.734 176.600 0.262 0.000 0.989 496 E CA 0.986 57.465 56.400 0.132 0.000 0.824 496 E CB -0.138 29.656 29.700 0.157 0.000 0.756 496 E HN 0.576 nan 8.360 nan 0.000 0.477 497 H N -0.650 118.483 119.070 0.105 0.000 2.355 497 H HA 0.036 4.584 4.556 -0.012 0.000 0.303 497 H C 2.009 177.375 175.328 0.065 0.000 1.061 497 H CA 0.784 56.900 56.048 0.113 0.000 1.368 497 H CB 0.189 30.052 29.762 0.168 0.000 1.412 497 H HN 0.160 nan 8.280 nan 0.000 0.523 498 E N 1.106 121.408 120.200 0.171 0.000 2.114 498 E HA -0.231 4.112 4.350 -0.012 0.000 0.199 498 E C 1.096 177.659 176.600 -0.063 0.000 1.008 498 E CA 1.645 58.048 56.400 0.005 0.000 0.810 498 E CB 0.060 29.682 29.700 -0.131 0.000 0.739 498 E HN 0.394 nan 8.360 nan 0.000 0.456 499 D N -1.270 119.111 120.400 -0.031 0.000 2.347 499 D HA -0.074 4.559 4.640 -0.012 0.000 0.215 499 D C -0.410 175.962 176.300 0.120 0.000 0.976 499 D CA 0.704 54.674 54.000 -0.049 0.000 0.884 499 D CB 0.297 41.046 40.800 -0.086 0.000 0.915 499 D HN 0.194 nan 8.370 nan 0.000 0.526 500 Y N 0.474 120.762 120.300 -0.020 0.000 2.632 500 Y HA 0.206 4.749 4.550 -0.012 0.000 0.291 500 Y C -1.296 174.617 175.900 0.021 0.000 1.098 500 Y CA -1.099 57.007 58.100 0.011 0.000 1.271 500 Y CB 0.478 38.949 38.460 0.017 0.000 1.120 500 Y HN -0.316 nan 8.280 nan 0.000 0.574 501 D N 3.290 123.631 120.400 -0.097 0.000 3.078 501 D HA 0.169 4.802 4.640 -0.012 0.000 0.363 501 D C -0.437 175.846 176.300 -0.028 0.000 1.391 501 D CA 0.056 54.048 54.000 -0.014 0.000 0.754 501 D CB 0.128 40.902 40.800 -0.043 0.000 1.238 501 D HN 0.479 nan 8.370 nan 0.000 0.500 502 M N 1.698 121.287 119.600 -0.018 0.000 3.652 502 M HA 0.353 4.826 4.480 -0.012 0.000 0.208 502 M C -0.802 175.455 176.300 -0.071 0.000 1.307 502 M CA 0.139 55.412 55.300 -0.044 0.000 1.524 502 M CB -0.224 32.395 32.600 0.032 0.000 1.067 502 M HN 0.231 nan 8.290 nan 0.000 0.590 503 M N 0.925 120.478 119.600 -0.079 0.000 2.421 503 M HA 0.539 5.012 4.480 -0.012 0.000 0.287 503 M C -1.778 174.586 176.300 0.107 0.000 1.183 503 M CA -0.630 54.634 55.300 -0.061 0.000 0.916 503 M CB 1.743 34.261 32.600 -0.136 0.000 1.701 503 M HN 0.140 nan 8.290 nan 0.000 0.470 504 R N 3.706 124.196 120.500 -0.015 0.000 2.725 504 R HA 0.663 4.996 4.340 -0.012 0.000 0.277 504 R C -2.890 173.535 176.300 0.209 0.000 0.987 504 R CA -1.673 54.467 56.100 0.067 0.000 0.901 504 R CB 2.110 32.338 30.300 -0.121 0.000 1.207 504 R HN 0.459 nan 8.270 nan 0.000 0.463 505 P HA 0.179 nan 4.420 nan 0.000 0.272 505 P C -0.679 176.787 177.300 0.277 0.000 1.230 505 P CA -0.261 62.907 63.100 0.112 0.000 0.788 505 P CB 0.950 32.557 31.700 -0.155 0.000 0.949 506 M N 1.683 121.472 119.600 0.316 0.000 2.149 506 M HA 0.267 4.740 4.480 -0.012 0.000 0.273 506 M C -1.567 174.879 176.300 0.244 0.000 0.972 506 M CA -0.485 55.009 55.300 0.324 0.000 0.984 506 M CB 1.372 34.244 32.600 0.454 0.000 1.699 506 M HN 0.092 nan 8.290 nan 0.000 0.462 507 D N 6.023 126.508 120.400 0.140 0.000 2.280 507 D HA 0.389 5.022 4.640 -0.012 0.000 0.243 507 D C -0.438 175.920 176.300 0.097 0.000 1.129 507 D CA 0.117 54.186 54.000 0.114 0.000 0.848 507 D CB 1.547 42.379 40.800 0.053 0.000 1.107 507 D HN 0.630 nan 8.370 nan 0.000 0.471 508 I N 2.699 123.373 120.570 0.174 0.000 2.291 508 I HA 0.067 4.230 4.170 -0.012 0.000 0.290 508 I C 0.981 177.166 176.117 0.114 0.000 1.050 508 I CA -0.400 60.982 61.300 0.137 0.000 1.245 508 I CB 0.699 38.841 38.000 0.237 0.000 1.405 508 I HN 0.200 nan 8.210 nan 0.000 0.478 509 T N 1.052 115.642 114.554 0.060 0.000 2.909 509 T HA 0.289 4.632 4.350 -0.012 0.000 0.286 509 T C -0.392 174.341 174.700 0.055 0.000 1.002 509 T CA -0.837 61.292 62.100 0.049 0.000 1.074 509 T CB 2.205 71.087 68.868 0.022 0.000 0.984 509 T HN 0.350 nan 8.240 nan 0.000 0.495 510 D N 2.328 122.758 120.400 0.051 0.000 2.414 510 D HA 0.721 5.354 4.640 -0.012 0.000 0.232 510 D C -1.526 174.794 176.300 0.034 0.000 1.070 510 D CA -0.287 53.742 54.000 0.049 0.000 0.839 510 D CB 0.900 41.733 40.800 0.055 0.000 1.079 510 D HN 1.080 nan 8.370 nan 0.000 0.521 511 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