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 1thy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.651 32.600 0.084 0.000 1.302 2 L N 3.286 124.591 121.223 0.137 0.000 2.127 2 L HA -0.131 4.209 4.340 0.001 0.000 0.211 2 L C 2.052 179.104 176.870 0.302 0.000 1.089 2 L CA 2.571 57.532 54.840 0.202 0.000 0.757 2 L CB -0.240 41.931 42.059 0.187 0.000 0.899 2 L HN 0.815 nan 8.230 nan 0.000 0.434 3 E N -1.800 118.557 120.200 0.261 0.000 2.489 3 E HA -0.202 4.148 4.350 0.001 0.000 0.193 3 E C 1.766 178.551 176.600 0.308 0.000 1.057 3 E CA 0.192 56.801 56.400 0.348 0.000 0.866 3 E CB -0.156 29.690 29.700 0.243 0.000 0.916 3 E HN 0.481 nan 8.360 nan 0.000 0.500 4 Q N 1.837 121.750 119.800 0.189 0.000 2.096 4 Q HA -0.139 4.202 4.340 0.001 0.000 0.208 4 Q C -0.778 175.276 176.000 0.089 0.000 0.993 4 Q CA 2.484 58.356 55.803 0.116 0.000 0.862 4 Q CB -1.125 27.651 28.738 0.063 0.000 0.915 4 Q HN 0.309 nan 8.270 nan 0.000 0.416 5 P HA -0.212 nan 4.420 nan 0.000 0.218 5 P C 0.627 177.991 177.300 0.107 0.000 1.152 5 P CA 1.385 64.472 63.100 -0.023 0.000 0.857 5 P CB -0.258 31.250 31.700 -0.319 0.000 0.787 6 Y N -0.344 120.043 120.300 0.144 0.000 2.200 6 Y HA -0.137 4.414 4.550 0.001 0.000 0.290 6 Y C 1.955 177.884 175.900 0.048 0.000 1.137 6 Y CA 1.259 59.439 58.100 0.132 0.000 1.163 6 Y CB -0.909 37.671 38.460 0.199 0.000 0.988 6 Y HN -0.220 nan 8.280 nan 0.000 0.518 7 L N 0.386 121.604 121.223 -0.010 0.000 2.072 7 L HA -0.165 4.176 4.340 0.001 0.000 0.205 7 L C 1.939 178.725 176.870 -0.141 0.000 1.079 7 L CA 1.694 56.474 54.840 -0.100 0.000 0.752 7 L CB -1.217 40.861 42.059 0.032 0.000 0.906 7 L HN 0.206 nan 8.230 nan 0.000 0.436 8 D N -0.807 119.544 120.400 -0.082 0.000 2.144 8 D HA -0.184 4.457 4.640 0.001 0.000 0.199 8 D C 2.341 178.555 176.300 -0.144 0.000 0.984 8 D CA 0.739 54.692 54.000 -0.079 0.000 0.834 8 D CB -0.047 40.738 40.800 -0.025 0.000 0.955 8 D HN 0.220 nan 8.370 nan 0.000 0.465 9 L N 0.330 121.422 121.223 -0.219 0.000 2.093 9 L HA -0.120 4.221 4.340 0.001 0.000 0.208 9 L C 2.088 178.707 176.870 -0.419 0.000 1.085 9 L CA 1.274 55.867 54.840 -0.413 0.000 0.755 9 L CB -0.138 41.628 42.059 -0.487 0.000 0.904 9 L HN -0.036 nan 8.230 nan 0.000 0.435 10 A N 0.080 122.639 122.820 -0.435 0.000 1.898 10 A HA -0.235 4.086 4.320 0.001 0.000 0.214 10 A C 2.232 179.676 177.584 -0.234 0.000 1.183 10 A CA 1.603 53.418 52.037 -0.369 0.000 0.622 10 A CB -0.389 18.341 19.000 -0.450 0.000 0.824 10 A HN 0.371 nan 8.150 nan 0.000 0.444 11 K N 0.520 120.803 120.400 -0.194 0.000 2.032 11 K HA -0.181 4.140 4.320 0.001 0.000 0.209 11 K C 2.076 178.600 176.600 -0.125 0.000 1.048 11 K CA 2.100 58.307 56.287 -0.133 0.000 0.927 11 K CB -0.237 32.203 32.500 -0.101 0.000 0.712 11 K HN 0.407 nan 8.250 nan 0.000 0.441 12 K N -0.003 120.313 120.400 -0.139 0.000 2.032 12 K HA -0.121 4.199 4.320 0.001 0.000 0.209 12 K C 1.816 178.337 176.600 -0.131 0.000 1.048 12 K CA 1.695 57.909 56.287 -0.121 0.000 0.927 12 K CB -0.065 32.354 32.500 -0.134 0.000 0.712 12 K HN 0.072 nan 8.250 nan 0.000 0.441 13 V N 1.926 121.736 119.914 -0.172 0.000 2.358 13 V HA -0.244 3.876 4.120 0.001 0.000 0.246 13 V C 2.399 178.449 176.094 -0.072 0.000 1.047 13 V CA 1.396 63.623 62.300 -0.123 0.000 1.035 13 V CB -0.360 31.382 31.823 -0.135 0.000 0.658 13 V HN 0.345 nan 8.190 nan 0.000 0.452 14 L N 0.001 121.156 121.223 -0.113 0.000 2.013 14 L HA -0.237 4.103 4.340 0.001 0.000 0.212 14 L C 2.309 179.130 176.870 -0.081 0.000 1.073 14 L CA 1.921 56.682 54.840 -0.131 0.000 0.753 14 L CB -0.555 41.420 42.059 -0.140 0.000 0.890 14 L HN 0.422 nan 8.230 nan 0.000 0.432 15 D N -1.103 119.256 120.400 -0.068 0.000 2.240 15 D HA -0.089 4.552 4.640 0.001 0.000 0.206 15 D C 1.899 178.173 176.300 -0.043 0.000 0.963 15 D CA 0.793 54.766 54.000 -0.046 0.000 0.863 15 D CB 0.160 40.933 40.800 -0.045 0.000 0.973 15 D HN 0.237 nan 8.370 nan 0.000 0.501 16 E N 0.298 120.456 120.200 -0.069 0.000 2.431 16 E HA 0.199 4.550 4.350 0.001 0.000 0.200 16 E C 0.913 177.337 176.600 -0.293 0.000 0.995 16 E CA -0.096 56.230 56.400 -0.125 0.000 0.915 16 E CB 0.350 30.001 29.700 -0.082 0.000 0.930 16 E HN 0.066 nan 8.360 nan 0.000 0.496 17 G N 1.332 110.038 108.800 -0.156 0.000 2.265 17 G HA2 -0.053 3.908 3.960 0.001 0.000 0.240 17 G HA3 -0.053 3.908 3.960 0.001 0.000 0.240 17 G C -0.412 174.282 174.900 -0.342 0.000 1.270 17 G CA -0.072 44.935 45.100 -0.155 0.000 0.901 17 G HN 0.173 nan 8.290 nan 0.000 0.507 18 H N 1.612 120.666 119.070 -0.027 0.000 2.502 18 H HA 0.178 4.734 4.556 0.001 0.000 0.327 18 H C -0.025 175.173 175.328 -0.216 0.000 1.099 18 H CA -0.574 55.428 56.048 -0.078 0.000 1.323 18 H CB 1.411 31.142 29.762 -0.052 0.000 1.450 18 H HN 0.429 nan 8.280 nan 0.000 0.502 19 F N 2.253 121.983 119.950 -0.366 0.000 2.506 19 F HA 0.196 4.724 4.527 0.001 0.000 0.351 19 F C 0.192 175.854 175.800 -0.229 0.000 1.136 19 F CA 0.384 58.081 58.000 -0.505 0.000 1.298 19 F CB 0.464 39.188 39.000 -0.458 0.000 1.145 19 F HN 0.427 nan 8.300 nan 0.000 0.593 20 K N 7.208 127.045 120.400 -0.937 0.000 2.550 20 K HA 0.408 4.728 4.320 0.001 0.000 0.252 20 K C -2.877 173.258 176.600 -0.774 0.000 0.943 20 K CA -2.022 53.939 56.287 -0.543 0.000 0.806 20 K CB 1.969 34.255 32.500 -0.358 0.000 1.289 20 K HN 0.256 nan 8.250 nan 0.000 0.435 21 P HA 0.072 nan 4.420 nan 0.000 0.273 21 P C -1.255 175.905 177.300 -0.234 0.000 1.250 21 P CA 0.176 63.111 63.100 -0.275 0.000 0.793 21 P CB 0.830 32.472 31.700 -0.097 0.000 1.011 22 D N -0.568 119.738 120.400 -0.157 0.000 2.921 22 D HA 0.157 4.797 4.640 0.001 0.000 0.329 22 D C 0.932 177.206 176.300 -0.043 0.000 1.293 22 D CA -0.534 53.400 54.000 -0.111 0.000 0.964 22 D CB 0.427 41.142 40.800 -0.141 0.000 1.435 22 D HN -0.083 nan 8.370 nan 0.000 0.548 23 R N 0.469 120.964 120.500 -0.008 0.000 2.154 23 R HA -0.066 4.275 4.340 0.001 0.000 0.236 23 R C 1.348 177.654 176.300 0.009 0.000 1.121 23 R CA 2.044 58.153 56.100 0.015 0.000 0.915 23 R CB -2.315 28.012 30.300 0.045 0.000 0.856 23 R HN 0.781 nan 8.270 nan 0.000 0.431 24 T N -1.135 113.431 114.554 0.020 0.000 2.900 24 T HA -0.027 4.323 4.350 0.001 0.000 0.307 24 T C 0.600 175.304 174.700 0.008 0.000 1.065 24 T CA -0.278 61.813 62.100 -0.015 0.000 1.105 24 T CB 0.572 69.416 68.868 -0.039 0.000 0.979 24 T HN 0.362 nan 8.240 nan 0.000 0.544 25 H N 0.937 119.943 119.070 -0.106 0.000 3.262 25 H HA 0.290 4.846 4.556 0.001 0.000 0.270 25 H C -0.330 175.001 175.328 0.005 0.000 1.431 25 H CA 0.216 56.230 56.048 -0.056 0.000 1.237 25 H CB -0.824 28.878 29.762 -0.100 0.000 1.443 25 H HN 0.671 nan 8.280 nan 0.000 0.609 26 T N -0.378 114.182 114.554 0.009 0.000 2.991 26 T HA 0.425 4.775 4.350 0.001 0.000 0.303 26 T C 0.605 175.368 174.700 0.105 0.000 1.015 26 T CA -0.410 61.733 62.100 0.072 0.000 1.007 26 T CB 1.639 70.537 68.868 0.049 0.000 1.034 26 T HN 0.476 nan 8.240 nan 0.000 0.446 27 G N 1.664 110.526 108.800 0.104 0.000 2.543 27 G HA2 0.714 4.674 3.960 0.001 0.000 0.290 27 G HA3 0.714 4.674 3.960 0.001 0.000 0.290 27 G C -0.294 174.526 174.900 -0.133 0.000 1.310 27 G CA -0.502 44.544 45.100 -0.091 0.000 1.025 27 G HN 0.880 nan 8.290 nan 0.000 0.502 28 T N -3.494 110.746 114.554 -0.525 0.000 2.864 28 T HA 0.524 4.875 4.350 0.001 0.000 0.299 28 T C -1.627 172.836 174.700 -0.395 0.000 1.166 28 T CA -0.712 61.177 62.100 -0.352 0.000 1.007 28 T CB 1.673 70.255 68.868 -0.476 0.000 1.219 28 T HN 0.322 nan 8.240 nan 0.000 0.506 29 Y N 0.741 120.926 120.300 -0.193 0.000 2.335 29 Y HA 0.688 5.239 4.550 0.001 0.000 0.339 29 Y C 0.690 176.523 175.900 -0.113 0.000 0.987 29 Y CA -0.327 57.710 58.100 -0.105 0.000 1.140 29 Y CB 1.855 40.286 38.460 -0.047 0.000 1.173 29 Y HN 0.842 nan 8.280 nan 0.000 0.486 30 S N 4.819 120.483 115.700 -0.060 0.000 2.568 30 S HA 0.857 5.328 4.470 0.001 0.000 0.293 30 S C -0.899 173.730 174.600 0.048 0.000 1.089 30 S CA -0.643 57.555 58.200 -0.004 0.000 0.945 30 S CB 0.566 63.743 63.200 -0.038 0.000 1.077 30 S HN 0.584 nan 8.310 nan 0.000 0.485 31 I N 0.242 120.851 120.570 0.065 0.000 2.892 31 I HA 0.779 4.950 4.170 0.001 0.000 0.306 31 I C -1.603 174.643 176.117 0.214 0.000 1.078 31 I CA -1.057 60.314 61.300 0.118 0.000 1.032 31 I CB 1.935 39.950 38.000 0.026 0.000 1.229 31 I HN 0.572 nan 8.210 nan 0.000 0.435 32 F N 2.658 122.649 119.950 0.069 0.000 2.507 32 F HA 0.786 5.314 4.527 0.001 0.000 0.325 32 F C 0.315 176.174 175.800 0.098 0.000 1.116 32 F CA -0.121 57.925 58.000 0.078 0.000 0.930 32 F CB 1.758 40.795 39.000 0.063 0.000 1.146 32 F HN 0.971 nan 8.300 nan 0.000 0.447 33 G N 3.868 112.384 108.800 -0.473 0.000 3.421 33 G HA2 0.076 4.037 3.960 0.001 0.000 0.656 33 G HA3 0.076 4.037 3.960 0.001 0.000 0.656 33 G C -1.590 173.306 174.900 -0.007 0.000 1.007 33 G CA -0.123 44.791 45.100 -0.310 0.000 0.811 33 G HN 1.350 nan 8.290 nan 0.000 0.433 34 H N 0.517 119.562 119.070 -0.041 0.000 3.094 34 H HA 0.730 5.287 4.556 0.001 0.000 0.346 34 H C -0.755 174.635 175.328 0.104 0.000 1.238 34 H CA -0.233 55.834 56.048 0.032 0.000 1.209 34 H CB 1.937 31.706 29.762 0.013 0.000 1.911 34 H HN 0.801 nan 8.280 nan 0.000 0.540 35 Q N 5.251 124.855 119.800 -0.327 0.000 2.271 35 Q HA 0.491 4.831 4.340 0.001 0.000 0.268 35 Q C -1.522 174.352 176.000 -0.211 0.000 1.021 35 Q CA -0.935 54.773 55.803 -0.158 0.000 0.802 35 Q CB 1.659 30.286 28.738 -0.184 0.000 1.282 35 Q HN 0.716 nan 8.270 nan 0.000 0.431 36 M N 1.683 121.236 119.600 -0.079 0.000 2.761 36 M HA 0.706 5.187 4.480 0.001 0.000 0.305 36 M C -1.387 174.731 176.300 -0.303 0.000 1.235 36 M CA -1.033 54.161 55.300 -0.176 0.000 0.850 36 M CB 2.590 35.150 32.600 -0.066 0.000 1.744 36 M HN 0.651 nan 8.290 nan 0.000 0.480 37 R N 1.274 121.512 120.500 -0.437 0.000 2.574 37 R HA 0.683 5.023 4.340 0.001 0.000 0.288 37 R C -2.466 173.596 176.300 -0.396 0.000 1.004 37 R CA -0.356 55.544 56.100 -0.333 0.000 0.895 37 R CB 1.818 31.991 30.300 -0.212 0.000 1.191 37 R HN 0.779 nan 8.270 nan 0.000 0.444 38 F N 2.130 122.083 119.950 0.005 0.000 2.493 38 F HA 0.233 4.760 4.527 0.001 0.000 0.329 38 F C 0.014 175.853 175.800 0.065 0.000 1.126 38 F CA -0.915 57.124 58.000 0.064 0.000 0.937 38 F CB 1.866 40.943 39.000 0.129 0.000 1.146 38 F HN 0.419 nan 8.300 nan 0.000 0.442 39 D N 4.365 124.890 120.400 0.208 0.000 2.402 39 D HA 0.134 4.775 4.640 0.001 0.000 0.235 39 D C 0.924 177.319 176.300 0.159 0.000 1.226 39 D CA 0.171 54.259 54.000 0.147 0.000 0.918 39 D CB 0.613 41.475 40.800 0.104 0.000 1.043 39 D HN 0.590 nan 8.370 nan 0.000 0.506 40 L N 2.597 123.909 121.223 0.149 0.000 2.642 40 L HA -0.121 4.220 4.340 0.001 0.000 0.236 40 L C 2.026 178.992 176.870 0.160 0.000 1.169 40 L CA 0.587 55.511 54.840 0.139 0.000 0.851 40 L CB -0.493 41.597 42.059 0.053 0.000 0.968 40 L HN 0.342 nan 8.230 nan 0.000 0.453 41 S N -1.688 114.091 115.700 0.131 0.000 2.558 41 S HA 0.023 4.494 4.470 0.001 0.000 0.217 41 S C 1.622 176.291 174.600 0.116 0.000 0.975 41 S CA -0.101 58.175 58.200 0.126 0.000 0.912 41 S CB 0.121 63.381 63.200 0.100 0.000 0.776 41 S HN 0.252 nan 8.310 nan 0.000 0.526 42 K N 1.227 121.697 120.400 0.116 0.000 2.367 42 K HA 0.440 4.760 4.320 0.001 0.000 0.194 42 K C 1.052 177.717 176.600 0.108 0.000 1.027 42 K CA 0.618 56.967 56.287 0.103 0.000 1.075 42 K CB 0.536 33.095 32.500 0.099 0.000 0.845 42 K HN 0.534 nan 8.250 nan 0.000 0.529 43 G N 0.564 109.441 108.800 0.128 0.000 2.333 43 G HA2 0.175 4.135 3.960 0.001 0.000 0.288 43 G HA3 0.175 4.135 3.960 0.001 0.000 0.288 43 G C -2.019 172.976 174.900 0.158 0.000 1.286 43 G CA -0.989 44.186 45.100 0.126 0.000 0.865 43 G HN -0.002 nan 8.290 nan 0.000 0.506 44 F N 2.889 122.828 119.950 -0.017 0.000 2.402 44 F HA 0.655 5.183 4.527 0.001 0.000 0.355 44 F C -1.697 174.038 175.800 -0.108 0.000 1.123 44 F CA -2.625 55.337 58.000 -0.065 0.000 1.021 44 F CB 2.528 41.411 39.000 -0.195 0.000 1.160 44 F HN 0.186 nan 8.300 nan 0.000 0.451 45 P HA 0.006 nan 4.420 nan 0.000 0.249 45 P C -0.484 176.529 177.300 -0.478 0.000 1.686 45 P CA 0.135 62.922 63.100 -0.521 0.000 0.873 45 P CB -0.058 31.166 31.700 -0.794 0.000 1.828 46 L N 0.985 122.054 121.223 -0.257 0.000 2.331 46 L HA 0.179 4.520 4.340 0.001 0.000 0.278 46 L C 0.270 177.096 176.870 -0.073 0.000 1.106 46 L CA -0.568 54.163 54.840 -0.182 0.000 0.824 46 L CB 0.305 42.174 42.059 -0.316 0.000 1.142 46 L HN 0.014 nan 8.230 nan 0.000 0.443 47 L N 4.622 125.820 121.223 -0.041 0.000 2.499 47 L HA 0.095 4.435 4.340 0.001 0.000 0.273 47 L C 1.361 178.391 176.870 0.268 0.000 1.195 47 L CA 0.317 55.196 54.840 0.065 0.000 0.882 47 L CB 0.530 42.564 42.059 -0.042 0.000 1.133 47 L HN 0.856 nan 8.230 nan 0.000 0.483 48 T N -3.982 110.711 114.554 0.232 0.000 3.044 48 T HA -0.059 4.291 4.350 0.001 0.000 0.250 48 T C 1.399 176.239 174.700 0.235 0.000 1.081 48 T CA 0.487 62.719 62.100 0.219 0.000 1.040 48 T CB -0.154 68.827 68.868 0.189 0.000 0.962 48 T HN 0.737 nan 8.240 nan 0.000 0.506 49 T N -0.123 114.514 114.554 0.138 0.000 3.129 49 T HA 0.253 4.603 4.350 0.001 0.000 0.251 49 T C 0.324 175.045 174.700 0.035 0.000 1.117 49 T CA -0.332 61.756 62.100 -0.020 0.000 1.034 49 T CB -0.510 68.301 68.868 -0.095 0.000 0.968 49 T HN 0.798 nan 8.240 nan 0.000 0.526 50 K N -0.367 120.096 120.400 0.105 0.000 2.587 50 K HA 0.428 4.748 4.320 0.001 0.000 0.276 50 K C -1.573 175.089 176.600 0.102 0.000 0.956 50 K CA -1.159 55.191 56.287 0.105 0.000 0.857 50 K CB 1.460 34.006 32.500 0.077 0.000 1.431 50 K HN -0.097 nan 8.250 nan 0.000 0.420 51 K N 2.145 122.599 120.400 0.090 0.000 2.349 51 K HA 0.202 4.523 4.320 0.001 0.000 0.288 51 K C -1.023 175.626 176.600 0.081 0.000 1.058 51 K CA -0.514 55.838 56.287 0.108 0.000 0.953 51 K CB 0.941 33.484 32.500 0.071 0.000 0.997 51 K HN 0.435 nan 8.250 nan 0.000 0.477 52 V N 7.301 127.279 119.914 0.108 0.000 2.435 52 V HA 0.268 4.388 4.120 0.001 0.000 0.290 52 V C -1.970 174.084 176.094 -0.067 0.000 1.030 52 V CA -1.821 60.407 62.300 -0.120 0.000 0.881 52 V CB 1.459 33.119 31.823 -0.272 0.000 0.983 52 V HN 0.835 nan 8.190 nan 0.000 0.445 53 P HA 0.020 nan 4.420 nan 0.000 0.264 53 P C 0.572 177.884 177.300 0.020 0.000 1.537 53 P CA 0.022 63.139 63.100 0.028 0.000 1.189 53 P CB 0.106 31.867 31.700 0.102 0.000 1.687 54 F N 3.689 123.567 119.950 -0.120 0.000 2.250 54 F HA -0.079 4.449 4.527 0.001 0.000 0.301 54 F C 2.181 177.931 175.800 -0.082 0.000 1.077 54 F CA 1.982 59.892 58.000 -0.149 0.000 1.348 54 F CB -0.624 38.244 39.000 -0.220 0.000 1.040 54 F HN 0.261 nan 8.300 nan 0.000 0.509 55 G N 0.634 109.407 108.800 -0.045 0.000 2.446 55 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 55 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 55 G C 1.813 176.634 174.900 -0.131 0.000 1.168 55 G CA 1.065 46.100 45.100 -0.109 0.000 0.771 55 G HN 0.420 nan 8.290 nan 0.000 0.551 56 L N -0.014 121.191 121.223 -0.031 0.000 2.079 56 L HA -0.094 4.246 4.340 0.001 0.000 0.210 56 L C 2.859 179.724 176.870 -0.008 0.000 1.081 56 L CA 0.782 55.639 54.840 0.028 0.000 0.752 56 L CB -0.412 41.764 42.059 0.194 0.000 0.896 56 L HN 0.234 nan 8.230 nan 0.000 0.433 57 I N -0.205 120.319 120.570 -0.076 0.000 2.202 57 I HA -0.288 3.882 4.170 0.001 0.000 0.242 57 I C 2.739 178.691 176.117 -0.275 0.000 1.091 57 I CA 1.266 62.501 61.300 -0.109 0.000 1.368 57 I CB -0.246 37.663 38.000 -0.152 0.000 1.058 57 I HN 0.213 nan 8.210 nan 0.000 0.410 58 K N 1.041 121.151 120.400 -0.484 0.000 2.026 58 K HA -0.201 4.119 4.320 0.001 0.000 0.208 58 K C 2.256 178.699 176.600 -0.263 0.000 1.048 58 K CA 2.131 58.139 56.287 -0.464 0.000 0.929 58 K CB -0.062 32.046 32.500 -0.653 0.000 0.713 58 K HN 0.369 nan 8.250 nan 0.000 0.439 59 S N 0.164 115.738 115.700 -0.211 0.000 2.428 59 S HA -0.125 4.346 4.470 0.001 0.000 0.230 59 S C 1.908 176.435 174.600 -0.122 0.000 1.014 59 S CA 0.983 59.078 58.200 -0.175 0.000 0.957 59 S CB -0.058 63.004 63.200 -0.230 0.000 0.784 59 S HN 0.430 nan 8.310 nan 0.000 0.499 60 E N 0.757 120.848 120.200 -0.181 0.000 2.072 60 E HA -0.097 4.253 4.350 0.001 0.000 0.190 60 E C 1.979 178.188 176.600 -0.652 0.000 0.982 60 E CA 0.901 57.129 56.400 -0.287 0.000 0.803 60 E CB -0.155 29.441 29.700 -0.173 0.000 0.755 60 E HN 0.460 nan 8.360 nan 0.000 0.453 61 L N 0.727 121.668 121.223 -0.470 0.000 2.056 61 L HA -0.154 4.186 4.340 0.001 0.000 0.207 61 L C 2.170 178.883 176.870 -0.262 0.000 1.078 61 L CA 1.155 55.759 54.840 -0.393 0.000 0.749 61 L CB -0.439 41.506 42.059 -0.190 0.000 0.901 61 L HN 0.192 nan 8.230 nan 0.000 0.433 62 L N -1.426 119.664 121.223 -0.223 0.000 2.042 62 L HA -0.237 4.104 4.340 0.001 0.000 0.210 62 L C 2.220 178.745 176.870 -0.576 0.000 1.076 62 L CA 1.812 56.466 54.840 -0.310 0.000 0.749 62 L CB -1.593 40.364 42.059 -0.170 0.000 0.893 62 L HN 0.589 nan 8.230 nan 0.000 0.432 63 W N -0.258 120.662 121.300 -0.633 0.000 2.342 63 W HA -0.264 4.397 4.660 0.001 0.000 0.297 63 W C 2.255 178.566 176.519 -0.345 0.000 1.213 63 W CA 1.352 58.288 57.345 -0.683 0.000 1.251 63 W CB -0.370 28.874 29.460 -0.359 0.000 1.136 63 W HN 0.103 nan 8.180 nan 0.000 0.526 64 F N -0.384 119.407 119.950 -0.266 0.000 2.163 64 F HA -0.084 4.443 4.527 0.001 0.000 0.297 64 F C 2.095 177.827 175.800 -0.114 0.000 1.094 64 F CA 0.687 58.447 58.000 -0.399 0.000 1.290 64 F CB -1.707 36.948 39.000 -0.575 0.000 1.017 64 F HN -0.203 nan 8.300 nan 0.000 0.483 65 L N -0.540 120.817 121.223 0.223 0.000 2.275 65 L HA -0.142 4.199 4.340 0.001 0.000 0.215 65 L C 1.961 179.033 176.870 0.336 0.000 1.119 65 L CA 1.496 56.584 54.840 0.414 0.000 0.790 65 L CB -1.253 41.029 42.059 0.372 0.000 0.919 65 L HN 0.141 nan 8.230 nan 0.000 0.443 66 H N -0.731 118.343 119.070 0.007 0.000 2.539 66 H HA 0.324 4.881 4.556 0.001 0.000 0.267 66 H C 1.720 176.932 175.328 -0.193 0.000 0.982 66 H CA -0.024 55.955 56.048 -0.115 0.000 1.146 66 H CB -0.234 29.393 29.762 -0.223 0.000 1.382 66 H HN 0.243 nan 8.280 nan 0.000 0.577 67 G N 1.150 109.898 108.800 -0.085 0.000 2.179 67 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 67 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 67 G C -0.026 174.717 174.900 -0.262 0.000 1.010 67 G CA 0.542 45.548 45.100 -0.158 0.000 0.736 67 G HN 0.467 nan 8.290 nan 0.000 0.513 68 D N -0.107 120.060 120.400 -0.388 0.000 2.304 68 D HA 0.567 5.208 4.640 0.001 0.000 0.247 68 D C 1.580 177.405 176.300 -0.792 0.000 1.089 68 D CA 0.574 54.306 54.000 -0.446 0.000 0.910 68 D CB 0.998 41.595 40.800 -0.338 0.000 1.199 68 D HN 0.326 nan 8.370 nan 0.000 0.426 69 T N -0.200 114.094 114.554 -0.434 0.000 3.170 69 T HA 0.181 4.531 4.350 0.001 0.000 0.288 69 T C 0.257 175.028 174.700 0.118 0.000 0.992 69 T CA -0.715 61.141 62.100 -0.407 0.000 0.909 69 T CB -0.181 68.495 68.868 -0.320 0.000 1.133 69 T HN 0.242 nan 8.240 nan 0.000 0.530 70 N N 1.014 119.911 118.700 0.329 0.000 2.400 70 N HA 0.403 5.144 4.740 0.001 0.000 0.288 70 N C 0.664 176.451 175.510 0.461 0.000 1.024 70 N CA -0.501 52.742 53.050 0.322 0.000 0.894 70 N CB 1.648 40.242 38.487 0.178 0.000 1.173 70 N HN 0.133 nan 8.380 nan 0.000 0.487 71 I N 2.837 123.563 120.570 0.259 0.000 2.567 71 I HA -0.169 4.001 4.170 0.001 0.000 0.257 71 I C 2.489 178.609 176.117 0.006 0.000 1.184 71 I CA 0.556 61.891 61.300 0.058 0.000 1.451 71 I CB -0.035 38.053 38.000 0.146 0.000 1.089 71 I HN 0.593 nan 8.210 nan 0.000 0.441 72 R N 0.599 121.133 120.500 0.058 0.000 2.139 72 R HA -0.272 4.068 4.340 0.001 0.000 0.243 72 R C 2.274 178.606 176.300 0.053 0.000 1.145 72 R CA 1.942 58.053 56.100 0.018 0.000 0.976 72 R CB -0.391 29.929 30.300 0.032 0.000 0.866 72 R HN 0.370 nan 8.270 nan 0.000 0.449 73 F N 0.690 120.630 119.950 -0.017 0.000 2.163 73 F HA -0.035 4.493 4.527 0.001 0.000 0.297 73 F C 1.702 177.461 175.800 -0.068 0.000 1.094 73 F CA 1.114 59.126 58.000 0.020 0.000 1.290 73 F CB -0.130 38.950 39.000 0.133 0.000 1.017 73 F HN -0.052 nan 8.300 nan 0.000 0.483 74 L N 0.050 121.144 121.223 -0.214 0.000 2.046 74 L HA -0.234 4.107 4.340 0.001 0.000 0.208 74 L C 2.462 179.145 176.870 -0.311 0.000 1.077 74 L CA 1.211 55.831 54.840 -0.366 0.000 0.747 74 L CB -0.841 40.904 42.059 -0.523 0.000 0.896 74 L HN 0.237 nan 8.230 nan 0.000 0.432 75 L N -0.770 120.285 121.223 -0.280 0.000 2.141 75 L HA -0.213 4.128 4.340 0.001 0.000 0.209 75 L C 2.612 179.326 176.870 -0.259 0.000 1.094 75 L CA 1.144 55.796 54.840 -0.313 0.000 0.763 75 L CB -0.474 41.452 42.059 -0.222 0.000 0.908 75 L HN 0.359 nan 8.230 nan 0.000 0.437 76 Q N -0.821 118.841 119.800 -0.230 0.000 2.291 76 Q HA -0.177 4.164 4.340 0.001 0.000 0.205 76 Q C 0.929 176.673 176.000 -0.426 0.000 0.970 76 Q CA 1.076 56.715 55.803 -0.273 0.000 0.876 76 Q CB -0.005 28.590 28.738 -0.238 0.000 0.935 76 Q HN 0.579 nan 8.270 nan 0.000 0.455 77 H N -0.469 118.364 119.070 -0.395 0.000 2.568 77 H HA 0.273 4.829 4.556 0.001 0.000 0.302 77 H C -0.254 174.923 175.328 -0.251 0.000 1.065 77 H CA -0.115 55.722 56.048 -0.351 0.000 1.140 77 H CB 0.200 29.671 29.762 -0.485 0.000 1.474 77 H HN 0.079 nan 8.280 nan 0.000 0.545 78 R N -0.130 120.257 120.500 -0.189 0.000 3.863 78 R HA -0.199 4.142 4.340 0.001 0.000 0.313 78 R C -0.353 175.860 176.300 -0.144 0.000 1.202 78 R CA 0.525 56.546 56.100 -0.131 0.000 0.852 78 R CB -1.562 28.713 30.300 -0.041 0.000 1.292 78 R HN 0.301 nan 8.270 nan 0.000 0.519 79 N N 0.476 119.024 118.700 -0.254 0.000 2.419 79 N HA 0.116 4.856 4.740 0.001 0.000 0.277 79 N C 0.020 175.347 175.510 -0.306 0.000 1.006 79 N CA -0.228 52.722 53.050 -0.166 0.000 0.923 79 N CB 0.740 39.149 38.487 -0.130 0.000 1.140 79 N HN 0.197 nan 8.380 nan 0.000 0.488 80 H N 3.960 123.028 119.070 -0.002 0.000 2.674 80 H HA 0.236 4.793 4.556 0.001 0.000 0.274 80 H C 1.389 176.748 175.328 0.052 0.000 1.121 80 H CA -0.125 55.937 56.048 0.022 0.000 1.132 80 H CB 1.063 30.824 29.762 -0.002 0.000 1.606 80 H HN 0.526 nan 8.280 nan 0.000 0.558 81 I N -0.306 120.336 120.570 0.120 0.000 2.248 81 I HA -0.286 3.884 4.170 0.001 0.000 0.248 81 I C 1.270 177.407 176.117 0.034 0.000 1.107 81 I CA 1.869 63.175 61.300 0.011 0.000 1.373 81 I CB -0.057 37.910 38.000 -0.055 0.000 1.055 81 I HN 0.296 nan 8.210 nan 0.000 0.418 82 W N 0.326 121.723 121.300 0.162 0.000 3.220 82 W HA 0.076 4.736 4.660 0.001 0.000 0.328 82 W C 1.700 178.459 176.519 0.400 0.000 1.205 82 W CA -0.450 57.105 57.345 0.350 0.000 1.773 82 W CB -0.164 29.415 29.460 0.199 0.000 1.086 82 W HN 0.012 nan 8.180 nan 0.000 0.622 83 D N 1.121 121.787 120.400 0.444 0.000 2.127 83 D HA -0.248 4.392 4.640 0.001 0.000 0.190 83 D C 1.661 178.174 176.300 0.356 0.000 1.000 83 D CA 1.872 56.103 54.000 0.385 0.000 0.839 83 D CB -0.342 40.631 40.800 0.287 0.000 0.955 83 D HN 0.299 nan 8.370 nan 0.000 0.446 84 E N -0.699 119.644 120.200 0.240 0.000 2.209 84 E HA -0.197 4.154 4.350 0.001 0.000 0.196 84 E C 2.122 178.844 176.600 0.203 0.000 0.993 84 E CA 0.844 57.370 56.400 0.210 0.000 0.819 84 E CB -0.271 29.423 29.700 -0.010 0.000 0.745 84 E HN 0.507 nan 8.360 nan 0.000 0.477 85 W N 0.842 122.337 121.300 0.325 0.000 2.418 85 W HA 0.017 4.677 4.660 0.001 0.000 0.292 85 W C 2.610 179.284 176.519 0.259 0.000 1.213 85 W CA 0.715 58.241 57.345 0.302 0.000 1.283 85 W CB -0.286 29.393 29.460 0.365 0.000 1.119 85 W HN 0.052 nan 8.180 nan 0.000 0.542 86 A N -0.011 123.109 122.820 0.499 0.000 1.873 86 A HA -0.185 4.136 4.320 0.001 0.000 0.215 86 A C 1.811 179.424 177.584 0.048 0.000 1.186 86 A CA 1.413 53.670 52.037 0.367 0.000 0.616 86 A CB -1.295 18.020 19.000 0.526 0.000 0.823 86 A HN 0.312 nan 8.150 nan 0.000 0.442 87 F N 0.813 120.557 119.950 -0.343 0.000 2.095 87 F HA -0.184 4.344 4.527 0.001 0.000 0.298 87 F C 2.178 177.776 175.800 -0.337 0.000 1.104 87 F CA 2.223 59.790 58.000 -0.722 0.000 1.232 87 F CB -0.298 38.409 39.000 -0.488 0.000 0.987 87 F HN 0.421 nan 8.300 nan 0.000 0.475 88 E N 0.009 120.200 120.200 -0.016 0.000 2.130 88 E HA -0.314 4.037 4.350 0.001 0.000 0.196 88 E C 2.133 178.708 176.600 -0.042 0.000 0.998 88 E CA 1.523 57.953 56.400 0.049 0.000 0.806 88 E CB -0.117 29.762 29.700 0.297 0.000 0.738 88 E HN 0.329 nan 8.360 nan 0.000 0.459 89 K N 0.138 120.563 120.400 0.041 0.000 2.155 89 K HA -0.122 4.198 4.320 0.001 0.000 0.203 89 K C 1.755 178.440 176.600 0.143 0.000 1.052 89 K CA 1.190 57.551 56.287 0.124 0.000 0.948 89 K CB -0.347 32.281 32.500 0.214 0.000 0.728 89 K HN 0.374 nan 8.250 nan 0.000 0.448 90 W N 0.108 121.233 121.300 -0.293 0.000 2.355 90 W HA -0.190 4.470 4.660 0.001 0.000 0.309 90 W C 1.125 177.312 176.519 -0.555 0.000 1.206 90 W CA 0.979 58.008 57.345 -0.526 0.000 1.284 90 W CB -0.013 28.982 29.460 -0.774 0.000 1.145 90 W HN -0.167 nan 8.180 nan 0.000 0.502 91 V N 2.323 121.701 119.914 -0.893 0.000 2.759 91 V HA -0.272 3.849 4.120 0.001 0.000 0.256 91 V C 1.965 177.823 176.094 -0.394 0.000 1.080 91 V CA 2.336 64.001 62.300 -1.059 0.000 1.101 91 V CB -0.808 30.272 31.823 -1.238 0.000 0.698 91 V HN 0.245 nan 8.190 nan 0.000 0.477 92 K N 1.082 121.363 120.400 -0.198 0.000 2.417 92 K HA 0.139 4.459 4.320 0.001 0.000 0.196 92 K C 0.555 177.148 176.600 -0.011 0.000 1.023 92 K CA 0.439 56.693 56.287 -0.054 0.000 1.122 92 K CB 0.078 32.584 32.500 0.009 0.000 0.850 92 K HN 0.534 nan 8.250 nan 0.000 0.521 93 S N -1.043 114.637 115.700 -0.032 0.000 2.811 93 S HA 0.328 4.799 4.470 0.001 0.000 0.311 93 S C -0.103 174.488 174.600 -0.015 0.000 1.152 93 S CA -0.748 57.482 58.200 0.049 0.000 0.864 93 S CB 1.113 64.447 63.200 0.223 0.000 1.226 93 S HN -0.018 nan 8.310 nan 0.000 0.541 94 D N 0.719 121.163 120.400 0.074 0.000 2.182 94 D HA -0.068 4.573 4.640 0.001 0.000 0.201 94 D C 1.441 177.688 176.300 -0.088 0.000 0.986 94 D CA 1.256 55.285 54.000 0.048 0.000 0.847 94 D CB -0.008 40.869 40.800 0.129 0.000 0.942 94 D HN 0.670 nan 8.370 nan 0.000 0.467 95 E N -0.570 119.600 120.200 -0.050 0.000 2.435 95 E HA -0.107 4.243 4.350 0.001 0.000 0.195 95 E C -0.110 175.998 176.600 -0.819 0.000 1.029 95 E CA -0.176 56.085 56.400 -0.231 0.000 0.865 95 E CB 0.126 30.052 29.700 0.378 0.000 0.833 95 E HN 0.276 nan 8.360 nan 0.000 0.510 96 Y N 1.826 121.463 120.300 -1.105 0.000 2.730 96 Y HA 0.005 4.556 4.550 0.001 0.000 0.357 96 Y C -1.058 174.406 175.900 -0.727 0.000 1.167 96 Y CA 0.265 57.618 58.100 -1.244 0.000 1.579 96 Y CB -0.663 36.980 38.460 -1.363 0.000 1.262 96 Y HN -0.047 nan 8.280 nan 0.000 0.510 97 H N 3.812 122.512 119.070 -0.617 0.000 2.595 97 H HA 0.680 5.237 4.556 0.001 0.000 0.313 97 H C 0.420 175.334 175.328 -0.689 0.000 1.023 97 H CA -0.252 55.501 56.048 -0.490 0.000 1.218 97 H CB 1.061 30.696 29.762 -0.211 0.000 1.403 97 H HN 0.821 nan 8.280 nan 0.000 0.477 98 G N 2.805 111.123 108.800 -0.804 0.000 2.428 98 G HA2 0.268 4.228 3.960 0.001 0.000 0.304 98 G HA3 0.268 4.228 3.960 0.001 0.000 0.304 98 G C -2.719 171.958 174.900 -0.371 0.000 1.303 98 G CA -1.126 43.589 45.100 -0.641 0.000 0.825 98 G HN 0.339 nan 8.290 nan 0.000 0.484 99 P HA 0.245 nan 4.420 nan 0.000 0.272 99 P C -0.665 176.727 177.300 0.153 0.000 1.254 99 P CA -0.362 62.779 63.100 0.068 0.000 0.795 99 P CB 0.214 31.998 31.700 0.139 0.000 1.022 100 D N 0.080 120.597 120.400 0.195 0.000 2.531 100 D HA -0.012 4.629 4.640 0.001 0.000 0.239 100 D C 0.059 176.605 176.300 0.410 0.000 1.144 100 D CA 0.306 54.449 54.000 0.238 0.000 0.869 100 D CB 0.230 41.141 40.800 0.184 0.000 1.160 100 D HN 0.212 nan 8.370 nan 0.000 0.484 101 M N 0.821 120.634 119.600 0.355 0.000 2.346 101 M HA 0.072 4.553 4.480 0.001 0.000 0.417 101 M C -0.660 175.883 176.300 0.406 0.000 1.015 101 M CA -0.092 55.465 55.300 0.428 0.000 0.968 101 M CB 0.880 33.614 32.600 0.224 0.000 1.859 101 M HN 0.274 nan 8.290 nan 0.000 0.623 102 T N 0.240 114.975 114.554 0.302 0.000 2.904 102 T HA 0.186 4.537 4.350 0.001 0.000 0.290 102 T C 0.505 175.373 174.700 0.280 0.000 1.018 102 T CA -0.155 62.124 62.100 0.300 0.000 1.075 102 T CB 1.121 70.084 68.868 0.158 0.000 0.986 102 T HN 0.340 nan 8.240 nan 0.000 0.523 103 D N -0.234 120.293 120.400 0.211 0.000 3.028 103 D HA -0.188 4.453 4.640 0.001 0.000 0.207 103 D C 0.975 177.296 176.300 0.035 0.000 1.100 103 D CA 0.908 54.936 54.000 0.046 0.000 0.995 103 D CB -0.897 39.921 40.800 0.030 0.000 1.108 103 D HN 0.634 nan 8.370 nan 0.000 0.421 104 F N -0.414 119.593 119.950 0.095 0.000 2.115 104 F HA -0.075 4.452 4.527 0.001 0.000 0.300 104 F C 2.297 178.005 175.800 -0.154 0.000 1.092 104 F CA 1.843 59.916 58.000 0.121 0.000 1.245 104 F CB -1.417 37.583 39.000 0.000 0.000 0.995 104 F HN -0.018 nan 8.300 nan 0.000 0.481 105 G N -0.698 107.642 108.800 -0.767 0.000 2.394 105 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 105 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 105 G C 1.703 176.462 174.900 -0.234 0.000 1.165 105 G CA 0.870 45.639 45.100 -0.551 0.000 0.784 105 G HN 0.620 nan 8.290 nan 0.000 0.535 106 H N 0.713 119.620 119.070 -0.272 0.000 2.326 106 H HA 0.067 4.623 4.556 0.001 0.000 0.301 106 H C 2.809 178.082 175.328 -0.092 0.000 1.081 106 H CA 0.982 56.936 56.048 -0.157 0.000 1.334 106 H CB 0.140 29.813 29.762 -0.148 0.000 1.385 106 H HN 0.228 nan 8.280 nan 0.000 0.504 107 R N 0.151 120.551 120.500 -0.167 0.000 2.091 107 R HA -0.101 4.239 4.340 0.001 0.000 0.238 107 R C 2.697 178.970 176.300 -0.046 0.000 1.136 107 R CA 1.358 57.353 56.100 -0.176 0.000 0.959 107 R CB -0.204 29.981 30.300 -0.190 0.000 0.856 107 R HN 0.190 nan 8.270 nan 0.000 0.437 108 S N 1.016 116.763 115.700 0.078 0.000 2.392 108 S HA -0.238 4.233 4.470 0.001 0.000 0.232 108 S C 1.829 176.445 174.600 0.026 0.000 1.041 108 S CA 1.348 59.620 58.200 0.120 0.000 1.026 108 S CB -0.160 63.103 63.200 0.105 0.000 0.845 108 S HN 0.380 nan 8.310 nan 0.000 0.465 109 Q N 0.228 119.980 119.800 -0.080 0.000 2.045 109 Q HA -0.102 4.239 4.340 0.001 0.000 0.206 109 Q C 0.776 176.728 176.000 -0.081 0.000 0.991 109 Q CA 1.303 57.053 55.803 -0.089 0.000 0.851 109 Q CB -0.058 28.576 28.738 -0.173 0.000 0.911 109 Q HN 0.214 nan 8.270 nan 0.000 0.418 110 K N 0.560 120.876 120.400 -0.140 0.000 3.135 110 K HA 0.177 4.498 4.320 0.001 0.000 0.210 110 K C -1.178 175.382 176.600 -0.065 0.000 1.176 110 K CA 0.217 56.448 56.287 -0.093 0.000 1.064 110 K CB 0.570 32.999 32.500 -0.120 0.000 1.009 110 K HN 0.270 nan 8.250 nan 0.000 0.472 111 D N 2.075 122.469 120.400 -0.010 0.000 2.424 111 D HA 0.125 4.766 4.640 0.001 0.000 0.244 111 D C -1.366 174.962 176.300 0.047 0.000 1.134 111 D CA -1.251 52.784 54.000 0.059 0.000 0.881 111 D CB -0.079 40.826 40.800 0.174 0.000 1.191 111 D HN 0.001 nan 8.370 nan 0.000 0.445 112 P HA 0.015 nan 4.420 nan 0.000 0.321 112 P C 0.898 178.260 177.300 0.104 0.000 1.338 112 P CA 0.255 63.391 63.100 0.060 0.000 0.764 112 P CB 0.210 31.932 31.700 0.036 0.000 1.641 113 E N -1.112 119.145 120.200 0.096 0.000 2.233 113 E HA -0.257 4.093 4.350 0.001 0.000 0.199 113 E C 1.843 178.512 176.600 0.115 0.000 1.004 113 E CA 1.191 57.642 56.400 0.084 0.000 0.819 113 E CB -1.675 28.070 29.700 0.077 0.000 0.738 113 E HN 0.294 nan 8.360 nan 0.000 0.478 114 F N 1.716 121.671 119.950 0.008 0.000 2.079 114 F HA -0.362 4.165 4.527 0.001 0.000 0.296 114 F C 2.403 178.228 175.800 0.042 0.000 1.084 114 F CA 2.062 60.086 58.000 0.041 0.000 1.236 114 F CB -0.912 38.112 39.000 0.039 0.000 0.984 114 F HN 0.146 nan 8.300 nan 0.000 0.488 115 A N -0.274 122.581 122.820 0.058 0.000 1.917 115 A HA -0.130 4.191 4.320 0.001 0.000 0.219 115 A C 2.371 179.679 177.584 -0.461 0.000 1.182 115 A CA 2.255 54.175 52.037 -0.194 0.000 0.633 115 A CB -1.542 17.325 19.000 -0.221 0.000 0.819 115 A HN 0.521 nan 8.150 nan 0.000 0.448 116 A N -1.025 121.635 122.820 -0.267 0.000 2.067 116 A HA 0.216 4.536 4.320 0.001 0.000 0.217 116 A C 2.142 179.655 177.584 -0.117 0.000 1.156 116 A CA 1.275 53.188 52.037 -0.206 0.000 0.683 116 A CB -0.550 18.385 19.000 -0.108 0.000 0.808 116 A HN 0.323 nan 8.150 nan 0.000 0.455 117 V N -1.137 118.709 119.914 -0.113 0.000 2.244 117 V HA -0.267 3.854 4.120 0.001 0.000 0.244 117 V C 2.307 178.327 176.094 -0.123 0.000 1.042 117 V CA 2.092 64.334 62.300 -0.097 0.000 1.006 117 V CB -1.099 30.669 31.823 -0.093 0.000 0.641 117 V HN 0.710 nan 8.190 nan 0.000 0.446 118 Y N 1.618 121.684 120.300 -0.390 0.000 2.081 118 Y HA -0.323 4.228 4.550 0.001 0.000 0.280 118 Y C 2.620 178.470 175.900 -0.083 0.000 1.163 118 Y CA 2.327 60.256 58.100 -0.286 0.000 1.135 118 Y CB -0.741 37.565 38.460 -0.257 0.000 0.970 118 Y HN 0.452 nan 8.280 nan 0.000 0.498 119 H N -0.883 117.955 119.070 -0.387 0.000 2.521 119 H HA 0.014 4.570 4.556 0.001 0.000 0.286 119 H C 1.967 177.117 175.328 -0.296 0.000 1.034 119 H CA 1.426 57.202 56.048 -0.453 0.000 1.278 119 H CB -0.157 29.463 29.762 -0.237 0.000 1.386 119 H HN 0.416 nan 8.280 nan 0.000 0.567 120 E N 0.315 120.476 120.200 -0.066 0.000 2.216 120 E HA -0.036 4.314 4.350 0.001 0.000 0.192 120 E C 1.832 178.434 176.600 0.004 0.000 0.973 120 E CA 0.292 56.675 56.400 -0.028 0.000 0.851 120 E CB 0.277 29.976 29.700 -0.003 0.000 0.804 120 E HN 0.196 nan 8.360 nan 0.000 0.477 121 E N 0.097 120.308 120.200 0.018 0.000 2.085 121 E HA -0.209 4.142 4.350 0.001 0.000 0.194 121 E C 1.886 178.600 176.600 0.190 0.000 0.994 121 E CA 1.262 57.767 56.400 0.175 0.000 0.801 121 E CB -0.289 29.571 29.700 0.268 0.000 0.743 121 E HN 0.294 nan 8.360 nan 0.000 0.453 122 M N 0.808 120.289 119.600 -0.198 0.000 2.086 122 M HA -0.074 4.406 4.480 0.001 0.000 0.261 122 M C 2.048 178.333 176.300 -0.026 0.000 1.067 122 M CA 1.972 57.069 55.300 -0.338 0.000 1.116 122 M CB -0.534 31.554 32.600 -0.853 0.000 1.348 122 M HN 0.028 nan 8.290 nan 0.000 0.407 123 A N -0.185 122.596 122.820 -0.065 0.000 2.070 123 A HA -0.128 4.193 4.320 0.001 0.000 0.220 123 A C 2.067 179.693 177.584 0.069 0.000 1.159 123 A CA 1.360 53.400 52.037 0.005 0.000 0.656 123 A CB -0.618 18.369 19.000 -0.021 0.000 0.800 123 A HN 0.457 nan 8.150 nan 0.000 0.453 124 K N -0.864 119.607 120.400 0.119 0.000 1.980 124 K HA -0.057 4.264 4.320 0.001 0.000 0.208 124 K C 1.737 178.416 176.600 0.131 0.000 1.043 124 K CA 1.317 57.680 56.287 0.127 0.000 0.938 124 K CB -0.973 31.641 32.500 0.189 0.000 0.724 124 K HN 0.509 nan 8.250 nan 0.000 0.438 125 F N 3.140 123.153 119.950 0.106 0.000 2.087 125 F HA -0.293 4.234 4.527 0.001 0.000 0.299 125 F C 1.592 177.446 175.800 0.089 0.000 1.100 125 F CA 1.968 60.005 58.000 0.060 0.000 1.226 125 F CB -0.276 38.845 39.000 0.202 0.000 0.983 125 F HN 0.087 nan 8.300 nan 0.000 0.479 126 D N 0.066 120.526 120.400 0.100 0.000 2.117 126 D HA -0.194 4.447 4.640 0.001 0.000 0.197 126 D C 1.866 178.122 176.300 -0.072 0.000 0.987 126 D CA 1.730 55.721 54.000 -0.016 0.000 0.829 126 D CB -0.622 40.265 40.800 0.145 0.000 0.961 126 D HN 0.512 nan 8.370 nan 0.000 0.460 127 D N -0.318 120.077 120.400 -0.009 0.000 2.178 127 D HA -0.096 4.544 4.640 0.001 0.000 0.201 127 D C 1.966 178.286 176.300 0.033 0.000 0.980 127 D CA 0.773 54.803 54.000 0.048 0.000 0.842 127 D CB 0.270 41.120 40.800 0.084 0.000 0.948 127 D HN -0.077 nan 8.370 nan 0.000 0.472 128 R N -0.093 120.348 120.500 -0.098 0.000 2.075 128 R HA -0.045 4.295 4.340 0.001 0.000 0.232 128 R C 2.301 178.555 176.300 -0.077 0.000 1.126 128 R CA 0.668 56.659 56.100 -0.182 0.000 0.963 128 R CB -0.535 29.443 30.300 -0.536 0.000 0.858 128 R HN 0.214 nan 8.270 nan 0.000 0.435 129 V N 1.544 121.373 119.914 -0.143 0.000 2.407 129 V HA -0.233 3.888 4.120 0.001 0.000 0.248 129 V C 2.373 178.387 176.094 -0.133 0.000 1.055 129 V CA 1.265 63.484 62.300 -0.135 0.000 1.049 129 V CB -0.373 31.257 31.823 -0.322 0.000 0.662 129 V HN 0.207 nan 8.190 nan 0.000 0.455 130 L N -0.500 120.594 121.223 -0.215 0.000 2.056 130 L HA -0.133 4.207 4.340 0.001 0.000 0.207 130 L C 2.226 178.824 176.870 -0.453 0.000 1.078 130 L CA 2.197 56.812 54.840 -0.376 0.000 0.749 130 L CB -1.367 40.341 42.059 -0.585 0.000 0.901 130 L HN 0.499 nan 8.230 nan 0.000 0.433 131 H N -2.945 116.099 119.070 -0.043 0.000 2.681 131 H HA 0.109 4.666 4.556 0.001 0.000 0.268 131 H C 0.233 175.548 175.328 -0.022 0.000 0.967 131 H CA -0.109 55.918 56.048 -0.034 0.000 1.233 131 H CB 0.586 30.320 29.762 -0.046 0.000 1.445 131 H HN 0.062 nan 8.280 nan 0.000 0.494 132 D N 0.833 121.273 120.400 0.066 0.000 2.456 132 D HA 0.012 4.652 4.640 0.001 0.000 0.219 132 D C 0.225 176.579 176.300 0.090 0.000 1.126 132 D CA -0.185 53.854 54.000 0.065 0.000 0.890 132 D CB 0.486 41.300 40.800 0.023 0.000 1.025 132 D HN 0.073 nan 8.370 nan 0.000 0.511 133 D N 2.518 122.955 120.400 0.062 0.000 2.200 133 D HA -0.248 4.393 4.640 0.001 0.000 0.192 133 D C 1.690 178.026 176.300 0.060 0.000 1.008 133 D CA 2.044 56.074 54.000 0.050 0.000 0.872 133 D CB 0.249 41.072 40.800 0.038 0.000 0.923 133 D HN 0.541 nan 8.370 nan 0.000 0.447 134 A N -1.101 121.770 122.820 0.085 0.000 2.067 134 A HA -0.013 4.307 4.320 0.001 0.000 0.217 134 A C 1.844 179.500 177.584 0.121 0.000 1.156 134 A CA 0.375 52.462 52.037 0.082 0.000 0.683 134 A CB -0.535 18.519 19.000 0.090 0.000 0.808 134 A HN 0.264 nan 8.150 nan 0.000 0.455 135 F N 0.940 120.888 119.950 -0.003 0.000 2.128 135 F HA 0.066 4.594 4.527 0.001 0.000 0.295 135 F C 2.543 178.337 175.800 -0.010 0.000 1.100 135 F CA 0.846 58.857 58.000 0.017 0.000 1.260 135 F CB -0.574 38.384 39.000 -0.070 0.000 1.009 135 F HN 0.238 nan 8.300 nan 0.000 0.476 136 A N 0.484 123.327 122.820 0.039 0.000 1.892 136 A HA -0.175 4.145 4.320 0.001 0.000 0.218 136 A C 2.370 179.910 177.584 -0.074 0.000 1.188 136 A CA 2.103 54.107 52.037 -0.055 0.000 0.631 136 A CB -1.638 17.358 19.000 -0.007 0.000 0.822 136 A HN 0.474 nan 8.150 nan 0.000 0.447 137 A N -1.266 121.523 122.820 -0.051 0.000 2.125 137 A HA -0.096 4.224 4.320 0.001 0.000 0.219 137 A C 2.058 179.565 177.584 -0.129 0.000 1.156 137 A CA 1.960 53.959 52.037 -0.063 0.000 0.671 137 A CB -0.266 18.711 19.000 -0.039 0.000 0.794 137 A HN 0.596 nan 8.150 nan 0.000 0.459 138 K N -2.724 117.537 120.400 -0.233 0.000 2.306 138 K HA 0.132 4.452 4.320 0.001 0.000 0.200 138 K C 0.803 177.061 176.600 -0.569 0.000 1.083 138 K CA 0.429 56.457 56.287 -0.433 0.000 0.959 138 K CB 0.240 32.412 32.500 -0.545 0.000 0.994 138 K HN 0.435 nan 8.250 nan 0.000 0.492 139 Y N -1.118 118.976 120.300 -0.343 0.000 2.445 139 Y HA 0.308 4.859 4.550 0.001 0.000 0.247 139 Y C 1.687 177.569 175.900 -0.030 0.000 1.129 139 Y CA 0.081 58.057 58.100 -0.205 0.000 1.251 139 Y CB 1.115 39.334 38.460 -0.401 0.000 1.176 139 Y HN 0.142 nan 8.280 nan 0.000 0.522 140 G N -0.976 107.819 108.800 -0.009 0.000 2.939 140 G HA2 -0.080 3.881 3.960 0.001 0.000 0.210 140 G HA3 -0.080 3.881 3.960 0.001 0.000 0.210 140 G C -0.162 174.811 174.900 0.122 0.000 1.160 140 G CA 0.083 45.228 45.100 0.075 0.000 0.770 140 G HN 0.095 nan 8.290 nan 0.000 0.543 141 D N 0.515 120.956 120.400 0.068 0.000 2.317 141 D HA 0.288 4.929 4.640 0.001 0.000 0.234 141 D C 1.415 177.755 176.300 0.067 0.000 1.112 141 D CA -0.480 53.556 54.000 0.060 0.000 0.840 141 D CB 1.430 42.228 40.800 -0.003 0.000 1.078 141 D HN 0.018 nan 8.370 nan 0.000 0.486 142 L N 3.049 124.323 121.223 0.084 0.000 2.341 142 L HA 0.227 4.567 4.340 0.001 0.000 0.214 142 L C 1.871 178.709 176.870 -0.052 0.000 1.115 142 L CA 0.514 55.390 54.840 0.061 0.000 0.820 142 L CB -0.426 41.677 42.059 0.073 0.000 0.944 142 L HN 0.730 nan 8.230 nan 0.000 0.452 143 G N 0.059 108.791 108.800 -0.112 0.000 3.299 143 G HA2 -0.241 3.719 3.960 0.001 0.000 0.251 143 G HA3 -0.241 3.719 3.960 0.001 0.000 0.251 143 G C -0.381 174.367 174.900 -0.254 0.000 1.741 143 G CA -0.514 44.490 45.100 -0.160 0.000 1.151 143 G HN -0.055 nan 8.290 nan 0.000 0.561 144 L N 2.375 123.430 121.223 -0.280 0.000 2.356 144 L HA 0.675 5.015 4.340 0.001 0.000 0.282 144 L C 0.554 177.180 176.870 -0.406 0.000 1.132 144 L CA -0.271 54.353 54.840 -0.360 0.000 0.923 144 L CB 0.029 41.876 42.059 -0.353 0.000 1.278 144 L HN 0.522 nan 8.230 nan 0.000 0.436 145 V N 1.617 121.240 119.914 -0.485 0.000 3.182 145 V HA 0.292 4.413 4.120 0.001 0.000 0.308 145 V C 0.785 176.445 176.094 -0.724 0.000 1.240 145 V CA -0.814 61.097 62.300 -0.649 0.000 1.063 145 V CB 1.563 32.950 31.823 -0.727 0.000 1.076 145 V HN 0.381 nan 8.190 nan 0.000 0.446 146 Y N 1.816 121.620 120.300 -0.827 0.000 2.181 146 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 146 Y C 2.391 177.605 175.900 -1.143 0.000 1.179 146 Y CA 2.306 59.685 58.100 -1.202 0.000 1.179 146 Y CB -0.896 36.303 38.460 -2.102 0.000 0.973 146 Y HN 0.829 nan 8.280 nan 0.000 0.519 147 G N -1.111 107.205 108.800 -0.807 0.000 2.422 147 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 147 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 147 G C 1.788 176.520 174.900 -0.280 0.000 1.146 147 G CA 1.380 46.175 45.100 -0.508 0.000 0.769 147 G HN 0.511 nan 8.290 nan 0.000 0.547 148 S N -0.132 115.382 115.700 -0.311 0.000 2.425 148 S HA 0.005 4.476 4.470 0.001 0.000 0.225 148 S C 2.136 176.707 174.600 -0.047 0.000 1.024 148 S CA 0.965 59.065 58.200 -0.166 0.000 0.951 148 S CB -0.207 62.856 63.200 -0.228 0.000 0.796 148 S HN 0.440 nan 8.310 nan 0.000 0.498 149 Q N 0.101 119.861 119.800 -0.066 0.000 2.084 149 Q HA -0.030 4.311 4.340 0.001 0.000 0.202 149 Q C 1.713 178.020 176.000 0.512 0.000 0.978 149 Q CA 1.720 57.642 55.803 0.199 0.000 0.844 149 Q CB -0.195 28.647 28.738 0.172 0.000 0.898 149 Q HN 0.647 nan 8.270 nan 0.000 0.426 150 W N 0.303 121.702 121.300 0.165 0.000 2.441 150 W HA 0.031 4.691 4.660 0.001 0.000 0.302 150 W C 1.546 178.145 176.519 0.133 0.000 1.191 150 W CA 0.669 58.122 57.345 0.179 0.000 1.327 150 W CB -0.183 29.392 29.460 0.192 0.000 1.128 150 W HN 0.054 nan 8.180 nan 0.000 0.522 151 R N -0.621 120.056 120.500 0.295 0.000 2.472 151 R HA 0.438 4.779 4.340 0.001 0.000 0.279 151 R C 0.217 176.577 176.300 0.100 0.000 0.953 151 R CA 0.476 56.665 56.100 0.149 0.000 1.088 151 R CB 0.508 30.828 30.300 0.034 0.000 1.197 151 R HN -0.073 nan 8.270 nan 0.000 0.536 152 A N 0.419 123.331 122.820 0.154 0.000 3.367 152 A HA 0.042 4.363 4.320 0.001 0.000 0.208 152 A C -1.202 176.542 177.584 0.266 0.000 1.043 152 A CA -0.639 51.490 52.037 0.155 0.000 1.079 152 A CB -0.154 18.899 19.000 0.088 0.000 1.314 152 A HN 0.365 nan 8.150 nan 0.000 0.668 153 W N 2.807 124.164 121.300 0.096 0.000 2.397 153 W HA 0.239 4.900 4.660 0.001 0.000 0.327 153 W C -0.921 175.694 176.519 0.161 0.000 1.421 153 W CA 0.881 58.282 57.345 0.094 0.000 1.288 153 W CB 0.196 29.695 29.460 0.065 0.000 1.312 153 W HN 0.546 nan 8.180 nan 0.000 0.559 154 H N 3.583 122.549 119.070 -0.173 0.000 2.819 154 H HA 0.109 4.666 4.556 0.001 0.000 0.303 154 H C 0.925 176.266 175.328 0.022 0.000 1.058 154 H CA 0.172 56.173 56.048 -0.078 0.000 1.471 154 H CB 0.542 30.208 29.762 -0.160 0.000 1.480 154 H HN 0.197 nan 8.280 nan 0.000 0.517 155 T N -0.863 113.800 114.554 0.182 0.000 2.824 155 T HA 0.150 4.500 4.350 0.001 0.000 0.277 155 T C 1.594 176.351 174.700 0.095 0.000 0.975 155 T CA -0.256 61.947 62.100 0.171 0.000 0.966 155 T CB 0.816 69.766 68.868 0.136 0.000 1.054 155 T HN 0.511 nan 8.240 nan 0.000 0.533 156 S N -0.028 115.723 115.700 0.084 0.000 2.442 156 S HA -0.047 4.424 4.470 0.001 0.000 0.236 156 S C 1.308 175.926 174.600 0.031 0.000 1.007 156 S CA 0.269 58.500 58.200 0.051 0.000 0.965 156 S CB -0.405 62.825 63.200 0.050 0.000 0.773 156 S HN 0.615 nan 8.310 nan 0.000 0.504 157 K N 1.194 121.612 120.400 0.029 0.000 2.469 157 K HA 0.312 4.633 4.320 0.001 0.000 0.201 157 K C 1.212 177.810 176.600 -0.002 0.000 1.028 157 K CA 0.385 56.680 56.287 0.013 0.000 1.170 157 K CB -0.476 32.034 32.500 0.016 0.000 0.874 157 K HN 0.548 nan 8.250 nan 0.000 0.507 158 G N 1.969 110.764 108.800 -0.007 0.000 2.168 158 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 158 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 158 G C 0.067 174.918 174.900 -0.081 0.000 0.997 158 G CA 0.880 45.955 45.100 -0.042 0.000 0.708 158 G HN 0.459 nan 8.290 nan 0.000 0.520 159 D N -1.197 119.169 120.400 -0.056 0.000 2.595 159 D HA 0.773 5.414 4.640 0.001 0.000 0.268 159 D C 0.182 176.434 176.300 -0.080 0.000 1.181 159 D CA 0.160 54.120 54.000 -0.067 0.000 1.085 159 D CB 1.336 42.123 40.800 -0.022 0.000 1.186 159 D HN -0.011 nan 8.370 nan 0.000 0.621 160 T N 0.181 114.711 114.554 -0.039 0.000 2.921 160 T HA 0.529 4.880 4.350 0.001 0.000 0.297 160 T C -0.856 173.888 174.700 0.072 0.000 1.013 160 T CA -0.476 61.628 62.100 0.006 0.000 0.990 160 T CB 0.566 69.382 68.868 -0.087 0.000 1.023 160 T HN 0.201 nan 8.240 nan 0.000 0.447 161 I N 2.736 123.401 120.570 0.158 0.000 2.404 161 I HA 0.328 4.498 4.170 0.001 0.000 0.293 161 I C -0.304 175.893 176.117 0.133 0.000 0.992 161 I CA -0.708 60.667 61.300 0.125 0.000 1.149 161 I CB 1.758 39.828 38.000 0.117 0.000 1.315 161 I HN 0.500 nan 8.210 nan 0.000 0.446 162 D N 5.888 126.333 120.400 0.075 0.000 2.564 162 D HA 0.127 4.767 4.640 0.001 0.000 0.226 162 D C 1.080 177.425 176.300 0.076 0.000 1.149 162 D CA -0.033 54.010 54.000 0.072 0.000 0.994 162 D CB 0.555 41.366 40.800 0.019 0.000 1.029 162 D HN 0.459 nan 8.370 nan 0.000 0.517 163 Q N 1.346 121.199 119.800 0.088 0.000 2.062 163 Q HA -0.208 4.133 4.340 0.001 0.000 0.209 163 Q C 1.861 177.894 176.000 0.055 0.000 0.996 163 Q CA 1.142 56.962 55.803 0.030 0.000 0.859 163 Q CB 0.061 28.799 28.738 0.000 0.000 0.920 163 Q HN 0.534 nan 8.270 nan 0.000 0.415 164 L N 0.034 121.333 121.223 0.127 0.000 2.083 164 L HA -0.137 4.203 4.340 0.001 0.000 0.209 164 L C 2.233 179.230 176.870 0.212 0.000 1.083 164 L CA 1.342 56.285 54.840 0.173 0.000 0.752 164 L CB -0.756 41.483 42.059 0.300 0.000 0.899 164 L HN 0.375 nan 8.230 nan 0.000 0.433 165 G N -0.604 108.325 108.800 0.216 0.000 2.418 165 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 165 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 165 G C 1.107 176.075 174.900 0.114 0.000 1.158 165 G CA 0.783 46.024 45.100 0.236 0.000 0.771 165 G HN 0.352 nan 8.290 nan 0.000 0.545 166 D N 0.294 120.733 120.400 0.064 0.000 2.117 166 D HA -0.072 4.568 4.640 0.001 0.000 0.198 166 D C 2.743 179.041 176.300 -0.003 0.000 0.982 166 D CA 0.606 54.618 54.000 0.020 0.000 0.828 166 D CB -0.440 40.365 40.800 0.010 0.000 0.967 166 D HN 0.200 nan 8.370 nan 0.000 0.464 167 V N 1.389 121.303 119.914 0.001 0.000 2.490 167 V HA -0.182 3.939 4.120 0.001 0.000 0.250 167 V C 2.454 178.486 176.094 -0.104 0.000 1.061 167 V CA 0.932 63.216 62.300 -0.027 0.000 1.064 167 V CB -0.304 31.536 31.823 0.028 0.000 0.670 167 V HN 0.201 nan 8.190 nan 0.000 0.461 168 I N -0.136 120.377 120.570 -0.095 0.000 2.315 168 I HA -0.196 3.975 4.170 0.001 0.000 0.248 168 I C 2.542 178.583 176.117 -0.127 0.000 1.117 168 I CA 1.356 62.561 61.300 -0.159 0.000 1.404 168 I CB -0.242 37.682 38.000 -0.128 0.000 1.071 168 I HN 0.315 nan 8.210 nan 0.000 0.419 169 E N 0.885 121.038 120.200 -0.078 0.000 2.150 169 E HA -0.216 4.135 4.350 0.001 0.000 0.193 169 E C 2.176 178.693 176.600 -0.137 0.000 0.985 169 E CA 1.194 57.538 56.400 -0.093 0.000 0.814 169 E CB 0.022 29.686 29.700 -0.059 0.000 0.752 169 E HN 0.384 nan 8.360 nan 0.000 0.466 170 Q N -0.391 119.342 119.800 -0.111 0.000 2.119 170 Q HA -0.085 4.255 4.340 0.001 0.000 0.201 170 Q C 2.156 178.081 176.000 -0.127 0.000 0.972 170 Q CA 1.184 56.924 55.803 -0.105 0.000 0.847 170 Q CB -0.021 28.703 28.738 -0.024 0.000 0.903 170 Q HN 0.394 nan 8.270 nan 0.000 0.433 171 I N 0.553 121.031 120.570 -0.154 0.000 2.286 171 I HA -0.295 3.875 4.170 0.001 0.000 0.248 171 I C 2.082 178.086 176.117 -0.188 0.000 1.115 171 I CA 1.202 62.392 61.300 -0.183 0.000 1.392 171 I CB -0.149 37.692 38.000 -0.264 0.000 1.065 171 I HN 0.118 nan 8.210 nan 0.000 0.418 172 K N 0.216 120.506 120.400 -0.184 0.000 2.057 172 K HA -0.149 4.171 4.320 0.001 0.000 0.206 172 K C 2.086 178.566 176.600 -0.199 0.000 1.050 172 K CA 2.072 58.253 56.287 -0.176 0.000 0.935 172 K CB -0.239 32.169 32.500 -0.152 0.000 0.715 172 K HN 0.470 nan 8.250 nan 0.000 0.439 173 T N -2.339 112.050 114.554 -0.274 0.000 3.037 173 T HA 0.021 4.372 4.350 0.001 0.000 0.252 173 T C 0.540 175.019 174.700 -0.369 0.000 1.073 173 T CA 0.255 62.126 62.100 -0.383 0.000 1.091 173 T CB 0.170 68.697 68.868 -0.568 0.000 0.935 173 T HN 0.046 nan 8.240 nan 0.000 0.488 174 H N 1.178 120.176 119.070 -0.119 0.000 2.514 174 H HA 0.325 4.882 4.556 0.001 0.000 0.226 174 H C -2.125 173.099 175.328 -0.174 0.000 1.421 174 H CA -2.521 53.456 56.048 -0.118 0.000 1.394 174 H CB 1.015 30.741 29.762 -0.059 0.000 1.701 174 H HN 0.232 nan 8.280 nan 0.000 0.515 175 P HA -0.196 nan 4.420 nan 0.000 0.217 175 P C 0.617 177.744 177.300 -0.289 0.000 1.148 175 P CA 1.311 64.198 63.100 -0.355 0.000 0.828 175 P CB 0.222 31.566 31.700 -0.593 0.000 0.783 176 Y N -0.012 120.256 120.300 -0.053 0.000 2.462 176 Y HA 0.219 4.770 4.550 0.001 0.000 0.293 176 Y C 1.706 177.576 175.900 -0.050 0.000 1.195 176 Y CA -0.876 57.169 58.100 -0.092 0.000 1.276 176 Y CB -1.223 37.191 38.460 -0.076 0.000 1.082 176 Y HN -0.060 nan 8.280 nan 0.000 0.514 177 S N 0.801 116.563 115.700 0.103 0.000 2.573 177 S HA 0.144 4.615 4.470 0.001 0.000 0.277 177 S C 1.118 175.777 174.600 0.098 0.000 1.346 177 S CA -0.332 57.917 58.200 0.082 0.000 1.034 177 S CB 0.637 63.883 63.200 0.076 0.000 0.879 177 S HN 0.528 nan 8.310 nan 0.000 0.528 178 R N 1.639 122.189 120.500 0.084 0.000 2.546 178 R HA 0.276 4.617 4.340 0.001 0.000 0.320 178 R C 0.492 176.833 176.300 0.068 0.000 1.021 178 R CA -0.024 56.136 56.100 0.100 0.000 1.088 178 R CB 0.339 30.688 30.300 0.082 0.000 1.278 178 R HN 0.483 nan 8.270 nan 0.000 0.557 179 R N 0.035 120.569 120.500 0.057 0.000 2.629 179 R HA 0.193 4.534 4.340 0.001 0.000 0.386 179 R C -0.539 175.782 176.300 0.036 0.000 1.071 179 R CA -0.248 55.870 56.100 0.030 0.000 1.104 179 R CB 0.696 31.004 30.300 0.015 0.000 1.370 179 R HN -0.094 nan 8.270 nan 0.000 0.574 180 L N 1.752 123.023 121.223 0.080 0.000 2.480 180 L HA 0.319 4.660 4.340 0.001 0.000 0.243 180 L C -0.388 176.552 176.870 0.116 0.000 1.315 180 L CA 0.309 55.221 54.840 0.121 0.000 1.231 180 L CB -0.492 41.681 42.059 0.190 0.000 1.444 180 L HN 0.163 nan 8.230 nan 0.000 0.409 181 I N -0.124 120.446 120.570 0.000 0.000 2.562 181 I HA 0.487 4.658 4.170 0.001 0.000 0.301 181 I C -0.398 175.589 176.117 -0.217 0.000 1.003 181 I CA -0.840 60.394 61.300 -0.110 0.000 1.127 181 I CB 2.472 40.411 38.000 -0.101 0.000 1.304 181 I HN -0.177 nan 8.210 nan 0.000 0.446 182 V N 3.745 123.382 119.914 -0.461 0.000 2.735 182 V HA 0.498 4.618 4.120 0.001 0.000 0.310 182 V C -0.438 175.411 176.094 -0.409 0.000 1.061 182 V CA -0.449 61.533 62.300 -0.531 0.000 0.913 182 V CB 2.114 33.350 31.823 -0.979 0.000 1.005 182 V HN 0.763 nan 8.190 nan 0.000 0.428 183 S N 2.127 117.729 115.700 -0.163 0.000 2.541 183 S HA 0.745 5.216 4.470 0.001 0.000 0.280 183 S C 0.343 175.174 174.600 0.384 0.000 1.112 183 S CA 0.263 58.496 58.200 0.055 0.000 0.925 183 S CB 1.968 65.150 63.200 -0.031 0.000 1.067 183 S HN 1.048 nan 8.310 nan 0.000 0.479 184 A N 3.906 127.052 122.820 0.543 0.000 2.390 184 A HA 0.297 4.617 4.320 0.001 0.000 0.232 184 A C 0.163 178.079 177.584 0.553 0.000 1.233 184 A CA -0.447 51.960 52.037 0.616 0.000 0.907 184 A CB 0.094 19.473 19.000 0.631 0.000 0.967 184 A HN 0.795 nan 8.150 nan 0.000 0.512 185 W N 1.792 123.310 121.300 0.363 0.000 2.332 185 W HA 0.383 5.044 4.660 0.001 0.000 0.306 185 W C -1.066 175.672 176.519 0.365 0.000 1.149 185 W CA -0.510 56.993 57.345 0.264 0.000 1.271 185 W CB 0.719 30.293 29.460 0.190 0.000 1.243 185 W HN 0.178 nan 8.180 nan 0.000 0.459 186 N N 7.368 125.983 118.700 -0.142 0.000 2.479 186 N HA 0.237 4.978 4.740 0.001 0.000 0.261 186 N C -1.906 173.451 175.510 -0.255 0.000 0.979 186 N CA -1.922 51.083 53.050 -0.074 0.000 0.930 186 N CB 2.113 40.345 38.487 -0.426 0.000 1.172 186 N HN 0.070 nan 8.380 nan 0.000 0.499 187 P HA -0.190 nan 4.420 nan 0.000 0.218 187 P C 0.953 178.205 177.300 -0.080 0.000 1.152 187 P CA 1.280 64.371 63.100 -0.015 0.000 0.857 187 P CB 0.486 32.246 31.700 0.101 0.000 0.787 188 E N -0.841 119.304 120.200 -0.091 0.000 2.072 188 E HA -0.190 4.160 4.350 0.001 0.000 0.191 188 E C 1.041 177.547 176.600 -0.157 0.000 0.985 188 E CA 1.305 57.642 56.400 -0.104 0.000 0.801 188 E CB -0.140 29.499 29.700 -0.101 0.000 0.750 188 E HN 0.223 nan 8.360 nan 0.000 0.452 189 D N -0.192 120.062 120.400 -0.244 0.000 2.324 189 D HA -0.085 4.555 4.640 0.001 0.000 0.212 189 D C 2.040 178.171 176.300 -0.280 0.000 0.984 189 D CA 0.965 54.805 54.000 -0.267 0.000 0.885 189 D CB 0.083 40.678 40.800 -0.341 0.000 0.996 189 D HN 0.262 nan 8.370 nan 0.000 0.505 190 V N -0.422 119.262 119.914 -0.383 0.000 2.913 190 V HA -0.037 4.084 4.120 0.001 0.000 0.260 190 V C -0.866 175.115 176.094 -0.188 0.000 1.098 190 V CA 0.762 62.822 62.300 -0.400 0.000 1.121 190 V CB -1.710 29.652 31.823 -0.768 0.000 0.714 190 V HN -0.028 nan 8.190 nan 0.000 0.487 191 P HA -0.078 nan 4.420 nan 0.000 0.217 191 P C 1.056 178.331 177.300 -0.043 0.000 1.148 191 P CA 2.369 65.438 63.100 -0.052 0.000 0.828 191 P CB -0.224 31.451 31.700 -0.041 0.000 0.783 192 T N -6.056 108.458 114.554 -0.066 0.000 3.633 192 T HA 0.466 4.816 4.350 0.001 0.000 0.278 192 T C -0.025 174.645 174.700 -0.050 0.000 0.991 192 T CA -0.373 61.703 62.100 -0.040 0.000 1.036 192 T CB -0.744 68.101 68.868 -0.037 0.000 1.148 192 T HN -0.169 nan 8.240 nan 0.000 0.501 193 M N 1.036 120.596 119.600 -0.066 0.000 2.478 193 M HA 0.702 5.183 4.480 0.001 0.000 0.327 193 M C 1.614 177.920 176.300 0.010 0.000 1.187 193 M CA -0.809 54.451 55.300 -0.068 0.000 1.022 193 M CB 1.717 34.226 32.600 -0.151 0.000 1.629 193 M HN 0.321 nan 8.290 nan 0.000 0.461 194 A N 2.388 125.239 122.820 0.051 0.000 1.835 194 A HA -0.008 4.313 4.320 0.001 0.000 0.215 194 A C 0.453 178.147 177.584 0.184 0.000 1.199 194 A CA 1.476 53.629 52.037 0.193 0.000 0.615 194 A CB -0.073 19.120 19.000 0.321 0.000 0.838 194 A HN 0.567 nan 8.150 nan 0.000 0.444 195 L N 0.314 121.534 121.223 -0.006 0.000 2.372 195 L HA 0.537 4.878 4.340 0.001 0.000 0.273 195 L C -2.783 174.049 176.870 -0.064 0.000 0.989 195 L CA -2.310 52.525 54.840 -0.008 0.000 0.841 195 L CB 1.509 43.469 42.059 -0.165 0.000 1.225 195 L HN -0.013 nan 8.230 nan 0.000 0.414 196 P HA 0.280 nan 4.420 nan 0.000 0.272 196 P C -2.601 174.783 177.300 0.139 0.000 1.223 196 P CA -1.032 62.044 63.100 -0.041 0.000 0.784 196 P CB -0.046 31.640 31.700 -0.024 0.000 0.923 197 P HA 0.024 nan 4.420 nan 0.000 0.267 197 P C 0.277 177.833 177.300 0.426 0.000 1.205 197 P CA 0.224 63.489 63.100 0.275 0.000 0.765 197 P CB 0.188 32.085 31.700 0.328 0.000 0.828 198 C N 1.478 120.950 119.300 0.285 0.000 2.457 198 C HA -0.061 4.400 4.460 0.001 0.000 0.278 198 C C 1.068 176.103 174.990 0.075 0.000 1.309 198 C CA 0.651 59.736 59.018 0.111 0.000 1.735 198 C CB -1.633 26.049 27.740 -0.096 0.000 1.992 198 C HN 0.659 nan 8.230 nan 0.000 0.493 199 H N 0.498 119.852 119.070 0.474 0.000 2.882 199 H HA 0.156 4.713 4.556 0.001 0.000 0.258 199 H C 1.204 176.805 175.328 0.455 0.000 1.579 199 H CA -0.206 56.044 56.048 0.337 0.000 1.340 199 H CB 0.234 30.155 29.762 0.265 0.000 1.645 199 H HN 0.177 nan 8.280 nan 0.000 0.541 200 T N 1.862 116.694 114.554 0.463 0.000 2.867 200 T HA -0.049 4.301 4.350 0.001 0.000 0.268 200 T C 0.542 175.480 174.700 0.398 0.000 1.057 200 T CA 0.839 63.214 62.100 0.458 0.000 1.136 200 T CB 0.190 69.230 68.868 0.287 0.000 0.874 200 T HN 0.392 nan 8.240 nan 0.000 0.466 201 L N 0.194 121.610 121.223 0.322 0.000 2.724 201 L HA 0.506 4.846 4.340 0.001 0.000 0.258 201 L C -2.222 174.742 176.870 0.158 0.000 0.967 201 L CA -1.274 53.663 54.840 0.161 0.000 0.891 201 L CB 1.510 43.611 42.059 0.069 0.000 1.456 201 L HN 0.277 nan 8.230 nan 0.000 0.416 202 Y N 1.034 121.292 120.300 -0.071 0.000 2.571 202 Y HA 0.698 5.249 4.550 0.001 0.000 0.341 202 Y C -1.288 174.480 175.900 -0.219 0.000 1.076 202 Y CA -0.883 57.102 58.100 -0.191 0.000 1.029 202 Y CB 1.420 39.695 38.460 -0.308 0.000 1.308 202 Y HN 0.715 nan 8.280 nan 0.000 0.461 203 Q N 2.261 122.005 119.800 -0.092 0.000 2.356 203 Q HA 0.571 4.912 4.340 0.001 0.000 0.270 203 Q C -2.100 173.849 176.000 -0.086 0.000 1.058 203 Q CA -0.711 55.042 55.803 -0.084 0.000 0.802 203 Q CB 1.730 30.455 28.738 -0.023 0.000 1.303 203 Q HN 0.724 nan 8.270 nan 0.000 0.444 204 F N 2.235 122.257 119.950 0.119 0.000 2.403 204 F HA 0.525 5.053 4.527 0.001 0.000 0.326 204 F C -0.652 175.270 175.800 0.204 0.000 1.081 204 F CA -0.264 57.823 58.000 0.145 0.000 1.041 204 F CB 1.181 40.239 39.000 0.097 0.000 1.234 204 F HN 0.515 nan 8.300 nan 0.000 0.503 205 Y N 0.832 121.303 120.300 0.285 0.000 2.442 205 Y HA 0.608 5.159 4.550 0.001 0.000 0.330 205 Y C -1.921 174.071 175.900 0.153 0.000 1.100 205 Y CA -1.029 57.175 58.100 0.173 0.000 1.034 205 Y CB 1.371 39.905 38.460 0.123 0.000 1.285 205 Y HN 0.313 nan 8.280 nan 0.000 0.440 206 V N 6.261 126.047 119.914 -0.213 0.000 2.448 206 V HA 0.577 4.697 4.120 0.001 0.000 0.295 206 V C -0.890 175.067 176.094 -0.230 0.000 1.025 206 V CA -0.653 61.558 62.300 -0.148 0.000 0.859 206 V CB 1.608 33.334 31.823 -0.161 0.000 0.988 206 V HN 0.756 nan 8.190 nan 0.000 0.431 207 N N 2.497 121.168 118.700 -0.049 0.000 2.446 207 N HA 0.262 5.003 4.740 0.001 0.000 0.272 207 N C -0.752 174.816 175.510 0.096 0.000 1.127 207 N CA -0.363 52.709 53.050 0.037 0.000 0.896 207 N CB 2.024 40.526 38.487 0.025 0.000 1.658 207 N HN 0.669 nan 8.380 nan 0.000 0.483 208 D N 2.389 122.855 120.400 0.110 0.000 2.737 208 D HA -0.171 4.470 4.640 0.001 0.000 0.233 208 D C 0.860 177.201 176.300 0.068 0.000 1.155 208 D CA 1.824 55.874 54.000 0.083 0.000 0.667 208 D CB -1.254 39.589 40.800 0.071 0.000 1.060 208 D HN 1.043 nan 8.370 nan 0.000 0.427 209 G N -0.875 107.960 108.800 0.058 0.000 2.184 209 G HA2 -0.385 3.575 3.960 0.001 0.000 0.264 209 G HA3 -0.385 3.575 3.960 0.001 0.000 0.264 209 G C 0.328 175.249 174.900 0.035 0.000 0.975 209 G CA 0.948 46.066 45.100 0.030 0.000 0.642 209 G HN 0.497 nan 8.290 nan 0.000 0.536 210 K N -0.566 119.868 120.400 0.057 0.000 2.156 210 K HA 0.750 5.070 4.320 0.001 0.000 0.254 210 K C -0.385 176.264 176.600 0.082 0.000 0.950 210 K CA -0.957 55.372 56.287 0.070 0.000 0.849 210 K CB 2.068 34.622 32.500 0.090 0.000 1.100 210 K HN 0.147 nan 8.250 nan 0.000 0.434 211 L N 1.235 122.509 121.223 0.085 0.000 2.295 211 L HA 0.457 4.797 4.340 0.001 0.000 0.285 211 L C -0.999 175.983 176.870 0.187 0.000 1.035 211 L CA 0.371 55.286 54.840 0.125 0.000 0.806 211 L CB 1.572 43.681 42.059 0.083 0.000 1.214 211 L HN 0.560 nan 8.230 nan 0.000 0.426 212 S N 5.045 120.911 115.700 0.276 0.000 2.638 212 S HA 0.800 5.271 4.470 0.001 0.000 0.302 212 S C -1.199 173.557 174.600 0.261 0.000 1.096 212 S CA -0.648 57.698 58.200 0.243 0.000 0.953 212 S CB 1.887 65.218 63.200 0.218 0.000 1.107 212 S HN 0.724 nan 8.310 nan 0.000 0.503 213 L N 1.858 123.177 121.223 0.160 0.000 2.464 213 L HA 0.572 4.912 4.340 0.001 0.000 0.266 213 L C -1.292 175.595 176.870 0.028 0.000 0.965 213 L CA -0.337 54.511 54.840 0.013 0.000 0.833 213 L CB 1.969 43.971 42.059 -0.096 0.000 1.296 213 L HN 0.743 nan 8.230 nan 0.000 0.405 214 Q N 4.540 124.303 119.800 -0.062 0.000 2.316 214 Q HA 0.543 4.884 4.340 0.001 0.000 0.264 214 Q C -1.996 173.939 176.000 -0.109 0.000 0.987 214 Q CA -0.654 55.080 55.803 -0.115 0.000 0.852 214 Q CB 2.143 30.817 28.738 -0.107 0.000 1.287 214 Q HN 0.765 nan 8.270 nan 0.000 0.448 215 L N 4.935 126.040 121.223 -0.197 0.000 2.322 215 L HA 0.465 4.806 4.340 0.001 0.000 0.281 215 L C -1.721 175.051 176.870 -0.164 0.000 1.014 215 L CA -0.898 53.804 54.840 -0.230 0.000 0.815 215 L CB 1.271 43.030 42.059 -0.501 0.000 1.247 215 L HN 0.847 nan 8.230 nan 0.000 0.421 216 Y N 4.599 124.818 120.300 -0.135 0.000 2.385 216 Y HA 0.277 4.827 4.550 0.001 0.000 0.341 216 Y C -0.199 175.678 175.900 -0.039 0.000 0.965 216 Y CA -0.229 57.809 58.100 -0.104 0.000 1.180 216 Y CB 0.957 39.371 38.460 -0.076 0.000 1.139 216 Y HN 0.584 nan 8.280 nan 0.000 0.502 217 Q N 6.916 126.464 119.800 -0.421 0.000 2.400 217 Q HA 0.249 4.589 4.340 0.001 0.000 0.255 217 Q C 0.848 176.707 176.000 -0.234 0.000 1.008 217 Q CA -0.681 55.038 55.803 -0.140 0.000 0.841 217 Q CB 0.842 29.586 28.738 0.010 0.000 1.220 217 Q HN 0.978 nan 8.270 nan 0.000 0.474 218 R N 1.409 121.886 120.500 -0.038 0.000 2.105 218 R HA -0.013 4.327 4.340 0.001 0.000 0.239 218 R C 0.498 176.877 176.300 0.133 0.000 1.135 218 R CA 1.018 57.156 56.100 0.064 0.000 0.967 218 R CB 0.039 30.424 30.300 0.141 0.000 0.861 218 R HN 0.305 nan 8.270 nan 0.000 0.442 219 S N -0.587 115.218 115.700 0.174 0.000 2.548 219 S HA 0.706 5.176 4.470 0.001 0.000 0.276 219 S C -1.647 173.103 174.600 0.249 0.000 1.129 219 S CA -0.334 58.024 58.200 0.263 0.000 0.931 219 S CB 2.066 65.439 63.200 0.290 0.000 1.068 219 S HN 0.478 nan 8.310 nan 0.000 0.480 220 A N 2.784 125.714 122.820 0.183 0.000 2.486 220 A HA 0.625 4.945 4.320 0.001 0.000 0.300 220 A C -1.532 175.769 177.584 -0.472 0.000 1.048 220 A CA -0.625 51.444 52.037 0.054 0.000 0.696 220 A CB 1.633 20.812 19.000 0.298 0.000 1.278 220 A HN 0.729 nan 8.150 nan 0.000 0.405 221 D N 3.109 123.367 120.400 -0.236 0.000 2.428 221 D HA 0.240 4.881 4.640 0.001 0.000 0.221 221 D C 1.134 177.452 176.300 0.029 0.000 1.123 221 D CA -0.524 53.365 54.000 -0.185 0.000 0.869 221 D CB 0.311 41.234 40.800 0.204 0.000 1.032 221 D HN 0.293 nan 8.370 nan 0.000 0.506 222 I N 3.491 124.049 120.570 -0.020 0.000 2.145 222 I HA -0.272 3.898 4.170 0.001 0.000 0.244 222 I C 1.917 178.224 176.117 0.317 0.000 1.075 222 I CA 1.105 62.459 61.300 0.090 0.000 1.332 222 I CB -1.007 36.971 38.000 -0.036 0.000 1.033 222 I HN 0.404 nan 8.210 nan 0.000 0.410 223 F N 1.218 121.276 119.950 0.181 0.000 2.074 223 F HA -0.085 4.443 4.527 0.001 0.000 0.293 223 F C 2.407 178.287 175.800 0.133 0.000 1.116 223 F CA 1.558 59.652 58.000 0.157 0.000 1.212 223 F CB -0.441 38.558 39.000 -0.003 0.000 0.998 223 F HN -0.139 nan 8.300 nan 0.000 0.471 224 L N -1.156 120.047 121.223 -0.034 0.000 2.162 224 L HA 0.084 4.424 4.340 0.001 0.000 0.205 224 L C 2.493 179.420 176.870 0.095 0.000 1.086 224 L CA 1.159 55.944 54.840 -0.093 0.000 0.778 224 L CB -1.126 40.959 42.059 0.044 0.000 0.928 224 L HN 0.312 nan 8.230 nan 0.000 0.446 225 G N -1.006 107.893 108.800 0.166 0.000 2.559 225 G HA2 -0.060 3.900 3.960 0.001 0.000 0.209 225 G HA3 -0.060 3.900 3.960 0.001 0.000 0.209 225 G C 1.512 176.596 174.900 0.306 0.000 1.151 225 G CA 0.204 45.439 45.100 0.226 0.000 0.824 225 G HN 0.056 nan 8.290 nan 0.000 0.543 226 V N 2.061 122.142 119.914 0.279 0.000 2.469 226 V HA -0.097 4.023 4.120 0.001 0.000 0.251 226 V C 0.102 176.305 176.094 0.182 0.000 1.064 226 V CA 2.048 64.544 62.300 0.327 0.000 1.066 226 V CB -0.768 31.277 31.823 0.370 0.000 0.667 226 V HN 0.260 nan 8.190 nan 0.000 0.461 227 P HA -0.127 nan 4.420 nan 0.000 0.216 227 P C 1.503 178.763 177.300 -0.068 0.000 1.150 227 P CA 1.499 64.479 63.100 -0.200 0.000 0.837 227 P CB -0.073 31.439 31.700 -0.313 0.000 0.786 228 F N -0.194 119.766 119.950 0.016 0.000 2.084 228 F HA -0.147 4.381 4.527 0.001 0.000 0.296 228 F C 2.159 178.024 175.800 0.108 0.000 1.111 228 F CA 1.374 59.412 58.000 0.064 0.000 1.224 228 F CB -1.295 37.757 39.000 0.087 0.000 0.991 228 F HN -0.137 nan 8.300 nan 0.000 0.471 229 N N 0.794 119.745 118.700 0.419 0.000 2.091 229 N HA -0.218 4.523 4.740 0.001 0.000 0.193 229 N C 1.962 177.670 175.510 0.330 0.000 1.021 229 N CA 1.714 55.018 53.050 0.422 0.000 0.862 229 N CB -0.754 38.107 38.487 0.624 0.000 1.018 229 N HN 0.287 nan 8.380 nan 0.000 0.429 230 I N 0.744 121.497 120.570 0.304 0.000 2.226 230 I HA -0.215 3.955 4.170 0.001 0.000 0.245 230 I C 2.250 178.231 176.117 -0.227 0.000 1.100 230 I CA 1.141 62.529 61.300 0.147 0.000 1.374 230 I CB -0.273 37.738 38.000 0.017 0.000 1.057 230 I HN 0.089 nan 8.210 nan 0.000 0.413 231 A N 0.096 122.844 122.820 -0.120 0.000 1.968 231 A HA -0.116 4.205 4.320 0.001 0.000 0.217 231 A C 2.465 180.065 177.584 0.027 0.000 1.169 231 A CA 1.700 53.714 52.037 -0.038 0.000 0.638 231 A CB -0.515 18.571 19.000 0.144 0.000 0.812 231 A HN 0.390 nan 8.150 nan 0.000 0.446 232 S N -0.976 114.695 115.700 -0.049 0.000 2.355 232 S HA -0.133 4.337 4.470 0.001 0.000 0.222 232 S C 1.747 176.085 174.600 -0.437 0.000 1.031 232 S CA 1.475 59.557 58.200 -0.196 0.000 0.993 232 S CB -0.590 62.454 63.200 -0.260 0.000 0.859 232 S HN 0.672 nan 8.310 nan 0.000 0.453 233 Y N 1.535 121.579 120.300 -0.426 0.000 2.395 233 Y HA 0.221 4.771 4.550 0.001 0.000 0.293 233 Y C 2.564 178.006 175.900 -0.763 0.000 1.123 233 Y CA 0.280 57.983 58.100 -0.661 0.000 1.227 233 Y CB -0.532 37.385 38.460 -0.905 0.000 1.012 233 Y HN 0.267 nan 8.280 nan 0.000 0.552 234 A N -0.153 122.245 122.820 -0.703 0.000 1.930 234 A HA -0.165 4.156 4.320 0.001 0.000 0.217 234 A C 2.111 179.739 177.584 0.074 0.000 1.175 234 A CA 1.363 53.141 52.037 -0.431 0.000 0.627 234 A CB -0.939 17.655 19.000 -0.676 0.000 0.815 234 A HN 0.391 nan 8.150 nan 0.000 0.443 235 L N -0.211 121.162 121.223 0.250 0.000 1.989 235 L HA -0.155 4.186 4.340 0.001 0.000 0.211 235 L C 2.307 179.218 176.870 0.068 0.000 1.071 235 L CA 1.770 56.767 54.840 0.262 0.000 0.749 235 L CB -0.584 41.549 42.059 0.125 0.000 0.890 235 L HN 0.442 nan 8.230 nan 0.000 0.431 236 L N -1.214 119.961 121.223 -0.080 0.000 2.042 236 L HA -0.278 4.062 4.340 0.001 0.000 0.210 236 L C 2.260 179.132 176.870 0.004 0.000 1.076 236 L CA 2.151 56.938 54.840 -0.089 0.000 0.749 236 L CB -0.582 41.341 42.059 -0.227 0.000 0.893 236 L HN 0.393 nan 8.230 nan 0.000 0.432 237 T N -2.227 112.327 114.554 -0.000 0.000 2.777 237 T HA -0.212 4.139 4.350 0.001 0.000 0.266 237 T C 1.585 176.271 174.700 -0.023 0.000 1.040 237 T CA 1.387 63.516 62.100 0.048 0.000 1.141 237 T CB -0.347 68.516 68.868 -0.008 0.000 0.868 237 T HN 0.474 nan 8.240 nan 0.000 0.444 238 H N 0.201 119.305 119.070 0.058 0.000 2.321 238 H HA 0.026 4.583 4.556 0.001 0.000 0.300 238 H C 2.070 177.378 175.328 -0.032 0.000 1.087 238 H CA 1.028 57.098 56.048 0.036 0.000 1.319 238 H CB -0.229 29.557 29.762 0.041 0.000 1.379 238 H HN 0.063 nan 8.280 nan 0.000 0.501 239 L N -0.166 121.068 121.223 0.018 0.000 1.994 239 L HA -0.167 4.174 4.340 0.001 0.000 0.208 239 L C 2.353 179.131 176.870 -0.153 0.000 1.071 239 L CA 1.196 55.935 54.840 -0.170 0.000 0.745 239 L CB -0.637 41.285 42.059 -0.228 0.000 0.892 239 L HN 0.156 nan 8.230 nan 0.000 0.431 240 V N -0.567 119.283 119.914 -0.106 0.000 2.490 240 V HA -0.264 3.857 4.120 0.001 0.000 0.250 240 V C 2.623 178.642 176.094 -0.126 0.000 1.061 240 V CA 1.426 63.629 62.300 -0.161 0.000 1.064 240 V CB -1.113 30.603 31.823 -0.179 0.000 0.670 240 V HN 0.515 nan 8.190 nan 0.000 0.461 241 A N -0.544 122.251 122.820 -0.042 0.000 1.898 241 A HA -0.257 4.063 4.320 0.001 0.000 0.216 241 A C 2.094 179.700 177.584 0.037 0.000 1.181 241 A CA 2.032 54.063 52.037 -0.010 0.000 0.620 241 A CB -0.769 18.245 19.000 0.024 0.000 0.819 241 A HN 0.689 nan 8.150 nan 0.000 0.442 242 H N 0.214 119.263 119.070 -0.036 0.000 2.290 242 H HA -0.180 4.377 4.556 0.001 0.000 0.298 242 H C 1.982 177.325 175.328 0.025 0.000 1.087 242 H CA 2.228 58.271 56.048 -0.009 0.000 1.291 242 H CB -0.185 29.529 29.762 -0.080 0.000 1.369 242 H HN 0.552 nan 8.280 nan 0.000 0.492 243 E N -0.625 119.561 120.200 -0.022 0.000 2.265 243 E HA -0.105 4.245 4.350 0.001 0.000 0.196 243 E C 1.198 177.754 176.600 -0.073 0.000 0.996 243 E CA 1.475 57.835 56.400 -0.066 0.000 0.832 243 E CB -0.508 29.095 29.700 -0.162 0.000 0.756 243 E HN 0.534 nan 8.360 nan 0.000 0.491 244 C N -0.340 118.909 119.300 -0.086 0.000 3.038 244 C HA 0.538 4.999 4.460 0.001 0.000 0.279 244 C C 1.237 176.178 174.990 -0.082 0.000 1.276 244 C CA -0.010 58.945 59.018 -0.104 0.000 1.697 244 C CB -0.643 27.012 27.740 -0.141 0.000 2.032 244 C HN 0.629 nan 8.230 nan 0.000 0.636 245 G N 1.371 110.141 108.800 -0.050 0.000 2.298 245 G HA2 -0.185 3.775 3.960 0.001 0.000 0.287 245 G HA3 -0.185 3.775 3.960 0.001 0.000 0.287 245 G C -0.651 174.235 174.900 -0.024 0.000 1.075 245 G CA 0.031 45.108 45.100 -0.037 0.000 0.960 245 G HN 0.360 nan 8.290 nan 0.000 0.502 246 L N -0.629 120.590 121.223 -0.006 0.000 2.301 246 L HA 0.710 5.051 4.340 0.001 0.000 0.264 246 L C 0.377 177.269 176.870 0.037 0.000 1.016 246 L CA -1.248 53.591 54.840 -0.001 0.000 0.821 246 L CB 1.645 43.687 42.059 -0.028 0.000 1.346 246 L HN 0.335 nan 8.230 nan 0.000 0.429 247 E N -0.100 120.125 120.200 0.042 0.000 2.250 247 E HA 0.407 4.757 4.350 0.001 0.000 0.269 247 E C -1.152 175.482 176.600 0.055 0.000 1.018 247 E CA -0.869 55.570 56.400 0.064 0.000 0.873 247 E CB 2.334 32.072 29.700 0.065 0.000 1.134 247 E HN 0.270 nan 8.360 nan 0.000 0.403 248 V N 1.450 121.396 119.914 0.054 0.000 2.732 248 V HA 0.344 4.465 4.120 0.001 0.000 0.297 248 V C 0.552 176.672 176.094 0.043 0.000 1.060 248 V CA 0.770 63.068 62.300 -0.004 0.000 1.038 248 V CB 1.318 33.070 31.823 -0.118 0.000 1.003 248 V HN 0.861 nan 8.190 nan 0.000 0.481 249 G N 4.356 113.192 108.800 0.059 0.000 2.844 249 G HA2 0.380 4.340 3.960 0.001 0.000 0.204 249 G HA3 0.380 4.340 3.960 0.001 0.000 0.204 249 G C -0.229 174.731 174.900 0.099 0.000 1.815 249 G CA -0.210 44.944 45.100 0.090 0.000 0.739 249 G HN 0.600 nan 8.290 nan 0.000 0.807 250 E N -0.602 119.668 120.200 0.117 0.000 2.263 250 E HA 0.516 4.866 4.350 0.001 0.000 0.264 250 E C -1.807 174.910 176.600 0.195 0.000 0.923 250 E CA -0.759 55.721 56.400 0.134 0.000 0.802 250 E CB 2.844 32.592 29.700 0.079 0.000 1.228 250 E HN 0.170 nan 8.360 nan 0.000 0.417 251 F N 2.098 122.101 119.950 0.088 0.000 2.436 251 F HA 0.516 5.044 4.527 0.001 0.000 0.340 251 F C -1.276 174.598 175.800 0.124 0.000 1.113 251 F CA -1.067 56.980 58.000 0.078 0.000 1.022 251 F CB 0.538 39.584 39.000 0.076 0.000 1.128 251 F HN 0.286 nan 8.300 nan 0.000 0.466 252 I N 5.975 126.223 120.570 -0.537 0.000 2.418 252 I HA 0.245 4.415 4.170 0.001 0.000 0.287 252 I C -1.076 174.574 176.117 -0.778 0.000 1.008 252 I CA -0.464 60.528 61.300 -0.514 0.000 1.104 252 I CB 1.751 39.596 38.000 -0.258 0.000 1.264 252 I HN 0.628 nan 8.210 nan 0.000 0.438 253 H N 4.545 123.161 119.070 -0.757 0.000 2.638 253 H HA 0.466 5.023 4.556 0.001 0.000 0.303 253 H C -0.897 174.088 175.328 -0.571 0.000 1.034 253 H CA -0.383 55.251 56.048 -0.690 0.000 1.225 253 H CB 0.881 30.374 29.762 -0.448 0.000 1.394 253 H HN 0.524 nan 8.280 nan 0.000 0.477 254 T N 5.484 119.817 114.554 -0.367 0.000 2.824 254 T HA 0.293 4.643 4.350 0.001 0.000 0.280 254 T C -0.811 173.529 174.700 -0.601 0.000 0.995 254 T CA -0.393 61.506 62.100 -0.335 0.000 1.009 254 T CB 0.535 69.293 68.868 -0.183 0.000 0.955 254 T HN 0.281 nan 8.240 nan 0.000 0.452 255 F N 0.661 120.476 119.950 -0.226 0.000 2.508 255 F HA 0.618 5.146 4.527 0.001 0.000 0.325 255 F C 1.119 176.675 175.800 -0.408 0.000 1.090 255 F CA -0.804 57.032 58.000 -0.273 0.000 0.945 255 F CB 1.592 40.523 39.000 -0.114 0.000 1.156 255 F HN 0.709 nan 8.300 nan 0.000 0.463 256 G N 0.244 108.910 108.800 -0.224 0.000 2.908 256 G HA2 -0.038 3.923 3.960 0.001 0.000 0.188 256 G HA3 -0.038 3.923 3.960 0.001 0.000 0.188 256 G C -0.505 174.479 174.900 0.139 0.000 1.903 256 G CA -0.053 44.961 45.100 -0.143 0.000 0.883 256 G HN 0.539 nan 8.290 nan 0.000 0.515 257 D N 1.719 122.336 120.400 0.362 0.000 2.374 257 D HA 0.431 5.071 4.640 0.001 0.000 0.240 257 D C -0.010 176.457 176.300 0.278 0.000 1.229 257 D CA -0.213 54.002 54.000 0.358 0.000 0.895 257 D CB 0.663 41.638 40.800 0.291 0.000 1.046 257 D HN 0.293 nan 8.370 nan 0.000 0.498 258 A N 5.563 128.461 122.820 0.129 0.000 2.276 258 A HA 0.456 4.777 4.320 0.001 0.000 0.300 258 A C -0.221 177.359 177.584 -0.007 0.000 1.235 258 A CA -0.547 51.436 52.037 -0.090 0.000 0.867 258 A CB 0.434 19.196 19.000 -0.397 0.000 1.137 258 A HN 0.737 nan 8.150 nan 0.000 0.527 259 H N 1.064 120.062 119.070 -0.120 0.000 2.895 259 H HA 0.666 5.223 4.556 0.001 0.000 0.373 259 H C -2.017 173.219 175.328 -0.152 0.000 1.174 259 H CA -1.215 54.737 56.048 -0.159 0.000 1.144 259 H CB 1.488 31.102 29.762 -0.247 0.000 1.793 259 H HN 0.500 nan 8.280 nan 0.000 0.551 260 L N 2.843 124.067 121.223 0.002 0.000 2.316 260 L HA 0.308 4.649 4.340 0.001 0.000 0.280 260 L C -1.165 175.714 176.870 0.016 0.000 1.006 260 L CA -0.580 54.287 54.840 0.045 0.000 0.836 260 L CB 0.448 42.533 42.059 0.043 0.000 1.221 260 L HN 0.489 nan 8.230 nan 0.000 0.418 261 Y N 3.468 123.869 120.300 0.168 0.000 2.578 261 Y HA -0.035 4.516 4.550 0.001 0.000 0.339 261 Y C 1.338 177.218 175.900 -0.033 0.000 1.231 261 Y CA 0.529 58.621 58.100 -0.013 0.000 1.461 261 Y CB 0.797 39.080 38.460 -0.296 0.000 1.323 261 Y HN 0.430 nan 8.280 nan 0.000 0.590 262 V N 2.269 122.308 119.914 0.208 0.000 2.759 262 V HA -0.234 3.886 4.120 0.001 0.000 0.256 262 V C 1.332 177.481 176.094 0.091 0.000 1.080 262 V CA 1.933 64.355 62.300 0.203 0.000 1.101 262 V CB -0.474 31.544 31.823 0.325 0.000 0.698 262 V HN 0.892 nan 8.190 nan 0.000 0.477 263 N N -1.414 117.302 118.700 0.027 0.000 2.322 263 N HA -0.003 4.737 4.740 0.001 0.000 0.216 263 N C 0.737 176.275 175.510 0.047 0.000 1.144 263 N CA 0.269 53.325 53.050 0.009 0.000 0.830 263 N CB -0.536 37.952 38.487 0.001 0.000 1.034 263 N HN 0.660 nan 8.380 nan 0.000 0.484 264 H N -0.961 118.127 119.070 0.030 0.000 3.058 264 H HA 0.322 4.879 4.556 0.001 0.000 0.266 264 H C 1.198 176.378 175.328 -0.247 0.000 1.135 264 H CA -0.340 55.630 56.048 -0.130 0.000 1.174 264 H CB 0.829 30.556 29.762 -0.058 0.000 1.581 264 H HN -0.000 nan 8.280 nan 0.000 0.553 265 L N 0.652 121.842 121.223 -0.056 0.000 2.141 265 L HA -0.157 4.184 4.340 0.001 0.000 0.209 265 L C 1.731 178.516 176.870 -0.141 0.000 1.094 265 L CA 1.244 56.007 54.840 -0.129 0.000 0.763 265 L CB 0.044 42.014 42.059 -0.149 0.000 0.908 265 L HN 0.324 nan 8.230 nan 0.000 0.437 266 D N -0.726 119.605 120.400 -0.115 0.000 2.123 266 D HA -0.162 4.479 4.640 0.001 0.000 0.200 266 D C 2.246 178.461 176.300 -0.140 0.000 0.976 266 D CA 1.005 54.943 54.000 -0.102 0.000 0.831 266 D CB 0.034 40.797 40.800 -0.062 0.000 0.974 266 D HN 0.335 nan 8.370 nan 0.000 0.469 267 Q N 0.188 119.849 119.800 -0.231 0.000 2.167 267 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 267 Q C 2.041 177.836 176.000 -0.342 0.000 0.970 267 Q CA 0.563 56.176 55.803 -0.316 0.000 0.855 267 Q CB -0.011 28.389 28.738 -0.564 0.000 0.911 267 Q HN 0.198 nan 8.270 nan 0.000 0.438 268 I N 0.429 120.757 120.570 -0.404 0.000 2.353 268 I HA -0.184 3.987 4.170 0.001 0.000 0.248 268 I C 1.633 177.694 176.117 -0.093 0.000 1.119 268 I CA 1.409 62.600 61.300 -0.181 0.000 1.417 268 I CB -0.001 37.915 38.000 -0.139 0.000 1.078 268 I HN -0.013 nan 8.210 nan 0.000 0.421 269 K N 0.039 120.370 120.400 -0.114 0.000 2.097 269 K HA -0.219 4.102 4.320 0.001 0.000 0.206 269 K C 2.115 178.680 176.600 -0.058 0.000 1.049 269 K CA 1.601 57.839 56.287 -0.082 0.000 0.933 269 K CB -0.148 32.301 32.500 -0.085 0.000 0.717 269 K HN 0.363 nan 8.250 nan 0.000 0.442 270 E N 0.586 120.752 120.200 -0.057 0.000 2.023 270 E HA -0.288 4.062 4.350 0.001 0.000 0.196 270 E C 2.164 178.749 176.600 -0.025 0.000 1.003 270 E CA 1.491 57.872 56.400 -0.031 0.000 0.809 270 E CB 0.042 29.727 29.700 -0.024 0.000 0.755 270 E HN 0.270 nan 8.360 nan 0.000 0.449 271 Q N 0.249 120.049 119.800 -0.000 0.000 2.170 271 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 271 Q C 2.145 178.123 176.000 -0.037 0.000 0.976 271 Q CA 0.849 56.655 55.803 0.006 0.000 0.858 271 Q CB -0.021 28.793 28.738 0.128 0.000 0.907 271 Q HN 0.321 nan 8.270 nan 0.000 0.433 272 L N 0.709 121.915 121.223 -0.028 0.000 2.633 272 L HA -0.077 4.263 4.340 0.001 0.000 0.235 272 L C 1.871 178.711 176.870 -0.050 0.000 1.163 272 L CA 0.837 55.653 54.840 -0.040 0.000 0.859 272 L CB -0.086 41.945 42.059 -0.047 0.000 0.973 272 L HN 0.250 nan 8.230 nan 0.000 0.451 273 S N -1.752 113.913 115.700 -0.059 0.000 2.577 273 S HA 0.149 4.619 4.470 0.001 0.000 0.219 273 S C 0.758 175.312 174.600 -0.076 0.000 0.962 273 S CA -0.577 57.593 58.200 -0.048 0.000 0.921 273 S CB 0.100 63.283 63.200 -0.028 0.000 0.789 273 S HN 0.232 nan 8.310 nan 0.000 0.497 274 R N 1.601 121.995 120.500 -0.176 0.000 2.410 274 R HA 0.479 4.820 4.340 0.001 0.000 0.288 274 R C -0.523 175.667 176.300 -0.184 0.000 1.051 274 R CA -0.056 55.829 56.100 -0.358 0.000 1.021 274 R CB 0.863 30.613 30.300 -0.916 0.000 1.032 274 R HN 0.116 nan 8.270 nan 0.000 0.481 275 T N 5.300 119.849 114.554 -0.009 0.000 2.780 275 T HA 0.224 4.575 4.350 0.001 0.000 0.294 275 T C -2.200 172.583 174.700 0.138 0.000 0.949 275 T CA -1.388 60.757 62.100 0.076 0.000 1.074 275 T CB 1.167 70.109 68.868 0.124 0.000 0.910 275 T HN 0.314 nan 8.240 nan 0.000 0.501 276 P HA 0.057 nan 4.420 nan 0.000 0.267 276 P C 0.059 177.458 177.300 0.165 0.000 1.195 276 P CA 0.008 63.191 63.100 0.139 0.000 0.773 276 P CB 0.565 32.330 31.700 0.109 0.000 0.837 277 R N 2.087 122.684 120.500 0.162 0.000 2.902 277 R HA 0.546 4.887 4.340 0.001 0.000 0.258 277 R C -2.455 173.903 176.300 0.096 0.000 1.071 277 R CA -2.134 54.033 56.100 0.112 0.000 1.024 277 R CB -0.506 29.841 30.300 0.078 0.000 1.184 277 R HN 0.278 nan 8.270 nan 0.000 0.492 278 P HA -0.024 nan 4.420 nan 0.000 0.266 278 P C -0.824 176.532 177.300 0.093 0.000 1.193 278 P CA 0.389 63.533 63.100 0.074 0.000 0.770 278 P CB 0.450 32.182 31.700 0.053 0.000 0.836 279 A N 4.798 127.676 122.820 0.097 0.000 2.354 279 A HA 0.462 4.782 4.320 0.001 0.000 0.269 279 A C -1.936 175.709 177.584 0.102 0.000 1.109 279 A CA -1.225 50.879 52.037 0.111 0.000 0.800 279 A CB -0.752 18.307 19.000 0.099 0.000 1.045 279 A HN 0.425 nan 8.150 nan 0.000 0.489 280 P HA 0.149 nan 4.420 nan 0.000 0.270 280 P C -0.261 177.049 177.300 0.016 0.000 1.227 280 P CA 0.151 63.283 63.100 0.053 0.000 0.788 280 P CB 0.397 32.090 31.700 -0.012 0.000 0.926 281 T N 1.333 115.861 114.554 -0.044 0.000 2.823 281 T HA 0.419 4.769 4.350 0.001 0.000 0.279 281 T C -0.242 174.352 174.700 -0.177 0.000 0.998 281 T CA -0.339 61.727 62.100 -0.057 0.000 0.994 281 T CB 0.629 69.475 68.868 -0.036 0.000 0.960 281 T HN 0.216 nan 8.240 nan 0.000 0.448 282 L N 3.553 124.632 121.223 -0.239 0.000 2.307 282 L HA 0.548 4.889 4.340 0.001 0.000 0.282 282 L C -0.170 176.541 176.870 -0.265 0.000 1.051 282 L CA -0.172 54.434 54.840 -0.391 0.000 0.804 282 L CB 1.340 43.032 42.059 -0.610 0.000 1.197 282 L HN 0.618 nan 8.230 nan 0.000 0.431 283 Q N 4.033 123.712 119.800 -0.203 0.000 2.330 283 Q HA 0.506 4.847 4.340 0.001 0.000 0.269 283 Q C -1.924 174.001 176.000 -0.124 0.000 1.022 283 Q CA -0.792 54.932 55.803 -0.131 0.000 0.796 283 Q CB 1.588 30.271 28.738 -0.091 0.000 1.271 283 Q HN 0.557 nan 8.270 nan 0.000 0.450 284 L N 3.409 124.555 121.223 -0.128 0.000 2.334 284 L HA 0.397 4.737 4.340 0.001 0.000 0.276 284 L C -0.203 176.596 176.870 -0.119 0.000 1.014 284 L CA -0.561 54.197 54.840 -0.136 0.000 0.815 284 L CB 1.502 43.371 42.059 -0.316 0.000 1.268 284 L HN 0.729 nan 8.230 nan 0.000 0.428 285 N N 4.397 123.029 118.700 -0.112 0.000 2.414 285 N HA 0.014 4.755 4.740 0.001 0.000 0.268 285 N C -1.914 173.610 175.510 0.023 0.000 1.286 285 N CA -0.871 52.111 53.050 -0.114 0.000 0.896 285 N CB 0.961 39.274 38.487 -0.291 0.000 1.093 285 N HN 0.331 nan 8.380 nan 0.000 0.480 286 P HA -0.032 nan 4.420 nan 0.000 0.220 286 P C 0.221 177.593 177.300 0.119 0.000 1.148 286 P CA 0.899 64.087 63.100 0.146 0.000 0.803 286 P CB 0.397 32.163 31.700 0.109 0.000 0.782 287 D N -0.868 119.569 120.400 0.062 0.000 2.213 287 D HA -0.007 4.634 4.640 0.001 0.000 0.205 287 D C 0.664 177.018 176.300 0.091 0.000 0.961 287 D CA 0.936 54.983 54.000 0.079 0.000 0.853 287 D CB -0.150 40.667 40.800 0.029 0.000 0.967 287 D HN 0.199 nan 8.370 nan 0.000 0.496 288 K N 0.669 121.074 120.400 0.008 0.000 2.234 288 K HA 0.193 4.514 4.320 0.001 0.000 0.282 288 K C 0.478 177.144 176.600 0.110 0.000 1.039 288 K CA -0.217 56.105 56.287 0.058 0.000 0.928 288 K CB 1.500 33.896 32.500 -0.173 0.000 1.039 288 K HN 0.159 nan 8.250 nan 0.000 0.470 289 H N 0.132 119.351 119.070 0.248 0.000 3.058 289 H HA 0.003 4.560 4.556 0.001 0.000 0.258 289 H C -0.459 174.944 175.328 0.126 0.000 1.015 289 H CA 0.063 56.189 56.048 0.131 0.000 1.210 289 H CB 0.958 30.696 29.762 -0.040 0.000 1.481 289 H HN 0.609 nan 8.280 nan 0.000 0.492 290 D N 1.832 122.383 120.400 0.253 0.000 2.347 290 D HA 0.043 4.684 4.640 0.001 0.000 0.235 290 D C 1.521 177.918 176.300 0.162 0.000 1.149 290 D CA -0.410 53.675 54.000 0.142 0.000 0.850 290 D CB 0.533 41.430 40.800 0.161 0.000 1.061 290 D HN 0.323 nan 8.370 nan 0.000 0.487 291 I N 0.335 120.816 120.570 -0.148 0.000 2.916 291 I HA -0.029 4.142 4.170 0.001 0.000 0.267 291 I C 0.763 176.871 176.117 -0.014 0.000 1.263 291 I CA 0.521 61.647 61.300 -0.290 0.000 1.471 291 I CB -0.303 37.362 38.000 -0.557 0.000 1.089 291 I HN 0.122 nan 8.210 nan 0.000 0.468 292 F N 1.630 121.672 119.950 0.153 0.000 2.661 292 F HA 0.024 4.551 4.527 0.001 0.000 0.298 292 F C 1.484 177.400 175.800 0.194 0.000 1.137 292 F CA 0.634 58.742 58.000 0.181 0.000 1.454 292 F CB -0.558 38.511 39.000 0.115 0.000 1.103 292 F HN 0.252 nan 8.300 nan 0.000 0.577 293 D N -1.163 119.455 120.400 0.362 0.000 2.559 293 D HA 0.065 4.706 4.640 0.001 0.000 0.234 293 D C -0.031 176.468 176.300 0.332 0.000 1.226 293 D CA -0.008 54.145 54.000 0.254 0.000 0.830 293 D CB -0.154 40.752 40.800 0.176 0.000 1.028 293 D HN -0.182 nan 8.370 nan 0.000 0.492 294 F N 0.797 120.844 119.950 0.162 0.000 2.380 294 F HA 0.423 4.951 4.527 0.001 0.000 0.325 294 F C 0.745 176.647 175.800 0.170 0.000 1.136 294 F CA -0.510 57.556 58.000 0.111 0.000 1.171 294 F CB 1.070 40.103 39.000 0.056 0.000 1.230 294 F HN -0.103 nan 8.300 nan 0.000 0.554 295 D N 0.674 121.166 120.400 0.153 0.000 2.661 295 D HA 0.272 4.912 4.640 0.001 0.000 0.228 295 D C 0.768 177.110 176.300 0.069 0.000 1.183 295 D CA -0.454 53.626 54.000 0.133 0.000 0.844 295 D CB 1.347 42.184 40.800 0.061 0.000 1.555 295 D HN 0.252 nan 8.370 nan 0.000 0.453 296 M N 1.392 121.041 119.600 0.081 0.000 2.089 296 M HA -0.175 4.305 4.480 0.001 0.000 0.257 296 M C 1.434 177.736 176.300 0.003 0.000 1.071 296 M CA 1.589 56.911 55.300 0.037 0.000 1.096 296 M CB -0.921 31.715 32.600 0.060 0.000 1.330 296 M HN 0.349 nan 8.290 nan 0.000 0.403 297 K N 0.781 121.175 120.400 -0.011 0.000 2.442 297 K HA -0.105 4.216 4.320 0.001 0.000 0.199 297 K C 1.125 177.673 176.600 -0.087 0.000 1.044 297 K CA 0.863 57.125 56.287 -0.041 0.000 0.941 297 K CB -0.310 32.165 32.500 -0.041 0.000 0.759 297 K HN 0.376 nan 8.250 nan 0.000 0.472 298 D N -0.605 119.710 120.400 -0.141 0.000 2.339 298 D HA 0.072 4.713 4.640 0.001 0.000 0.217 298 D C -0.062 176.180 176.300 -0.097 0.000 1.050 298 D CA 0.344 54.185 54.000 -0.265 0.000 0.856 298 D CB 0.543 40.886 40.800 -0.761 0.000 0.922 298 D HN 0.167 nan 8.370 nan 0.000 0.518 299 I N 1.249 121.815 120.570 -0.007 0.000 2.410 299 I HA 0.201 4.371 4.170 0.001 0.000 0.286 299 I C -0.024 176.096 176.117 0.006 0.000 1.009 299 I CA -0.564 60.754 61.300 0.030 0.000 1.111 299 I CB 1.717 39.756 38.000 0.065 0.000 1.262 299 I HN -0.503 nan 8.210 nan 0.000 0.443 300 K N 6.646 127.023 120.400 -0.038 0.000 2.244 300 K HA 0.542 4.863 4.320 0.001 0.000 0.260 300 K C -1.190 175.333 176.600 -0.128 0.000 0.951 300 K CA -0.803 55.452 56.287 -0.053 0.000 0.826 300 K CB 2.825 35.287 32.500 -0.064 0.000 1.108 300 K HN 0.463 nan 8.250 nan 0.000 0.433 301 L N 5.180 126.313 121.223 -0.150 0.000 2.280 301 L HA 0.355 4.695 4.340 0.001 0.000 0.287 301 L C -1.420 175.334 176.870 -0.193 0.000 1.023 301 L CA -0.951 53.682 54.840 -0.346 0.000 0.819 301 L CB 0.885 42.563 42.059 -0.635 0.000 1.212 301 L HN 0.438 nan 8.230 nan 0.000 0.420 302 L N 4.747 125.874 121.223 -0.161 0.000 2.307 302 L HA 0.418 4.759 4.340 0.001 0.000 0.284 302 L C 0.313 177.165 176.870 -0.030 0.000 1.023 302 L CA 0.019 54.815 54.840 -0.075 0.000 0.810 302 L CB 1.044 43.064 42.059 -0.065 0.000 1.231 302 L HN 0.677 nan 8.230 nan 0.000 0.423 303 N N 1.782 120.485 118.700 0.004 0.000 2.771 303 N HA -0.284 4.456 4.740 0.001 0.000 0.249 303 N C -1.232 174.331 175.510 0.089 0.000 1.069 303 N CA 0.372 53.438 53.050 0.027 0.000 0.688 303 N CB -1.269 37.230 38.487 0.020 0.000 0.928 303 N HN 0.466 nan 8.380 nan 0.000 0.551 304 Y N 1.361 121.619 120.300 -0.070 0.000 2.328 304 Y HA 0.499 5.049 4.550 0.001 0.000 0.337 304 Y C -0.454 175.421 175.900 -0.042 0.000 1.008 304 Y CA -1.505 56.557 58.100 -0.065 0.000 1.129 304 Y CB 1.232 39.629 38.460 -0.106 0.000 1.185 304 Y HN 0.138 nan 8.280 nan 0.000 0.476 305 D N 8.685 128.871 120.400 -0.356 0.000 2.441 305 D HA 0.327 4.968 4.640 0.001 0.000 0.287 305 D C -2.890 173.154 176.300 -0.426 0.000 1.198 305 D CA -1.818 51.971 54.000 -0.351 0.000 0.894 305 D CB 0.865 41.565 40.800 -0.167 0.000 1.070 305 D HN 0.280 nan 8.370 nan 0.000 0.499 306 P HA 0.158 nan 4.420 nan 0.000 0.279 306 P C -0.484 176.724 177.300 -0.153 0.000 1.252 306 P CA -0.427 62.458 63.100 -0.358 0.000 0.811 306 P CB 0.955 32.382 31.700 -0.454 0.000 1.035 307 Y N 1.228 121.464 120.300 -0.105 0.000 2.357 307 Y HA 0.131 4.682 4.550 0.001 0.000 0.340 307 Y C -1.089 174.790 175.900 -0.035 0.000 1.260 307 Y CA -1.490 56.583 58.100 -0.046 0.000 1.425 307 Y CB -0.821 37.637 38.460 -0.003 0.000 1.326 307 Y HN 0.336 nan 8.280 nan 0.000 0.580 308 P HA -0.073 nan 4.420 nan 0.000 0.268 308 P C -0.777 176.586 177.300 0.106 0.000 1.189 308 P CA 0.043 63.198 63.100 0.092 0.000 0.771 308 P CB 0.417 32.169 31.700 0.086 0.000 0.822 309 A N 3.018 125.888 122.820 0.083 0.000 2.406 309 A HA 0.323 4.644 4.320 0.001 0.000 0.243 309 A C 0.430 178.082 177.584 0.112 0.000 1.082 309 A CA -0.140 51.951 52.037 0.090 0.000 0.786 309 A CB -0.340 18.707 19.000 0.078 0.000 1.029 309 A HN 0.501 nan 8.150 nan 0.000 0.495 310 I N 1.702 122.357 120.570 0.142 0.000 2.406 310 I HA 0.275 4.446 4.170 0.001 0.000 0.290 310 I C 0.242 176.486 176.117 0.212 0.000 0.999 310 I CA -0.640 60.777 61.300 0.195 0.000 1.124 310 I CB 1.647 39.828 38.000 0.301 0.000 1.289 310 I HN 0.581 nan 8.210 nan 0.000 0.441 311 K N 5.626 126.130 120.400 0.173 0.000 2.130 311 K HA 0.830 5.151 4.320 0.001 0.000 0.268 311 K C -1.273 175.448 176.600 0.200 0.000 0.983 311 K CA -0.240 56.145 56.287 0.163 0.000 0.893 311 K CB 1.835 34.404 32.500 0.114 0.000 1.066 311 K HN 0.767 nan 8.250 nan 0.000 0.450 312 A N 4.852 127.806 122.820 0.223 0.000 2.547 312 A HA 0.511 4.832 4.320 0.001 0.000 0.297 312 A C -2.738 174.982 177.584 0.225 0.000 1.056 312 A CA -1.313 50.868 52.037 0.239 0.000 0.688 312 A CB 1.274 20.459 19.000 0.308 0.000 1.282 312 A HN 0.595 nan 8.150 nan 0.000 0.400 313 P HA 0.174 nan 4.420 nan 0.000 0.265 313 P C -0.198 177.255 177.300 0.255 0.000 1.193 313 P CA 0.216 63.435 63.100 0.199 0.000 0.765 313 P CB 0.609 32.394 31.700 0.142 0.000 0.823 314 V N 3.423 123.419 119.914 0.135 0.000 2.446 314 V HA 0.186 4.307 4.120 0.001 0.000 0.276 314 V C 1.096 177.177 176.094 -0.022 0.000 1.030 314 V CA -0.138 62.208 62.300 0.075 0.000 1.033 314 V CB 0.058 31.893 31.823 0.021 0.000 0.993 314 V HN 0.712 nan 8.190 nan 0.000 0.477 315 A N 6.549 129.263 122.820 -0.176 0.000 2.362 315 A HA 0.713 5.034 4.320 0.001 0.000 0.276 315 A C -0.102 177.328 177.584 -0.256 0.000 1.153 315 A CA -0.166 51.678 52.037 -0.322 0.000 0.813 315 A CB 0.395 18.909 19.000 -0.810 0.000 1.081 315 A HN 1.241 nan 8.150 nan 0.000 0.507 316 V N 0.000 119.854 119.914 -0.100 0.000 2.409 316 V HA 0.000 4.121 4.120 0.001 0.000 0.244 316 V CA 0.000 62.255 62.300 -0.074 0.000 1.235 316 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556