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 1pre_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN HSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDXXXP QSGYDVTLRY DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LXXXXXXXXX XXXXXXXXGL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPAANQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.500 176.600 -0.167 0.000 1.382 2 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 2 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 3 P HA 0.260 nan 4.420 nan 0.000 0.271 3 P C -1.028 175.954 177.300 -0.529 0.000 1.216 3 P CA -0.496 62.402 63.100 -0.337 0.000 0.771 3 P CB 0.485 31.973 31.700 -0.353 0.000 0.864 4 V N 4.025 123.655 119.914 -0.472 0.000 2.439 4 V HA 0.187 4.305 4.120 -0.003 0.000 0.282 4 V C -0.648 175.271 176.094 -0.291 0.000 1.039 4 V CA -0.428 61.545 62.300 -0.545 0.000 0.913 4 V CB 0.489 31.985 31.823 -0.545 0.000 0.983 4 V HN 0.387 nan 8.190 nan 0.000 0.460 5 Y N 6.514 126.969 120.300 0.259 0.000 2.356 5 Y HA 0.387 4.936 4.550 -0.003 0.000 0.334 5 Y C -1.502 174.545 175.900 0.244 0.000 0.958 5 Y CA -2.952 55.280 58.100 0.220 0.000 1.196 5 Y CB 1.338 39.929 38.460 0.219 0.000 1.137 5 Y HN 0.493 nan 8.280 nan 0.000 0.485 6 P HA -0.174 nan 4.420 nan 0.000 0.222 6 P C 0.779 178.154 177.300 0.125 0.000 1.142 6 P CA 1.606 64.780 63.100 0.123 0.000 0.788 6 P CB 0.324 32.035 31.700 0.017 0.000 0.767 7 D N -0.763 119.722 120.400 0.142 0.000 2.347 7 D HA -0.114 4.524 4.640 -0.003 0.000 0.213 7 D C 1.358 177.721 176.300 0.104 0.000 0.985 7 D CA 0.590 54.642 54.000 0.085 0.000 0.879 7 D CB -0.392 40.431 40.800 0.037 0.000 0.919 7 D HN 0.287 nan 8.370 nan 0.000 0.526 8 Q N 0.219 120.115 119.800 0.160 0.000 2.319 8 Q HA 0.234 4.572 4.340 -0.003 0.000 0.209 8 Q C 0.730 176.788 176.000 0.097 0.000 0.884 8 Q CA -0.257 55.584 55.803 0.063 0.000 0.938 8 Q CB 1.042 29.717 28.738 -0.104 0.000 1.098 8 Q HN 0.282 nan 8.270 nan 0.000 0.517 9 L N 1.348 122.712 121.223 0.234 0.000 2.499 9 L HA 0.069 4.407 4.340 -0.003 0.000 0.281 9 L C 0.190 177.192 176.870 0.219 0.000 1.234 9 L CA 0.456 55.480 54.840 0.307 0.000 0.839 9 L CB 0.178 42.351 42.059 0.189 0.000 1.104 9 L HN -0.017 nan 8.230 nan 0.000 0.500 10 R N 1.163 121.784 120.500 0.202 0.000 2.643 10 R HA 0.618 4.956 4.340 -0.003 0.000 0.269 10 R C -1.842 174.278 176.300 -0.299 0.000 1.037 10 R CA -0.649 55.358 56.100 -0.154 0.000 0.894 10 R CB 1.599 31.577 30.300 -0.537 0.000 1.238 10 R HN 0.417 nan 8.270 nan 0.000 0.459 11 L N 3.320 124.144 121.223 -0.665 0.000 2.322 11 L HA 0.660 4.998 4.340 -0.003 0.000 0.281 11 L C -1.503 174.821 176.870 -0.911 0.000 1.014 11 L CA -0.084 54.267 54.840 -0.814 0.000 0.815 11 L CB 0.978 42.387 42.059 -1.083 0.000 1.247 11 L HN 0.548 nan 8.230 nan 0.000 0.421 12 F N 1.272 121.064 119.950 -0.263 0.000 2.557 12 F HA 0.559 5.084 4.527 -0.003 0.000 0.336 12 F C 0.547 176.252 175.800 -0.157 0.000 1.058 12 F CA -0.500 57.393 58.000 -0.178 0.000 0.988 12 F CB 2.081 41.009 39.000 -0.121 0.000 1.275 12 F HN 0.437 nan 8.300 nan 0.000 0.488 13 S N 1.032 116.774 115.700 0.069 0.000 2.272 13 S HA 0.450 4.918 4.470 -0.003 0.000 0.207 13 S C -0.773 173.850 174.600 0.038 0.000 1.336 13 S CA -0.491 57.716 58.200 0.011 0.000 1.259 13 S CB -0.823 62.357 63.200 -0.034 0.000 1.130 13 S HN 0.571 nan 8.310 nan 0.000 0.444 14 L N 1.837 123.096 121.223 0.059 0.000 3.108 14 L HA 0.656 4.994 4.340 -0.003 0.000 0.251 14 L C 1.057 177.936 176.870 0.015 0.000 1.315 14 L CA -0.116 54.744 54.840 0.033 0.000 1.048 14 L CB -0.238 41.834 42.059 0.023 0.000 1.432 14 L HN 0.798 nan 8.230 nan 0.000 0.543 15 G N 0.398 109.206 108.800 0.013 0.000 2.685 15 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.387 15 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.387 15 G C -0.706 174.201 174.900 0.012 0.000 1.324 15 G CA -0.728 44.377 45.100 0.008 0.000 0.878 15 G HN 0.264 nan 8.290 nan 0.000 0.527 16 Q N 0.728 120.534 119.800 0.010 0.000 2.307 16 Q HA 0.433 4.771 4.340 -0.003 0.000 0.261 16 Q C 1.434 177.447 176.000 0.022 0.000 1.051 16 Q CA 1.238 57.050 55.803 0.016 0.000 0.911 16 Q CB -0.216 28.528 28.738 0.010 0.000 1.227 16 Q HN 2.502 nan 8.270 nan 0.000 0.418 17 G N 2.630 111.452 108.800 0.036 0.000 2.155 17 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.257 17 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.257 17 G C -0.149 174.770 174.900 0.032 0.000 0.983 17 G CA 0.202 45.330 45.100 0.046 0.000 0.676 17 G HN 0.531 nan 8.290 nan 0.000 0.528 18 V N 0.919 120.843 119.914 0.016 0.000 2.333 18 V HA 0.465 4.583 4.120 -0.003 0.000 0.274 18 V C 1.022 177.083 176.094 -0.055 0.000 1.028 18 V CA -0.774 61.516 62.300 -0.018 0.000 0.851 18 V CB 0.965 32.776 31.823 -0.019 0.000 1.000 18 V HN 0.410 nan 8.190 nan 0.000 0.456 19 c N 3.751 122.272 118.600 -0.131 0.000 2.347 19 c HA 0.770 5.338 4.570 -0.003 0.000 0.366 19 c C 1.415 175.046 174.090 -0.764 0.000 1.241 19 c CA -0.299 55.793 56.329 -0.395 0.000 2.360 19 c CB 1.143 43.556 42.510 -0.162 0.000 2.290 19 c HN 1.017 nan 8.230 nan 0.000 0.587 20 G N 0.243 107.931 108.800 -1.854 0.000 2.621 20 G HA2 0.340 4.299 3.960 -0.003 0.000 0.271 20 G HA3 0.340 4.299 3.960 -0.003 0.000 0.271 20 G C -0.645 174.053 174.900 -0.338 0.000 1.236 20 G CA 0.023 44.529 45.100 -0.991 0.000 0.958 20 G HN 0.786 nan 8.290 nan 0.000 0.512 21 D N -0.650 119.686 120.400 -0.107 0.000 2.458 21 D HA 0.112 4.750 4.640 -0.003 0.000 0.243 21 D C 0.704 176.978 176.300 -0.044 0.000 1.146 21 D CA 0.498 54.470 54.000 -0.048 0.000 0.877 21 D CB 0.338 41.121 40.800 -0.028 0.000 1.176 21 D HN 0.474 nan 8.370 nan 0.000 0.461 22 K N 1.027 121.359 120.400 -0.113 0.000 3.423 22 K HA -0.223 4.095 4.320 -0.003 0.000 0.306 22 K C -0.962 175.377 176.600 -0.436 0.000 1.331 22 K CA 0.557 56.701 56.287 -0.238 0.000 0.905 22 K CB -1.636 30.710 32.500 -0.257 0.000 1.332 22 K HN 0.438 nan 8.250 nan 0.000 0.473 23 Y N 0.700 120.972 120.300 -0.047 0.000 2.536 23 Y HA 0.513 5.061 4.550 -0.003 0.000 0.347 23 Y C 0.205 176.108 175.900 0.005 0.000 1.000 23 Y CA -0.982 57.120 58.100 0.004 0.000 1.051 23 Y CB 1.666 40.124 38.460 -0.003 0.000 1.259 23 Y HN 0.091 nan 8.280 nan 0.000 0.468 24 R N 0.662 121.331 120.500 0.280 0.000 2.698 24 R HA 0.707 5.045 4.340 -0.003 0.000 0.275 24 R C -3.432 173.002 176.300 0.224 0.000 1.001 24 R CA -2.364 53.846 56.100 0.183 0.000 0.896 24 R CB 1.790 32.173 30.300 0.139 0.000 1.218 24 R HN 0.214 nan 8.270 nan 0.000 0.462 25 P HA -0.015 nan 4.420 nan 0.000 0.266 25 P C -0.541 176.861 177.300 0.169 0.000 1.195 25 P CA -0.338 62.869 63.100 0.179 0.000 0.768 25 P CB 0.597 32.378 31.700 0.136 0.000 0.838 26 V N 2.807 122.832 119.914 0.185 0.000 2.583 26 V HA 0.202 4.320 4.120 -0.003 0.000 0.287 26 V C 0.709 176.845 176.094 0.070 0.000 1.051 26 V CA -0.476 61.890 62.300 0.111 0.000 1.010 26 V CB 0.445 32.331 31.823 0.105 0.000 0.988 26 V HN 0.619 nan 8.190 nan 0.000 0.478 27 N N 3.616 122.319 118.700 0.005 0.000 2.508 27 N HA 0.256 4.994 4.740 -0.003 0.000 0.285 27 N C 0.903 176.344 175.510 -0.115 0.000 1.144 27 N CA -0.823 52.215 53.050 -0.019 0.000 0.978 27 N CB 0.835 39.311 38.487 -0.019 0.000 1.180 27 N HN 0.593 nan 8.380 nan 0.000 0.484 28 R N 0.913 121.277 120.500 -0.227 0.000 2.119 28 R HA -0.255 4.083 4.340 -0.003 0.000 0.246 28 R C 0.736 176.834 176.300 -0.337 0.000 1.146 28 R CA 2.022 57.851 56.100 -0.452 0.000 0.962 28 R CB -0.185 29.480 30.300 -1.059 0.000 0.863 28 R HN 0.810 nan 8.270 nan 0.000 0.442 29 E N -0.444 119.606 120.200 -0.250 0.000 2.347 29 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 29 E C 1.664 178.161 176.600 -0.171 0.000 1.008 29 E CA 1.165 57.449 56.400 -0.194 0.000 0.852 29 E CB 0.203 29.816 29.700 -0.145 0.000 0.783 29 E HN 0.567 nan 8.360 nan 0.000 0.505 30 E N 0.390 120.488 120.200 -0.169 0.000 2.102 30 E HA 0.014 4.362 4.350 -0.003 0.000 0.190 30 E C 2.108 178.597 176.600 -0.186 0.000 0.971 30 E CA 0.569 56.859 56.400 -0.183 0.000 0.821 30 E CB -0.001 29.577 29.700 -0.203 0.000 0.777 30 E HN 0.182 nan 8.360 nan 0.000 0.460 31 A N 1.526 124.242 122.820 -0.174 0.000 1.908 31 A HA -0.310 4.008 4.320 -0.003 0.000 0.218 31 A C 2.194 179.673 177.584 -0.176 0.000 1.181 31 A CA 1.976 53.907 52.037 -0.177 0.000 0.627 31 A CB -0.579 18.335 19.000 -0.143 0.000 0.818 31 A HN 0.153 nan 8.150 nan 0.000 0.445 32 Q N 0.982 120.673 119.800 -0.181 0.000 2.077 32 Q HA -0.199 4.139 4.340 -0.003 0.000 0.206 32 Q C 2.201 178.118 176.000 -0.138 0.000 0.989 32 Q CA 3.003 58.708 55.803 -0.163 0.000 0.853 32 Q CB -0.556 28.074 28.738 -0.180 0.000 0.907 32 Q HN 0.751 nan 8.270 nan 0.000 0.418 33 S N -1.066 114.550 115.700 -0.141 0.000 2.399 33 S HA -0.106 4.362 4.470 -0.003 0.000 0.231 33 S C 1.404 175.933 174.600 -0.119 0.000 1.022 33 S CA 1.066 59.192 58.200 -0.123 0.000 0.983 33 S CB -0.429 62.693 63.200 -0.131 0.000 0.803 33 S HN 0.484 nan 8.310 nan 0.000 0.480 34 V N -1.735 118.095 119.914 -0.140 0.000 3.043 34 V HA 0.513 4.631 4.120 -0.003 0.000 0.357 34 V C 1.480 177.482 176.094 -0.154 0.000 1.372 34 V CA -0.323 61.896 62.300 -0.135 0.000 1.214 34 V CB -0.419 31.318 31.823 -0.145 0.000 1.224 34 V HN 0.251 nan 8.190 nan 0.000 0.507 35 K N 2.598 122.914 120.400 -0.139 0.000 2.032 35 K HA -0.252 4.066 4.320 -0.003 0.000 0.218 35 K C 2.461 178.985 176.600 -0.127 0.000 1.054 35 K CA 2.840 59.046 56.287 -0.135 0.000 0.941 35 K CB -0.445 31.994 32.500 -0.101 0.000 0.720 35 K HN 0.795 nan 8.250 nan 0.000 0.449 36 S N 0.383 116.023 115.700 -0.100 0.000 2.389 36 S HA -0.257 4.211 4.470 -0.003 0.000 0.231 36 S C 1.665 176.205 174.600 -0.100 0.000 1.052 36 S CA 1.992 60.141 58.200 -0.085 0.000 1.053 36 S CB -0.872 62.286 63.200 -0.070 0.000 0.886 36 S HN 0.411 nan 8.310 nan 0.000 0.456 37 N N 1.644 120.270 118.700 -0.123 0.000 2.173 37 N HA 0.217 4.955 4.740 -0.003 0.000 0.184 37 N C 1.771 177.146 175.510 -0.224 0.000 1.025 37 N CA 1.354 54.319 53.050 -0.141 0.000 0.852 37 N CB -0.410 37.995 38.487 -0.137 0.000 0.998 37 N HN 0.392 nan 8.380 nan 0.000 0.427 38 I N 0.253 120.623 120.570 -0.334 0.000 2.099 38 I HA -0.250 3.918 4.170 -0.003 0.000 0.239 38 I C 1.883 177.826 176.117 -0.290 0.000 1.066 38 I CA 1.022 61.968 61.300 -0.590 0.000 1.324 38 I CB -0.542 37.025 38.000 -0.722 0.000 1.037 38 I HN -0.012 nan 8.210 nan 0.000 0.401 39 V N 1.405 121.224 119.914 -0.158 0.000 2.324 39 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 39 V C 2.586 178.666 176.094 -0.024 0.000 1.060 39 V CA 2.300 64.574 62.300 -0.044 0.000 1.042 39 V CB -1.484 30.315 31.823 -0.040 0.000 0.650 39 V HN 0.632 nan 8.190 nan 0.000 0.450 40 G N -1.324 107.443 108.800 -0.055 0.000 2.470 40 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.220 40 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.220 40 G C 1.456 176.354 174.900 -0.003 0.000 1.121 40 G CA 0.695 45.773 45.100 -0.036 0.000 0.766 40 G HN 0.490 nan 8.290 nan 0.000 0.553 41 M N -0.029 119.582 119.600 0.018 0.000 2.495 41 M HA 0.407 4.885 4.480 -0.003 0.000 0.237 41 M C 0.464 176.889 176.300 0.209 0.000 1.131 41 M CA 0.201 55.571 55.300 0.118 0.000 1.032 41 M CB 0.263 32.957 32.600 0.157 0.000 1.513 41 M HN 0.063 nan 8.290 nan 0.000 0.488 42 M N -0.697 119.003 119.600 0.167 0.000 2.508 42 M HA 0.440 4.918 4.480 -0.003 0.000 0.327 42 M C 0.635 176.981 176.300 0.077 0.000 1.160 42 M CA -0.797 54.607 55.300 0.172 0.000 0.980 42 M CB 1.535 34.268 32.600 0.221 0.000 1.693 42 M HN 0.106 nan 8.290 nan 0.000 0.452 43 G N 0.708 109.547 108.800 0.065 0.000 2.647 43 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.234 43 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.234 43 G C 0.473 175.357 174.900 -0.027 0.000 1.252 43 G CA -0.144 44.971 45.100 0.025 0.000 0.846 43 G HN 0.910 nan 8.290 nan 0.000 0.589 44 Q N 0.286 120.004 119.800 -0.136 0.000 2.096 44 Q HA -0.161 4.177 4.340 -0.003 0.000 0.208 44 Q C 1.261 176.952 176.000 -0.514 0.000 0.993 44 Q CA 2.221 57.777 55.803 -0.411 0.000 0.862 44 Q CB -0.196 28.203 28.738 -0.565 0.000 0.915 44 Q HN 0.724 nan 8.270 nan 0.000 0.416 45 W N 0.957 122.274 121.300 0.029 0.000 2.862 45 W HA 0.384 5.042 4.660 -0.003 0.000 0.426 45 W C -0.146 176.577 176.519 0.340 0.000 0.950 45 W CA -0.944 56.469 57.345 0.114 0.000 2.150 45 W CB 0.269 29.720 29.460 -0.015 0.000 1.161 45 W HN 0.147 nan 8.180 nan 0.000 0.696 46 Q N 1.641 121.651 119.800 0.351 0.000 2.340 46 Q HA 0.377 4.715 4.340 -0.003 0.000 0.249 46 Q C -0.159 175.988 176.000 0.244 0.000 0.957 46 Q CA 0.300 56.253 55.803 0.249 0.000 0.882 46 Q CB 0.837 29.669 28.738 0.156 0.000 1.235 46 Q HN 0.147 nan 8.270 nan 0.000 0.439 47 I N 2.011 122.670 120.570 0.148 0.000 2.466 47 I HA 0.352 4.521 4.170 -0.003 0.000 0.289 47 I C -0.763 175.397 176.117 0.071 0.000 1.026 47 I CA -0.685 60.668 61.300 0.088 0.000 1.078 47 I CB 2.052 40.058 38.000 0.011 0.000 1.249 47 I HN 0.471 nan 8.210 nan 0.000 0.429 48 S N 2.842 118.606 115.700 0.106 0.000 2.526 48 S HA 0.669 5.137 4.470 -0.003 0.000 0.293 48 S C 0.129 174.804 174.600 0.124 0.000 1.092 48 S CA -0.618 57.618 58.200 0.060 0.000 0.980 48 S CB 2.265 65.462 63.200 -0.005 0.000 1.048 48 S HN 0.840 nan 8.310 nan 0.000 0.483 49 G N 1.473 110.318 108.800 0.075 0.000 2.539 49 G HA2 0.594 4.552 3.960 -0.003 0.000 0.258 49 G HA3 0.594 4.552 3.960 -0.003 0.000 0.258 49 G C -0.600 174.413 174.900 0.188 0.000 1.202 49 G CA -0.219 44.954 45.100 0.122 0.000 0.851 49 G HN 0.572 nan 8.290 nan 0.000 0.556 50 L N -0.117 121.227 121.223 0.203 0.000 2.161 50 L HA 0.746 5.084 4.340 -0.003 0.000 0.248 50 L C 0.502 177.488 176.870 0.193 0.000 1.088 50 L CA -1.370 53.598 54.840 0.212 0.000 0.987 50 L CB 1.320 43.496 42.059 0.195 0.000 1.563 50 L HN 0.595 nan 8.230 nan 0.000 0.472 51 A N 0.196 123.124 122.820 0.181 0.000 2.331 51 A HA 0.517 4.835 4.320 -0.003 0.000 0.283 51 A C -0.105 177.627 177.584 0.246 0.000 1.142 51 A CA -0.135 52.004 52.037 0.170 0.000 0.812 51 A CB 0.094 19.169 19.000 0.125 0.000 1.074 51 A HN 0.810 nan 8.150 nan 0.000 0.497 52 N N 0.630 119.432 118.700 0.171 0.000 2.862 52 N HA -0.154 4.584 4.740 -0.003 0.000 0.246 52 N C 0.658 176.204 175.510 0.061 0.000 1.101 52 N CA 1.729 54.862 53.050 0.138 0.000 0.679 52 N CB -1.474 37.129 38.487 0.194 0.000 0.986 52 N HN 2.175 nan 8.380 nan 0.000 0.557 53 G N -1.587 107.235 108.800 0.038 0.000 2.221 53 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.265 53 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.265 53 G C 0.032 174.852 174.900 -0.132 0.000 1.041 53 G CA 0.721 45.783 45.100 -0.063 0.000 0.807 53 G HN 0.486 nan 8.290 nan 0.000 0.502 54 W N -2.060 119.251 121.300 0.019 0.000 2.703 54 W HA 0.775 5.434 4.660 -0.003 0.000 0.359 54 W C 0.152 176.689 176.519 0.030 0.000 1.168 54 W CA -1.022 56.335 57.345 0.020 0.000 1.177 54 W CB 1.883 31.356 29.460 0.022 0.000 1.434 54 W HN 0.217 nan 8.180 nan 0.000 0.618 55 V N 1.811 121.954 119.914 0.382 0.000 3.178 55 V HA 0.478 4.596 4.120 -0.003 0.000 0.302 55 V C -1.412 174.799 176.094 0.194 0.000 1.262 55 V CA -1.262 61.170 62.300 0.221 0.000 1.030 55 V CB 2.494 34.395 31.823 0.131 0.000 1.074 55 V HN 0.422 nan 8.190 nan 0.000 0.438 56 I N 3.745 124.419 120.570 0.173 0.000 2.465 56 I HA 0.556 4.724 4.170 -0.003 0.000 0.291 56 I C -0.659 175.544 176.117 0.143 0.000 1.014 56 I CA -0.629 60.758 61.300 0.145 0.000 1.093 56 I CB 1.695 39.770 38.000 0.125 0.000 1.267 56 I HN 0.604 nan 8.210 nan 0.000 0.431 57 M N 5.826 125.495 119.600 0.114 0.000 2.367 57 M HA 0.389 4.867 4.480 -0.003 0.000 0.339 57 M C 0.748 177.178 176.300 0.216 0.000 1.177 57 M CA -0.556 54.824 55.300 0.133 0.000 1.068 57 M CB 1.221 33.862 32.600 0.069 0.000 1.602 57 M HN 0.662 nan 8.290 nan 0.000 0.457 58 G N 2.098 111.082 108.800 0.307 0.000 2.846 58 G HA2 0.071 4.029 3.960 -0.003 0.000 0.257 58 G HA3 0.071 4.029 3.960 -0.003 0.000 0.257 58 G C -1.650 173.314 174.900 0.107 0.000 1.253 58 G CA -0.801 44.422 45.100 0.204 0.000 0.918 58 G HN 0.542 nan 8.290 nan 0.000 0.597 59 P HA -0.031 nan 4.420 nan 0.000 0.223 59 P C 1.711 178.891 177.300 -0.200 0.000 1.151 59 P CA 1.397 64.444 63.100 -0.089 0.000 0.787 59 P CB 0.009 31.639 31.700 -0.115 0.000 0.788 60 G N -1.191 107.347 108.800 -0.436 0.000 2.484 60 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.218 60 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.218 60 G C 0.720 175.394 174.900 -0.377 0.000 1.130 60 G CA 0.286 44.862 45.100 -0.872 0.000 0.784 60 G HN 0.248 nan 8.290 nan 0.000 0.543 61 Y N -0.527 119.790 120.300 0.027 0.000 2.571 61 Y HA 0.298 4.846 4.550 -0.003 0.000 0.275 61 Y C 1.264 177.214 175.900 0.084 0.000 1.179 61 Y CA -0.424 57.778 58.100 0.170 0.000 1.242 61 Y CB -0.180 38.409 38.460 0.215 0.000 1.126 61 Y HN 0.281 nan 8.280 nan 0.000 0.524 62 N N -0.240 118.543 118.700 0.139 0.000 2.925 62 N HA -0.192 4.546 4.740 -0.003 0.000 0.244 62 N C 0.951 176.502 175.510 0.069 0.000 1.000 62 N CA 0.249 53.345 53.050 0.076 0.000 0.895 62 N CB -1.023 37.513 38.487 0.082 0.000 1.119 62 N HN 0.658 nan 8.380 nan 0.000 0.569 63 G N 0.999 109.854 108.800 0.091 0.000 2.249 63 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.273 63 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.273 63 G C -0.169 174.764 174.900 0.055 0.000 1.036 63 G CA 1.002 46.139 45.100 0.062 0.000 0.824 63 G HN 0.847 nan 8.290 nan 0.000 0.504 64 E N -0.517 119.734 120.200 0.085 0.000 2.313 64 E HA 0.585 4.933 4.350 -0.003 0.000 0.276 64 E C 0.109 176.751 176.600 0.070 0.000 1.031 64 E CA -0.975 55.466 56.400 0.068 0.000 0.857 64 E CB 1.272 31.025 29.700 0.088 0.000 1.040 64 E HN 0.330 nan 8.360 nan 0.000 0.408 65 I N 3.672 124.271 120.570 0.048 0.000 2.307 65 I HA 0.242 4.410 4.170 -0.003 0.000 0.289 65 I C 0.035 176.267 176.117 0.191 0.000 1.021 65 I CA -0.455 60.883 61.300 0.062 0.000 1.224 65 I CB 0.532 38.476 38.000 -0.094 0.000 1.376 65 I HN 0.604 nan 8.210 nan 0.000 0.470 66 K N 6.247 126.863 120.400 0.360 0.000 2.509 66 K HA 0.678 4.996 4.320 -0.003 0.000 0.266 66 K C -3.149 173.721 176.600 0.450 0.000 0.987 66 K CA -2.136 54.461 56.287 0.517 0.000 0.868 66 K CB 1.942 34.574 32.500 0.221 0.000 1.421 66 K HN -0.012 nan 8.250 nan 0.000 0.444 67 P HA 0.126 nan 4.420 nan 0.000 0.264 67 P C -0.490 176.728 177.300 -0.137 0.000 1.183 67 P CA 0.557 63.386 63.100 -0.452 0.000 0.763 67 P CB 0.694 32.038 31.700 -0.592 0.000 0.807 68 G N 0.844 109.577 108.800 -0.112 0.000 2.340 68 G HA2 0.518 4.476 3.960 -0.003 0.000 0.299 68 G HA3 0.518 4.476 3.960 -0.003 0.000 0.299 68 G C -1.695 173.189 174.900 -0.026 0.000 1.291 68 G CA -0.354 44.718 45.100 -0.046 0.000 0.841 68 G HN 0.384 nan 8.290 nan 0.000 0.500 69 T N -0.344 114.205 114.554 -0.009 0.000 2.993 69 T HA 0.804 5.152 4.350 -0.003 0.000 0.312 69 T C -0.606 174.100 174.700 0.009 0.000 1.115 69 T CA 0.462 62.563 62.100 0.001 0.000 1.027 69 T CB 1.508 70.366 68.868 -0.016 0.000 1.116 69 T HN 1.821 nan 8.240 nan 0.000 0.464 70 A N 1.157 123.989 122.820 0.019 0.000 2.594 70 A HA 0.729 5.047 4.320 -0.003 0.000 0.295 70 A C 0.476 178.067 177.584 0.011 0.000 1.071 70 A CA -0.587 51.459 52.037 0.014 0.000 0.685 70 A CB 1.221 20.234 19.000 0.022 0.000 1.285 70 A HN 0.916 nan 8.150 nan 0.000 0.405 71 S N -0.018 115.684 115.700 0.002 0.000 2.660 71 S HA 0.226 4.694 4.470 -0.003 0.000 0.227 71 S C 0.024 174.619 174.600 -0.009 0.000 0.948 71 S CA 0.163 58.363 58.200 0.000 0.000 0.948 71 S CB -1.070 62.130 63.200 -0.001 0.000 0.779 71 S HN 1.073 nan 8.310 nan 0.000 0.487 72 N N -0.369 118.316 118.700 -0.025 0.000 2.287 72 N HA 0.555 5.293 4.740 -0.003 0.000 0.289 72 N C -1.380 174.083 175.510 -0.078 0.000 1.066 72 N CA -0.482 52.527 53.050 -0.069 0.000 0.841 72 N CB 1.506 39.915 38.487 -0.131 0.000 1.599 72 N HN -0.045 nan 8.380 nan 0.000 0.476 73 T N 0.099 114.611 114.554 -0.070 0.000 2.906 73 T HA 0.401 4.749 4.350 -0.003 0.000 0.295 73 T C -1.160 173.498 174.700 -0.070 0.000 1.061 73 T CA -0.442 61.652 62.100 -0.009 0.000 1.000 73 T CB 0.914 69.845 68.868 0.105 0.000 1.103 73 T HN 0.477 nan 8.240 nan 0.000 0.486 74 W N 1.732 123.088 121.300 0.094 0.000 2.342 74 W HA 0.509 5.167 4.660 -0.003 0.000 0.310 74 W C -0.076 176.528 176.519 0.141 0.000 1.128 74 W CA -0.573 56.817 57.345 0.076 0.000 1.322 74 W CB 0.600 30.092 29.460 0.054 0.000 1.251 74 W HN 0.577 nan 8.180 nan 0.000 0.439 75 c N 2.980 121.833 118.600 0.421 0.000 2.505 75 c HA 0.615 5.183 4.570 -0.003 0.000 0.358 75 c C -0.586 173.802 174.090 0.497 0.000 1.226 75 c CA -0.797 55.788 56.329 0.428 0.000 1.900 75 c CB 1.129 43.927 42.510 0.480 0.000 2.306 75 c HN 0.534 nan 8.230 nan 0.000 0.512 76 Y N 0.479 121.007 120.300 0.379 0.000 2.553 76 Y HA 0.515 5.063 4.550 -0.003 0.000 0.347 76 Y C -2.644 173.534 175.900 0.463 0.000 1.019 76 Y CA -2.241 56.084 58.100 0.375 0.000 1.032 76 Y CB 1.629 40.208 38.460 0.198 0.000 1.284 76 Y HN 0.470 nan 8.280 nan 0.000 0.466 77 P HA 0.045 nan 4.420 nan 0.000 0.266 77 P C 0.155 177.416 177.300 -0.065 0.000 1.195 77 P CA 0.598 63.561 63.100 -0.229 0.000 0.768 77 P CB 0.744 32.233 31.700 -0.351 0.000 0.838 78 T N -0.889 113.588 114.554 -0.129 0.000 3.043 78 T HA -0.069 4.279 4.350 -0.003 0.000 0.263 78 T C 0.545 175.212 174.700 -0.055 0.000 1.094 78 T CA 0.692 62.770 62.100 -0.037 0.000 1.127 78 T CB -0.821 68.014 68.868 -0.054 0.000 0.905 78 T HN 0.540 nan 8.240 nan 0.000 0.490 79 N N 1.716 120.342 118.700 -0.122 0.000 3.012 79 N HA 0.356 5.095 4.740 -0.003 0.000 0.270 79 N C -3.124 172.315 175.510 -0.117 0.000 1.469 79 N CA -1.662 51.316 53.050 -0.120 0.000 0.928 79 N CB 0.796 39.191 38.487 -0.153 0.000 1.219 79 N HN 0.139 nan 8.380 nan 0.000 0.492 80 P HA 0.112 nan 4.420 nan 0.000 0.279 80 P C -0.213 177.116 177.300 0.048 0.000 1.239 80 P CA -0.440 62.640 63.100 -0.033 0.000 0.789 80 P CB 1.508 33.240 31.700 0.054 0.000 0.933 81 V N 3.018 122.983 119.914 0.085 0.000 2.479 81 V HA 0.085 4.203 4.120 -0.003 0.000 0.281 81 V C 1.368 177.606 176.094 0.241 0.000 1.031 81 V CA 0.533 62.929 62.300 0.160 0.000 1.038 81 V CB 0.141 32.029 31.823 0.108 0.000 0.981 81 V HN 0.697 nan 8.190 nan 0.000 0.478 82 T N 3.396 118.107 114.554 0.261 0.000 2.880 82 T HA 0.580 4.928 4.350 -0.003 0.000 0.279 82 T C 0.984 175.858 174.700 0.291 0.000 0.990 82 T CA 0.543 62.848 62.100 0.340 0.000 0.938 82 T CB 1.020 70.022 68.868 0.222 0.000 1.206 82 T HN 1.561 nan 8.240 nan 0.000 0.573 83 G N 1.988 110.980 108.800 0.319 0.000 2.323 83 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.292 83 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.292 83 G C -0.017 175.039 174.900 0.259 0.000 1.040 83 G CA 0.524 45.791 45.100 0.280 0.000 0.942 83 G HN 0.793 nan 8.290 nan 0.000 0.506 84 E N -1.018 119.172 120.200 -0.015 0.000 2.436 84 E HA 0.199 4.547 4.350 -0.003 0.000 0.262 84 E C 0.947 177.477 176.600 -0.118 0.000 1.063 84 E CA -0.039 56.277 56.400 -0.140 0.000 0.944 84 E CB 0.859 30.207 29.700 -0.586 0.000 0.950 84 E HN 0.444 nan 8.360 nan 0.000 0.444 85 I N 4.020 124.431 120.570 -0.264 0.000 2.452 85 I HA 0.059 4.227 4.170 -0.003 0.000 0.287 85 I C -1.748 174.208 176.117 -0.269 0.000 1.079 85 I CA -1.710 59.336 61.300 -0.425 0.000 1.387 85 I CB 0.236 37.836 38.000 -0.667 0.000 1.404 85 I HN 0.269 nan 8.210 nan 0.000 0.522 86 P HA -0.005 nan 4.420 nan 0.000 0.277 86 P C -0.573 176.641 177.300 -0.142 0.000 1.269 86 P CA 0.026 63.042 63.100 -0.139 0.000 0.840 86 P CB 0.356 31.988 31.700 -0.115 0.000 1.156 87 T N 0.120 114.612 114.554 -0.103 0.000 3.050 87 T HA 0.456 4.804 4.350 -0.003 0.000 0.310 87 T C -0.267 174.388 174.700 -0.075 0.000 0.978 87 T CA -0.426 61.618 62.100 -0.094 0.000 1.013 87 T CB 0.025 68.847 68.868 -0.077 0.000 1.000 87 T HN 0.079 nan 8.240 nan 0.000 0.447 88 L N 2.056 123.235 121.223 -0.074 0.000 2.431 88 L HA 0.603 4.941 4.340 -0.003 0.000 0.260 88 L C 1.133 177.975 176.870 -0.047 0.000 1.098 88 L CA -0.855 53.950 54.840 -0.058 0.000 0.800 88 L CB 0.747 42.770 42.059 -0.060 0.000 1.210 88 L HN 0.645 nan 8.230 nan 0.000 0.465 89 S N 0.277 115.952 115.700 -0.041 0.000 2.585 89 S HA 0.527 4.995 4.470 -0.003 0.000 0.273 89 S C 0.161 174.743 174.600 -0.029 0.000 1.339 89 S CA -0.801 57.378 58.200 -0.035 0.000 1.028 89 S CB 0.916 64.095 63.200 -0.034 0.000 0.906 89 S HN 0.734 nan 8.310 nan 0.000 0.528 90 A N 1.083 123.889 122.820 -0.024 0.000 2.547 90 A HA 0.364 4.682 4.320 -0.003 0.000 0.233 90 A C -0.097 177.481 177.584 -0.009 0.000 1.067 90 A CA -0.340 51.690 52.037 -0.012 0.000 0.763 90 A CB -0.331 18.665 19.000 -0.008 0.000 1.007 90 A HN 1.028 nan 8.150 nan 0.000 0.506 91 L N 1.534 122.760 121.223 0.004 0.000 2.287 91 L HA 0.487 4.825 4.340 -0.003 0.000 0.287 91 L C -1.138 175.737 176.870 0.008 0.000 1.022 91 L CA -0.253 54.590 54.840 0.003 0.000 0.814 91 L CB 1.355 43.422 42.059 0.013 0.000 1.217 91 L HN 0.591 nan 8.230 nan 0.000 0.420 92 D N 6.101 126.499 120.400 -0.002 0.000 2.193 92 D HA 0.430 5.068 4.640 -0.003 0.000 0.244 92 D C -0.438 175.859 176.300 -0.005 0.000 1.064 92 D CA 0.246 54.245 54.000 -0.002 0.000 0.845 92 D CB 1.956 42.749 40.800 -0.011 0.000 1.148 92 D HN 0.428 nan 8.370 nan 0.000 0.464 93 I N 3.595 124.165 120.570 -0.000 0.000 2.362 93 I HA 0.237 4.405 4.170 -0.003 0.000 0.289 93 I C -2.163 173.939 176.117 -0.025 0.000 0.994 93 I CA -2.012 59.281 61.300 -0.011 0.000 1.158 93 I CB 1.800 39.798 38.000 -0.004 0.000 1.315 93 I HN -0.014 nan 8.210 nan 0.000 0.451 94 P HA -0.008 nan 4.420 nan 0.000 0.270 94 P C -0.642 176.594 177.300 -0.106 0.000 1.227 94 P CA -0.221 62.844 63.100 -0.059 0.000 0.788 94 P CB 0.480 32.141 31.700 -0.065 0.000 0.926 95 D N -0.576 119.748 120.400 -0.126 0.000 2.382 95 D HA 0.465 5.103 4.640 -0.003 0.000 0.240 95 D C 0.535 176.488 176.300 -0.578 0.000 1.146 95 D CA 0.892 54.772 54.000 -0.200 0.000 0.897 95 D CB 0.384 41.184 40.800 0.001 0.000 1.197 95 D HN 0.501 nan 8.370 nan 0.000 0.432 96 G N 1.585 110.030 108.800 -0.592 0.000 2.348 96 G HA2 0.163 4.122 3.960 -0.003 0.000 0.296 96 G HA3 0.163 4.122 3.960 -0.003 0.000 0.296 96 G C -1.307 173.464 174.900 -0.216 0.000 1.258 96 G CA -0.684 44.008 45.100 -0.681 0.000 0.868 96 G HN 0.440 nan 8.290 nan 0.000 0.488 97 D N -0.167 120.178 120.400 -0.092 0.000 2.354 97 D HA 0.248 4.886 4.640 -0.003 0.000 0.247 97 D C 1.420 177.695 176.300 -0.043 0.000 1.138 97 D CA -0.058 53.938 54.000 -0.007 0.000 0.958 97 D CB 1.922 42.734 40.800 0.021 0.000 1.144 97 D HN 0.621 nan 8.370 nan 0.000 0.458 98 E N 0.343 120.518 120.200 -0.041 0.000 2.065 98 E HA -0.218 4.130 4.350 -0.003 0.000 0.201 98 E C 1.704 178.313 176.600 0.016 0.000 1.016 98 E CA 1.287 57.653 56.400 -0.056 0.000 0.818 98 E CB -0.055 29.635 29.700 -0.017 0.000 0.749 98 E HN 0.200 nan 8.360 nan 0.000 0.453 99 V N 1.338 121.291 119.914 0.065 0.000 2.568 99 V HA -0.225 3.893 4.120 -0.003 0.000 0.253 99 V C 1.435 177.636 176.094 0.179 0.000 1.072 99 V CA 2.424 64.829 62.300 0.174 0.000 1.084 99 V CB -0.381 31.522 31.823 0.134 0.000 0.676 99 V HN 0.361 nan 8.190 nan 0.000 0.469 100 D N -0.167 120.271 120.400 0.062 0.000 2.162 100 D HA -0.089 4.550 4.640 -0.003 0.000 0.203 100 D C 2.145 178.462 176.300 0.028 0.000 0.967 100 D CA 1.706 55.731 54.000 0.041 0.000 0.840 100 D CB 0.080 40.850 40.800 -0.049 0.000 0.972 100 D HN 0.590 nan 8.370 nan 0.000 0.482 101 V N -0.485 119.412 119.914 -0.028 0.000 2.453 101 V HA -0.197 3.921 4.120 -0.003 0.000 0.247 101 V C 2.068 178.110 176.094 -0.086 0.000 1.048 101 V CA 1.274 63.544 62.300 -0.049 0.000 1.049 101 V CB -0.759 31.034 31.823 -0.050 0.000 0.672 101 V HN 0.025 nan 8.190 nan 0.000 0.457 102 Q N -0.782 118.943 119.800 -0.125 0.000 2.119 102 Q HA -0.154 4.184 4.340 -0.003 0.000 0.201 102 Q C 2.026 177.742 176.000 -0.473 0.000 0.972 102 Q CA 1.998 57.596 55.803 -0.342 0.000 0.847 102 Q CB -0.313 28.276 28.738 -0.249 0.000 0.903 102 Q HN 0.898 nan 8.270 nan 0.000 0.433 103 W N 2.181 123.189 121.300 -0.487 0.000 2.354 103 W HA -0.200 4.458 4.660 -0.003 0.000 0.315 103 W C 1.657 177.974 176.519 -0.335 0.000 1.206 103 W CA 1.399 58.379 57.345 -0.607 0.000 1.290 103 W CB -0.039 29.208 29.460 -0.354 0.000 1.152 103 W HN 0.090 nan 8.180 nan 0.000 0.489 104 R N 0.008 120.435 120.500 -0.122 0.000 2.127 104 R HA -0.211 4.127 4.340 -0.003 0.000 0.238 104 R C 2.147 178.364 176.300 -0.139 0.000 1.134 104 R CA 1.517 57.592 56.100 -0.041 0.000 0.975 104 R CB -0.957 29.350 30.300 0.011 0.000 0.865 104 R HN 0.239 nan 8.270 nan 0.000 0.447 105 L N 0.576 121.618 121.223 -0.303 0.000 1.960 105 L HA -0.088 4.250 4.340 -0.003 0.000 0.209 105 L C 2.121 178.568 176.870 -0.705 0.000 1.090 105 L CA 1.466 56.061 54.840 -0.408 0.000 0.759 105 L CB -0.710 41.109 42.059 -0.400 0.000 0.892 105 L HN -0.156 nan 8.230 nan 0.000 0.436 106 V N 1.532 120.832 119.914 -1.022 0.000 2.613 106 V HA -0.324 3.795 4.120 -0.003 0.000 0.259 106 V C 2.469 178.039 176.094 -0.873 0.000 1.099 106 V CA 2.034 63.581 62.300 -1.254 0.000 1.115 106 V CB -1.488 29.637 31.823 -1.162 0.000 0.686 106 V HN 0.801 nan 8.190 nan 0.000 0.481 107 H N -1.423 117.038 119.070 -1.014 0.000 2.575 107 H HA 0.114 4.668 4.556 -0.003 0.000 0.267 107 H C 0.635 175.671 175.328 -0.487 0.000 0.966 107 H CA -0.001 55.509 56.048 -0.897 0.000 1.165 107 H CB -0.090 28.763 29.762 -1.516 0.000 1.433 107 H HN 0.414 nan 8.280 nan 0.000 0.544 108 D N 1.767 121.593 120.400 -0.957 0.000 2.346 108 D HA -0.027 4.611 4.640 -0.003 0.000 0.260 108 D C 1.137 177.253 176.300 -0.306 0.000 1.252 108 D CA 0.185 53.761 54.000 -0.708 0.000 0.895 108 D CB 1.535 42.074 40.800 -0.435 0.000 1.097 108 D HN 0.221 nan 8.370 nan 0.000 0.489 109 S N 3.464 119.017 115.700 -0.245 0.000 2.344 109 S HA -0.178 4.290 4.470 -0.003 0.000 0.217 109 S C 1.979 176.540 174.600 -0.065 0.000 1.033 109 S CA 1.492 59.627 58.200 -0.107 0.000 1.017 109 S CB -0.232 62.920 63.200 -0.079 0.000 0.941 109 S HN 0.620 nan 8.310 nan 0.000 0.430 110 A N 2.138 124.913 122.820 -0.075 0.000 1.892 110 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 110 A C 1.833 179.391 177.584 -0.045 0.000 1.188 110 A CA 1.874 53.879 52.037 -0.053 0.000 0.631 110 A CB -0.770 18.196 19.000 -0.057 0.000 0.822 110 A HN 0.747 nan 8.150 nan 0.000 0.447 111 N N -2.968 115.704 118.700 -0.046 0.000 2.280 111 N HA 0.196 4.935 4.740 -0.003 0.000 0.192 111 N C 0.449 175.994 175.510 0.058 0.000 1.109 111 N CA 0.677 53.719 53.050 -0.013 0.000 0.855 111 N CB 0.490 38.967 38.487 -0.018 0.000 0.974 111 N HN 0.591 nan 8.380 nan 0.000 0.482 112 F N 0.005 119.883 119.950 -0.121 0.000 1.827 112 F HA 0.286 4.811 4.527 -0.003 0.000 0.264 112 F C 1.580 177.326 175.800 -0.090 0.000 1.109 112 F CA -0.204 57.730 58.000 -0.110 0.000 1.264 112 F CB -0.231 38.667 39.000 -0.170 0.000 1.648 112 F HN -0.261 nan 8.300 nan 0.000 0.513 113 I N 1.598 122.281 120.570 0.187 0.000 2.163 113 I HA -0.276 3.893 4.170 -0.003 0.000 0.243 113 I C 2.083 178.188 176.117 -0.020 0.000 1.085 113 I CA 1.374 62.727 61.300 0.089 0.000 1.347 113 I CB -0.733 37.300 38.000 0.055 0.000 1.044 113 I HN 0.192 nan 8.210 nan 0.000 0.408 114 K N 0.676 121.074 120.400 -0.004 0.000 1.984 114 K HA -0.096 4.222 4.320 -0.003 0.000 0.209 114 K C 0.029 176.676 176.600 0.079 0.000 1.046 114 K CA 1.462 57.780 56.287 0.052 0.000 0.934 114 K CB -1.575 30.977 32.500 0.086 0.000 0.717 114 K HN 0.240 nan 8.250 nan 0.000 0.438 115 P HA -0.108 nan 4.420 nan 0.000 0.213 115 P C 1.409 178.663 177.300 -0.077 0.000 1.170 115 P CA 1.643 64.722 63.100 -0.034 0.000 0.898 115 P CB -0.134 31.503 31.700 -0.106 0.000 0.787 116 T N -0.842 113.576 114.554 -0.226 0.000 2.699 116 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 116 T C 2.015 176.627 174.700 -0.145 0.000 1.036 116 T CA 1.898 63.843 62.100 -0.257 0.000 1.147 116 T CB -0.947 67.620 68.868 -0.502 0.000 0.862 116 T HN 0.084 nan 8.240 nan 0.000 0.446 117 S N -0.218 115.406 115.700 -0.127 0.000 2.355 117 S HA -0.051 4.417 4.470 -0.003 0.000 0.222 117 S C 1.767 176.250 174.600 -0.195 0.000 1.031 117 S CA 0.930 59.039 58.200 -0.152 0.000 0.993 117 S CB -0.400 62.685 63.200 -0.191 0.000 0.859 117 S HN 0.525 nan 8.310 nan 0.000 0.453 118 Y N 1.186 121.378 120.300 -0.181 0.000 2.224 118 Y HA -0.071 4.478 4.550 -0.003 0.000 0.289 118 Y C 2.166 177.880 175.900 -0.310 0.000 1.146 118 Y CA 0.779 58.684 58.100 -0.325 0.000 1.182 118 Y CB -0.506 37.736 38.460 -0.363 0.000 0.983 118 Y HN 0.181 nan 8.280 nan 0.000 0.524 119 L N 0.199 121.439 121.223 0.029 0.000 1.989 119 L HA -0.226 4.113 4.340 -0.003 0.000 0.211 119 L C 2.447 179.347 176.870 0.049 0.000 1.071 119 L CA 2.191 57.089 54.840 0.098 0.000 0.749 119 L CB -1.215 40.869 42.059 0.041 0.000 0.890 119 L HN 0.148 nan 8.230 nan 0.000 0.431 120 A N -1.448 121.355 122.820 -0.029 0.000 1.948 120 A HA -0.352 3.966 4.320 -0.003 0.000 0.220 120 A C 2.287 179.923 177.584 0.087 0.000 1.177 120 A CA 2.095 54.099 52.037 -0.054 0.000 0.636 120 A CB -1.163 17.732 19.000 -0.175 0.000 0.815 120 A HN 0.797 nan 8.150 nan 0.000 0.449 121 H N -2.182 116.832 119.070 -0.093 0.000 2.428 121 H HA -0.086 4.468 4.556 -0.003 0.000 0.296 121 H C 1.494 176.852 175.328 0.049 0.000 1.062 121 H CA 1.744 57.730 56.048 -0.103 0.000 1.350 121 H CB -0.220 29.355 29.762 -0.312 0.000 1.403 121 H HN 0.519 nan 8.280 nan 0.000 0.533 122 Y N -0.028 120.266 120.300 -0.011 0.000 2.395 122 Y HA 0.053 4.601 4.550 -0.003 0.000 0.293 122 Y C 2.013 177.951 175.900 0.063 0.000 1.123 122 Y CA 0.496 58.579 58.100 -0.027 0.000 1.227 122 Y CB -0.186 38.331 38.460 0.095 0.000 1.012 122 Y HN 0.201 nan 8.280 nan 0.000 0.552 123 L N -1.095 120.214 121.223 0.143 0.000 2.599 123 L HA 0.184 4.522 4.340 -0.003 0.000 0.230 123 L C 1.528 178.409 176.870 0.019 0.000 1.141 123 L CA 0.813 55.655 54.840 0.004 0.000 0.877 123 L CB -0.549 41.307 42.059 -0.339 0.000 1.009 123 L HN 0.415 nan 8.230 nan 0.000 0.447 124 G N -1.331 107.488 108.800 0.033 0.000 2.131 124 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.223 124 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.223 124 G C -0.055 174.770 174.900 -0.124 0.000 0.990 124 G CA -0.565 44.495 45.100 -0.066 0.000 0.671 124 G HN 0.229 nan 8.290 nan 0.000 0.521 125 Y N 1.154 121.392 120.300 -0.103 0.000 2.359 125 Y HA 0.487 5.035 4.550 -0.003 0.000 0.330 125 Y C 0.993 176.745 175.900 -0.247 0.000 1.143 125 Y CA 0.693 58.721 58.100 -0.120 0.000 1.318 125 Y CB 1.124 39.560 38.460 -0.040 0.000 1.234 125 Y HN 0.481 nan 8.280 nan 0.000 0.522 126 A N 3.214 125.817 122.820 -0.362 0.000 2.304 126 A HA 0.498 4.816 4.320 -0.003 0.000 0.301 126 A C -1.128 176.232 177.584 -0.373 0.000 1.132 126 A CA -0.638 50.997 52.037 -0.670 0.000 0.819 126 A CB -0.154 17.981 19.000 -1.441 0.000 1.094 126 A HN 1.023 nan 8.150 nan 0.000 0.492 127 W N 0.420 121.680 121.300 -0.067 0.000 5.822 127 W HA -0.113 4.545 4.660 -0.003 0.000 0.422 127 W C -0.301 176.208 176.519 -0.017 0.000 1.673 127 W CA -0.023 57.311 57.345 -0.018 0.000 0.989 127 W CB -1.727 27.745 29.460 0.020 0.000 2.899 127 W HN 0.405 nan 8.180 nan 0.000 1.375 128 V N 1.880 121.848 119.914 0.091 0.000 2.370 128 V HA 0.734 4.852 4.120 -0.003 0.000 0.279 128 V C 0.994 177.067 176.094 -0.035 0.000 1.280 128 V CA 0.484 62.791 62.300 0.012 0.000 1.392 128 V CB 0.115 31.902 31.823 -0.060 0.000 1.464 128 V HN 0.508 nan 8.190 nan 0.000 0.525 129 G N 0.275 109.101 108.800 0.043 0.000 2.488 129 G HA2 0.622 4.580 3.960 -0.003 0.000 0.301 129 G HA3 0.622 4.580 3.960 -0.003 0.000 0.301 129 G C -0.634 174.306 174.900 0.067 0.000 1.339 129 G CA -0.018 45.098 45.100 0.027 0.000 0.803 129 G HN 0.564 nan 8.290 nan 0.000 0.482 130 G N -1.078 107.758 108.800 0.060 0.000 2.489 130 G HA2 0.455 4.413 3.960 -0.003 0.000 0.327 130 G HA3 0.455 4.413 3.960 -0.003 0.000 0.327 130 G C 0.439 175.335 174.900 -0.006 0.000 1.189 130 G CA -0.421 44.713 45.100 0.056 0.000 0.962 130 G HN 0.393 nan 8.290 nan 0.000 0.486 131 N N -0.315 118.323 118.700 -0.104 0.000 2.258 131 N HA -0.113 4.625 4.740 -0.003 0.000 0.187 131 N C 1.317 176.599 175.510 -0.381 0.000 1.012 131 N CA 1.031 53.919 53.050 -0.269 0.000 0.870 131 N CB -0.163 38.092 38.487 -0.387 0.000 0.977 131 N HN 0.644 nan 8.380 nan 0.000 0.434 132 H N -1.733 117.347 119.070 0.017 0.000 2.536 132 H HA 0.305 4.860 4.556 -0.003 0.000 0.276 132 H C 0.285 175.627 175.328 0.022 0.000 1.019 132 H CA -0.039 56.020 56.048 0.018 0.000 1.159 132 H CB 0.283 30.059 29.762 0.024 0.000 1.373 132 H HN -0.032 nan 8.280 nan 0.000 0.584 133 S N 0.182 115.919 115.700 0.062 0.000 2.618 133 S HA 0.175 4.643 4.470 -0.003 0.000 0.277 133 S C -0.108 174.471 174.600 -0.036 0.000 1.138 133 S CA -0.895 57.335 58.200 0.050 0.000 0.844 133 S CB 1.448 64.711 63.200 0.105 0.000 1.127 133 S HN 0.439 nan 8.310 nan 0.000 0.474 134 Q N 0.831 120.533 119.800 -0.163 0.000 2.198 134 Q HA 0.304 4.642 4.340 -0.003 0.000 0.209 134 Q C -1.005 174.719 176.000 -0.460 0.000 0.848 134 Q CA -0.197 55.423 55.803 -0.306 0.000 0.974 134 Q CB 0.134 28.649 28.738 -0.371 0.000 1.115 134 Q HN 0.593 nan 8.270 nan 0.000 0.494 135 Y N -0.097 120.194 120.300 -0.014 0.000 2.587 135 Y HA 0.409 4.958 4.550 -0.003 0.000 0.337 135 Y C 0.381 176.187 175.900 -0.157 0.000 1.065 135 Y CA -1.489 56.575 58.100 -0.061 0.000 1.126 135 Y CB 1.282 39.731 38.460 -0.017 0.000 1.279 135 Y HN -0.235 nan 8.280 nan 0.000 0.489 136 V N 1.326 121.152 119.914 -0.147 0.000 2.843 136 V HA 0.264 4.382 4.120 -0.003 0.000 0.305 136 V C 0.983 176.852 176.094 -0.375 0.000 1.065 136 V CA 0.919 62.924 62.300 -0.492 0.000 1.116 136 V CB 0.518 31.646 31.823 -1.159 0.000 0.968 136 V HN 1.063 nan 8.190 nan 0.000 0.487 137 G N 3.058 111.679 108.800 -0.298 0.000 2.203 137 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.263 137 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.263 137 G C 0.031 174.907 174.900 -0.040 0.000 1.012 137 G CA 0.599 45.608 45.100 -0.150 0.000 0.749 137 G HN 0.748 nan 8.290 nan 0.000 0.512 138 E N -0.678 119.521 120.200 -0.003 0.000 2.235 138 E HA 0.459 4.808 4.350 -0.003 0.000 0.265 138 E C 0.240 176.878 176.600 0.063 0.000 0.940 138 E CA -0.593 55.837 56.400 0.049 0.000 0.819 138 E CB 0.989 30.748 29.700 0.097 0.000 1.206 138 E HN 0.122 nan 8.360 nan 0.000 0.409 139 D N 1.276 121.724 120.400 0.081 0.000 2.697 139 D HA -0.178 4.460 4.640 -0.003 0.000 0.235 139 D C -0.851 175.509 176.300 0.099 0.000 1.167 139 D CA 0.684 54.747 54.000 0.106 0.000 0.656 139 D CB -0.268 40.626 40.800 0.157 0.000 1.025 139 D HN 0.206 nan 8.370 nan 0.000 0.419 140 M N 0.554 120.200 119.600 0.078 0.000 2.478 140 M HA 0.429 4.907 4.480 -0.003 0.000 0.327 140 M C 0.111 176.464 176.300 0.089 0.000 1.187 140 M CA -0.386 54.960 55.300 0.076 0.000 1.022 140 M CB 1.436 34.071 32.600 0.058 0.000 1.629 140 M HN -0.062 nan 8.290 nan 0.000 0.461 141 D N 1.479 121.940 120.400 0.101 0.000 2.278 141 D HA 0.466 5.104 4.640 -0.003 0.000 0.245 141 D C -0.830 175.554 176.300 0.140 0.000 1.052 141 D CA -0.290 53.781 54.000 0.119 0.000 0.834 141 D CB 2.323 43.193 40.800 0.118 0.000 1.194 141 D HN 0.416 nan 8.370 nan 0.000 0.481 142 V N 1.150 121.166 119.914 0.170 0.000 2.398 142 V HA 0.845 4.963 4.120 -0.003 0.000 0.286 142 V C -0.490 175.811 176.094 0.346 0.000 1.026 142 V CA -0.153 62.276 62.300 0.215 0.000 0.868 142 V CB 1.296 33.177 31.823 0.097 0.000 0.982 142 V HN 0.671 nan 8.190 nan 0.000 0.443 143 T N 3.649 118.422 114.554 0.365 0.000 2.912 143 T HA 0.573 4.921 4.350 -0.003 0.000 0.299 143 T C -0.321 174.520 174.700 0.235 0.000 1.052 143 T CA -0.879 61.416 62.100 0.324 0.000 0.996 143 T CB 1.733 70.707 68.868 0.176 0.000 1.070 143 T HN 0.848 nan 8.240 nan 0.000 0.465 144 R N 1.660 122.153 120.500 -0.011 0.000 2.679 144 R HA 0.300 4.638 4.340 -0.003 0.000 0.268 144 R C -0.545 175.609 176.300 -0.245 0.000 1.044 144 R CA 0.239 56.035 56.100 -0.508 0.000 1.105 144 R CB 0.065 30.012 30.300 -0.589 0.000 0.989 144 R HN 0.985 nan 8.270 nan 0.000 0.447 145 D N 1.839 122.072 120.400 -0.278 0.000 2.296 145 D HA 0.226 4.864 4.640 -0.003 0.000 0.224 145 D C 0.030 176.262 176.300 -0.114 0.000 1.324 145 D CA 0.682 54.610 54.000 -0.120 0.000 0.940 145 D CB 0.333 41.118 40.800 -0.025 0.000 1.492 145 D HN 0.722 nan 8.370 nan 0.000 0.531 146 G N 3.982 112.717 108.800 -0.108 0.000 2.593 146 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.237 146 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.237 146 G C -0.073 174.772 174.900 -0.091 0.000 1.312 146 G CA 0.065 45.126 45.100 -0.064 0.000 0.896 146 G HN 0.541 nan 8.290 nan 0.000 0.574 147 D N 1.062 121.455 120.400 -0.011 0.000 3.139 147 D HA 0.544 5.182 4.640 -0.003 0.000 0.268 147 D C 0.606 176.983 176.300 0.129 0.000 1.322 147 D CA 1.307 55.315 54.000 0.012 0.000 0.940 147 D CB -0.390 40.447 40.800 0.063 0.000 1.050 147 D HN 1.055 nan 8.370 nan 0.000 0.503 148 G N -0.223 108.609 108.800 0.052 0.000 2.600 148 G HA2 0.534 4.492 3.960 -0.003 0.000 0.293 148 G HA3 0.534 4.492 3.960 -0.003 0.000 0.293 148 G C -1.687 173.267 174.900 0.091 0.000 1.408 148 G CA -0.947 44.324 45.100 0.285 0.000 0.782 148 G HN 0.105 nan 8.290 nan 0.000 0.482 149 W N -1.425 119.978 121.300 0.171 0.000 3.017 149 W HA 0.735 5.393 4.660 -0.003 0.000 0.341 149 W C -0.598 175.989 176.519 0.112 0.000 1.180 149 W CA -1.000 56.419 57.345 0.124 0.000 1.097 149 W CB 1.821 31.341 29.460 0.099 0.000 1.468 149 W HN 0.640 nan 8.180 nan 0.000 0.584 150 V N 2.237 122.363 119.914 0.354 0.000 2.668 150 V HA 0.629 4.747 4.120 -0.003 0.000 0.304 150 V C -1.600 174.621 176.094 0.211 0.000 1.071 150 V CA -0.876 61.565 62.300 0.235 0.000 0.894 150 V CB 1.074 32.996 31.823 0.165 0.000 1.008 150 V HN 0.423 nan 8.190 nan 0.000 0.425 151 I N 6.803 127.481 120.570 0.181 0.000 2.336 151 I HA 0.780 4.948 4.170 -0.003 0.000 0.292 151 I C 0.092 176.278 176.117 0.114 0.000 0.991 151 I CA 0.071 61.458 61.300 0.145 0.000 1.227 151 I CB 1.465 39.555 38.000 0.150 0.000 1.366 151 I HN 0.856 nan 8.210 nan 0.000 0.466 152 R N 3.939 124.501 120.500 0.103 0.000 2.604 152 R HA 0.605 4.943 4.340 -0.003 0.000 0.261 152 R C -0.631 175.722 176.300 0.089 0.000 1.080 152 R CA -0.732 55.424 56.100 0.093 0.000 0.917 152 R CB 1.257 31.618 30.300 0.100 0.000 1.252 152 R HN 0.759 nan 8.270 nan 0.000 0.456 153 G N 2.490 111.341 108.800 0.085 0.000 2.491 153 G HA2 -0.033 3.926 3.960 -0.003 0.000 0.238 153 G HA3 -0.033 3.926 3.960 -0.003 0.000 0.238 153 G C -0.392 174.557 174.900 0.082 0.000 1.277 153 G CA -0.419 44.730 45.100 0.081 0.000 0.851 153 G HN 0.695 nan 8.290 nan 0.000 0.573 154 N N 1.252 120.009 118.700 0.096 0.000 2.497 154 N HA -0.035 4.703 4.740 -0.003 0.000 0.268 154 N C 0.270 175.818 175.510 0.064 0.000 1.171 154 N CA -0.311 52.804 53.050 0.108 0.000 0.948 154 N CB 0.657 39.249 38.487 0.174 0.000 1.069 154 N HN 0.403 nan 8.380 nan 0.000 0.460 155 N N 2.215 120.945 118.700 0.049 0.000 2.270 155 N HA 0.047 4.785 4.740 -0.003 0.000 0.198 155 N C -1.043 174.466 175.510 -0.002 0.000 1.117 155 N CA -0.188 52.863 53.050 0.002 0.000 0.845 155 N CB 0.077 38.566 38.487 0.002 0.000 0.980 155 N HN 0.563 nan 8.380 nan 0.000 0.486 156 D N 0.065 120.501 120.400 0.059 0.000 2.414 156 D HA 0.407 5.045 4.640 -0.003 0.000 0.242 156 D C 1.340 177.651 176.300 0.017 0.000 1.129 156 D CA 0.859 54.908 54.000 0.082 0.000 0.885 156 D CB 0.939 41.843 40.800 0.174 0.000 1.198 156 D HN 0.334 nan 8.370 nan 0.000 0.437 157 G N 0.517 109.322 108.800 0.009 0.000 2.464 157 G HA2 0.323 4.281 3.960 -0.003 0.000 0.216 157 G HA3 0.323 4.281 3.960 -0.003 0.000 0.216 157 G C -0.080 174.782 174.900 -0.064 0.000 1.186 157 G CA -0.230 44.851 45.100 -0.031 0.000 1.010 157 G HN 0.891 nan 8.290 nan 0.000 0.585 158 G N -1.826 106.916 108.800 -0.095 0.000 2.708 158 G HA2 0.885 4.843 3.960 -0.003 0.000 0.289 158 G HA3 0.885 4.843 3.960 -0.003 0.000 0.289 158 G C -0.237 174.585 174.900 -0.130 0.000 1.416 158 G CA 0.687 45.729 45.100 -0.097 0.000 0.829 158 G HN 2.347 nan 8.290 nan 0.000 0.480 159 c N -1.505 117.008 118.600 -0.144 0.000 3.336 159 c HA 0.879 5.448 4.570 -0.003 0.000 0.352 159 c C -1.506 172.497 174.090 -0.145 0.000 1.567 159 c CA -1.155 55.070 56.329 -0.173 0.000 1.328 159 c CB 1.734 44.075 42.510 -0.281 0.000 1.922 159 c HN 0.594 nan 8.230 nan 0.000 0.439 160 D N 0.520 120.835 120.400 -0.141 0.000 2.408 160 D HA 0.644 5.282 4.640 -0.003 0.000 0.243 160 D C 0.130 176.402 176.300 -0.047 0.000 1.075 160 D CA 0.967 54.936 54.000 -0.051 0.000 0.832 160 D CB 1.355 42.172 40.800 0.029 0.000 1.162 160 D HN 1.549 nan 8.370 nan 0.000 0.515 161 G N 1.344 110.166 108.800 0.037 0.000 2.535 161 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.662 161 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.662 161 G C -1.088 173.965 174.900 0.256 0.000 1.417 161 G CA -1.260 43.990 45.100 0.251 0.000 0.866 161 G HN 0.319 nan 8.290 nan 0.000 0.647 162 Y N 3.454 123.939 120.300 0.308 0.000 2.721 162 Y HA 0.313 4.862 4.550 -0.003 0.000 0.329 162 Y C 1.804 177.884 175.900 0.300 0.000 1.211 162 Y CA 1.259 59.492 58.100 0.222 0.000 1.512 162 Y CB 0.250 38.823 38.460 0.187 0.000 1.249 162 Y HN 0.905 nan 8.280 nan 0.000 0.549 163 R N 1.980 122.333 120.500 -0.245 0.000 3.741 163 R HA -0.270 4.069 4.340 -0.003 0.000 0.292 163 R C 1.189 177.463 176.300 -0.044 0.000 1.176 163 R CA 0.883 56.897 56.100 -0.143 0.000 0.794 163 R CB -2.679 27.490 30.300 -0.218 0.000 1.213 163 R HN 0.880 nan 8.270 nan 0.000 0.494 164 c N -3.108 115.198 118.600 -0.489 0.000 2.460 164 c HA 0.122 4.691 4.570 -0.003 0.000 0.291 164 c C 2.055 175.663 174.090 -0.804 0.000 1.493 164 c CA 0.203 55.617 56.329 -1.525 0.000 1.748 164 c CB -0.856 40.608 42.510 -1.743 0.000 1.656 164 c HN 0.588 nan 8.230 nan 0.000 0.576 165 G N -0.394 108.186 108.800 -0.366 0.000 3.088 165 G HA2 0.144 4.102 3.960 -0.003 0.000 0.217 165 G HA3 0.144 4.102 3.960 -0.003 0.000 0.217 165 G C 0.179 175.046 174.900 -0.055 0.000 1.159 165 G CA 0.060 45.045 45.100 -0.190 0.000 0.760 165 G HN 0.534 nan 8.290 nan 0.000 0.550 166 D N 1.949 122.367 120.400 0.030 0.000 2.943 166 D HA 0.156 4.794 4.640 -0.003 0.000 0.249 166 D C 0.340 176.821 176.300 0.301 0.000 1.231 166 D CA -0.035 54.099 54.000 0.224 0.000 0.979 166 D CB 0.540 41.602 40.800 0.437 0.000 1.053 166 D HN 0.072 nan 8.370 nan 0.000 0.504 167 K N 0.420 120.938 120.400 0.197 0.000 2.440 167 K HA 0.093 4.411 4.320 -0.003 0.000 0.270 167 K C 0.656 177.381 176.600 0.209 0.000 0.980 167 K CA 0.083 56.508 56.287 0.229 0.000 0.953 167 K CB 0.235 32.823 32.500 0.147 0.000 0.925 167 K HN 0.012 nan 8.250 nan 0.000 0.497 168 T N 1.062 115.728 114.554 0.187 0.000 2.869 168 T HA 0.380 4.728 4.350 -0.003 0.000 0.295 168 T C -0.040 174.719 174.700 0.098 0.000 0.987 168 T CA -0.451 61.739 62.100 0.149 0.000 1.109 168 T CB 0.959 69.890 68.868 0.105 0.000 0.932 168 T HN 0.561 nan 8.240 nan 0.000 0.518 169 A N 3.313 126.187 122.820 0.089 0.000 2.318 169 A HA 0.715 5.033 4.320 -0.003 0.000 0.324 169 A C -0.374 177.239 177.584 0.048 0.000 1.170 169 A CA -0.741 51.344 52.037 0.079 0.000 0.810 169 A CB 0.329 19.387 19.000 0.096 0.000 1.198 169 A HN 0.837 nan 8.150 nan 0.000 0.484 170 I N 2.554 123.159 120.570 0.060 0.000 2.306 170 I HA 0.226 4.394 4.170 -0.003 0.000 0.288 170 I C -0.259 175.938 176.117 0.133 0.000 1.036 170 I CA 0.044 61.383 61.300 0.065 0.000 1.221 170 I CB 1.179 39.215 38.000 0.060 0.000 1.385 170 I HN 0.538 nan 8.210 nan 0.000 0.472 171 K N 5.847 126.326 120.400 0.131 0.000 2.265 171 K HA 0.622 4.940 4.320 -0.003 0.000 0.267 171 K C -1.036 175.676 176.600 0.187 0.000 0.994 171 K CA -0.685 55.699 56.287 0.162 0.000 0.860 171 K CB 1.995 34.569 32.500 0.124 0.000 1.099 171 K HN 0.234 nan 8.250 nan 0.000 0.448 172 V N 1.952 122.010 119.914 0.240 0.000 2.394 172 V HA 0.602 4.720 4.120 -0.003 0.000 0.282 172 V C 0.021 176.248 176.094 0.221 0.000 1.031 172 V CA -0.525 61.901 62.300 0.210 0.000 0.881 172 V CB 0.724 32.669 31.823 0.204 0.000 0.982 172 V HN 1.016 nan 8.190 nan 0.000 0.451 173 S N 2.514 118.253 115.700 0.066 0.000 2.724 173 S HA 0.510 4.978 4.470 -0.003 0.000 0.278 173 S C -0.175 174.414 174.600 -0.017 0.000 1.190 173 S CA -0.456 57.828 58.200 0.140 0.000 0.860 173 S CB 1.304 64.590 63.200 0.143 0.000 1.206 173 S HN 0.646 nan 8.310 nan 0.000 0.507 174 N N -0.390 118.367 118.700 0.094 0.000 2.725 174 N HA -0.122 4.616 4.740 -0.003 0.000 0.249 174 N C -0.949 174.573 175.510 0.020 0.000 1.103 174 N CA 0.768 53.847 53.050 0.049 0.000 0.707 174 N CB -1.902 36.579 38.487 -0.010 0.000 1.043 174 N HN 0.542 nan 8.380 nan 0.000 0.553 175 F N 0.536 120.510 119.950 0.040 0.000 2.563 175 F HA 0.315 4.841 4.527 -0.003 0.000 0.363 175 F C 1.301 176.934 175.800 -0.279 0.000 1.123 175 F CA 0.525 58.466 58.000 -0.097 0.000 1.307 175 F CB 0.554 39.469 39.000 -0.141 0.000 1.115 175 F HN 0.155 nan 8.300 nan 0.000 0.592 176 A N 3.172 125.837 122.820 -0.257 0.000 2.475 176 A HA 0.807 5.125 4.320 -0.003 0.000 0.301 176 A C -2.049 175.255 177.584 -0.466 0.000 1.059 176 A CA -0.641 51.232 52.037 -0.274 0.000 0.710 176 A CB 0.987 19.939 19.000 -0.080 0.000 1.288 176 A HN 0.611 nan 8.150 nan 0.000 0.408 177 Y N 0.580 120.963 120.300 0.138 0.000 2.327 177 Y HA 0.506 5.054 4.550 -0.003 0.000 0.325 177 Y C -0.040 175.900 175.900 0.065 0.000 0.999 177 Y CA -0.799 57.365 58.100 0.106 0.000 1.195 177 Y CB 1.895 40.415 38.460 0.099 0.000 1.132 177 Y HN 0.778 nan 8.280 nan 0.000 0.455 178 N N 2.962 121.754 118.700 0.154 0.000 2.392 178 N HA 0.453 5.191 4.740 -0.003 0.000 0.283 178 N C -1.538 173.989 175.510 0.028 0.000 1.003 178 N CA -0.575 52.527 53.050 0.086 0.000 0.892 178 N CB 1.068 39.587 38.487 0.054 0.000 1.193 178 N HN 0.711 nan 8.380 nan 0.000 0.487 179 L N 2.473 123.678 121.223 -0.030 0.000 2.416 179 L HA 0.230 4.568 4.340 -0.003 0.000 0.272 179 L C -0.407 176.359 176.870 -0.174 0.000 1.161 179 L CA 0.124 54.868 54.840 -0.160 0.000 0.845 179 L CB 0.507 42.356 42.059 -0.350 0.000 1.119 179 L HN 0.649 nan 8.230 nan 0.000 0.464 180 D N 5.885 126.186 120.400 -0.165 0.000 2.454 180 D HA 0.323 4.961 4.640 -0.003 0.000 0.225 180 D C -1.861 174.312 176.300 -0.212 0.000 1.081 180 D CA -2.116 51.791 54.000 -0.156 0.000 0.864 180 D CB 1.568 42.323 40.800 -0.076 0.000 1.040 180 D HN 0.227 nan 8.370 nan 0.000 0.517 181 P HA -0.133 nan 4.420 nan 0.000 0.217 181 P C 0.336 177.515 177.300 -0.200 0.000 1.151 181 P CA 0.958 63.705 63.100 -0.588 0.000 0.849 181 P CB 0.246 31.449 31.700 -0.828 0.000 0.787 182 D N -1.513 118.800 120.400 -0.145 0.000 2.358 182 D HA -0.022 4.617 4.640 -0.003 0.000 0.241 182 D C 1.135 177.415 176.300 -0.034 0.000 1.094 182 D CA 0.740 54.696 54.000 -0.073 0.000 0.907 182 D CB -0.235 40.522 40.800 -0.071 0.000 0.893 182 D HN 0.319 nan 8.370 nan 0.000 0.528 183 S N -0.411 115.288 115.700 -0.002 0.000 2.540 183 S HA 0.029 4.497 4.470 -0.003 0.000 0.218 183 S C 0.630 175.179 174.600 -0.085 0.000 0.977 183 S CA -0.719 57.465 58.200 -0.027 0.000 0.918 183 S CB -0.293 62.900 63.200 -0.011 0.000 0.806 183 S HN 0.102 nan 8.310 nan 0.000 0.496 184 F N 3.751 123.539 119.950 -0.270 0.000 2.594 184 F HA 0.280 4.805 4.527 -0.003 0.000 0.384 184 F C 0.182 175.754 175.800 -0.381 0.000 1.060 184 F CA 0.416 58.083 58.000 -0.555 0.000 1.278 184 F CB 0.310 39.031 39.000 -0.466 0.000 0.977 184 F HN 0.191 nan 8.300 nan 0.000 0.576 185 K N 4.076 123.735 120.400 -1.236 0.000 2.568 185 K HA 0.448 4.767 4.320 -0.003 0.000 0.273 185 K C -1.992 174.012 176.600 -0.994 0.000 0.951 185 K CA -0.752 54.940 56.287 -0.992 0.000 0.854 185 K CB 0.970 33.160 32.500 -0.517 0.000 1.424 185 K HN 0.823 nan 8.250 nan 0.000 0.427 186 H N -0.611 118.075 119.070 -0.641 0.000 2.980 186 H HA 0.759 5.313 4.556 -0.003 0.000 0.367 186 H C 0.249 175.477 175.328 -0.167 0.000 1.206 186 H CA -0.914 54.938 56.048 -0.328 0.000 1.126 186 H CB 1.230 30.749 29.762 -0.404 0.000 1.838 186 H HN 0.692 nan 8.280 nan 0.000 0.552 187 G N -0.534 108.400 108.800 0.223 0.000 2.582 187 G HA2 0.148 4.106 3.960 -0.003 0.000 0.232 187 G HA3 0.148 4.106 3.960 -0.003 0.000 0.232 187 G C -0.632 174.409 174.900 0.235 0.000 1.458 187 G CA -0.729 44.468 45.100 0.163 0.000 1.062 187 G HN 0.725 nan 8.290 nan 0.000 0.566 188 D N 0.986 121.476 120.400 0.151 0.000 2.412 188 D HA 0.173 4.811 4.640 -0.003 0.000 0.257 188 D C 0.902 177.289 176.300 0.145 0.000 1.217 188 D CA 0.108 54.184 54.000 0.126 0.000 0.897 188 D CB 1.040 41.894 40.800 0.089 0.000 1.132 188 D HN 0.273 nan 8.370 nan 0.000 0.493 189 V N 1.732 121.704 119.914 0.097 0.000 2.450 189 V HA 0.037 4.156 4.120 -0.003 0.000 0.281 189 V C 1.128 177.304 176.094 0.138 0.000 1.019 189 V CA -0.056 62.318 62.300 0.123 0.000 1.062 189 V CB 0.439 32.275 31.823 0.021 0.000 0.979 189 V HN 0.452 nan 8.190 nan 0.000 0.477 190 T N 3.427 118.083 114.554 0.170 0.000 3.023 190 T HA 0.040 4.388 4.350 -0.003 0.000 0.266 190 T C 0.644 175.403 174.700 0.099 0.000 1.093 190 T CA 1.379 63.551 62.100 0.120 0.000 1.129 190 T CB -0.195 68.740 68.868 0.111 0.000 0.899 190 T HN 0.935 nan 8.240 nan 0.000 0.491 191 Q N 0.250 120.122 119.800 0.120 0.000 2.313 191 Q HA 0.527 4.865 4.340 -0.003 0.000 0.260 191 Q C -1.922 174.145 176.000 0.111 0.000 0.972 191 Q CA -0.485 55.374 55.803 0.094 0.000 0.886 191 Q CB 1.929 30.709 28.738 0.069 0.000 1.373 191 Q HN 0.035 nan 8.270 nan 0.000 0.416 192 S N 3.132 118.888 115.700 0.094 0.000 2.543 192 S HA 0.702 5.170 4.470 -0.003 0.000 0.271 192 S C -2.391 172.260 174.600 0.085 0.000 1.148 192 S CA -0.220 58.040 58.200 0.100 0.000 0.914 192 S CB 1.243 64.499 63.200 0.095 0.000 1.096 192 S HN 0.806 nan 8.310 nan 0.000 0.471 193 D N 1.207 121.664 120.400 0.094 0.000 2.334 193 D HA 0.161 4.799 4.640 -0.003 0.000 0.182 193 D C -0.825 175.535 176.300 0.100 0.000 1.157 193 D CA -0.548 53.502 54.000 0.083 0.000 0.807 193 D CB 0.316 41.157 40.800 0.068 0.000 2.649 193 D HN 0.467 nan 8.370 nan 0.000 0.494 194 R N 2.634 123.189 120.500 0.091 0.000 2.215 194 R HA 0.379 4.718 4.340 -0.003 0.000 0.336 194 R C -0.839 175.523 176.300 0.104 0.000 0.996 194 R CA -0.530 55.624 56.100 0.090 0.000 0.847 194 R CB 0.899 31.218 30.300 0.032 0.000 1.127 194 R HN 0.593 nan 8.270 nan 0.000 0.465 195 Q N 4.419 124.295 119.800 0.126 0.000 2.337 195 Q HA 0.212 4.550 4.340 -0.003 0.000 0.266 195 Q C -0.915 175.177 176.000 0.154 0.000 1.023 195 Q CA -1.087 54.790 55.803 0.124 0.000 0.829 195 Q CB 2.199 30.981 28.738 0.072 0.000 1.306 195 Q HN 0.475 nan 8.270 nan 0.000 0.449 196 L N 3.791 125.076 121.223 0.104 0.000 2.385 196 L HA 0.066 4.405 4.340 -0.003 0.000 0.281 196 L C 0.319 177.123 176.870 -0.109 0.000 1.106 196 L CA 0.411 55.201 54.840 -0.083 0.000 0.856 196 L CB 0.790 42.788 42.059 -0.101 0.000 1.186 196 L HN 0.696 nan 8.230 nan 0.000 0.453 197 V N 4.514 124.333 119.914 -0.158 0.000 2.446 197 V HA 0.110 4.228 4.120 -0.003 0.000 0.244 197 V C 0.864 176.874 176.094 -0.141 0.000 1.039 197 V CA 1.243 63.485 62.300 -0.096 0.000 1.045 197 V CB -0.547 31.265 31.823 -0.019 0.000 0.681 197 V HN 0.893 nan 8.190 nan 0.000 0.459 198 K N -1.349 118.908 120.400 -0.240 0.000 2.658 198 K HA 0.354 4.672 4.320 -0.003 0.000 0.293 198 K C -1.782 174.636 176.600 -0.304 0.000 1.026 198 K CA -0.473 55.675 56.287 -0.232 0.000 0.871 198 K CB 2.086 34.457 32.500 -0.214 0.000 1.524 198 K HN 0.013 nan 8.250 nan 0.000 0.400 199 T N 1.648 116.055 114.554 -0.246 0.000 2.985 199 T HA 0.237 4.585 4.350 -0.003 0.000 0.315 199 T C -0.917 173.658 174.700 -0.208 0.000 1.001 199 T CA -0.639 61.311 62.100 -0.250 0.000 1.016 199 T CB 0.896 69.643 68.868 -0.201 0.000 0.993 199 T HN 0.480 nan 8.240 nan 0.000 0.454 200 V N 3.523 123.302 119.914 -0.226 0.000 2.572 200 V HA 0.711 4.829 4.120 -0.003 0.000 0.291 200 V C -0.261 175.734 176.094 -0.165 0.000 1.039 200 V CA 0.076 62.271 62.300 -0.175 0.000 1.055 200 V CB 0.525 32.248 31.823 -0.167 0.000 0.969 200 V HN 0.582 nan 8.190 nan 0.000 0.482 201 V N 5.266 125.092 119.914 -0.147 0.000 2.960 201 V HA 1.053 5.171 4.120 -0.003 0.000 0.315 201 V C 0.748 176.735 176.094 -0.178 0.000 1.087 201 V CA 0.286 62.477 62.300 -0.182 0.000 0.982 201 V CB 1.375 33.093 31.823 -0.176 0.000 1.039 201 V HN 1.419 nan 8.190 nan 0.000 0.437 202 G N 0.169 108.801 108.800 -0.280 0.000 2.578 202 G HA2 0.542 4.500 3.960 -0.003 0.000 0.302 202 G HA3 0.542 4.500 3.960 -0.003 0.000 0.302 202 G C -2.706 171.948 174.900 -0.410 0.000 1.243 202 G CA -0.505 44.488 45.100 -0.178 0.000 0.843 202 G HN 0.551 nan 8.290 nan 0.000 0.486 203 W N 0.350 121.638 121.300 -0.021 0.000 3.036 203 W HA 0.621 5.279 4.660 -0.003 0.000 0.337 203 W C 0.028 176.536 176.519 -0.018 0.000 1.055 203 W CA -0.472 56.861 57.345 -0.019 0.000 1.248 203 W CB 2.162 31.611 29.460 -0.019 0.000 1.335 203 W HN 0.778 nan 8.180 nan 0.000 0.446 204 A N 3.178 126.105 122.820 0.178 0.000 2.396 204 A HA 0.574 4.892 4.320 -0.003 0.000 0.279 204 A C -0.581 177.088 177.584 0.140 0.000 1.165 204 A CA -0.129 51.975 52.037 0.111 0.000 0.824 204 A CB 0.242 19.276 19.000 0.057 0.000 1.100 204 A HN 0.437 nan 8.150 nan 0.000 0.516 205 V N 3.689 123.661 119.914 0.096 0.000 2.435 205 V HA 0.374 4.492 4.120 -0.003 0.000 0.290 205 V C -0.062 176.031 176.094 -0.001 0.000 1.030 205 V CA -0.552 61.782 62.300 0.055 0.000 0.881 205 V CB 1.691 33.540 31.823 0.043 0.000 0.983 205 V HN 1.011 nan 8.190 nan 0.000 0.445 206 N N 3.640 122.329 118.700 -0.017 0.000 2.296 206 N HA 0.432 5.170 4.740 -0.003 0.000 0.294 206 N C -1.121 174.364 175.510 -0.041 0.000 1.033 206 N CA -0.592 52.429 53.050 -0.048 0.000 0.839 206 N CB 1.823 40.273 38.487 -0.061 0.000 1.395 206 N HN 0.639 nan 8.380 nan 0.000 0.479 212 Q N 0.140 119.912 119.800 -0.047 0.000 2.268 212 Q HA 0.677 5.015 4.340 -0.003 0.000 0.266 212 Q C -1.218 174.759 176.000 -0.038 0.000 1.006 212 Q CA -0.165 55.588 55.803 -0.084 0.000 0.824 212 Q CB 1.817 30.406 28.738 -0.248 0.000 1.306 212 Q HN 0.538 nan 8.270 nan 0.000 0.424 213 S N 0.364 116.108 115.700 0.074 0.000 3.144 213 S HA 0.750 5.218 4.470 -0.003 0.000 0.325 213 S C 0.031 174.815 174.600 0.307 0.000 1.161 213 S CA -0.141 58.145 58.200 0.142 0.000 0.920 213 S CB 1.207 64.461 63.200 0.091 0.000 1.340 213 S HN 1.104 nan 8.310 nan 0.000 0.681 214 G N 0.011 108.926 108.800 0.191 0.000 2.233 214 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.270 214 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.270 214 G C -0.597 174.354 174.900 0.085 0.000 1.011 214 G CA 0.788 45.965 45.100 0.128 0.000 0.762 214 G HN 0.409 nan 8.290 nan 0.000 0.511 215 Y N -0.118 120.192 120.300 0.017 0.000 2.446 215 Y HA 0.583 5.131 4.550 -0.003 0.000 0.345 215 Y C -0.228 175.683 175.900 0.019 0.000 0.984 215 Y CA -1.300 56.811 58.100 0.018 0.000 1.058 215 Y CB 2.081 40.553 38.460 0.020 0.000 1.220 215 Y HN 0.047 nan 8.280 nan 0.000 0.455 216 D N 2.142 122.614 120.400 0.120 0.000 2.549 216 D HA 0.305 4.944 4.640 -0.003 0.000 0.251 216 D C -0.970 175.384 176.300 0.090 0.000 1.153 216 D CA -0.386 53.665 54.000 0.085 0.000 0.861 216 D CB 2.021 42.845 40.800 0.039 0.000 1.207 216 D HN 0.334 nan 8.370 nan 0.000 0.543 217 V N 0.848 120.813 119.914 0.086 0.000 2.455 217 V HA 0.571 4.689 4.120 -0.003 0.000 0.273 217 V C 0.123 176.251 176.094 0.057 0.000 1.045 217 V CA -0.014 62.328 62.300 0.071 0.000 0.976 217 V CB 0.854 32.710 31.823 0.055 0.000 0.993 217 V HN 0.384 nan 8.190 nan 0.000 0.475 218 T N 7.120 121.708 114.554 0.056 0.000 2.792 218 T HA 0.595 4.944 4.350 -0.003 0.000 0.280 218 T C -0.615 174.124 174.700 0.065 0.000 0.990 218 T CA -0.252 61.883 62.100 0.059 0.000 0.960 218 T CB 1.434 70.334 68.868 0.053 0.000 0.939 218 T HN 0.792 nan 8.240 nan 0.000 0.439 219 L N 4.003 125.276 121.223 0.083 0.000 2.276 219 L HA 0.592 4.930 4.340 -0.003 0.000 0.286 219 L C -0.044 176.939 176.870 0.189 0.000 1.024 219 L CA -0.376 54.527 54.840 0.106 0.000 0.826 219 L CB 0.535 42.642 42.059 0.080 0.000 1.211 219 L HN 0.482 nan 8.230 nan 0.000 0.422 220 R N 3.986 124.592 120.500 0.176 0.000 2.393 220 R HA 0.610 4.948 4.340 -0.003 0.000 0.310 220 R C -1.417 175.053 176.300 0.282 0.000 0.968 220 R CA -0.461 55.749 56.100 0.184 0.000 0.867 220 R CB 1.118 31.473 30.300 0.092 0.000 1.124 220 R HN 0.705 nan 8.270 nan 0.000 0.450 221 Y N -0.836 119.509 120.300 0.074 0.000 2.896 221 Y HA 0.541 5.089 4.550 -0.003 0.000 0.317 221 Y C -1.594 174.368 175.900 0.103 0.000 1.444 221 Y CA -1.618 56.543 58.100 0.102 0.000 1.084 221 Y CB 0.967 39.513 38.460 0.144 0.000 1.382 221 Y HN 0.319 nan 8.280 nan 0.000 0.471 222 D N 0.945 121.446 120.400 0.169 0.000 2.440 222 D HA 0.431 5.070 4.640 -0.003 0.000 0.239 222 D C -0.625 175.709 176.300 0.057 0.000 1.084 222 D CA -0.223 53.785 54.000 0.014 0.000 0.843 222 D CB 1.773 42.604 40.800 0.053 0.000 1.097 222 D HN 0.695 nan 8.370 nan 0.000 0.531 223 T N 0.430 114.960 114.554 -0.039 0.000 2.732 223 T HA 0.760 5.109 4.350 -0.003 0.000 0.287 223 T C -0.017 174.685 174.700 0.002 0.000 0.993 223 T CA -0.699 61.444 62.100 0.071 0.000 0.966 223 T CB 1.064 69.968 68.868 0.060 0.000 1.047 223 T HN 0.398 nan 8.240 nan 0.000 0.527 224 A N 0.745 123.569 122.820 0.007 0.000 2.532 224 A HA 0.621 4.940 4.320 -0.003 0.000 0.296 224 A C -0.508 177.085 177.584 0.015 0.000 1.058 224 A CA -0.912 51.115 52.037 -0.015 0.000 0.729 224 A CB 1.178 20.137 19.000 -0.068 0.000 1.285 224 A HN 0.728 nan 8.150 nan 0.000 0.396 225 T N 1.847 116.420 114.554 0.031 0.000 2.893 225 T HA 0.669 5.017 4.350 -0.003 0.000 0.291 225 T C -0.806 173.953 174.700 0.098 0.000 1.028 225 T CA -0.905 61.229 62.100 0.057 0.000 0.995 225 T CB 1.523 70.413 68.868 0.036 0.000 1.051 225 T HN 0.555 nan 8.240 nan 0.000 0.470 226 N N 2.415 121.166 118.700 0.086 0.000 2.354 226 N HA 0.489 5.227 4.740 -0.003 0.000 0.287 226 N C -1.073 174.486 175.510 0.082 0.000 1.016 226 N CA -0.672 52.409 53.050 0.051 0.000 0.871 226 N CB 2.388 40.854 38.487 -0.035 0.000 1.299 226 N HN 0.796 nan 8.380 nan 0.000 0.482 227 W N 0.301 121.449 121.300 -0.254 0.000 3.042 227 W HA 0.686 5.345 4.660 -0.002 0.000 0.342 227 W C -1.238 175.068 176.519 -0.354 0.000 1.240 227 W CA -1.034 56.068 57.345 -0.405 0.000 1.166 227 W CB 0.454 29.629 29.460 -0.474 0.000 1.469 227 W HN 0.447 nan 8.180 nan 0.000 0.579 228 S N 0.812 116.247 115.700 -0.441 0.000 2.547 228 S HA 0.723 5.192 4.470 -0.003 0.000 0.270 228 S C -1.363 173.066 174.600 -0.285 0.000 1.150 228 S CA -1.114 56.775 58.200 -0.518 0.000 0.850 228 S CB 2.452 65.438 63.200 -0.358 0.000 1.118 228 S HN 0.717 nan 8.310 nan 0.000 0.461 229 K N -0.320 119.952 120.400 -0.213 0.000 2.502 229 K HA 0.775 5.093 4.320 -0.003 0.000 0.257 229 K C -0.469 176.172 176.600 0.067 0.000 0.938 229 K CA -0.731 55.584 56.287 0.046 0.000 0.819 229 K CB 1.732 34.343 32.500 0.185 0.000 1.333 229 K HN 0.755 nan 8.250 nan 0.000 0.434 230 T N -1.105 113.573 114.554 0.206 0.000 2.910 230 T HA 0.416 4.765 4.350 -0.003 0.000 0.279 230 T C -0.356 174.509 174.700 0.274 0.000 0.989 230 T CA -0.977 61.213 62.100 0.151 0.000 0.968 230 T CB 0.543 69.468 68.868 0.094 0.000 1.135 230 T HN 0.693 nan 8.240 nan 0.000 0.562 231 N N 0.074 118.884 118.700 0.184 0.000 2.690 231 N HA 0.284 5.022 4.740 -0.003 0.000 0.255 231 N C 0.640 176.208 175.510 0.097 0.000 1.195 231 N CA -0.427 52.767 53.050 0.240 0.000 0.790 231 N CB 1.148 39.785 38.487 0.251 0.000 1.216 231 N HN 0.618 nan 8.380 nan 0.000 0.528 232 T N 0.298 114.859 114.554 0.013 0.000 2.567 232 T HA -0.260 4.088 4.350 -0.003 0.000 0.261 232 T C 0.393 174.858 174.700 -0.392 0.000 1.123 232 T CA 1.888 63.841 62.100 -0.245 0.000 1.166 232 T CB -0.288 68.389 68.868 -0.317 0.000 0.860 232 T HN 0.375 nan 8.240 nan 0.000 0.436 233 Y N -1.080 119.262 120.300 0.070 0.000 2.732 233 Y HA 0.619 5.167 4.550 -0.003 0.000 0.327 233 Y C 1.743 177.678 175.900 0.059 0.000 1.162 233 Y CA -0.758 57.372 58.100 0.049 0.000 1.238 233 Y CB 0.499 38.975 38.460 0.027 0.000 1.443 233 Y HN 0.020 nan 8.280 nan 0.000 0.584 234 G N -0.434 108.508 108.800 0.237 0.000 2.744 234 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.211 234 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.211 234 G C 1.318 176.266 174.900 0.080 0.000 1.146 234 G CA 0.139 45.318 45.100 0.131 0.000 0.787 234 G HN 0.464 nan 8.290 nan 0.000 0.534 235 L N 2.672 123.916 121.223 0.036 0.000 2.089 235 L HA -0.188 4.151 4.340 -0.003 0.000 0.213 235 L C 2.976 179.822 176.870 -0.040 0.000 1.079 235 L CA 2.393 57.170 54.840 -0.105 0.000 0.758 235 L CB -0.874 41.068 42.059 -0.195 0.000 0.891 235 L HN 0.353 nan 8.230 nan 0.000 0.433 236 S N -0.309 115.450 115.700 0.098 0.000 2.461 236 S HA -0.292 4.176 4.470 -0.003 0.000 0.249 236 S C 1.574 176.306 174.600 0.221 0.000 1.012 236 S CA 1.396 59.734 58.200 0.230 0.000 0.982 236 S CB -0.945 62.471 63.200 0.359 0.000 0.764 236 S HN 0.840 nan 8.310 nan 0.000 0.506 237 E N -0.036 120.249 120.200 0.141 0.000 2.478 237 E HA 0.116 4.464 4.350 -0.003 0.000 0.194 237 E C 1.585 178.269 176.600 0.139 0.000 1.045 237 E CA -0.020 56.464 56.400 0.140 0.000 0.868 237 E CB 0.093 29.855 29.700 0.104 0.000 0.885 237 E HN 0.268 nan 8.360 nan 0.000 0.505 238 K N 0.937 121.409 120.400 0.121 0.000 2.335 238 K HA 0.135 4.453 4.320 -0.003 0.000 0.195 238 K C 0.894 177.621 176.600 0.212 0.000 1.058 238 K CA 0.358 56.745 56.287 0.167 0.000 0.988 238 K CB 0.652 33.239 32.500 0.146 0.000 0.880 238 K HN 0.177 nan 8.250 nan 0.000 0.513 239 V N 2.709 122.713 119.914 0.151 0.000 2.637 239 V HA 0.277 4.395 4.120 -0.003 0.000 0.296 239 V C -0.042 176.180 176.094 0.213 0.000 1.046 239 V CA 0.259 62.664 62.300 0.175 0.000 1.066 239 V CB 0.671 32.528 31.823 0.056 0.000 0.968 239 V HN 0.510 nan 8.190 nan 0.000 0.483 240 T N 2.654 117.320 114.554 0.187 0.000 2.804 240 T HA 0.725 5.074 4.350 -0.003 0.000 0.290 240 T C -0.389 174.398 174.700 0.144 0.000 1.099 240 T CA -0.426 61.787 62.100 0.189 0.000 1.011 240 T CB 1.863 70.832 68.868 0.169 0.000 1.291 240 T HN 0.848 nan 8.240 nan 0.000 0.523 241 T N 0.863 115.513 114.554 0.160 0.000 2.861 241 T HA 0.427 4.775 4.350 -0.003 0.000 0.287 241 T C 0.988 175.757 174.700 0.115 0.000 1.003 241 T CA -1.149 61.031 62.100 0.133 0.000 0.977 241 T CB 1.980 70.978 68.868 0.216 0.000 0.996 241 T HN 0.838 nan 8.240 nan 0.000 0.448 242 K N 1.577 122.024 120.400 0.079 0.000 2.288 242 K HA 0.061 4.379 4.320 -0.003 0.000 0.201 242 K C 0.244 176.890 176.600 0.076 0.000 1.048 242 K CA 0.605 56.933 56.287 0.069 0.000 0.956 242 K CB -0.032 32.496 32.500 0.047 0.000 0.746 242 K HN 0.439 nan 8.250 nan 0.000 0.461 243 N N 1.307 120.065 118.700 0.096 0.000 2.240 243 N HA 0.124 4.862 4.740 -0.003 0.000 0.302 243 N C -1.591 174.025 175.510 0.177 0.000 1.106 243 N CA -1.040 52.075 53.050 0.109 0.000 0.778 243 N CB 1.792 40.329 38.487 0.083 0.000 1.431 243 N HN 0.071 nan 8.380 nan 0.000 0.479 244 K N 1.187 121.666 120.400 0.133 0.000 2.218 244 K HA 0.381 4.699 4.320 -0.003 0.000 0.276 244 K C -0.939 175.764 176.600 0.171 0.000 1.022 244 K CA -0.248 56.105 56.287 0.110 0.000 0.946 244 K CB 0.609 33.123 32.500 0.023 0.000 1.000 244 K HN 0.450 nan 8.250 nan 0.000 0.468 245 F N -0.806 119.149 119.950 0.009 0.000 2.900 245 F HA 0.638 5.163 4.527 -0.003 0.000 0.375 245 F C -0.718 175.071 175.800 -0.018 0.000 1.258 245 F CA -1.422 56.567 58.000 -0.019 0.000 1.094 245 F CB 0.832 39.804 39.000 -0.047 0.000 1.505 245 F HN 0.162 nan 8.300 nan 0.000 0.510 246 K N 1.008 121.475 120.400 0.110 0.000 2.426 246 K HA 0.094 4.412 4.320 -0.003 0.000 0.254 246 K C -1.356 175.288 176.600 0.073 0.000 0.936 246 K CA -0.403 55.877 56.287 -0.013 0.000 0.801 246 K CB 1.754 34.261 32.500 0.011 0.000 1.139 246 K HN 0.756 nan 8.250 nan 0.000 0.424 247 W N 6.301 127.471 121.300 -0.217 0.000 2.314 247 W HA 0.009 4.667 4.660 -0.003 0.000 0.339 247 W C -1.946 174.443 176.519 -0.217 0.000 1.293 247 W CA -0.631 56.602 57.345 -0.188 0.000 1.288 247 W CB 0.210 29.439 29.460 -0.386 0.000 1.186 247 W HN 0.355 nan 8.180 nan 0.000 0.566 248 P HA -0.037 nan 4.420 nan 0.000 0.267 248 P C -0.592 176.594 177.300 -0.190 0.000 1.200 248 P CA -0.173 62.629 63.100 -0.497 0.000 0.772 248 P CB 0.704 31.701 31.700 -1.173 0.000 0.855 249 L N 4.042 125.208 121.223 -0.094 0.000 2.319 249 L HA 0.318 4.656 4.340 -0.003 0.000 0.280 249 L C -0.756 176.138 176.870 0.039 0.000 1.099 249 L CA -0.042 54.796 54.840 -0.003 0.000 0.828 249 L CB 0.655 42.702 42.059 -0.019 0.000 1.150 249 L HN 0.105 nan 8.230 nan 0.000 0.442 250 V N 5.539 125.509 119.914 0.092 0.000 2.686 250 V HA 0.884 5.003 4.120 -0.003 0.000 0.306 250 V C 0.543 176.678 176.094 0.068 0.000 1.065 250 V CA -0.036 62.311 62.300 0.079 0.000 0.894 250 V CB 0.728 32.536 31.823 -0.024 0.000 1.004 250 V HN 1.198 nan 8.190 nan 0.000 0.424 251 G N 3.847 112.671 108.800 0.040 0.000 2.598 251 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.244 251 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.244 251 G C -0.043 174.873 174.900 0.026 0.000 1.302 251 G CA 0.292 45.418 45.100 0.043 0.000 0.903 251 G HN 0.695 nan 8.290 nan 0.000 0.575 252 E N 0.319 120.532 120.200 0.023 0.000 2.887 252 E HA 0.242 4.590 4.350 -0.003 0.000 0.206 252 E C 0.873 177.437 176.600 -0.059 0.000 0.983 252 E CA 0.680 57.067 56.400 -0.021 0.000 1.141 252 E CB 0.610 30.305 29.700 -0.009 0.000 1.061 252 E HN 0.822 nan 8.360 nan 0.000 0.468 253 T N -0.375 114.167 114.554 -0.020 0.000 2.875 253 T HA 0.301 4.649 4.350 -0.003 0.000 0.307 253 T C 0.106 174.653 174.700 -0.255 0.000 1.013 253 T CA -0.573 61.514 62.100 -0.022 0.000 0.970 253 T CB 0.182 69.149 68.868 0.165 0.000 0.986 253 T HN -0.249 nan 8.240 nan 0.000 0.536 254 E N 2.903 122.626 120.200 -0.795 0.000 2.480 254 E HA 0.328 4.676 4.350 -0.003 0.000 0.258 254 E C -0.305 176.130 176.600 -0.276 0.000 0.984 254 E CA 0.044 56.095 56.400 -0.581 0.000 0.930 254 E CB 0.300 29.505 29.700 -0.825 0.000 0.936 254 E HN 0.461 nan 8.360 nan 0.000 0.466 255 L N 1.822 122.980 121.223 -0.109 0.000 2.303 255 L HA 0.590 4.928 4.340 -0.003 0.000 0.266 255 L C -0.351 176.487 176.870 -0.054 0.000 1.011 255 L CA -0.392 54.426 54.840 -0.036 0.000 0.818 255 L CB 2.084 44.155 42.059 0.020 0.000 1.326 255 L HN 0.414 nan 8.230 nan 0.000 0.435 256 S N 1.773 117.428 115.700 -0.074 0.000 2.397 256 S HA 0.617 5.085 4.470 -0.003 0.000 0.190 256 S C -1.221 173.291 174.600 -0.147 0.000 1.100 256 S CA -0.387 57.761 58.200 -0.086 0.000 1.150 256 S CB -0.221 62.950 63.200 -0.049 0.000 1.302 256 S HN 0.372 nan 8.310 nan 0.000 0.417 257 I N 2.508 122.930 120.570 -0.246 0.000 2.436 257 I HA 0.526 4.694 4.170 -0.003 0.000 0.289 257 I C -0.121 175.817 176.117 -0.299 0.000 1.010 257 I CA -0.614 60.418 61.300 -0.446 0.000 1.098 257 I CB 2.071 39.536 38.000 -0.891 0.000 1.266 257 I HN 0.416 nan 8.210 nan 0.000 0.434 258 E N 5.992 126.046 120.200 -0.242 0.000 2.185 258 E HA 0.398 4.746 4.350 -0.003 0.000 0.261 258 E C -1.024 175.443 176.600 -0.221 0.000 0.879 258 E CA -0.792 55.483 56.400 -0.208 0.000 0.756 258 E CB 1.665 31.297 29.700 -0.113 0.000 1.152 258 E HN 0.385 nan 8.360 nan 0.000 0.416 259 I N 3.443 123.781 120.570 -0.387 0.000 2.379 259 I HA 0.181 4.349 4.170 -0.003 0.000 0.290 259 I C 0.707 176.713 176.117 -0.184 0.000 1.063 259 I CA -0.132 60.971 61.300 -0.328 0.000 1.351 259 I CB 0.270 37.881 38.000 -0.647 0.000 1.410 259 I HN 0.506 nan 8.210 nan 0.000 0.505 260 A N 6.016 128.810 122.820 -0.043 0.000 2.407 260 A HA 0.623 4.942 4.320 -0.003 0.000 0.248 260 A C 0.479 178.104 177.584 0.070 0.000 1.082 260 A CA -0.358 51.688 52.037 0.014 0.000 0.785 260 A CB 0.352 19.369 19.000 0.029 0.000 1.020 260 A HN 0.833 nan 8.150 nan 0.000 0.489 261 A N 1.988 124.853 122.820 0.076 0.000 2.316 261 A HA 0.542 4.860 4.320 -0.003 0.000 0.284 261 A C 0.588 178.227 177.584 0.092 0.000 1.115 261 A CA -0.274 51.824 52.037 0.101 0.000 0.812 261 A CB -0.146 18.906 19.000 0.087 0.000 1.064 261 A HN 1.282 nan 8.150 nan 0.000 0.489 262 N N -0.105 118.659 118.700 0.106 0.000 2.780 262 N HA -0.133 4.605 4.740 -0.003 0.000 0.248 262 N C -0.673 174.898 175.510 0.102 0.000 1.102 262 N CA 1.471 54.579 53.050 0.097 0.000 0.697 262 N CB -1.476 37.056 38.487 0.075 0.000 1.028 262 N HN 0.841 nan 8.380 nan 0.000 0.554 263 Q N -0.473 119.402 119.800 0.127 0.000 2.372 263 Q HA 0.466 4.804 4.340 -0.003 0.000 0.273 263 Q C -0.440 175.661 176.000 0.168 0.000 1.078 263 Q CA -0.712 55.164 55.803 0.123 0.000 0.806 263 Q CB 1.676 30.472 28.738 0.096 0.000 1.332 263 Q HN 0.200 nan 8.270 nan 0.000 0.435 264 S N 0.993 116.787 115.700 0.156 0.000 2.558 264 S HA -0.090 4.378 4.470 -0.003 0.000 0.291 264 S C 0.460 175.225 174.600 0.275 0.000 1.306 264 S CA -0.421 57.901 58.200 0.202 0.000 1.056 264 S CB 0.591 63.883 63.200 0.154 0.000 0.836 264 S HN 0.758 nan 8.310 nan 0.000 0.504 265 W N 2.097 123.466 121.300 0.115 0.000 2.363 265 W HA -0.167 4.492 4.660 -0.003 0.000 0.296 265 W C 1.763 178.368 176.519 0.142 0.000 1.212 265 W CA 1.060 58.491 57.345 0.142 0.000 1.260 265 W CB -0.262 29.298 29.460 0.166 0.000 1.131 265 W HN 0.822 nan 8.180 nan 0.000 0.530 266 A N 0.183 123.150 122.820 0.245 0.000 2.252 266 A HA -0.045 4.273 4.320 -0.003 0.000 0.207 266 A C 1.460 179.061 177.584 0.029 0.000 1.194 266 A CA 1.275 53.376 52.037 0.108 0.000 0.809 266 A CB -0.833 18.249 19.000 0.137 0.000 0.814 266 A HN 0.245 nan 8.150 nan 0.000 0.482 267 S N -1.485 114.230 115.700 0.025 0.000 2.664 267 S HA 0.310 4.778 4.470 -0.003 0.000 0.245 267 S C 0.053 174.626 174.600 -0.046 0.000 1.019 267 S CA -0.448 57.749 58.200 -0.005 0.000 0.996 267 S CB -0.063 63.153 63.200 0.027 0.000 0.878 267 S HN 0.472 nan 8.310 nan 0.000 0.493 268 Q N 1.251 120.993 119.800 -0.096 0.000 3.429 268 Q HA 0.380 4.718 4.340 -0.003 0.000 0.237 268 Q C -0.972 174.879 176.000 -0.248 0.000 0.932 268 Q CA -0.308 55.419 55.803 -0.127 0.000 0.731 268 Q CB 0.927 29.624 28.738 -0.069 0.000 1.383 268 Q HN 0.289 nan 8.270 nan 0.000 0.446 269 N N 0.516 119.010 118.700 -0.343 0.000 2.200 269 N HA 0.277 5.016 4.740 -0.003 0.000 0.224 269 N C 0.038 175.054 175.510 -0.824 0.000 1.179 269 N CA 0.269 53.056 53.050 -0.438 0.000 0.877 269 N CB 2.003 40.330 38.487 -0.267 0.000 1.072 269 N HN 0.567 nan 8.380 nan 0.000 0.519 270 G N -1.565 106.461 108.800 -1.289 0.000 2.328 270 G HA2 0.485 4.443 3.960 -0.003 0.000 0.299 270 G HA3 0.485 4.443 3.960 -0.003 0.000 0.299 270 G C -0.873 173.265 174.900 -1.270 0.000 1.435 270 G CA -0.135 43.941 45.100 -1.705 0.000 0.865 270 G HN 0.371 nan 8.290 nan 0.000 0.601 271 G N -1.469 106.633 108.800 -1.163 0.000 2.317 271 G HA2 0.658 4.616 3.960 -0.003 0.000 0.293 271 G HA3 0.658 4.616 3.960 -0.003 0.000 0.293 271 G C -1.075 173.709 174.900 -0.193 0.000 1.287 271 G CA 0.518 45.334 45.100 -0.473 0.000 0.850 271 G HN 1.716 nan 8.290 nan 0.000 0.515 272 S N 0.297 115.975 115.700 -0.037 0.000 2.779 272 S HA 0.717 5.186 4.470 -0.003 0.000 0.293 272 S C -0.554 174.077 174.600 0.051 0.000 1.150 272 S CA -0.430 57.781 58.200 0.018 0.000 1.057 272 S CB 1.456 64.637 63.200 -0.032 0.000 1.021 272 S HN 1.238 nan 8.310 nan 0.000 0.485 273 T N 0.265 114.867 114.554 0.080 0.000 2.841 273 T HA 0.653 5.001 4.350 -0.003 0.000 0.285 273 T C -0.217 174.494 174.700 0.018 0.000 0.991 273 T CA -0.756 61.373 62.100 0.048 0.000 0.966 273 T CB 1.396 70.300 68.868 0.061 0.000 0.962 273 T HN 0.381 nan 8.240 nan 0.000 0.438 274 T N 2.039 116.593 114.554 0.001 0.000 2.928 274 T HA 0.742 5.090 4.350 -0.003 0.000 0.284 274 T C 0.016 174.704 174.700 -0.021 0.000 1.008 274 T CA -0.735 61.358 62.100 -0.013 0.000 1.057 274 T CB 1.529 70.388 68.868 -0.015 0.000 1.018 274 T HN 0.931 nan 8.240 nan 0.000 0.493 275 T N 0.380 114.911 114.554 -0.038 0.000 3.483 275 T HA 0.405 4.753 4.350 -0.003 0.000 0.329 275 T C -0.728 173.910 174.700 -0.104 0.000 1.014 275 T CA -0.747 61.320 62.100 -0.055 0.000 1.056 275 T CB 0.629 69.467 68.868 -0.051 0.000 1.090 275 T HN 0.477 nan 8.240 nan 0.000 0.460 276 S N 4.677 120.317 115.700 -0.100 0.000 2.564 276 S HA 0.633 5.101 4.470 -0.003 0.000 0.278 276 S C -0.065 174.412 174.600 -0.206 0.000 1.333 276 S CA -0.654 57.456 58.200 -0.151 0.000 1.048 276 S CB 0.339 63.491 63.200 -0.080 0.000 0.900 276 S HN 0.665 nan 8.310 nan 0.000 0.505 277 L N 1.575 122.574 121.223 -0.374 0.000 2.333 277 L HA 0.597 4.935 4.340 -0.003 0.000 0.263 277 L C -0.272 176.504 176.870 -0.156 0.000 1.014 277 L CA -0.674 53.974 54.840 -0.318 0.000 0.820 277 L CB 2.280 44.020 42.059 -0.532 0.000 1.352 277 L HN 0.518 nan 8.230 nan 0.000 0.421 278 S N 0.983 116.679 115.700 -0.007 0.000 2.561 278 S HA 0.458 4.927 4.470 -0.003 0.000 0.303 278 S C -1.041 173.634 174.600 0.124 0.000 1.110 278 S CA -0.720 57.526 58.200 0.077 0.000 1.034 278 S CB 1.918 65.147 63.200 0.048 0.000 1.010 278 S HN 0.385 nan 8.310 nan 0.000 0.482 279 Q N 1.705 121.606 119.800 0.169 0.000 2.282 279 Q HA 0.647 4.985 4.340 -0.003 0.000 0.260 279 Q C -0.685 175.371 176.000 0.093 0.000 0.964 279 Q CA -0.390 55.501 55.803 0.146 0.000 0.880 279 Q CB 2.094 30.929 28.738 0.162 0.000 1.286 279 Q HN 0.661 nan 8.270 nan 0.000 0.445 280 S N 1.498 117.241 115.700 0.072 0.000 2.541 280 S HA 0.770 5.238 4.470 -0.003 0.000 0.271 280 S C -1.330 173.299 174.600 0.048 0.000 1.133 280 S CA -0.475 57.759 58.200 0.057 0.000 0.876 280 S CB 1.449 64.680 63.200 0.051 0.000 1.105 280 S HN 0.276 nan 8.310 nan 0.000 0.470 281 V N 2.742 122.684 119.914 0.047 0.000 3.049 281 V HA 0.689 4.807 4.120 -0.003 0.000 0.309 281 V C -0.599 175.526 176.094 0.053 0.000 1.148 281 V CA -1.095 61.231 62.300 0.043 0.000 0.990 281 V CB 2.052 33.895 31.823 0.034 0.000 1.039 281 V HN 0.939 nan 8.190 nan 0.000 0.430 282 R N 3.218 123.749 120.500 0.052 0.000 2.312 282 R HA 0.609 4.947 4.340 -0.003 0.000 0.310 282 R C -2.813 173.526 176.300 0.064 0.000 1.064 282 R CA -1.220 54.921 56.100 0.067 0.000 0.983 282 R CB 1.098 31.432 30.300 0.057 0.000 1.139 282 R HN 0.575 nan 8.270 nan 0.000 0.536 283 P HA 0.267 nan 4.420 nan 0.000 0.279 283 P C -0.911 176.418 177.300 0.048 0.000 1.252 283 P CA -0.461 62.669 63.100 0.049 0.000 0.811 283 P CB 1.551 33.275 31.700 0.040 0.000 1.035 284 T N 1.038 115.612 114.554 0.033 0.000 3.250 284 T HA 0.252 4.600 4.350 -0.003 0.000 0.391 284 T C -0.331 174.378 174.700 0.015 0.000 1.502 284 T CA -0.320 61.796 62.100 0.027 0.000 1.320 284 T CB -0.203 68.683 68.868 0.029 0.000 1.102 284 T HN 0.046 nan 8.240 nan 0.000 0.610 285 V N 5.706 125.619 119.914 -0.002 0.000 2.387 285 V HA 0.216 4.334 4.120 -0.003 0.000 0.260 285 V C -1.936 174.151 176.094 -0.012 0.000 1.054 285 V CA -1.967 60.329 62.300 -0.007 0.000 0.967 285 V CB 0.047 31.851 31.823 -0.032 0.000 1.036 285 V HN 0.503 nan 8.190 nan 0.000 0.481 286 P HA 0.035 nan 4.420 nan 0.000 0.270 286 P C 0.014 177.308 177.300 -0.011 0.000 1.216 286 P CA 0.164 63.264 63.100 -0.001 0.000 0.788 286 P CB 0.478 32.182 31.700 0.007 0.000 0.883 287 A N 2.214 125.027 122.820 -0.012 0.000 2.462 287 A HA 0.159 4.477 4.320 -0.003 0.000 0.243 287 A C 0.674 178.247 177.584 -0.019 0.000 1.076 287 A CA -0.141 51.885 52.037 -0.018 0.000 0.773 287 A CB -0.714 18.279 19.000 -0.013 0.000 1.010 287 A HN 0.719 nan 8.150 nan 0.000 0.493 288 R N 0.791 121.276 120.500 -0.025 0.000 3.038 288 R HA -0.149 4.189 4.340 -0.003 0.000 0.242 288 R C -0.950 175.333 176.300 -0.029 0.000 0.866 288 R CA 1.101 57.184 56.100 -0.029 0.000 0.601 288 R CB -1.798 28.485 30.300 -0.027 0.000 1.107 288 R HN 0.783 nan 8.270 nan 0.000 0.492 289 S N 0.460 116.145 115.700 -0.025 0.000 2.579 289 S HA 0.491 4.959 4.470 -0.003 0.000 0.272 289 S C -1.403 173.198 174.600 0.001 0.000 1.141 289 S CA -1.026 57.164 58.200 -0.016 0.000 0.843 289 S CB 1.955 65.159 63.200 0.006 0.000 1.122 289 S HN 0.452 nan 8.310 nan 0.000 0.468 290 K N 0.693 121.100 120.400 0.013 0.000 2.323 290 K HA 0.737 5.055 4.320 -0.003 0.000 0.259 290 K C -1.295 175.506 176.600 0.335 0.000 0.947 290 K CA -0.526 55.824 56.287 0.105 0.000 0.819 290 K CB 1.619 34.045 32.500 -0.123 0.000 1.109 290 K HN 0.569 nan 8.250 nan 0.000 0.429 291 I N 4.194 124.977 120.570 0.355 0.000 2.412 291 I HA 0.392 4.561 4.170 -0.003 0.000 0.296 291 I C -2.450 173.767 176.117 0.167 0.000 0.987 291 I CA -2.486 58.972 61.300 0.264 0.000 1.180 291 I CB 1.994 40.060 38.000 0.110 0.000 1.340 291 I HN 0.654 nan 8.210 nan 0.000 0.455 292 P HA 0.197 nan 4.420 nan 0.000 0.279 292 P C -1.265 175.810 177.300 -0.376 0.000 1.239 292 P CA -0.144 62.519 63.100 -0.728 0.000 0.789 292 P CB 1.435 32.612 31.700 -0.871 0.000 0.933 293 V N 3.235 122.926 119.914 -0.372 0.000 2.604 293 V HA 0.563 4.681 4.120 -0.003 0.000 0.305 293 V C 0.149 176.106 176.094 -0.229 0.000 1.043 293 V CA -0.500 61.669 62.300 -0.218 0.000 0.888 293 V CB 1.963 33.698 31.823 -0.147 0.000 0.995 293 V HN 0.576 nan 8.190 nan 0.000 0.429 294 K N 4.596 124.893 120.400 -0.172 0.000 2.501 294 K HA 0.687 5.005 4.320 -0.003 0.000 0.252 294 K C -2.096 174.419 176.600 -0.141 0.000 0.934 294 K CA -0.627 55.560 56.287 -0.167 0.000 0.797 294 K CB 2.394 34.801 32.500 -0.154 0.000 1.270 294 K HN 0.697 nan 8.250 nan 0.000 0.431 295 I N 3.678 124.147 120.570 -0.168 0.000 2.500 295 I HA 0.218 4.386 4.170 -0.003 0.000 0.286 295 I C -0.536 175.427 176.117 -0.258 0.000 1.063 295 I CA -0.713 60.476 61.300 -0.186 0.000 1.062 295 I CB 2.098 39.975 38.000 -0.206 0.000 1.223 295 I HN 0.538 nan 8.210 nan 0.000 0.435 296 E N 7.005 127.049 120.200 -0.260 0.000 2.197 296 E HA 0.548 4.896 4.350 -0.003 0.000 0.281 296 E C -1.026 175.179 176.600 -0.658 0.000 0.995 296 E CA -0.709 55.412 56.400 -0.465 0.000 0.808 296 E CB 2.340 31.767 29.700 -0.454 0.000 1.093 296 E HN 0.437 nan 8.360 nan 0.000 0.394 297 L N 3.793 124.546 121.223 -0.782 0.000 2.307 297 L HA 0.462 4.800 4.340 -0.003 0.000 0.284 297 L C -0.818 175.642 176.870 -0.684 0.000 1.023 297 L CA -0.731 53.648 54.840 -0.767 0.000 0.810 297 L CB 0.236 41.655 42.059 -1.067 0.000 1.231 297 L HN 0.543 nan 8.230 nan 0.000 0.423 298 Y N 1.808 121.954 120.300 -0.256 0.000 2.693 298 Y HA 0.632 5.180 4.550 -0.003 0.000 0.331 298 Y C -0.149 175.600 175.900 -0.252 0.000 1.092 298 Y CA -1.121 56.781 58.100 -0.331 0.000 1.131 298 Y CB 1.453 39.533 38.460 -0.634 0.000 1.318 298 Y HN 0.303 nan 8.280 nan 0.000 0.510 299 K N 1.198 121.606 120.400 0.014 0.000 2.535 299 K HA 0.841 5.159 4.320 -0.003 0.000 0.250 299 K C -2.023 174.631 176.600 0.091 0.000 0.948 299 K CA -0.363 55.951 56.287 0.046 0.000 0.796 299 K CB 1.725 34.265 32.500 0.067 0.000 1.216 299 K HN 0.888 nan 8.250 nan 0.000 0.432 300 A N 3.133 126.054 122.820 0.169 0.000 2.594 300 A HA 0.688 5.006 4.320 -0.003 0.000 0.295 300 A C -1.976 175.709 177.584 0.169 0.000 1.071 300 A CA -0.782 51.373 52.037 0.196 0.000 0.685 300 A CB 1.272 20.465 19.000 0.322 0.000 1.285 300 A HN 0.758 nan 8.150 nan 0.000 0.405 301 D N -0.114 120.359 120.400 0.122 0.000 2.857 301 D HA 0.613 5.252 4.640 -0.003 0.000 0.227 301 D C -0.877 175.479 176.300 0.095 0.000 1.192 301 D CA -0.267 53.783 54.000 0.083 0.000 0.857 301 D CB 1.730 42.551 40.800 0.035 0.000 1.645 301 D HN 0.544 nan 8.370 nan 0.000 0.482 302 I N 0.652 121.279 120.570 0.095 0.000 2.740 302 I HA 0.795 4.964 4.170 -0.003 0.000 0.303 302 I C -1.433 174.737 176.117 0.089 0.000 1.044 302 I CA -0.235 61.164 61.300 0.165 0.000 1.064 302 I CB 2.083 40.259 38.000 0.294 0.000 1.249 302 I HN 0.708 nan 8.210 nan 0.000 0.433 303 S N 5.986 121.781 115.700 0.158 0.000 2.586 303 S HA 0.686 5.154 4.470 -0.003 0.000 0.296 303 S C -1.492 173.203 174.600 0.158 0.000 1.120 303 S CA -0.641 57.562 58.200 0.005 0.000 0.927 303 S CB 0.462 63.633 63.200 -0.047 0.000 1.114 303 S HN 1.104 nan 8.310 nan 0.000 0.453 304 Y N -0.612 119.852 120.300 0.272 0.000 2.689 304 Y HA 0.895 5.443 4.550 -0.003 0.000 0.333 304 Y C -3.387 172.713 175.900 0.334 0.000 1.208 304 Y CA -2.420 55.821 58.100 0.234 0.000 1.055 304 Y CB 0.192 38.734 38.460 0.136 0.000 1.304 304 Y HN 0.484 nan 8.280 nan 0.000 0.455 305 P HA 0.255 nan 4.420 nan 0.000 0.285 305 P C -1.408 176.217 177.300 0.543 0.000 1.259 305 P CA 0.086 63.415 63.100 0.381 0.000 0.794 305 P CB 0.995 32.825 31.700 0.216 0.000 0.940 306 Y N 0.118 120.672 120.300 0.425 0.000 2.730 306 Y HA 0.854 5.402 4.550 -0.003 0.000 0.325 306 Y C -0.494 175.514 175.900 0.180 0.000 1.132 306 Y CA -1.412 56.901 58.100 0.354 0.000 1.206 306 Y CB 1.362 40.184 38.460 0.603 0.000 1.390 306 Y HN 0.491 nan 8.280 nan 0.000 0.555 307 E N 0.380 120.658 120.200 0.130 0.000 2.748 307 E HA 0.376 4.724 4.350 -0.003 0.000 0.320 307 E C -2.490 174.072 176.600 -0.063 0.000 0.996 307 E CA -0.450 55.967 56.400 0.029 0.000 0.835 307 E CB 0.711 30.363 29.700 -0.079 0.000 1.265 307 E HN 0.577 nan 8.360 nan 0.000 0.420 308 F N 1.909 121.940 119.950 0.135 0.000 2.712 308 F HA 0.679 5.204 4.527 -0.003 0.000 0.367 308 F C 0.015 175.772 175.800 -0.071 0.000 1.132 308 F CA -0.836 57.156 58.000 -0.013 0.000 1.066 308 F CB 1.641 40.559 39.000 -0.138 0.000 1.416 308 F HN 0.195 nan 8.300 nan 0.000 0.515 309 K N 0.880 121.348 120.400 0.113 0.000 2.427 309 K HA 0.744 5.062 4.320 -0.003 0.000 0.252 309 K C -1.432 175.169 176.600 0.002 0.000 0.931 309 K CA -0.726 55.581 56.287 0.033 0.000 0.793 309 K CB 2.107 34.613 32.500 0.011 0.000 1.211 309 K HN 0.639 nan 8.250 nan 0.000 0.426 310 A N 2.471 125.300 122.820 0.016 0.000 2.330 310 A HA 0.402 4.721 4.320 -0.003 0.000 0.327 310 A C -0.696 176.942 177.584 0.091 0.000 1.155 310 A CA -0.711 51.348 52.037 0.036 0.000 0.803 310 A CB 0.550 19.592 19.000 0.071 0.000 1.208 310 A HN 0.584 nan 8.150 nan 0.000 0.477 311 D N 2.195 122.643 120.400 0.080 0.000 2.325 311 D HA 0.247 4.885 4.640 -0.003 0.000 0.251 311 D C 0.171 176.553 176.300 0.137 0.000 1.196 311 D CA 0.345 54.397 54.000 0.086 0.000 0.866 311 D CB 1.601 42.424 40.800 0.039 0.000 1.101 311 D HN 0.357 nan 8.370 nan 0.000 0.476 312 V N 2.118 122.143 119.914 0.185 0.000 2.498 312 V HA 0.527 4.645 4.120 -0.003 0.000 0.279 312 V C -0.207 175.990 176.094 0.172 0.000 1.048 312 V CA -0.194 62.239 62.300 0.221 0.000 0.967 312 V CB 1.213 33.254 31.823 0.363 0.000 0.988 312 V HN 0.547 nan 8.190 nan 0.000 0.473 313 S N 6.235 121.979 115.700 0.074 0.000 2.536 313 S HA 0.881 5.349 4.470 -0.003 0.000 0.287 313 S C -0.989 173.572 174.600 -0.065 0.000 1.101 313 S CA -0.608 57.560 58.200 -0.053 0.000 0.950 313 S CB 1.712 64.842 63.200 -0.116 0.000 1.056 313 S HN 1.488 nan 8.310 nan 0.000 0.481 314 Y N -1.115 119.026 120.300 -0.265 0.000 2.677 314 Y HA 0.821 5.369 4.550 -0.003 0.000 0.334 314 Y C -1.382 174.355 175.900 -0.272 0.000 1.154 314 Y CA -1.317 56.494 58.100 -0.481 0.000 1.070 314 Y CB 0.178 37.996 38.460 -1.070 0.000 1.294 314 Y HN 0.455 nan 8.280 nan 0.000 0.475 315 D N 0.967 121.297 120.400 -0.117 0.000 2.193 315 D HA 0.478 5.116 4.640 -0.003 0.000 0.249 315 D C -1.546 174.804 176.300 0.083 0.000 1.034 315 D CA -0.138 53.831 54.000 -0.051 0.000 0.902 315 D CB 1.952 42.734 40.800 -0.030 0.000 1.182 315 D HN 0.555 nan 8.370 nan 0.000 0.436 316 L N 1.733 123.024 121.223 0.113 0.000 2.343 316 L HA 0.419 4.757 4.340 -0.003 0.000 0.278 316 L C -0.774 176.179 176.870 0.139 0.000 0.996 316 L CA -0.185 54.767 54.840 0.187 0.000 0.831 316 L CB 1.743 43.941 42.059 0.231 0.000 1.232 316 L HN 0.238 nan 8.230 nan 0.000 0.413 317 T N 6.178 120.793 114.554 0.102 0.000 2.772 317 T HA 0.546 4.894 4.350 -0.003 0.000 0.288 317 T C -0.291 174.436 174.700 0.044 0.000 0.994 317 T CA -0.280 61.854 62.100 0.056 0.000 0.951 317 T CB 0.583 69.474 68.868 0.039 0.000 0.933 317 T HN 0.350 nan 8.240 nan 0.000 0.447 318 L N 3.127 124.359 121.223 0.014 0.000 2.264 318 L HA 0.575 4.913 4.340 -0.003 0.000 0.289 318 L C 0.289 177.141 176.870 -0.030 0.000 1.044 318 L CA -0.438 54.302 54.840 -0.165 0.000 0.807 318 L CB 1.123 42.935 42.059 -0.412 0.000 1.192 318 L HN 0.543 nan 8.230 nan 0.000 0.425 319 S N 1.604 117.320 115.700 0.026 0.000 2.557 319 S HA 0.926 5.394 4.470 -0.003 0.000 0.291 319 S C -0.011 174.775 174.600 0.309 0.000 1.116 319 S CA -0.485 57.848 58.200 0.222 0.000 0.992 319 S CB 2.180 65.460 63.200 0.133 0.000 1.028 319 S HN 0.935 nan 8.310 nan 0.000 0.484 320 G N 1.692 110.781 108.800 0.483 0.000 2.327 320 G HA2 0.420 4.378 3.960 -0.003 0.000 0.291 320 G HA3 0.420 4.378 3.960 -0.003 0.000 0.291 320 G C -1.779 173.372 174.900 0.418 0.000 1.290 320 G CA -0.839 44.520 45.100 0.431 0.000 0.857 320 G HN 0.747 nan 8.290 nan 0.000 0.520 321 F N -0.285 119.827 119.950 0.271 0.000 2.470 321 F HA 0.870 5.395 4.527 -0.003 0.000 0.329 321 F C -0.067 175.746 175.800 0.022 0.000 1.072 321 F CA -1.593 56.505 58.000 0.164 0.000 0.989 321 F CB 1.108 40.229 39.000 0.202 0.000 1.193 321 F HN 0.410 nan 8.300 nan 0.000 0.481 322 L N 3.716 125.001 121.223 0.105 0.000 2.371 322 L HA 0.423 4.761 4.340 -0.003 0.000 0.272 322 L C 0.405 177.307 176.870 0.054 0.000 1.124 322 L CA -0.941 53.815 54.840 -0.140 0.000 0.816 322 L CB 0.426 42.303 42.059 -0.303 0.000 1.129 322 L HN 0.578 nan 8.230 nan 0.000 0.448 323 R N 0.798 121.267 120.500 -0.053 0.000 2.539 323 R HA -0.037 4.301 4.340 -0.003 0.000 0.275 323 R C 0.449 176.796 176.300 0.078 0.000 1.077 323 R CA -0.350 55.782 56.100 0.053 0.000 1.097 323 R CB 0.314 30.578 30.300 -0.059 0.000 1.018 323 R HN 0.722 nan 8.270 nan 0.000 0.483 324 W N 3.850 125.151 121.300 0.002 0.000 2.379 324 W HA -0.043 4.615 4.660 -0.003 0.000 0.307 324 W C 1.656 178.164 176.519 -0.019 0.000 1.200 324 W CA 1.985 59.313 57.345 -0.030 0.000 1.297 324 W CB -0.559 28.867 29.460 -0.056 0.000 1.140 324 W HN 0.718 nan 8.180 nan 0.000 0.507 325 G N 0.410 109.024 108.800 -0.311 0.000 2.574 325 G HA2 0.083 4.041 3.960 -0.003 0.000 0.220 325 G HA3 0.083 4.041 3.960 -0.003 0.000 0.220 325 G C 0.634 175.261 174.900 -0.456 0.000 1.173 325 G CA 1.237 45.972 45.100 -0.608 0.000 0.772 325 G HN 0.799 nan 8.290 nan 0.000 0.585 326 G N -0.963 107.719 108.800 -0.196 0.000 2.476 326 G HA2 0.462 4.420 3.960 -0.003 0.000 0.309 326 G HA3 0.462 4.420 3.960 -0.003 0.000 0.309 326 G C -1.173 173.647 174.900 -0.132 0.000 1.575 326 G CA -0.246 44.794 45.100 -0.100 0.000 0.913 326 G HN 0.715 nan 8.290 nan 0.000 0.623 327 N N -0.140 118.300 118.700 -0.434 0.000 2.545 327 N HA 0.719 5.457 4.740 -0.003 0.000 0.289 327 N C 0.722 175.594 175.510 -1.063 0.000 1.279 327 N CA -0.496 52.257 53.050 -0.496 0.000 0.824 327 N CB 2.267 40.530 38.487 -0.374 0.000 1.395 327 N HN 0.616 nan 8.380 nan 0.000 0.526 328 A N -1.053 121.399 122.820 -0.614 0.000 2.345 328 A HA 0.064 4.383 4.320 -0.003 0.000 0.225 328 A C -0.377 176.963 177.584 -0.406 0.000 1.243 328 A CA -0.601 51.073 52.037 -0.604 0.000 0.875 328 A CB -0.511 18.471 19.000 -0.030 0.000 0.929 328 A HN 0.711 nan 8.150 nan 0.000 0.502 329 W N 1.400 122.302 121.300 -0.663 0.000 2.264 329 W HA 0.023 4.682 4.660 -0.003 0.000 0.331 329 W C 1.153 177.132 176.519 -0.900 0.000 1.364 329 W CA 0.284 57.129 57.345 -0.834 0.000 1.253 329 W CB 0.295 29.077 29.460 -1.131 0.000 1.215 329 W HN 0.640 nan 8.180 nan 0.000 0.561 330 Y N 2.500 122.030 120.300 -1.282 0.000 2.283 330 Y HA -0.313 4.235 4.550 -0.003 0.000 0.285 330 Y C 2.050 177.571 175.900 -0.632 0.000 1.176 330 Y CA 2.364 59.929 58.100 -0.893 0.000 1.229 330 Y CB -0.993 36.975 38.460 -0.820 0.000 0.975 330 Y HN 0.257 nan 8.280 nan 0.000 0.537 331 T N -3.305 110.567 114.554 -1.136 0.000 3.122 331 T HA 0.087 4.435 4.350 -0.003 0.000 0.250 331 T C 0.049 174.575 174.700 -0.289 0.000 1.067 331 T CA 0.186 61.886 62.100 -0.666 0.000 0.966 331 T CB -0.814 67.666 68.868 -0.647 0.000 1.002 331 T HN 0.622 nan 8.240 nan 0.000 0.542 332 H N 2.175 121.017 119.070 -0.380 0.000 2.496 332 H HA -0.067 4.487 4.556 -0.003 0.000 0.323 332 H C -2.329 172.843 175.328 -0.259 0.000 1.054 332 H CA 0.584 56.421 56.048 -0.351 0.000 1.095 332 H CB -1.399 28.151 29.762 -0.354 0.000 1.595 332 H HN 0.491 nan 8.280 nan 0.000 0.388 333 P HA -0.025 nan 4.420 nan 0.000 0.264 333 P C 0.733 178.001 177.300 -0.052 0.000 1.229 333 P CA 0.167 63.194 63.100 -0.122 0.000 0.780 333 P CB 0.508 32.095 31.700 -0.188 0.000 0.808 334 D N 2.264 122.684 120.400 0.033 0.000 2.340 334 D HA -0.109 4.529 4.640 -0.003 0.000 0.220 334 D C 0.649 177.067 176.300 0.197 0.000 1.039 334 D CA 0.279 54.386 54.000 0.178 0.000 0.866 334 D CB -0.657 40.316 40.800 0.288 0.000 0.913 334 D HN 0.263 nan 8.370 nan 0.000 0.523 335 N N 1.466 120.222 118.700 0.093 0.000 2.346 335 N HA -0.044 4.694 4.740 -0.003 0.000 0.225 335 N C -0.227 175.327 175.510 0.073 0.000 1.144 335 N CA -0.373 52.718 53.050 0.068 0.000 0.837 335 N CB -0.316 38.197 38.487 0.043 0.000 1.069 335 N HN 0.015 nan 8.380 nan 0.000 0.487 336 R N -0.342 120.225 120.500 0.113 0.000 3.225 336 R HA -0.115 4.223 4.340 -0.003 0.000 0.245 336 R C -2.060 174.343 176.300 0.173 0.000 0.928 336 R CA 0.350 56.550 56.100 0.167 0.000 0.632 336 R CB -1.511 28.833 30.300 0.073 0.000 1.038 336 R HN 0.492 nan 8.270 nan 0.000 0.461 337 P HA 0.040 nan 4.420 nan 0.000 0.274 337 P C -0.359 177.134 177.300 0.322 0.000 1.246 337 P CA -0.270 62.967 63.100 0.228 0.000 0.795 337 P CB 0.525 32.402 31.700 0.294 0.000 1.006 338 N N 0.848 119.697 118.700 0.249 0.000 2.411 338 N HA 0.066 4.804 4.740 -0.003 0.000 0.259 338 N C -0.599 175.037 175.510 0.210 0.000 1.103 338 N CA 0.178 53.376 53.050 0.248 0.000 0.954 338 N CB 0.251 38.826 38.487 0.146 0.000 1.085 338 N HN 0.497 nan 8.380 nan 0.000 0.485 339 W N 2.350 123.670 121.300 0.034 0.000 2.520 339 W HA 0.283 4.941 4.660 -0.003 0.000 0.323 339 W C -0.583 176.037 176.519 0.169 0.000 1.062 339 W CA -0.494 56.829 57.345 -0.037 0.000 1.215 339 W CB 1.260 30.561 29.460 -0.265 0.000 1.340 339 W HN 0.367 nan 8.180 nan 0.000 0.516 340 N N 2.861 121.369 118.700 -0.319 0.000 2.352 340 N HA 0.262 5.000 4.740 -0.003 0.000 0.291 340 N C -1.687 173.813 175.510 -0.017 0.000 1.040 340 N CA -0.332 52.692 53.050 -0.044 0.000 0.864 340 N CB 1.414 39.817 38.487 -0.140 0.000 1.440 340 N HN 0.416 nan 8.380 nan 0.000 0.483 341 H N -0.173 118.962 119.070 0.108 0.000 2.996 341 H HA 0.602 5.156 4.556 -0.003 0.000 0.368 341 H C -1.372 173.931 175.328 -0.041 0.000 1.185 341 H CA -0.529 55.577 56.048 0.098 0.000 1.160 341 H CB 1.565 31.588 29.762 0.436 0.000 1.820 341 H HN 0.404 nan 8.280 nan 0.000 0.547 342 T N 2.978 117.169 114.554 -0.605 0.000 2.921 342 T HA 0.535 4.883 4.350 -0.003 0.000 0.297 342 T C -1.543 172.956 174.700 -0.335 0.000 1.013 342 T CA -0.607 61.307 62.100 -0.309 0.000 0.990 342 T CB 0.352 69.121 68.868 -0.165 0.000 1.023 342 T HN 0.206 nan 8.240 nan 0.000 0.447 343 F N 2.612 122.597 119.950 0.057 0.000 2.422 343 F HA 0.613 5.138 4.527 -0.003 0.000 0.333 343 F C 0.232 175.993 175.800 -0.065 0.000 1.095 343 F CA -1.226 56.804 58.000 0.050 0.000 1.038 343 F CB 1.977 41.053 39.000 0.125 0.000 1.156 343 F HN 0.384 nan 8.300 nan 0.000 0.483 344 V N 5.327 125.282 119.914 0.068 0.000 2.334 344 V HA 0.204 4.322 4.120 -0.003 0.000 0.267 344 V C 0.090 176.091 176.094 -0.155 0.000 1.040 344 V CA -0.511 61.740 62.300 -0.081 0.000 0.866 344 V CB 0.573 32.328 31.823 -0.113 0.000 1.019 344 V HN 0.373 nan 8.190 nan 0.000 0.468 345 I N 5.814 126.193 120.570 -0.319 0.000 2.260 345 I HA 0.605 4.773 4.170 -0.003 0.000 0.297 345 I C 0.899 176.762 176.117 -0.423 0.000 1.143 345 I CA 0.715 61.759 61.300 -0.427 0.000 1.271 345 I CB -0.378 37.182 38.000 -0.734 0.000 1.461 345 I HN 0.806 nan 8.210 nan 0.000 0.530 346 G N 8.081 116.742 108.800 -0.233 0.000 2.367 346 G HA2 0.234 4.192 3.960 -0.003 0.000 0.272 346 G HA3 0.234 4.192 3.960 -0.003 0.000 0.272 346 G C -3.035 171.817 174.900 -0.081 0.000 1.271 346 G CA -0.657 44.351 45.100 -0.153 0.000 0.893 346 G HN 0.265 nan 8.290 nan 0.000 0.485 347 P HA 0.163 nan 4.420 nan 0.000 0.265 347 P C -0.630 176.692 177.300 0.036 0.000 1.187 347 P CA 0.108 63.214 63.100 0.011 0.000 0.766 347 P CB 0.169 31.877 31.700 0.014 0.000 0.820 348 Y N 2.681 122.949 120.300 -0.053 0.000 2.717 348 Y HA -0.070 4.479 4.550 -0.003 0.000 0.330 348 Y C 1.474 177.338 175.900 -0.061 0.000 1.217 348 Y CA 0.830 58.897 58.100 -0.056 0.000 1.506 348 Y CB 0.555 38.986 38.460 -0.047 0.000 1.268 348 Y HN 0.352 nan 8.280 nan 0.000 0.561 349 K N 2.698 122.772 120.400 -0.543 0.000 2.344 349 K HA 0.096 4.415 4.320 -0.003 0.000 0.200 349 K C -0.962 175.276 176.600 -0.605 0.000 1.132 349 K CA 1.104 57.152 56.287 -0.398 0.000 0.935 349 K CB 0.373 32.723 32.500 -0.251 0.000 1.089 349 K HN 0.963 nan 8.250 nan 0.000 0.496 350 D N -1.665 118.155 120.400 -0.967 0.000 2.728 350 D HA 0.061 4.700 4.640 -0.003 0.000 0.249 350 D C 0.093 175.943 176.300 -0.749 0.000 1.225 350 D CA -0.535 53.009 54.000 -0.761 0.000 0.748 350 D CB 0.604 41.202 40.800 -0.338 0.000 1.326 350 D HN -0.165 nan 8.370 nan 0.000 0.426 351 K N 0.292 120.362 120.400 -0.549 0.000 2.074 351 K HA -0.096 4.222 4.320 -0.003 0.000 0.209 351 K C 1.924 178.058 176.600 -0.777 0.000 1.048 351 K CA 1.775 57.701 56.287 -0.602 0.000 0.926 351 K CB -0.378 31.803 32.500 -0.532 0.000 0.713 351 K HN 0.482 nan 8.250 nan 0.000 0.444 352 A N 1.810 124.060 122.820 -0.950 0.000 1.978 352 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 352 A C 2.097 179.464 177.584 -0.362 0.000 1.170 352 A CA 2.107 53.435 52.037 -1.181 0.000 0.636 352 A CB -0.455 18.229 19.000 -0.527 0.000 0.810 352 A HN 0.417 nan 8.150 nan 0.000 0.448 353 S N -1.826 113.737 115.700 -0.228 0.000 2.557 353 S HA 0.297 4.765 4.470 -0.003 0.000 0.223 353 S C 0.526 175.208 174.600 0.137 0.000 0.969 353 S CA 0.319 58.531 58.200 0.019 0.000 0.927 353 S CB -0.046 63.088 63.200 -0.110 0.000 0.806 353 S HN 0.217 nan 8.310 nan 0.000 0.489 354 S N 1.241 116.979 115.700 0.063 0.000 2.434 354 S HA 0.491 4.959 4.470 -0.003 0.000 0.318 354 S C 1.006 175.701 174.600 0.159 0.000 1.062 354 S CA -0.748 57.508 58.200 0.094 0.000 1.116 354 S CB -0.271 63.007 63.200 0.130 0.000 0.977 354 S HN 0.440 nan 8.310 nan 0.000 0.480 355 I N 3.798 124.362 120.570 -0.011 0.000 2.151 355 I HA -0.221 3.948 4.170 -0.003 0.000 0.243 355 I C 2.740 178.695 176.117 -0.270 0.000 1.080 355 I CA 1.252 62.393 61.300 -0.264 0.000 1.339 355 I CB -0.165 37.489 38.000 -0.577 0.000 1.039 355 I HN 0.583 nan 8.210 nan 0.000 0.409 356 R N -0.330 120.072 120.500 -0.163 0.000 2.081 356 R HA -0.233 4.105 4.340 -0.003 0.000 0.235 356 R C 2.457 178.790 176.300 0.055 0.000 1.131 356 R CA 1.743 57.789 56.100 -0.090 0.000 0.960 356 R CB -0.384 29.880 30.300 -0.059 0.000 0.856 356 R HN 0.332 nan 8.270 nan 0.000 0.436 357 Y N 1.376 121.700 120.300 0.040 0.000 2.070 357 Y HA -0.273 4.275 4.550 -0.003 0.000 0.279 357 Y C 2.211 178.174 175.900 0.104 0.000 1.134 357 Y CA 1.924 60.086 58.100 0.102 0.000 1.113 357 Y CB -0.363 38.210 38.460 0.188 0.000 0.981 357 Y HN 0.094 nan 8.280 nan 0.000 0.487 358 Q N -0.684 119.264 119.800 0.246 0.000 2.112 358 Q HA -0.297 4.041 4.340 -0.003 0.000 0.206 358 Q C 2.200 178.236 176.000 0.060 0.000 0.987 358 Q CA 1.936 57.896 55.803 0.262 0.000 0.858 358 Q CB -0.782 28.298 28.738 0.570 0.000 0.905 358 Q HN 0.754 nan 8.270 nan 0.000 0.420 359 W N 1.909 122.984 121.300 -0.375 0.000 2.407 359 W HA -0.152 4.506 4.660 -0.003 0.000 0.305 359 W C 0.761 177.114 176.519 -0.278 0.000 1.196 359 W CA 1.339 58.411 57.345 -0.455 0.000 1.311 359 W CB -0.093 28.971 29.460 -0.661 0.000 1.135 359 W HN 0.154 nan 8.180 nan 0.000 0.514 360 D N 0.295 120.694 120.400 -0.002 0.000 2.310 360 D HA -0.090 4.548 4.640 -0.003 0.000 0.212 360 D C 1.213 177.390 176.300 -0.205 0.000 0.965 360 D CA 1.157 55.105 54.000 -0.086 0.000 0.879 360 D CB -0.139 40.642 40.800 -0.031 0.000 0.921 360 D HN 0.255 nan 8.370 nan 0.000 0.510 361 K N 0.693 120.932 120.400 -0.269 0.000 2.593 361 K HA 0.139 4.457 4.320 -0.003 0.000 0.208 361 K C 1.574 178.073 176.600 -0.169 0.000 1.051 361 K CA -0.202 55.938 56.287 -0.246 0.000 1.111 361 K CB 0.923 33.178 32.500 -0.408 0.000 0.849 361 K HN 0.099 nan 8.250 nan 0.000 0.479 362 R N -0.232 120.113 120.500 -0.259 0.000 2.115 362 R HA -0.117 4.221 4.340 -0.003 0.000 0.230 362 R C 0.682 176.784 176.300 -0.330 0.000 1.111 362 R CA 1.429 57.342 56.100 -0.312 0.000 0.976 362 R CB -0.275 29.685 30.300 -0.567 0.000 0.870 362 R HN 0.117 nan 8.270 nan 0.000 0.445 363 Y N 1.029 121.270 120.300 -0.099 0.000 2.546 363 Y HA 0.277 4.825 4.550 -0.003 0.000 0.287 363 Y C 0.692 176.560 175.900 -0.053 0.000 1.158 363 Y CA -0.305 57.750 58.100 -0.074 0.000 1.307 363 Y CB 0.367 38.777 38.460 -0.084 0.000 1.036 363 Y HN -0.023 nan 8.280 nan 0.000 0.532 364 I N 2.164 122.772 120.570 0.063 0.000 2.257 364 I HA 0.126 4.295 4.170 -0.003 0.000 0.290 364 I C -1.645 174.480 176.117 0.014 0.000 1.137 364 I CA -1.529 59.792 61.300 0.034 0.000 1.255 364 I CB 0.802 38.811 38.000 0.016 0.000 1.485 364 I HN -0.073 nan 8.210 nan 0.000 0.534 365 P HA -0.259 nan 4.420 nan 0.000 0.222 365 P C 1.784 179.066 177.300 -0.030 0.000 1.155 365 P CA 1.688 64.783 63.100 -0.007 0.000 0.890 365 P CB 0.209 31.911 31.700 0.003 0.000 0.790 366 G N -0.135 108.657 108.800 -0.014 0.000 2.513 366 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.219 366 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.219 366 G C 1.472 176.348 174.900 -0.039 0.000 1.160 366 G CA 0.868 45.956 45.100 -0.020 0.000 0.767 366 G HN 0.244 nan 8.290 nan 0.000 0.571 367 E N 0.300 120.502 120.200 0.003 0.000 2.274 367 E HA -0.043 4.305 4.350 -0.003 0.000 0.194 367 E C 1.805 178.397 176.600 -0.013 0.000 0.996 367 E CA 0.383 56.819 56.400 0.060 0.000 0.840 367 E CB -0.400 29.362 29.700 0.104 0.000 0.772 367 E HN 0.407 nan 8.360 nan 0.000 0.491 368 V N 0.610 120.456 119.914 -0.113 0.000 2.324 368 V HA 0.140 4.258 4.120 -0.003 0.000 0.244 368 V C 0.638 176.318 176.094 -0.689 0.000 1.144 368 V CA 0.153 62.321 62.300 -0.220 0.000 1.158 368 V CB -0.492 31.251 31.823 -0.133 0.000 1.254 368 V HN -0.041 nan 8.190 nan 0.000 0.492 369 K N 2.685 122.446 120.400 -1.065 0.000 2.402 369 K HA 0.307 4.625 4.320 -0.003 0.000 0.204 369 K C 0.330 175.682 176.600 -2.080 0.000 1.056 369 K CA -0.101 55.028 56.287 -1.930 0.000 1.069 369 K CB 0.477 31.873 32.500 -1.840 0.000 0.888 369 K HN 0.721 nan 8.250 nan 0.000 0.546 370 W N -0.432 120.361 121.300 -0.845 0.000 4.478 370 W HA 0.213 4.871 4.660 -0.003 0.000 0.172 370 W C -0.108 175.573 176.519 -1.396 0.000 3.403 370 W CA -0.362 56.334 57.345 -1.082 0.000 1.298 370 W CB -0.502 28.778 29.460 -0.300 0.000 2.082 370 W HN -0.147 nan 8.180 nan 0.000 0.376 371 W N 2.015 123.237 121.300 -0.129 0.000 2.448 371 W HA 0.276 4.934 4.660 -0.003 0.000 0.339 371 W C -0.143 176.137 176.519 -0.399 0.000 1.124 371 W CA -0.066 57.074 57.345 -0.341 0.000 1.262 371 W CB 0.478 29.661 29.460 -0.462 0.000 1.251 371 W HN -0.277 nan 8.180 nan 0.000 0.597 372 D N 1.511 121.804 120.400 -0.179 0.000 2.467 372 D HA 0.121 4.759 4.640 -0.003 0.000 0.220 372 D C 0.024 176.317 176.300 -0.012 0.000 1.103 372 D CA -0.565 53.400 54.000 -0.059 0.000 0.886 372 D CB 0.230 41.013 40.800 -0.027 0.000 1.025 372 D HN 0.369 nan 8.370 nan 0.000 0.514 373 W N 2.357 123.749 121.300 0.153 0.000 2.519 373 W HA 0.025 4.683 4.660 -0.003 0.000 0.266 373 W C 1.900 178.387 176.519 -0.052 0.000 1.253 373 W CA -0.280 57.124 57.345 0.098 0.000 1.274 373 W CB -0.026 29.478 29.460 0.074 0.000 1.114 373 W HN 0.350 nan 8.180 nan 0.000 0.596 374 N N -0.682 118.055 118.700 0.063 0.000 2.270 374 N HA -0.167 4.571 4.740 -0.003 0.000 0.181 374 N C 1.350 176.914 175.510 0.090 0.000 1.016 374 N CA 1.282 54.319 53.050 -0.021 0.000 0.870 374 N CB -0.842 37.612 38.487 -0.054 0.000 0.979 374 N HN 0.292 nan 8.380 nan 0.000 0.431 375 W N 2.345 123.642 121.300 -0.004 0.000 2.355 375 W HA -0.217 4.441 4.660 -0.003 0.000 0.309 375 W C 2.581 179.104 176.519 0.007 0.000 1.206 375 W CA 2.777 60.130 57.345 0.014 0.000 1.284 375 W CB -0.760 28.745 29.460 0.076 0.000 1.145 375 W HN 0.090 nan 8.180 nan 0.000 0.502 376 T N -0.688 113.983 114.554 0.195 0.000 2.720 376 T HA -0.314 4.035 4.350 -0.003 0.000 0.268 376 T C 1.830 176.430 174.700 -0.167 0.000 1.037 376 T CA 2.244 64.321 62.100 -0.039 0.000 1.144 376 T CB -0.926 68.075 68.868 0.221 0.000 0.864 376 T HN 0.329 nan 8.240 nan 0.000 0.444 377 I N 2.118 122.668 120.570 -0.033 0.000 2.127 377 I HA -0.263 3.906 4.170 -0.003 0.000 0.241 377 I C 3.082 179.115 176.117 -0.140 0.000 1.075 377 I CA 2.291 63.564 61.300 -0.044 0.000 1.334 377 I CB -0.769 37.218 38.000 -0.023 0.000 1.040 377 I HN 0.530 nan 8.210 nan 0.000 0.405 378 Q N 1.004 120.692 119.800 -0.186 0.000 2.030 378 Q HA -0.276 4.062 4.340 -0.003 0.000 0.204 378 Q C 2.214 178.031 176.000 -0.306 0.000 0.986 378 Q CA 1.630 57.303 55.803 -0.216 0.000 0.843 378 Q CB -0.294 28.313 28.738 -0.218 0.000 0.904 378 Q HN 0.445 nan 8.270 nan 0.000 0.420 379 Q N 0.221 119.700 119.800 -0.535 0.000 2.061 379 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 379 Q C 1.424 177.214 176.000 -0.349 0.000 0.984 379 Q CA 1.606 57.065 55.803 -0.573 0.000 0.846 379 Q CB -0.163 27.983 28.738 -0.987 0.000 0.902 379 Q HN 0.611 nan 8.270 nan 0.000 0.421 380 N N -1.151 117.357 118.700 -0.320 0.000 2.227 380 N HA 0.176 4.915 4.740 -0.003 0.000 0.196 380 N C 0.111 175.509 175.510 -0.186 0.000 1.142 380 N CA 0.840 53.739 53.050 -0.251 0.000 0.887 380 N CB 1.712 39.939 38.487 -0.433 0.000 1.022 380 N HN 0.213 nan 8.380 nan 0.000 0.500 381 G N 1.538 110.245 108.800 -0.153 0.000 2.895 381 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.686 381 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.686 381 G C 0.356 175.225 174.900 -0.052 0.000 1.108 381 G CA -0.555 44.491 45.100 -0.089 0.000 0.761 381 G HN 0.101 nan 8.290 nan 0.000 0.611 382 L N 2.517 123.742 121.223 0.004 0.000 2.012 382 L HA -0.043 4.295 4.340 -0.003 0.000 0.210 382 L C 3.128 180.029 176.870 0.051 0.000 1.073 382 L CA 3.588 58.473 54.840 0.075 0.000 0.748 382 L CB -0.674 41.441 42.059 0.092 0.000 0.891 382 L HN 1.427 nan 8.230 nan 0.000 0.431 383 S N -3.232 112.473 115.700 0.010 0.000 2.474 383 S HA -0.132 4.336 4.470 -0.003 0.000 0.235 383 S C 1.792 176.362 174.600 -0.050 0.000 0.997 383 S CA 1.231 59.424 58.200 -0.011 0.000 0.949 383 S CB -0.802 62.389 63.200 -0.015 0.000 0.766 383 S HN 0.505 nan 8.310 nan 0.000 0.517 384 T N 2.876 117.386 114.554 -0.074 0.000 2.732 384 T HA 0.071 4.419 4.350 -0.003 0.000 0.261 384 T C 1.915 176.529 174.700 -0.142 0.000 1.040 384 T CA 1.455 63.485 62.100 -0.117 0.000 1.145 384 T CB -0.284 68.479 68.868 -0.176 0.000 0.866 384 T HN 0.278 nan 8.240 nan 0.000 0.427 385 M N 2.044 121.555 119.600 -0.148 0.000 2.086 385 M HA -0.115 4.363 4.480 -0.003 0.000 0.261 385 M C 2.491 178.657 176.300 -0.222 0.000 1.067 385 M CA 1.553 56.782 55.300 -0.119 0.000 1.116 385 M CB -1.439 31.224 32.600 0.106 0.000 1.348 385 M HN 0.491 nan 8.290 nan 0.000 0.407 386 Q N -0.842 118.839 119.800 -0.198 0.000 2.230 386 Q HA -0.101 4.237 4.340 -0.003 0.000 0.202 386 Q C 1.365 177.224 176.000 -0.234 0.000 0.963 386 Q CA 1.153 56.756 55.803 -0.333 0.000 0.866 386 Q CB -0.483 28.126 28.738 -0.215 0.000 0.931 386 Q HN 0.413 nan 8.270 nan 0.000 0.452 387 N N 1.044 119.655 118.700 -0.148 0.000 2.354 387 N HA -0.105 4.633 4.740 -0.003 0.000 0.179 387 N C 1.327 176.761 175.510 -0.126 0.000 1.021 387 N CA 1.228 54.203 53.050 -0.125 0.000 0.887 387 N CB -0.240 38.192 38.487 -0.092 0.000 0.974 387 N HN 0.398 nan 8.380 nan 0.000 0.437 388 N N 1.031 119.667 118.700 -0.107 0.000 2.135 388 N HA 0.009 4.747 4.740 -0.003 0.000 0.186 388 N C 1.493 176.926 175.510 -0.128 0.000 1.027 388 N CA 0.842 53.858 53.050 -0.056 0.000 0.849 388 N CB -0.213 38.333 38.487 0.098 0.000 1.002 388 N HN 0.115 nan 8.380 nan 0.000 0.425 389 L N -0.288 120.794 121.223 -0.235 0.000 2.362 389 L HA 0.082 4.420 4.340 -0.003 0.000 0.219 389 L C 2.284 178.970 176.870 -0.306 0.000 1.134 389 L CA 0.826 55.464 54.840 -0.336 0.000 0.807 389 L CB -0.516 41.196 42.059 -0.579 0.000 0.927 389 L HN 0.219 nan 8.230 nan 0.000 0.447 390 A N 0.035 122.698 122.820 -0.260 0.000 1.968 390 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 390 A C 2.409 179.903 177.584 -0.151 0.000 1.169 390 A CA 0.863 52.776 52.037 -0.206 0.000 0.638 390 A CB -0.189 18.707 19.000 -0.173 0.000 0.812 390 A HN 0.244 nan 8.150 nan 0.000 0.446 391 R N -0.635 119.786 120.500 -0.132 0.000 2.127 391 R HA 0.041 4.379 4.340 -0.003 0.000 0.217 391 R C 2.002 178.240 176.300 -0.102 0.000 1.074 391 R CA 1.122 57.163 56.100 -0.098 0.000 0.991 391 R CB -0.856 29.392 30.300 -0.087 0.000 0.895 391 R HN 0.405 nan 8.270 nan 0.000 0.450 392 V N 1.605 121.438 119.914 -0.136 0.000 2.358 392 V HA -0.144 3.974 4.120 -0.003 0.000 0.246 392 V C 2.155 178.177 176.094 -0.120 0.000 1.047 392 V CA 1.462 63.672 62.300 -0.149 0.000 1.035 392 V CB -0.252 31.463 31.823 -0.180 0.000 0.658 392 V HN 0.208 nan 8.190 nan 0.000 0.452 393 L N -0.368 120.764 121.223 -0.152 0.000 2.592 393 L HA 0.158 4.497 4.340 -0.003 0.000 0.227 393 L C 1.309 178.121 176.870 -0.096 0.000 1.127 393 L CA -0.058 54.696 54.840 -0.144 0.000 0.884 393 L CB -0.235 41.701 42.059 -0.206 0.000 1.065 393 L HN 0.206 nan 8.230 nan 0.000 0.457 394 R N 3.335 123.794 120.500 -0.068 0.000 2.480 394 R HA 0.054 4.392 4.340 -0.003 0.000 0.303 394 R C -1.986 174.310 176.300 -0.007 0.000 0.985 394 R CA -1.214 54.860 56.100 -0.044 0.000 1.051 394 R CB 0.299 30.581 30.300 -0.029 0.000 0.935 394 R HN -0.085 nan 8.270 nan 0.000 0.410 395 P HA -0.117 nan 4.420 nan 0.000 0.261 395 P C -0.716 176.608 177.300 0.040 0.000 1.173 395 P CA 0.188 63.293 63.100 0.008 0.000 0.760 395 P CB 0.885 32.580 31.700 -0.009 0.000 0.783 396 V N 4.458 124.421 119.914 0.082 0.000 2.604 396 V HA 0.769 4.888 4.120 -0.003 0.000 0.305 396 V C -0.684 175.472 176.094 0.104 0.000 1.043 396 V CA -0.842 61.519 62.300 0.101 0.000 0.888 396 V CB 1.942 33.854 31.823 0.147 0.000 0.995 396 V HN 0.749 nan 8.190 nan 0.000 0.429 397 R N 4.999 125.547 120.500 0.079 0.000 2.626 397 R HA 0.895 5.234 4.340 -0.003 0.000 0.274 397 R C -0.982 175.358 176.300 0.067 0.000 1.031 397 R CA -0.488 55.660 56.100 0.080 0.000 0.898 397 R CB 2.017 32.344 30.300 0.046 0.000 1.222 397 R HN 1.036 nan 8.270 nan 0.000 0.455 398 A N 1.419 124.286 122.820 0.079 0.000 2.312 398 A HA 0.733 5.051 4.320 -0.003 0.000 0.326 398 A C 0.118 177.716 177.584 0.023 0.000 1.172 398 A CA -0.489 51.575 52.037 0.044 0.000 0.821 398 A CB 1.358 20.385 19.000 0.045 0.000 1.166 398 A HN 0.841 nan 8.150 nan 0.000 0.493 399 G N 0.904 109.709 108.800 0.009 0.000 2.390 399 G HA2 0.505 4.463 3.960 -0.003 0.000 0.270 399 G HA3 0.505 4.463 3.960 -0.003 0.000 0.270 399 G C -0.452 174.473 174.900 0.042 0.000 1.211 399 G CA -0.271 44.841 45.100 0.021 0.000 0.842 399 G HN 0.459 nan 8.290 nan 0.000 0.519 400 I N 2.669 123.286 120.570 0.077 0.000 2.359 400 I HA 0.311 4.480 4.170 -0.003 0.000 0.284 400 I C 0.788 177.025 176.117 0.202 0.000 1.018 400 I CA -0.754 60.625 61.300 0.130 0.000 1.173 400 I CB 0.455 38.466 38.000 0.018 0.000 1.326 400 I HN 0.568 nan 8.210 nan 0.000 0.462 401 T N 2.043 116.654 114.554 0.095 0.000 2.949 401 T HA 1.001 5.350 4.350 -0.003 0.000 0.287 401 T C 0.083 174.575 174.700 -0.346 0.000 1.034 401 T CA -0.693 61.294 62.100 -0.189 0.000 1.018 401 T CB 2.745 71.580 68.868 -0.055 0.000 1.135 401 T HN 0.902 nan 8.240 nan 0.000 0.532 402 G N 0.063 108.445 108.800 -0.696 0.000 2.327 402 G HA2 0.436 4.394 3.960 -0.003 0.000 0.291 402 G HA3 0.436 4.394 3.960 -0.003 0.000 0.291 402 G C -2.377 172.466 174.900 -0.096 0.000 1.290 402 G CA -0.843 44.099 45.100 -0.264 0.000 0.857 402 G HN 0.751 nan 8.290 nan 0.000 0.520 403 D N -0.230 120.333 120.400 0.271 0.000 2.256 403 D HA 0.678 5.317 4.640 -0.003 0.000 0.246 403 D C -1.002 175.583 176.300 0.474 0.000 1.042 403 D CA -0.043 54.163 54.000 0.344 0.000 0.841 403 D CB 2.064 42.962 40.800 0.162 0.000 1.223 403 D HN 0.335 nan 8.370 nan 0.000 0.470 404 F N 1.301 121.378 119.950 0.211 0.000 2.523 404 F HA 0.653 5.179 4.527 -0.003 0.000 0.329 404 F C -0.654 175.028 175.800 -0.196 0.000 1.061 404 F CA -0.525 57.456 58.000 -0.031 0.000 0.967 404 F CB 1.512 40.419 39.000 -0.154 0.000 1.218 404 F HN 0.298 nan 8.300 nan 0.000 0.480 405 S N 3.047 118.096 115.700 -1.084 0.000 2.563 405 S HA 0.876 5.344 4.470 -0.003 0.000 0.279 405 S C -1.476 172.596 174.600 -0.880 0.000 1.155 405 S CA -0.312 57.437 58.200 -0.752 0.000 0.928 405 S CB 0.857 63.859 63.200 -0.330 0.000 1.107 405 S HN 1.476 nan 8.310 nan 0.000 0.462 406 A N 1.534 124.012 122.820 -0.571 0.000 2.587 406 A HA 0.923 5.241 4.320 -0.003 0.000 0.293 406 A C -1.133 176.394 177.584 -0.095 0.000 1.087 406 A CA -0.608 51.238 52.037 -0.318 0.000 0.692 406 A CB 1.932 20.770 19.000 -0.269 0.000 1.291 406 A HN 1.043 nan 8.150 nan 0.000 0.407 407 E N 0.452 120.634 120.200 -0.031 0.000 2.331 407 E HA 0.700 5.048 4.350 -0.003 0.000 0.275 407 E C -1.185 175.453 176.600 0.063 0.000 0.895 407 E CA -0.342 56.075 56.400 0.028 0.000 0.753 407 E CB 2.005 31.709 29.700 0.006 0.000 1.216 407 E HN 0.914 nan 8.360 nan 0.000 0.434 408 S N 2.932 118.711 115.700 0.132 0.000 2.638 408 S HA 0.465 4.933 4.470 -0.003 0.000 0.274 408 S C -1.284 173.438 174.600 0.204 0.000 1.157 408 S CA -1.090 57.205 58.200 0.159 0.000 0.826 408 S CB 1.734 65.046 63.200 0.187 0.000 1.139 408 S HN 0.492 nan 8.310 nan 0.000 0.474 409 Q N 1.076 120.952 119.800 0.127 0.000 2.347 409 Q HA 0.529 4.868 4.340 -0.003 0.000 0.265 409 Q C -1.341 174.815 176.000 0.261 0.000 1.024 409 Q CA -0.437 55.362 55.803 -0.008 0.000 0.731 409 Q CB 0.692 29.056 28.738 -0.624 0.000 1.245 409 Q HN 0.723 nan 8.270 nan 0.000 0.472 410 F N -0.287 119.868 119.950 0.342 0.000 2.594 410 F HA 0.956 5.481 4.527 -0.003 0.000 0.335 410 F C -0.706 175.391 175.800 0.496 0.000 1.058 410 F CA -1.784 56.479 58.000 0.438 0.000 0.981 410 F CB 1.163 40.337 39.000 0.289 0.000 1.289 410 F HN 0.422 nan 8.300 nan 0.000 0.490 411 A N 0.804 123.919 122.820 0.493 0.000 2.330 411 A HA 0.719 5.037 4.320 -0.003 0.000 0.313 411 A C 0.187 177.901 177.584 0.216 0.000 1.124 411 A CA -0.374 51.707 52.037 0.073 0.000 0.774 411 A CB 0.427 19.076 19.000 -0.585 0.000 1.198 411 A HN 1.331 nan 8.150 nan 0.000 0.465 412 G N 1.441 110.405 108.800 0.274 0.000 2.661 412 G HA2 0.211 4.169 3.960 -0.003 0.000 0.272 412 G HA3 0.211 4.169 3.960 -0.003 0.000 0.272 412 G C 0.060 175.034 174.900 0.124 0.000 1.296 412 G CA -0.537 44.734 45.100 0.286 0.000 0.998 412 G HN 0.808 nan 8.290 nan 0.000 0.553 413 N N -0.602 118.164 118.700 0.110 0.000 2.444 413 N HA 0.064 4.802 4.740 -0.003 0.000 0.255 413 N C 0.170 175.691 175.510 0.019 0.000 1.255 413 N CA -0.229 52.862 53.050 0.069 0.000 0.933 413 N CB 1.823 40.350 38.487 0.067 0.000 1.143 413 N HN 0.521 nan 8.380 nan 0.000 0.453 414 I N -0.229 120.345 120.570 0.007 0.000 2.322 414 I HA 0.136 4.304 4.170 -0.003 0.000 0.292 414 I C -0.288 175.819 176.117 -0.018 0.000 1.060 414 I CA -0.300 60.985 61.300 -0.025 0.000 1.309 414 I CB 0.185 38.171 38.000 -0.022 0.000 1.415 414 I HN 0.329 nan 8.210 nan 0.000 0.492 415 E N 7.614 127.792 120.200 -0.037 0.000 2.204 415 E HA 0.484 4.832 4.350 -0.003 0.000 0.276 415 E C -0.685 175.882 176.600 -0.055 0.000 0.974 415 E CA -0.928 55.452 56.400 -0.033 0.000 0.815 415 E CB 2.417 32.099 29.700 -0.031 0.000 1.119 415 E HN 0.528 nan 8.360 nan 0.000 0.393 416 I N 0.929 121.474 120.570 -0.042 0.000 2.822 416 I HA 0.497 4.665 4.170 -0.003 0.000 0.312 416 I C 0.753 176.838 176.117 -0.053 0.000 1.011 416 I CA -0.509 60.760 61.300 -0.052 0.000 1.105 416 I CB 1.304 39.292 38.000 -0.021 0.000 1.291 416 I HN 0.626 nan 8.210 nan 0.000 0.474 417 G N 1.156 109.917 108.800 -0.064 0.000 3.013 417 G HA2 0.669 4.627 3.960 -0.003 0.000 0.278 417 G HA3 0.669 4.627 3.960 -0.003 0.000 0.278 417 G C -0.930 173.969 174.900 -0.000 0.000 1.353 417 G CA -0.679 44.395 45.100 -0.045 0.000 1.043 417 G HN 0.749 nan 8.290 nan 0.000 0.523 418 A N 1.081 123.913 122.820 0.019 0.000 2.488 418 A HA 0.556 4.874 4.320 -0.003 0.000 0.249 418 A C -1.841 175.791 177.584 0.079 0.000 1.083 418 A CA -0.757 51.305 52.037 0.042 0.000 0.768 418 A CB -0.239 18.785 19.000 0.040 0.000 1.017 418 A HN 0.428 nan 8.150 nan 0.000 0.496 419 P HA 0.305 nan 4.420 nan 0.000 0.276 419 P C -0.358 177.006 177.300 0.107 0.000 1.230 419 P CA 0.058 63.223 63.100 0.107 0.000 0.776 419 P CB 0.971 32.711 31.700 0.066 0.000 0.888 420 V N 0.488 120.481 119.914 0.131 0.000 2.919 420 V HA 0.602 4.720 4.120 -0.003 0.000 0.316 420 V C -2.723 173.368 176.094 -0.006 0.000 1.077 420 V CA -3.457 58.879 62.300 0.060 0.000 0.977 420 V CB 1.120 32.971 31.823 0.047 0.000 1.039 420 V HN 0.258 nan 8.190 nan 0.000 0.441 421 P HA 0.178 nan 4.420 nan 0.000 0.264 421 P C -0.496 176.753 177.300 -0.085 0.000 1.183 421 P CA 0.224 63.298 63.100 -0.043 0.000 0.763 421 P CB 0.451 32.129 31.700 -0.037 0.000 0.807 441 L N 2.213 123.352 121.223 -0.140 0.000 2.282 441 L HA 0.742 5.081 4.340 -0.003 0.000 0.288 441 L C 0.553 177.403 176.870 -0.034 0.000 1.033 441 L CA -0.919 53.802 54.840 -0.197 0.000 0.807 441 L CB 1.255 43.101 42.059 -0.355 0.000 1.209 441 L HN 0.559 nan 8.230 nan 0.000 0.423 442 R N 4.249 124.733 120.500 -0.026 0.000 2.265 442 R HA 0.468 4.807 4.340 -0.003 0.000 0.314 442 R C -1.365 174.953 176.300 0.029 0.000 1.053 442 R CA -0.628 55.478 56.100 0.010 0.000 0.931 442 R CB 0.699 31.003 30.300 0.006 0.000 1.024 442 R HN 0.651 nan 8.270 nan 0.000 0.457 443 L N 4.692 125.941 121.223 0.043 0.000 2.277 443 L HA 0.234 4.572 4.340 -0.003 0.000 0.284 443 L C -0.793 176.115 176.870 0.063 0.000 1.028 443 L CA -0.348 54.525 54.840 0.054 0.000 0.835 443 L CB 1.367 43.454 42.059 0.047 0.000 1.215 443 L HN 0.589 nan 8.230 nan 0.000 0.425 444 E N 6.126 126.384 120.200 0.097 0.000 1.963 444 E HA 0.495 4.843 4.350 -0.003 0.000 0.274 444 E C -1.224 175.433 176.600 0.095 0.000 1.061 444 E CA 0.161 56.622 56.400 0.103 0.000 0.847 444 E CB 0.244 30.027 29.700 0.138 0.000 1.083 444 E HN 0.488 nan 8.360 nan 0.000 0.402 445 I N 5.119 125.718 120.570 0.049 0.000 2.560 445 I HA 0.279 4.448 4.170 -0.003 0.000 0.283 445 I C -2.312 173.808 176.117 0.005 0.000 1.115 445 I CA -2.258 59.050 61.300 0.014 0.000 1.066 445 I CB 2.131 40.123 38.000 -0.013 0.000 1.221 445 I HN 0.420 nan 8.210 nan 0.000 0.450 446 P HA 0.339 nan 4.420 nan 0.000 0.271 446 P C -1.046 176.241 177.300 -0.022 0.000 1.226 446 P CA -0.255 62.843 63.100 -0.004 0.000 0.765 446 P CB 0.744 32.444 31.700 -0.001 0.000 0.835 447 L N 3.297 124.511 121.223 -0.015 0.000 2.504 447 L HA 0.280 4.618 4.340 -0.003 0.000 0.265 447 L C -0.811 176.054 176.870 -0.009 0.000 0.975 447 L CA -0.312 54.516 54.840 -0.020 0.000 0.864 447 L CB 1.683 43.733 42.059 -0.015 0.000 1.212 447 L HN 0.201 nan 8.230 nan 0.000 0.416 448 D N 3.126 123.519 120.400 -0.011 0.000 2.500 448 D HA 0.387 5.025 4.640 -0.003 0.000 0.219 448 D C 1.199 177.503 176.300 0.008 0.000 1.137 448 D CA 0.280 54.279 54.000 -0.001 0.000 0.946 448 D CB 1.524 42.323 40.800 -0.003 0.000 1.022 448 D HN 0.570 nan 8.370 nan 0.000 0.518 449 A N 3.712 126.541 122.820 0.016 0.000 2.093 449 A HA -0.240 4.078 4.320 -0.003 0.000 0.222 449 A C 1.970 179.573 177.584 0.032 0.000 1.162 449 A CA 1.328 53.382 52.037 0.029 0.000 0.655 449 A CB -0.273 18.746 19.000 0.033 0.000 0.805 449 A HN 0.616 nan 8.150 nan 0.000 0.461 450 Q N -1.004 118.810 119.800 0.023 0.000 2.123 450 Q HA -0.153 4.185 4.340 -0.003 0.000 0.199 450 Q C 2.084 178.098 176.000 0.024 0.000 0.966 450 Q CA 1.457 57.273 55.803 0.022 0.000 0.845 450 Q CB -0.162 28.585 28.738 0.015 0.000 0.907 450 Q HN 0.933 nan 8.270 nan 0.000 0.439 451 E N 0.714 120.925 120.200 0.018 0.000 2.072 451 E HA -0.133 4.215 4.350 -0.003 0.000 0.190 451 E C 2.121 178.742 176.600 0.034 0.000 0.982 451 E CA 0.413 56.823 56.400 0.017 0.000 0.803 451 E CB 0.046 29.747 29.700 0.002 0.000 0.755 451 E HN 0.246 nan 8.360 nan 0.000 0.453 452 L N 0.668 121.915 121.223 0.040 0.000 2.083 452 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 452 L C 2.829 179.782 176.870 0.138 0.000 1.083 452 L CA 1.185 56.077 54.840 0.086 0.000 0.752 452 L CB -0.510 41.585 42.059 0.060 0.000 0.899 452 L HN 0.186 nan 8.230 nan 0.000 0.433 453 S N 0.411 116.166 115.700 0.092 0.000 2.353 453 S HA -0.181 4.287 4.470 -0.003 0.000 0.222 453 S C 2.096 176.731 174.600 0.059 0.000 1.035 453 S CA 1.582 59.827 58.200 0.076 0.000 1.025 453 S CB -0.683 62.547 63.200 0.050 0.000 0.902 453 S HN 0.494 nan 8.310 nan 0.000 0.440 454 G N 0.596 109.423 108.800 0.046 0.000 2.499 454 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.221 454 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.221 454 G C 1.209 176.135 174.900 0.044 0.000 1.109 454 G CA 0.945 46.065 45.100 0.033 0.000 0.749 454 G HN 0.531 nan 8.290 nan 0.000 0.568 455 L N -0.196 121.075 121.223 0.081 0.000 2.592 455 L HA 0.375 4.713 4.340 -0.003 0.000 0.227 455 L C 2.009 178.973 176.870 0.157 0.000 1.127 455 L CA 1.049 55.962 54.840 0.121 0.000 0.884 455 L CB 0.533 42.675 42.059 0.138 0.000 1.065 455 L HN 0.327 nan 8.230 nan 0.000 0.457 456 G N -1.397 107.451 108.800 0.081 0.000 2.179 456 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.220 456 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.220 456 G C 0.103 174.860 174.900 -0.238 0.000 0.990 456 G CA -0.515 44.531 45.100 -0.090 0.000 0.646 456 G HN 0.107 nan 8.290 nan 0.000 0.517 457 F N 2.148 122.114 119.950 0.027 0.000 2.388 457 F HA 0.531 5.056 4.527 -0.003 0.000 0.358 457 F C 0.422 176.255 175.800 0.055 0.000 1.122 457 F CA -1.141 56.893 58.000 0.056 0.000 1.056 457 F CB 1.188 40.209 39.000 0.034 0.000 1.155 457 F HN -0.096 nan 8.300 nan 0.000 0.461 458 N N 3.224 122.026 118.700 0.170 0.000 2.417 458 N HA 0.219 4.957 4.740 -0.003 0.000 0.300 458 N C -0.233 175.361 175.510 0.140 0.000 1.102 458 N CA -0.325 52.796 53.050 0.120 0.000 0.886 458 N CB 1.300 39.822 38.487 0.057 0.000 1.203 458 N HN 0.607 nan 8.380 nan 0.000 0.496 459 N N -0.439 118.325 118.700 0.107 0.000 2.747 459 N HA -0.150 4.588 4.740 -0.003 0.000 0.249 459 N C -0.620 174.969 175.510 0.132 0.000 1.107 459 N CA 0.366 53.475 53.050 0.099 0.000 0.707 459 N CB -1.374 37.160 38.487 0.079 0.000 1.054 459 N HN 0.215 nan 8.380 nan 0.000 0.555 460 V N 0.790 120.791 119.914 0.146 0.000 2.686 460 V HA 0.524 4.642 4.120 -0.003 0.000 0.295 460 V C 0.907 177.051 176.094 0.084 0.000 1.055 460 V CA 0.167 62.550 62.300 0.139 0.000 1.050 460 V CB 1.608 33.486 31.823 0.092 0.000 0.984 460 V HN 0.518 nan 8.190 nan 0.000 0.482 461 S N 4.080 119.827 115.700 0.078 0.000 2.586 461 S HA 0.707 5.175 4.470 -0.003 0.000 0.277 461 S C -1.452 173.179 174.600 0.050 0.000 1.131 461 S CA -0.941 57.291 58.200 0.054 0.000 0.848 461 S CB 0.994 64.227 63.200 0.055 0.000 1.091 461 S HN 0.438 nan 8.310 nan 0.000 0.453 462 L N 1.667 122.912 121.223 0.037 0.000 2.362 462 L HA 0.866 5.204 4.340 -0.003 0.000 0.271 462 L C -0.397 176.498 176.870 0.042 0.000 1.002 462 L CA -0.156 54.705 54.840 0.036 0.000 0.818 462 L CB 2.346 44.417 42.059 0.020 0.000 1.298 462 L HN 0.963 nan 8.230 nan 0.000 0.420 463 S N 0.871 116.600 115.700 0.048 0.000 2.651 463 S HA 0.807 5.275 4.470 -0.003 0.000 0.279 463 S C -1.098 173.541 174.600 0.065 0.000 1.148 463 S CA -0.829 57.403 58.200 0.052 0.000 0.837 463 S CB 2.331 65.558 63.200 0.045 0.000 1.138 463 S HN 0.335 nan 8.310 nan 0.000 0.478 464 V N -0.378 119.581 119.914 0.075 0.000 2.525 464 V HA 0.865 4.983 4.120 -0.003 0.000 0.299 464 V C -0.836 175.297 176.094 0.066 0.000 1.034 464 V CA -0.498 61.868 62.300 0.112 0.000 0.863 464 V CB 1.000 32.944 31.823 0.201 0.000 0.999 464 V HN 0.895 nan 8.190 nan 0.000 0.423 465 T N 5.291 119.852 114.554 0.012 0.000 2.916 465 T HA 0.657 5.005 4.350 -0.003 0.000 0.298 465 T C -2.901 171.672 174.700 -0.212 0.000 1.031 465 T CA -1.241 60.813 62.100 -0.076 0.000 0.993 465 T CB 2.380 71.224 68.868 -0.040 0.000 1.045 465 T HN 0.555 nan 8.240 nan 0.000 0.454 466 P HA 0.560 nan 4.420 nan 0.000 0.275 466 P C -1.223 175.938 177.300 -0.231 0.000 1.266 466 P CA -0.641 62.164 63.100 -0.492 0.000 0.793 466 P CB 0.437 31.853 31.700 -0.474 0.000 1.074 467 A N -0.087 122.622 122.820 -0.184 0.000 2.350 467 A HA 0.682 5.001 4.320 -0.003 0.000 0.324 467 A C 0.206 177.757 177.584 -0.055 0.000 1.118 467 A CA 0.004 51.994 52.037 -0.078 0.000 0.783 467 A CB 1.034 20.015 19.000 -0.031 0.000 1.236 467 A HN 0.486 nan 8.150 nan 0.000 0.457 468 A N 1.802 124.602 122.820 -0.033 0.000 2.480 468 A HA 0.336 4.654 4.320 -0.003 0.000 0.191 468 A C 0.447 178.025 177.584 -0.009 0.000 1.503 468 A CA 0.582 52.606 52.037 -0.022 0.000 1.110 468 A CB 0.048 19.032 19.000 -0.026 0.000 1.401 468 A HN 0.896 nan 8.150 nan 0.000 0.533 469 N N -1.067 117.629 118.700 -0.007 0.000 3.201 469 N HA 0.576 5.315 4.740 -0.003 0.000 0.344 469 N C -0.271 175.242 175.510 0.004 0.000 1.465 469 N CA -0.418 52.632 53.050 -0.001 0.000 0.731 469 N CB -0.220 38.266 38.487 -0.001 0.000 1.677 469 N HN -0.046 nan 8.380 nan 0.000 0.631 470 Q N 0.000 119.804 119.800 0.007 0.000 2.315 470 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 470 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 470 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 470 Q HN 0.000 nan 8.270 nan 0.000 0.481