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 3lg0_1_C DATA FIRST_RESID 8 DATA SEQUENCE KSSQDYMNNE LTYGAHNYDP IPVVLKRGKG VFVYDIEDRR YYDFLSAYSS DATA SEQUENCE VNQGHCHPDI LNAMINQAKK LTICSRAFFS DSLGVCERYL TNLFGYDKVL DATA SEQUENCE MMNTGAEASE TAYKLCRKWG YEVKKIPENS AKIIVCNNNF SXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXVPNFLKV PYDDLEALEK ELQDPNVCAF IVEPVQGEAG DATA SEQUENCE VIVPSDSYFP GVASLCKKYN VLFVADEVQT GLGRTGKLLC THHYGVKPDV DATA SEQUENCE ILLGKALSGG HYPISAILAN DDVMLVLKPG EHGSTYGGNP LAAAICVEAL DATA SEQUENCE KVLINEKLCE NADKLGAPFL QNLKEQLKDS KVVREVRGKG LLCAIEFKND DATA SEQUENCE LVNVWDICLK FKENGLITRS VHDKTVRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFDDNL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.611 176.600 0.019 0.000 0.988 8 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 8 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 9 S N -0.653 115.072 115.700 0.041 0.000 2.732 9 S HA 0.458 4.929 4.470 0.001 0.000 0.293 9 S C 1.025 175.785 174.600 0.267 0.000 1.159 9 S CA -0.460 57.830 58.200 0.149 0.000 0.847 9 S CB 1.717 64.968 63.200 0.085 0.000 1.169 9 S HN 0.357 nan 8.310 nan 0.000 0.501 10 S N 0.524 116.368 115.700 0.239 0.000 2.393 10 S HA -0.259 4.211 4.470 0.001 0.000 0.234 10 S C 1.863 176.578 174.600 0.192 0.000 1.064 10 S CA 2.351 60.681 58.200 0.216 0.000 1.088 10 S CB -0.697 62.573 63.200 0.117 0.000 0.939 10 S HN 0.756 nan 8.310 nan 0.000 0.448 11 Q N 0.972 120.844 119.800 0.121 0.000 2.119 11 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 11 Q C 1.575 177.614 176.000 0.065 0.000 0.972 11 Q CA 1.375 57.226 55.803 0.081 0.000 0.847 11 Q CB -0.343 28.427 28.738 0.052 0.000 0.903 11 Q HN 0.448 nan 8.270 nan 0.000 0.433 12 D N -1.055 119.367 120.400 0.036 0.000 2.097 12 D HA -0.183 4.457 4.640 0.001 0.000 0.195 12 D C 1.641 177.908 176.300 -0.055 0.000 0.989 12 D CA 1.238 55.205 54.000 -0.054 0.000 0.827 12 D CB -0.310 40.392 40.800 -0.163 0.000 0.966 12 D HN 0.335 nan 8.370 nan 0.000 0.456 13 Y N 0.792 121.115 120.300 0.039 0.000 2.128 13 Y HA -0.155 4.396 4.550 0.001 0.000 0.284 13 Y C 2.697 178.624 175.900 0.046 0.000 1.154 13 Y CA 1.058 59.184 58.100 0.045 0.000 1.149 13 Y CB -0.427 38.054 38.460 0.036 0.000 0.976 13 Y HN -0.061 nan 8.280 nan 0.000 0.505 14 M N -0.501 119.212 119.600 0.190 0.000 2.117 14 M HA -0.232 4.248 4.480 0.001 0.000 0.262 14 M C 1.762 178.106 176.300 0.073 0.000 1.065 14 M CA 1.492 56.861 55.300 0.114 0.000 1.114 14 M CB -0.373 32.279 32.600 0.087 0.000 1.361 14 M HN 0.216 nan 8.290 nan 0.000 0.408 15 N N 0.619 119.350 118.700 0.052 0.000 2.166 15 N HA -0.148 4.593 4.740 0.001 0.000 0.186 15 N C 1.377 176.900 175.510 0.022 0.000 1.019 15 N CA 1.281 54.343 53.050 0.020 0.000 0.856 15 N CB -0.701 37.788 38.487 0.004 0.000 0.993 15 N HN 0.372 nan 8.380 nan 0.000 0.426 16 N N 1.259 119.994 118.700 0.058 0.000 2.106 16 N HA -0.108 4.632 4.740 0.001 0.000 0.188 16 N C 1.383 176.994 175.510 0.168 0.000 1.029 16 N CA 1.127 54.247 53.050 0.116 0.000 0.848 16 N CB 0.032 38.599 38.487 0.134 0.000 1.007 16 N HN 0.255 nan 8.380 nan 0.000 0.423 17 E N -0.213 120.083 120.200 0.159 0.000 2.153 17 E HA -0.147 4.203 4.350 0.001 0.000 0.194 17 E C 1.913 178.602 176.600 0.148 0.000 0.988 17 E CA 0.707 57.206 56.400 0.165 0.000 0.811 17 E CB -0.105 29.681 29.700 0.143 0.000 0.746 17 E HN 0.446 nan 8.360 nan 0.000 0.466 18 L N 0.578 121.855 121.223 0.090 0.000 2.141 18 L HA -0.152 4.188 4.340 0.001 0.000 0.209 18 L C 2.856 179.835 176.870 0.181 0.000 1.094 18 L CA 1.556 56.464 54.840 0.112 0.000 0.763 18 L CB -0.395 41.650 42.059 -0.023 0.000 0.908 18 L HN 0.275 nan 8.230 nan 0.000 0.437 19 T N -3.897 110.632 114.554 -0.041 0.000 2.937 19 T HA -0.132 4.219 4.350 0.001 0.000 0.260 19 T C 1.448 175.955 174.700 -0.321 0.000 1.051 19 T CA 0.889 62.823 62.100 -0.276 0.000 1.141 19 T CB -0.266 68.243 68.868 -0.599 0.000 0.879 19 T HN 0.224 nan 8.240 nan 0.000 0.459 20 Y N 1.405 121.751 120.300 0.076 0.000 2.462 20 Y HA 0.563 5.113 4.550 0.000 0.000 0.253 20 Y C 1.567 177.501 175.900 0.056 0.000 1.095 20 Y CA -0.983 57.148 58.100 0.052 0.000 1.283 20 Y CB 0.161 38.648 38.460 0.044 0.000 1.138 20 Y HN 0.410 nan 8.280 nan 0.000 0.522 21 G N -0.007 108.919 108.800 0.210 0.000 2.454 21 G HA2 0.599 4.559 3.960 0.001 0.000 0.329 21 G HA3 0.599 4.559 3.960 0.001 0.000 0.329 21 G C -0.603 174.390 174.900 0.154 0.000 1.177 21 G CA -0.461 44.743 45.100 0.175 0.000 0.951 21 G HN 0.233 nan 8.290 nan 0.000 0.485 22 A N 0.064 122.953 122.820 0.115 0.000 2.466 22 A HA 0.288 4.608 4.320 0.001 0.000 0.238 22 A C 0.268 177.976 177.584 0.207 0.000 1.074 22 A CA -0.052 52.024 52.037 0.064 0.000 0.774 22 A CB -0.096 18.933 19.000 0.049 0.000 1.015 22 A HN 0.860 nan 8.150 nan 0.000 0.498 23 H N 1.603 120.685 119.070 0.022 0.000 2.655 23 H HA 0.037 4.594 4.556 0.000 0.000 0.309 23 H C 0.595 175.910 175.328 -0.022 0.000 1.180 23 H CA -0.082 55.977 56.048 0.018 0.000 1.087 23 H CB 0.135 29.897 29.762 0.001 0.000 1.494 23 H HN 0.794 nan 8.280 nan 0.000 0.515 24 N N 0.070 118.800 118.700 0.050 0.000 2.336 24 N HA -0.075 4.665 4.740 0.001 0.000 0.189 24 N C -0.431 174.844 175.510 -0.392 0.000 1.113 24 N CA 0.186 53.127 53.050 -0.181 0.000 0.858 24 N CB 0.180 38.495 38.487 -0.287 0.000 0.970 24 N HN 0.285 nan 8.380 nan 0.000 0.471 25 Y N -0.290 120.044 120.300 0.056 0.000 2.598 25 Y HA 0.431 4.982 4.550 0.000 0.000 0.340 25 Y C -0.506 175.419 175.900 0.043 0.000 1.038 25 Y CA -1.384 56.745 58.100 0.049 0.000 1.100 25 Y CB 1.649 40.144 38.460 0.057 0.000 1.281 25 Y HN -0.157 nan 8.280 nan 0.000 0.488 26 D N 1.848 122.395 120.400 0.245 0.000 2.613 26 D HA 0.363 5.003 4.640 0.001 0.000 0.312 26 D C -2.823 173.645 176.300 0.280 0.000 1.202 26 D CA -1.843 52.251 54.000 0.157 0.000 0.825 26 D CB 0.392 41.211 40.800 0.032 0.000 1.113 26 D HN 0.130 nan 8.370 nan 0.000 0.502 27 P HA 0.250 nan 4.420 nan 0.000 0.274 27 P C 0.201 177.695 177.300 0.323 0.000 1.237 27 P CA -0.729 62.514 63.100 0.237 0.000 0.793 27 P CB 0.837 32.610 31.700 0.123 0.000 0.977 28 I N 2.515 123.157 120.570 0.121 0.000 2.752 28 I HA -0.001 4.169 4.170 0.001 0.000 0.287 28 I C -1.710 174.395 176.117 -0.019 0.000 1.188 28 I CA -1.896 59.342 61.300 -0.104 0.000 1.427 28 I CB -0.417 37.426 38.000 -0.262 0.000 1.365 28 I HN 0.243 nan 8.210 nan 0.000 0.585 29 P HA 0.155 nan 4.420 nan 0.000 0.230 29 P C -0.492 176.782 177.300 -0.043 0.000 1.791 29 P CA 0.208 63.319 63.100 0.017 0.000 1.020 29 P CB 0.154 31.888 31.700 0.056 0.000 1.977 30 V N 2.489 122.352 119.914 -0.085 0.000 2.709 30 V HA 0.398 4.518 4.120 0.001 0.000 0.308 30 V C -0.863 175.170 176.094 -0.102 0.000 1.062 30 V CA -0.980 61.239 62.300 -0.135 0.000 0.901 30 V CB 2.796 34.422 31.823 -0.329 0.000 1.003 30 V HN -0.129 nan 8.190 nan 0.000 0.425 31 V N 8.006 127.876 119.914 -0.073 0.000 2.293 31 V HA 0.446 4.567 4.120 0.001 0.000 0.275 31 V C 0.063 176.086 176.094 -0.120 0.000 1.021 31 V CA -0.448 61.794 62.300 -0.096 0.000 0.815 31 V CB 1.063 32.832 31.823 -0.090 0.000 1.025 31 V HN 0.698 nan 8.190 nan 0.000 0.448 32 L N 5.127 126.274 121.223 -0.126 0.000 2.375 32 L HA 0.505 4.846 4.340 0.001 0.000 0.271 32 L C 1.096 177.891 176.870 -0.124 0.000 1.107 32 L CA -0.268 54.513 54.840 -0.098 0.000 0.806 32 L CB 0.938 42.935 42.059 -0.103 0.000 1.146 32 L HN 0.765 nan 8.230 nan 0.000 0.447 33 K N 1.260 121.615 120.400 -0.075 0.000 2.529 33 K HA 0.288 4.608 4.320 0.001 0.000 0.215 33 K C 0.377 176.955 176.600 -0.037 0.000 1.286 33 K CA -0.475 55.760 56.287 -0.087 0.000 0.997 33 K CB 1.067 33.509 32.500 -0.098 0.000 1.063 33 K HN 0.541 nan 8.250 nan 0.000 0.590 34 R N 0.302 120.811 120.500 0.015 0.000 2.643 34 R HA 0.477 4.818 4.340 0.001 0.000 0.269 34 R C -1.609 174.747 176.300 0.094 0.000 1.037 34 R CA -0.637 55.490 56.100 0.045 0.000 0.894 34 R CB 2.259 32.568 30.300 0.014 0.000 1.238 34 R HN 0.216 nan 8.270 nan 0.000 0.459 35 G N 1.876 110.683 108.800 0.012 0.000 2.612 35 G HA2 0.584 4.544 3.960 0.001 0.000 0.298 35 G HA3 0.584 4.544 3.960 0.001 0.000 0.298 35 G C -1.800 173.172 174.900 0.120 0.000 1.336 35 G CA -0.418 44.627 45.100 -0.091 0.000 0.953 35 G HN 0.442 nan 8.290 nan 0.000 0.482 36 K N 0.392 120.919 120.400 0.213 0.000 2.587 36 K HA 0.587 4.907 4.320 0.001 0.000 0.256 36 K C 0.671 177.402 176.600 0.219 0.000 0.974 36 K CA 0.765 57.189 56.287 0.228 0.000 0.855 36 K CB 1.037 33.665 32.500 0.213 0.000 1.292 36 K HN 1.961 nan 8.250 nan 0.000 0.444 37 G N 1.938 110.836 108.800 0.163 0.000 2.660 37 G HA2 -0.365 3.595 3.960 0.001 0.000 0.321 37 G HA3 -0.365 3.595 3.960 0.001 0.000 0.321 37 G C 0.675 175.610 174.900 0.059 0.000 1.246 37 G CA 0.394 45.546 45.100 0.086 0.000 1.000 37 G HN 1.061 nan 8.290 nan 0.000 0.550 38 V N 1.057 120.897 119.914 -0.124 0.000 3.649 38 V HA 0.520 4.640 4.120 0.001 0.000 0.275 38 V C 0.177 176.056 176.094 -0.359 0.000 1.281 38 V CA 0.612 62.760 62.300 -0.254 0.000 1.143 38 V CB -0.610 30.989 31.823 -0.372 0.000 0.892 38 V HN 0.371 nan 8.190 nan 0.000 0.441 39 F N -0.249 119.693 119.950 -0.013 0.000 2.492 39 F HA 0.679 5.206 4.527 0.001 0.000 0.327 39 F C 0.094 175.713 175.800 -0.301 0.000 1.079 39 F CA -1.093 56.766 58.000 -0.234 0.000 0.967 39 F CB 1.744 40.503 39.000 -0.402 0.000 1.169 39 F HN -0.122 nan 8.300 nan 0.000 0.472 40 V N -0.339 119.449 119.914 -0.211 0.000 3.074 40 V HA 0.697 4.818 4.120 0.001 0.000 0.314 40 V C -1.752 174.080 176.094 -0.437 0.000 1.117 40 V CA -1.242 60.901 62.300 -0.262 0.000 1.014 40 V CB 2.030 33.736 31.823 -0.194 0.000 1.057 40 V HN 0.637 nan 8.190 nan 0.000 0.438 41 Y N 0.620 120.935 120.300 0.026 0.000 2.457 41 Y HA 0.641 5.191 4.550 0.001 0.000 0.343 41 Y C -0.218 175.709 175.900 0.046 0.000 0.994 41 Y CA -0.850 57.273 58.100 0.037 0.000 1.031 41 Y CB 1.730 40.167 38.460 -0.039 0.000 1.246 41 Y HN 0.969 nan 8.280 nan 0.000 0.449 42 D N 0.821 121.366 120.400 0.243 0.000 2.506 42 D HA 0.175 4.816 4.640 0.001 0.000 0.272 42 D C 1.015 177.364 176.300 0.083 0.000 1.214 42 D CA -0.440 53.646 54.000 0.144 0.000 1.067 42 D CB 0.767 41.688 40.800 0.202 0.000 1.117 42 D HN 0.309 nan 8.370 nan 0.000 0.578 43 I N -0.452 120.141 120.570 0.039 0.000 2.248 43 I HA -0.213 3.957 4.170 0.001 0.000 0.248 43 I C 1.385 177.545 176.117 0.072 0.000 1.107 43 I CA 1.426 62.755 61.300 0.049 0.000 1.373 43 I CB -1.406 36.658 38.000 0.108 0.000 1.055 43 I HN 0.458 nan 8.210 nan 0.000 0.418 44 E N 0.477 120.722 120.200 0.075 0.000 2.403 44 E HA -0.002 4.348 4.350 0.001 0.000 0.187 44 E C 0.095 176.716 176.600 0.035 0.000 1.073 44 E CA 0.027 56.459 56.400 0.054 0.000 0.888 44 E CB -0.282 29.449 29.700 0.052 0.000 1.035 44 E HN 0.229 nan 8.360 nan 0.000 0.471 45 D N 0.052 120.482 120.400 0.049 0.000 3.077 45 D HA -0.217 4.423 4.640 0.001 0.000 0.217 45 D C -0.348 175.970 176.300 0.030 0.000 1.162 45 D CA 0.698 54.726 54.000 0.046 0.000 0.943 45 D CB -0.849 39.952 40.800 0.001 0.000 1.122 45 D HN 0.346 nan 8.370 nan 0.000 0.413 46 R N 0.708 121.198 120.500 -0.017 0.000 2.643 46 R HA 0.350 4.691 4.340 0.001 0.000 0.270 46 R C 0.919 177.022 176.300 -0.328 0.000 1.061 46 R CA -0.003 55.974 56.100 -0.205 0.000 1.107 46 R CB 1.096 31.220 30.300 -0.294 0.000 0.999 46 R HN 0.093 nan 8.270 nan 0.000 0.460 47 R N 2.315 122.497 120.500 -0.530 0.000 2.532 47 R HA 0.312 4.652 4.340 0.001 0.000 0.295 47 R C -1.354 174.487 176.300 -0.764 0.000 0.968 47 R CA -0.517 55.190 56.100 -0.656 0.000 0.916 47 R CB 0.894 30.803 30.300 -0.651 0.000 1.124 47 R HN 0.540 nan 8.270 nan 0.000 0.463 48 Y N 1.922 122.043 120.300 -0.299 0.000 2.512 48 Y HA 0.300 4.850 4.550 0.000 0.000 0.348 48 Y C -0.830 175.099 175.900 0.048 0.000 0.990 48 Y CA -0.902 57.144 58.100 -0.089 0.000 1.033 48 Y CB 1.318 39.747 38.460 -0.051 0.000 1.259 48 Y HN 0.447 nan 8.280 nan 0.000 0.461 49 Y N 1.537 122.034 120.300 0.328 0.000 2.465 49 Y HA 0.042 4.593 4.550 0.001 0.000 0.331 49 Y C 0.530 176.560 175.900 0.217 0.000 1.102 49 Y CA 0.040 58.284 58.100 0.240 0.000 1.358 49 Y CB 0.452 39.029 38.460 0.195 0.000 1.213 49 Y HN 0.501 nan 8.280 nan 0.000 0.525 50 D N 3.714 124.288 120.400 0.291 0.000 2.352 50 D HA 0.034 4.674 4.640 0.001 0.000 0.245 50 D C -0.467 175.950 176.300 0.196 0.000 1.224 50 D CA 0.108 54.226 54.000 0.197 0.000 0.879 50 D CB 0.065 40.969 40.800 0.173 0.000 1.057 50 D HN 0.403 nan 8.370 nan 0.000 0.491 51 F N 3.308 123.219 119.950 -0.065 0.000 2.641 51 F HA 0.161 4.689 4.527 0.001 0.000 0.302 51 F C 1.326 177.040 175.800 -0.144 0.000 1.098 51 F CA -0.245 57.683 58.000 -0.119 0.000 1.318 51 F CB 0.398 39.301 39.000 -0.163 0.000 1.035 51 F HN 0.351 nan 8.300 nan 0.000 0.551 52 L N -0.969 120.199 121.223 -0.092 0.000 2.467 52 L HA 0.225 4.566 4.340 0.001 0.000 0.213 52 L C 1.373 178.084 176.870 -0.264 0.000 1.053 52 L CA 0.899 55.596 54.840 -0.238 0.000 0.847 52 L CB -0.188 41.676 42.059 -0.324 0.000 1.075 52 L HN -0.036 nan 8.230 nan 0.000 0.479 53 S N 0.506 116.094 115.700 -0.186 0.000 3.587 53 S HA -0.212 4.258 4.470 0.001 0.000 0.337 53 S C 0.815 175.307 174.600 -0.181 0.000 1.119 53 S CA 0.959 59.045 58.200 -0.191 0.000 0.976 53 S CB -2.246 60.832 63.200 -0.204 0.000 0.922 53 S HN 1.336 nan 8.310 nan 0.000 0.503 54 A N -0.882 121.831 122.820 -0.179 0.000 2.640 54 A HA -0.204 4.116 4.320 0.001 0.000 0.300 54 A C 0.543 178.138 177.584 0.017 0.000 1.499 54 A CA 1.442 53.419 52.037 -0.100 0.000 0.759 54 A CB -2.256 16.727 19.000 -0.028 0.000 1.048 54 A HN 1.844 nan 8.150 nan 0.000 0.450 55 Y N -2.438 117.838 120.300 -0.040 0.000 3.168 55 Y HA -0.183 4.368 4.550 0.000 0.000 0.207 55 Y C 1.303 177.178 175.900 -0.042 0.000 1.280 55 Y CA 1.491 59.570 58.100 -0.034 0.000 1.235 55 Y CB -2.329 36.118 38.460 -0.020 0.000 1.370 55 Y HN 1.488 nan 8.280 nan 0.000 0.537 56 S N -3.498 112.207 115.700 0.007 0.000 2.765 56 S HA -0.302 4.169 4.470 0.001 0.000 0.266 56 S C 1.521 176.108 174.600 -0.021 0.000 1.302 56 S CA 0.985 59.174 58.200 -0.018 0.000 1.274 56 S CB -1.378 61.828 63.200 0.010 0.000 1.559 56 S HN 0.666 nan 8.310 nan 0.000 0.658 57 S N 0.504 116.196 115.700 -0.014 0.000 2.382 57 S HA -0.060 4.410 4.470 0.001 0.000 0.228 57 S C 1.398 175.960 174.600 -0.063 0.000 1.027 57 S CA 1.425 59.613 58.200 -0.021 0.000 0.991 57 S CB -0.099 63.095 63.200 -0.009 0.000 0.823 57 S HN 1.074 nan 8.310 nan 0.000 0.469 58 V N 0.328 120.158 119.914 -0.140 0.000 2.908 58 V HA 0.429 4.549 4.120 0.001 0.000 0.369 58 V C 0.590 176.589 176.094 -0.158 0.000 1.259 58 V CA -0.570 61.612 62.300 -0.196 0.000 1.406 58 V CB -0.504 31.035 31.823 -0.473 0.000 1.475 58 V HN 0.054 nan 8.190 nan 0.000 0.587 59 N N 1.955 120.595 118.700 -0.100 0.000 2.137 59 N HA -0.199 4.541 4.740 0.001 0.000 0.190 59 N C 1.574 177.044 175.510 -0.066 0.000 1.017 59 N CA 1.875 54.874 53.050 -0.086 0.000 0.859 59 N CB -0.251 38.202 38.487 -0.057 0.000 1.002 59 N HN 0.702 nan 8.380 nan 0.000 0.428 60 Q N -0.326 119.449 119.800 -0.042 0.000 2.482 60 Q HA 0.307 4.647 4.340 0.001 0.000 0.209 60 Q C 0.557 176.604 176.000 0.079 0.000 0.961 60 Q CA 0.427 56.232 55.803 0.004 0.000 0.945 60 Q CB 0.105 28.814 28.738 -0.048 0.000 1.012 60 Q HN 0.360 nan 8.270 nan 0.000 0.515 61 G N -0.189 108.609 108.800 -0.003 0.000 2.690 61 G HA2 -0.211 3.749 3.960 0.001 0.000 0.686 61 G HA3 -0.211 3.749 3.960 0.001 0.000 0.686 61 G C -1.264 173.649 174.900 0.022 0.000 1.277 61 G CA -0.972 44.130 45.100 0.004 0.000 0.799 61 G HN 0.341 nan 8.290 nan 0.000 0.613 62 H N -0.869 118.229 119.070 0.047 0.000 2.871 62 H HA 0.338 4.894 4.556 0.001 0.000 0.355 62 H C 1.577 176.963 175.328 0.096 0.000 1.092 62 H CA 1.143 57.223 56.048 0.053 0.000 1.420 62 H CB 0.496 30.281 29.762 0.038 0.000 1.400 62 H HN 1.265 nan 8.280 nan 0.000 0.604 63 C N 2.849 122.285 119.300 0.228 0.000 4.028 63 C HA -0.205 4.255 4.460 0.001 0.000 0.300 63 C C 0.610 175.759 174.990 0.264 0.000 1.399 63 C CA 0.174 59.330 59.018 0.231 0.000 2.051 63 C CB -2.786 25.044 27.740 0.149 0.000 1.318 63 C HN 0.789 nan 8.230 nan 0.000 0.696 64 H N 1.539 120.750 119.070 0.235 0.000 3.046 64 H HA 0.106 4.662 4.556 0.001 0.000 0.303 64 H C -1.153 174.212 175.328 0.062 0.000 1.002 64 H CA -0.602 55.514 56.048 0.113 0.000 1.460 64 H CB 1.097 30.897 29.762 0.064 0.000 1.493 64 H HN 0.241 nan 8.280 nan 0.000 0.559 65 P HA -0.090 nan 4.420 nan 0.000 0.219 65 P C 0.899 178.275 177.300 0.127 0.000 1.150 65 P CA 0.812 63.952 63.100 0.067 0.000 0.814 65 P CB 0.554 32.238 31.700 -0.027 0.000 0.787 66 D N -0.537 120.044 120.400 0.303 0.000 2.097 66 D HA -0.098 4.543 4.640 0.001 0.000 0.197 66 D C 1.988 178.284 176.300 -0.007 0.000 0.984 66 D CA 0.987 55.070 54.000 0.138 0.000 0.826 66 D CB -0.713 40.170 40.800 0.139 0.000 0.973 66 D HN 0.170 nan 8.370 nan 0.000 0.460 67 I N 0.401 120.930 120.570 -0.068 0.000 2.179 67 I HA -0.230 3.940 4.170 0.001 0.000 0.242 67 I C 2.339 178.264 176.117 -0.321 0.000 1.088 67 I CA 0.529 61.659 61.300 -0.284 0.000 1.357 67 I CB -0.260 37.454 38.000 -0.476 0.000 1.051 67 I HN 0.024 nan 8.210 nan 0.000 0.409 68 L N 1.461 122.536 121.223 -0.247 0.000 2.079 68 L HA -0.250 4.090 4.340 0.001 0.000 0.210 68 L C 2.033 178.885 176.870 -0.030 0.000 1.081 68 L CA 2.005 56.803 54.840 -0.069 0.000 0.752 68 L CB -1.077 41.041 42.059 0.097 0.000 0.896 68 L HN 0.226 nan 8.230 nan 0.000 0.433 69 N N -0.343 118.340 118.700 -0.028 0.000 2.106 69 N HA -0.127 4.614 4.740 0.001 0.000 0.188 69 N C 1.840 177.327 175.510 -0.038 0.000 1.029 69 N CA 1.611 54.650 53.050 -0.019 0.000 0.848 69 N CB -0.306 38.176 38.487 -0.009 0.000 1.007 69 N HN 0.474 nan 8.380 nan 0.000 0.423 70 A N 0.502 123.282 122.820 -0.067 0.000 1.978 70 A HA -0.170 4.150 4.320 0.001 0.000 0.220 70 A C 2.267 179.808 177.584 -0.071 0.000 1.170 70 A CA 1.556 53.545 52.037 -0.079 0.000 0.636 70 A CB -0.698 18.235 19.000 -0.111 0.000 0.810 70 A HN 0.532 nan 8.150 nan 0.000 0.448 71 M N -0.472 119.086 119.600 -0.070 0.000 2.067 71 M HA -0.110 4.371 4.480 0.001 0.000 0.260 71 M C 1.955 178.251 176.300 -0.005 0.000 1.069 71 M CA 1.945 57.224 55.300 -0.034 0.000 1.117 71 M CB -0.301 32.302 32.600 0.005 0.000 1.334 71 M HN 0.416 nan 8.290 nan 0.000 0.407 72 I N 0.694 121.267 120.570 0.004 0.000 2.226 72 I HA -0.339 3.831 4.170 0.001 0.000 0.245 72 I C 1.935 178.053 176.117 0.002 0.000 1.100 72 I CA 1.086 62.394 61.300 0.014 0.000 1.374 72 I CB -0.826 37.184 38.000 0.017 0.000 1.057 72 I HN 0.392 nan 8.210 nan 0.000 0.413 73 N N 0.551 119.244 118.700 -0.010 0.000 2.104 73 N HA -0.255 4.485 4.740 0.001 0.000 0.190 73 N C 1.858 177.357 175.510 -0.017 0.000 1.024 73 N CA 1.349 54.389 53.050 -0.015 0.000 0.853 73 N CB -0.395 38.078 38.487 -0.024 0.000 1.008 73 N HN 0.343 nan 8.380 nan 0.000 0.424 74 Q N 0.662 120.447 119.800 -0.026 0.000 2.123 74 Q HA 0.177 4.517 4.340 0.001 0.000 0.199 74 Q C 1.759 177.752 176.000 -0.012 0.000 0.966 74 Q CA 1.454 57.241 55.803 -0.028 0.000 0.845 74 Q CB -0.454 28.253 28.738 -0.051 0.000 0.907 74 Q HN 0.317 nan 8.270 nan 0.000 0.439 75 A N 0.396 123.215 122.820 -0.001 0.000 2.019 75 A HA -0.165 4.155 4.320 0.001 0.000 0.219 75 A C 1.891 179.487 177.584 0.020 0.000 1.164 75 A CA 1.476 53.525 52.037 0.020 0.000 0.644 75 A CB -0.364 18.660 19.000 0.038 0.000 0.805 75 A HN 0.377 nan 8.150 nan 0.000 0.449 76 K N -0.366 120.041 120.400 0.012 0.000 2.155 76 K HA -0.087 4.233 4.320 0.001 0.000 0.203 76 K C 1.931 178.535 176.600 0.007 0.000 1.052 76 K CA 1.489 57.782 56.287 0.011 0.000 0.948 76 K CB -0.061 32.443 32.500 0.006 0.000 0.728 76 K HN 0.434 nan 8.250 nan 0.000 0.448 77 K N -0.186 120.216 120.400 0.003 0.000 2.044 77 K HA 0.073 4.394 4.320 0.001 0.000 0.204 77 K C -0.053 176.550 176.600 0.004 0.000 1.045 77 K CA 0.561 56.848 56.287 0.001 0.000 0.951 77 K CB 0.288 32.785 32.500 -0.005 0.000 0.738 77 K HN -0.096 nan 8.250 nan 0.000 0.443 78 L N -0.203 121.024 121.223 0.006 0.000 2.787 78 L HA 0.070 4.410 4.340 0.001 0.000 0.260 78 L C 0.186 177.064 176.870 0.014 0.000 0.921 78 L CA -0.057 54.790 54.840 0.012 0.000 0.984 78 L CB 1.620 43.685 42.059 0.010 0.000 1.519 78 L HN 0.208 nan 8.230 nan 0.000 0.452 79 T N 2.283 116.855 114.554 0.030 0.000 3.033 79 T HA 0.402 4.753 4.350 0.001 0.000 0.248 79 T C 0.563 175.291 174.700 0.047 0.000 1.040 79 T CA 0.662 62.790 62.100 0.047 0.000 1.133 79 T CB 0.254 69.178 68.868 0.094 0.000 0.895 79 T HN 0.438 nan 8.240 nan 0.000 0.465 80 I N 1.554 122.143 120.570 0.032 0.000 2.685 80 I HA 0.503 4.673 4.170 0.001 0.000 0.289 80 I C -1.428 174.691 176.117 0.004 0.000 1.292 80 I CA -1.236 60.061 61.300 -0.006 0.000 1.050 80 I CB 1.710 39.663 38.000 -0.079 0.000 1.301 80 I HN 0.600 nan 8.210 nan 0.000 0.425 81 C N 3.568 122.882 119.300 0.022 0.000 2.719 81 C HA 0.905 5.365 4.460 0.001 0.000 0.327 81 C C 0.752 175.747 174.990 0.009 0.000 1.238 81 C CA -0.297 58.775 59.018 0.088 0.000 1.727 81 C CB 0.955 28.813 27.740 0.196 0.000 2.256 81 C HN 0.828 nan 8.230 nan 0.000 0.489 82 S N 1.010 116.696 115.700 -0.025 0.000 2.632 82 S HA 0.439 4.909 4.470 0.001 0.000 0.267 82 S C 0.776 175.264 174.600 -0.186 0.000 1.193 82 S CA -0.496 57.611 58.200 -0.154 0.000 1.003 82 S CB 0.311 63.380 63.200 -0.220 0.000 1.073 82 S HN 0.796 nan 8.310 nan 0.000 0.553 83 R N 0.132 120.499 120.500 -0.222 0.000 2.319 83 R HA 0.278 4.619 4.340 0.001 0.000 0.204 83 R C 1.762 177.845 176.300 -0.362 0.000 0.954 83 R CA 0.636 56.584 56.100 -0.253 0.000 1.066 83 R CB -1.691 28.484 30.300 -0.209 0.000 0.991 83 R HN 0.758 nan 8.270 nan 0.000 0.486 84 A N 0.150 122.666 122.820 -0.506 0.000 2.119 84 A HA 0.094 4.414 4.320 0.001 0.000 0.217 84 A C 0.191 177.269 177.584 -0.844 0.000 1.153 84 A CA 0.823 52.425 52.037 -0.726 0.000 0.692 84 A CB -0.020 18.401 19.000 -0.965 0.000 0.799 84 A HN 0.086 nan 8.150 nan 0.000 0.458 85 F N -3.277 116.581 119.950 -0.153 0.000 2.691 85 F HA 0.697 5.224 4.527 0.000 0.000 0.334 85 F C -0.395 175.282 175.800 -0.205 0.000 1.107 85 F CA -2.052 55.874 58.000 -0.122 0.000 0.991 85 F CB 0.494 39.484 39.000 -0.017 0.000 1.400 85 F HN -0.089 nan 8.300 nan 0.000 0.503 86 F N 0.480 120.550 119.950 0.200 0.000 2.397 86 F HA 0.579 5.106 4.527 0.001 0.000 0.331 86 F C 0.489 176.338 175.800 0.082 0.000 1.090 86 F CA -0.464 57.594 58.000 0.095 0.000 1.065 86 F CB 1.773 40.811 39.000 0.064 0.000 1.184 86 F HN 0.445 nan 8.300 nan 0.000 0.499 87 S N 0.173 116.021 115.700 0.246 0.000 2.704 87 S HA 0.311 4.782 4.470 0.001 0.000 0.305 87 S C 0.369 175.042 174.600 0.122 0.000 1.107 87 S CA -0.567 57.720 58.200 0.144 0.000 0.993 87 S CB 1.616 64.867 63.200 0.084 0.000 1.110 87 S HN 0.655 nan 8.310 nan 0.000 0.534 88 D N 0.771 121.210 120.400 0.066 0.000 2.162 88 D HA -0.087 4.553 4.640 0.001 0.000 0.203 88 D C 1.777 178.095 176.300 0.031 0.000 0.967 88 D CA 1.318 55.341 54.000 0.038 0.000 0.840 88 D CB -0.853 39.956 40.800 0.015 0.000 0.972 88 D HN 0.452 nan 8.370 nan 0.000 0.482 89 S N -0.362 115.351 115.700 0.022 0.000 2.383 89 S HA -0.099 4.372 4.470 0.001 0.000 0.227 89 S C 1.885 176.493 174.600 0.013 0.000 1.026 89 S CA 0.544 58.746 58.200 0.003 0.000 0.981 89 S CB -0.482 62.707 63.200 -0.018 0.000 0.818 89 S HN 0.223 nan 8.310 nan 0.000 0.472 90 L N 1.927 123.170 121.223 0.033 0.000 2.013 90 L HA 0.017 4.357 4.340 0.001 0.000 0.212 90 L C 2.330 179.232 176.870 0.053 0.000 1.073 90 L CA 2.474 57.338 54.840 0.041 0.000 0.753 90 L CB -1.457 40.636 42.059 0.058 0.000 0.890 90 L HN 0.370 nan 8.230 nan 0.000 0.432 91 G N -1.502 107.339 108.800 0.068 0.000 2.422 91 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 91 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 91 G C 1.527 176.460 174.900 0.055 0.000 1.140 91 G CA 0.930 46.069 45.100 0.064 0.000 0.775 91 G HN 0.358 nan 8.290 nan 0.000 0.545 92 V N 0.477 120.416 119.914 0.042 0.000 2.255 92 V HA -0.259 3.861 4.120 0.001 0.000 0.247 92 V C 2.966 179.104 176.094 0.073 0.000 1.051 92 V CA 1.798 64.124 62.300 0.044 0.000 1.018 92 V CB -1.039 30.793 31.823 0.014 0.000 0.641 92 V HN 0.568 nan 8.190 nan 0.000 0.445 93 C N 0.483 119.813 119.300 0.050 0.000 2.393 93 C HA -0.221 4.240 4.460 0.001 0.000 0.276 93 C C 2.763 177.832 174.990 0.133 0.000 1.215 93 C CA 1.929 60.990 59.018 0.072 0.000 1.743 93 C CB -1.101 26.654 27.740 0.026 0.000 2.044 93 C HN 0.690 nan 8.230 nan 0.000 0.464 94 E N -0.216 120.040 120.200 0.094 0.000 2.085 94 E HA -0.258 4.093 4.350 0.001 0.000 0.194 94 E C 2.430 179.091 176.600 0.101 0.000 0.994 94 E CA 1.401 57.855 56.400 0.090 0.000 0.801 94 E CB -0.355 29.385 29.700 0.067 0.000 0.743 94 E HN 0.648 nan 8.360 nan 0.000 0.453 95 R N 0.152 120.709 120.500 0.096 0.000 2.073 95 R HA -0.217 4.123 4.340 0.001 0.000 0.234 95 R C 2.349 178.706 176.300 0.095 0.000 1.134 95 R CA 1.545 57.693 56.100 0.080 0.000 0.952 95 R CB -0.414 29.927 30.300 0.068 0.000 0.850 95 R HN 0.231 nan 8.270 nan 0.000 0.433 96 Y N 1.149 121.463 120.300 0.023 0.000 2.081 96 Y HA -0.260 4.290 4.550 0.001 0.000 0.280 96 Y C 1.920 177.851 175.900 0.052 0.000 1.163 96 Y CA 2.075 60.187 58.100 0.020 0.000 1.135 96 Y CB -0.284 38.181 38.460 0.008 0.000 0.970 96 Y HN 0.067 nan 8.280 nan 0.000 0.498 97 L N -0.528 120.818 121.223 0.206 0.000 2.093 97 L HA -0.197 4.143 4.340 0.001 0.000 0.208 97 L C 2.590 179.577 176.870 0.195 0.000 1.085 97 L CA 1.797 56.773 54.840 0.227 0.000 0.755 97 L CB -1.036 41.178 42.059 0.258 0.000 0.904 97 L HN 0.412 nan 8.230 nan 0.000 0.435 98 T N -3.299 111.327 114.554 0.120 0.000 2.777 98 T HA -0.117 4.233 4.350 0.001 0.000 0.266 98 T C 1.739 176.481 174.700 0.071 0.000 1.040 98 T CA 1.196 63.372 62.100 0.128 0.000 1.141 98 T CB -0.377 68.546 68.868 0.092 0.000 0.868 98 T HN 0.192 nan 8.240 nan 0.000 0.444 99 N N 1.591 120.276 118.700 -0.023 0.000 2.058 99 N HA -0.004 4.737 4.740 0.001 0.000 0.191 99 N C 1.817 177.226 175.510 -0.169 0.000 1.037 99 N CA 0.998 53.992 53.050 -0.094 0.000 0.848 99 N CB -0.866 37.547 38.487 -0.124 0.000 1.021 99 N HN 0.251 nan 8.380 nan 0.000 0.422 100 L N 0.109 121.149 121.223 -0.305 0.000 1.997 100 L HA -0.121 4.220 4.340 0.001 0.000 0.216 100 L C 1.560 178.180 176.870 -0.416 0.000 1.074 100 L CA 1.776 56.332 54.840 -0.474 0.000 0.763 100 L CB -0.698 40.927 42.059 -0.724 0.000 0.890 100 L HN 0.076 nan 8.230 nan 0.000 0.434 101 F N -0.559 119.350 119.950 -0.068 0.000 2.746 101 F HA 0.371 4.898 4.527 0.001 0.000 0.297 101 F C 1.667 177.494 175.800 0.045 0.000 1.113 101 F CA 0.488 58.508 58.000 0.033 0.000 1.367 101 F CB -0.195 38.878 39.000 0.122 0.000 1.111 101 F HN 0.189 nan 8.300 nan 0.000 0.590 102 G N 0.400 109.269 108.800 0.115 0.000 2.303 102 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 102 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 102 G C -0.666 174.078 174.900 -0.261 0.000 1.106 102 G CA -0.465 44.587 45.100 -0.079 0.000 0.900 102 G HN 0.336 nan 8.290 nan 0.000 0.495 103 Y N -0.865 119.452 120.300 0.029 0.000 2.536 103 Y HA 0.453 5.004 4.550 0.001 0.000 0.347 103 Y C 1.221 177.124 175.900 0.005 0.000 1.000 103 Y CA -0.824 57.279 58.100 0.006 0.000 1.051 103 Y CB 1.412 39.865 38.460 -0.012 0.000 1.259 103 Y HN 0.060 nan 8.280 nan 0.000 0.468 104 D N 1.018 121.504 120.400 0.143 0.000 2.104 104 D HA -0.103 4.537 4.640 0.001 0.000 0.194 104 D C -0.081 176.273 176.300 0.090 0.000 0.994 104 D CA 1.775 55.827 54.000 0.088 0.000 0.830 104 D CB 0.260 41.103 40.800 0.072 0.000 0.959 104 D HN 0.439 nan 8.370 nan 0.000 0.452 105 K N -0.637 119.824 120.400 0.100 0.000 2.477 105 K HA 0.577 4.898 4.320 0.001 0.000 0.255 105 K C -1.372 175.245 176.600 0.029 0.000 0.952 105 K CA -0.687 55.636 56.287 0.061 0.000 0.826 105 K CB 3.714 36.242 32.500 0.048 0.000 1.331 105 K HN -0.215 nan 8.250 nan 0.000 0.437 106 V N 2.494 122.417 119.914 0.014 0.000 2.962 106 V HA 0.594 4.715 4.120 0.001 0.000 0.313 106 V C -1.977 174.105 176.094 -0.020 0.000 1.099 106 V CA -0.921 61.365 62.300 -0.023 0.000 0.971 106 V CB 2.056 33.872 31.823 -0.012 0.000 1.028 106 V HN 0.571 nan 8.190 nan 0.000 0.430 107 L N 6.709 127.906 121.223 -0.044 0.000 2.404 107 L HA 0.674 5.014 4.340 0.001 0.000 0.272 107 L C -0.801 176.046 176.870 -0.038 0.000 0.980 107 L CA -0.540 54.279 54.840 -0.036 0.000 0.836 107 L CB 1.711 43.745 42.059 -0.040 0.000 1.238 107 L HN 0.616 nan 8.230 nan 0.000 0.408 108 M N 6.196 125.783 119.600 -0.022 0.000 2.216 108 M HA 0.522 5.002 4.480 0.001 0.000 0.356 108 M C -0.170 176.130 176.300 -0.000 0.000 1.205 108 M CA 0.133 55.427 55.300 -0.010 0.000 1.122 108 M CB 1.186 33.789 32.600 0.005 0.000 1.571 108 M HN 0.695 nan 8.290 nan 0.000 0.464 109 M N 1.478 121.084 119.600 0.011 0.000 2.970 109 M HA 0.487 4.968 4.480 0.001 0.000 0.284 109 M C 0.353 176.688 176.300 0.058 0.000 1.254 109 M CA -0.940 54.378 55.300 0.030 0.000 0.744 109 M CB 1.194 33.800 32.600 0.009 0.000 1.758 109 M HN 0.404 nan 8.290 nan 0.000 0.428 110 N N 0.273 119.010 118.700 0.062 0.000 2.420 110 N HA 0.080 4.821 4.740 0.001 0.000 0.185 110 N C 0.485 176.012 175.510 0.028 0.000 1.033 110 N CA 1.186 54.278 53.050 0.069 0.000 0.879 110 N CB 0.287 38.809 38.487 0.059 0.000 1.071 110 N HN 0.832 nan 8.380 nan 0.000 0.437 111 T N -3.020 111.539 114.554 0.008 0.000 2.942 111 T HA 0.567 4.917 4.350 0.001 0.000 0.289 111 T C 1.297 175.989 174.700 -0.014 0.000 1.044 111 T CA -0.517 61.578 62.100 -0.008 0.000 1.023 111 T CB 2.010 70.867 68.868 -0.018 0.000 1.123 111 T HN 0.073 nan 8.240 nan 0.000 0.512 112 G N 0.332 109.122 108.800 -0.016 0.000 2.440 112 G HA2 -0.036 3.924 3.960 0.001 0.000 0.218 112 G HA3 -0.036 3.924 3.960 0.001 0.000 0.218 112 G C 1.671 176.560 174.900 -0.018 0.000 1.154 112 G CA 0.868 45.961 45.100 -0.012 0.000 0.767 112 G HN 1.121 nan 8.290 nan 0.000 0.552 113 A N 0.753 123.555 122.820 -0.031 0.000 1.902 113 A HA -0.006 4.315 4.320 0.001 0.000 0.217 113 A C 2.142 179.695 177.584 -0.052 0.000 1.181 113 A CA 1.916 53.925 52.037 -0.047 0.000 0.623 113 A CB -0.424 18.551 19.000 -0.042 0.000 0.818 113 A HN 0.450 nan 8.150 nan 0.000 0.443 114 E N -0.308 119.873 120.200 -0.032 0.000 2.085 114 E HA -0.171 4.179 4.350 0.001 0.000 0.194 114 E C 2.283 178.851 176.600 -0.054 0.000 0.994 114 E CA 1.064 57.448 56.400 -0.028 0.000 0.801 114 E CB -0.278 29.419 29.700 -0.004 0.000 0.743 114 E HN 0.639 nan 8.360 nan 0.000 0.453 115 A N 0.700 123.487 122.820 -0.055 0.000 1.898 115 A HA -0.170 4.151 4.320 0.001 0.000 0.216 115 A C 2.331 179.842 177.584 -0.123 0.000 1.181 115 A CA 1.587 53.579 52.037 -0.074 0.000 0.620 115 A CB -0.408 18.554 19.000 -0.063 0.000 0.819 115 A HN 0.124 nan 8.150 nan 0.000 0.442 116 S N -0.082 115.543 115.700 -0.124 0.000 2.353 116 S HA -0.149 4.322 4.470 0.001 0.000 0.222 116 S C 1.938 176.087 174.600 -0.752 0.000 1.035 116 S CA 1.436 59.472 58.200 -0.272 0.000 1.025 116 S CB -0.316 62.831 63.200 -0.087 0.000 0.902 116 S HN 0.591 nan 8.310 nan 0.000 0.440 117 E N 0.970 120.904 120.200 -0.443 0.000 2.077 117 E HA -0.074 4.277 4.350 0.001 0.000 0.193 117 E C 2.284 178.797 176.600 -0.145 0.000 0.989 117 E CA 1.202 57.426 56.400 -0.292 0.000 0.800 117 E CB -0.869 28.806 29.700 -0.042 0.000 0.746 117 E HN 0.464 nan 8.360 nan 0.000 0.452 118 T N 1.313 115.805 114.554 -0.103 0.000 2.821 118 T HA -0.065 4.286 4.350 0.001 0.000 0.267 118 T C 1.951 176.637 174.700 -0.024 0.000 1.046 118 T CA 1.277 63.363 62.100 -0.023 0.000 1.139 118 T CB -0.160 68.698 68.868 -0.016 0.000 0.871 118 T HN 0.260 nan 8.240 nan 0.000 0.454 119 A N 0.888 123.646 122.820 -0.104 0.000 1.902 119 A HA -0.091 4.229 4.320 0.001 0.000 0.217 119 A C 2.011 179.661 177.584 0.109 0.000 1.181 119 A CA 1.316 53.325 52.037 -0.045 0.000 0.623 119 A CB -0.950 17.996 19.000 -0.090 0.000 0.818 119 A HN 0.497 nan 8.150 nan 0.000 0.443 120 Y N 0.501 120.882 120.300 0.134 0.000 2.128 120 Y HA -0.188 4.363 4.550 0.001 0.000 0.284 120 Y C 2.311 178.266 175.900 0.092 0.000 1.154 120 Y CA 1.275 59.462 58.100 0.146 0.000 1.149 120 Y CB -0.853 37.743 38.460 0.227 0.000 0.976 120 Y HN 0.322 nan 8.280 nan 0.000 0.505 121 K N -0.473 120.072 120.400 0.242 0.000 2.057 121 K HA -0.153 4.168 4.320 0.001 0.000 0.206 121 K C 2.074 178.763 176.600 0.148 0.000 1.050 121 K CA 1.277 57.669 56.287 0.175 0.000 0.935 121 K CB -0.578 32.009 32.500 0.144 0.000 0.715 121 K HN 0.155 nan 8.250 nan 0.000 0.439 122 L N 1.287 122.584 121.223 0.123 0.000 2.046 122 L HA -0.191 4.150 4.340 0.001 0.000 0.208 122 L C 2.091 179.043 176.870 0.137 0.000 1.077 122 L CA 1.733 56.639 54.840 0.112 0.000 0.747 122 L CB -0.578 41.516 42.059 0.058 0.000 0.896 122 L HN 0.187 nan 8.230 nan 0.000 0.432 123 C N -0.220 119.153 119.300 0.122 0.000 2.432 123 C HA -0.112 4.348 4.460 0.001 0.000 0.277 123 C C 2.805 177.879 174.990 0.141 0.000 1.249 123 C CA 0.881 59.973 59.018 0.123 0.000 1.725 123 C CB -0.986 26.819 27.740 0.108 0.000 2.028 123 C HN 0.510 nan 8.230 nan 0.000 0.477 124 R N 0.754 121.285 120.500 0.052 0.000 2.092 124 R HA -0.132 4.209 4.340 0.001 0.000 0.231 124 R C 2.252 178.423 176.300 -0.215 0.000 1.119 124 R CA 1.187 57.197 56.100 -0.150 0.000 0.970 124 R CB -0.338 29.912 30.300 -0.084 0.000 0.864 124 R HN 0.550 nan 8.270 nan 0.000 0.440 125 K N -0.049 120.399 120.400 0.080 0.000 2.097 125 K HA -0.188 4.132 4.320 0.001 0.000 0.205 125 K C 1.813 178.510 176.600 0.161 0.000 1.050 125 K CA 1.196 57.593 56.287 0.183 0.000 0.938 125 K CB -0.136 32.480 32.500 0.194 0.000 0.718 125 K HN 0.203 nan 8.250 nan 0.000 0.442 126 W N 0.850 122.147 121.300 -0.005 0.000 2.388 126 W HA -0.069 4.591 4.660 0.001 0.000 0.294 126 W C 1.685 178.179 176.519 -0.042 0.000 1.212 126 W CA 1.848 59.192 57.345 -0.001 0.000 1.271 126 W CB -0.565 28.898 29.460 0.006 0.000 1.126 126 W HN 0.124 nan 8.180 nan 0.000 0.535 127 G N -0.225 108.608 108.800 0.055 0.000 2.476 127 G HA2 -0.361 3.600 3.960 0.001 0.000 0.218 127 G HA3 -0.361 3.600 3.960 0.001 0.000 0.218 127 G C 1.126 175.821 174.900 -0.341 0.000 1.164 127 G CA 1.482 46.445 45.100 -0.228 0.000 0.768 127 G HN 0.366 nan 8.290 nan 0.000 0.560 128 Y N 0.610 120.866 120.300 -0.074 0.000 2.206 128 Y HA 0.128 4.679 4.550 0.001 0.000 0.292 128 Y C 2.820 178.642 175.900 -0.130 0.000 1.123 128 Y CA 0.930 58.980 58.100 -0.083 0.000 1.142 128 Y CB -0.450 37.992 38.460 -0.031 0.000 1.006 128 Y HN 0.258 nan 8.280 nan 0.000 0.518 129 E N -0.515 119.690 120.200 0.008 0.000 2.046 129 E HA -0.098 4.252 4.350 0.001 0.000 0.190 129 E C 2.122 178.611 176.600 -0.185 0.000 0.982 129 E CA 1.466 57.834 56.400 -0.054 0.000 0.800 129 E CB -0.070 29.622 29.700 -0.014 0.000 0.756 129 E HN 0.222 nan 8.360 nan 0.000 0.449 130 V N 0.680 120.336 119.914 -0.430 0.000 2.521 130 V HA -0.076 4.045 4.120 0.001 0.000 0.239 130 V C 2.071 177.843 176.094 -0.536 0.000 1.053 130 V CA 1.083 63.057 62.300 -0.544 0.000 1.073 130 V CB -0.053 31.224 31.823 -0.910 0.000 0.746 130 V HN 0.038 nan 8.190 nan 0.000 0.476 131 K N -0.050 119.889 120.400 -0.769 0.000 2.487 131 K HA -0.022 4.299 4.320 0.001 0.000 0.192 131 K C 0.405 176.868 176.600 -0.229 0.000 1.027 131 K CA 0.218 56.213 56.287 -0.486 0.000 1.054 131 K CB 0.188 32.357 32.500 -0.552 0.000 0.824 131 K HN 0.063 nan 8.250 nan 0.000 0.510 132 K N 0.512 120.801 120.400 -0.186 0.000 3.069 132 K HA -0.206 4.115 4.320 0.001 0.000 0.267 132 K C -0.481 176.121 176.600 0.003 0.000 1.082 132 K CA 0.729 56.979 56.287 -0.061 0.000 0.782 132 K CB -2.380 30.086 32.500 -0.055 0.000 1.230 132 K HN 0.354 nan 8.250 nan 0.000 0.488 133 I N 1.772 122.354 120.570 0.020 0.000 2.752 133 I HA -0.039 4.131 4.170 0.001 0.000 0.287 133 I C -1.398 174.850 176.117 0.219 0.000 1.188 133 I CA -1.498 59.855 61.300 0.089 0.000 1.427 133 I CB 0.097 38.109 38.000 0.020 0.000 1.365 133 I HN -0.103 nan 8.210 nan 0.000 0.585 134 P HA -0.014 nan 4.420 nan 0.000 0.266 134 P C -0.740 176.632 177.300 0.120 0.000 1.193 134 P CA 0.002 63.159 63.100 0.095 0.000 0.770 134 P CB 0.339 32.075 31.700 0.059 0.000 0.836 135 E N 2.079 122.239 120.200 -0.067 0.000 2.415 135 E HA -0.038 4.312 4.350 0.001 0.000 0.262 135 E C 0.543 177.061 176.600 -0.137 0.000 1.038 135 E CA 0.025 56.242 56.400 -0.304 0.000 0.921 135 E CB -0.201 29.335 29.700 -0.274 0.000 0.950 135 E HN 0.378 nan 8.360 nan 0.000 0.438 136 N N 0.488 119.071 118.700 -0.195 0.000 2.778 136 N HA -0.197 4.543 4.740 0.001 0.000 0.249 136 N C 0.057 175.640 175.510 0.122 0.000 1.069 136 N CA 1.570 54.631 53.050 0.019 0.000 0.831 136 N CB -1.261 37.208 38.487 -0.030 0.000 1.142 136 N HN 0.546 nan 8.380 nan 0.000 0.573 137 S N -2.455 113.376 115.700 0.220 0.000 2.937 137 S HA 0.544 5.015 4.470 0.001 0.000 0.252 137 S C 0.372 175.039 174.600 0.112 0.000 1.022 137 S CA 0.162 58.443 58.200 0.134 0.000 1.079 137 S CB 0.704 63.958 63.200 0.090 0.000 1.035 137 S HN 0.498 nan 8.310 nan 0.000 0.594 138 A N 2.097 124.994 122.820 0.128 0.000 2.492 138 A HA 0.482 4.803 4.320 0.001 0.000 0.254 138 A C 0.135 177.651 177.584 -0.113 0.000 1.091 138 A CA 0.028 51.998 52.037 -0.112 0.000 0.768 138 A CB 0.136 18.834 19.000 -0.503 0.000 1.028 138 A HN 0.547 nan 8.150 nan 0.000 0.498 139 K N 2.004 122.346 120.400 -0.096 0.000 2.164 139 K HA 0.629 4.949 4.320 0.001 0.000 0.258 139 K C -1.077 175.453 176.600 -0.117 0.000 0.951 139 K CA -0.213 55.999 56.287 -0.126 0.000 0.844 139 K CB 1.853 34.318 32.500 -0.058 0.000 1.099 139 K HN 0.665 nan 8.250 nan 0.000 0.435 140 I N 3.819 124.261 120.570 -0.213 0.000 2.404 140 I HA 0.327 4.498 4.170 0.001 0.000 0.293 140 I C -0.260 175.945 176.117 0.148 0.000 0.992 140 I CA -0.803 60.466 61.300 -0.052 0.000 1.149 140 I CB 1.459 39.381 38.000 -0.131 0.000 1.315 140 I HN 0.385 nan 8.210 nan 0.000 0.446 141 I N 6.956 127.675 120.570 0.249 0.000 2.342 141 I HA 0.322 4.493 4.170 0.001 0.000 0.291 141 I C 0.154 176.583 176.117 0.521 0.000 1.010 141 I CA -0.429 61.082 61.300 0.352 0.000 1.308 141 I CB 1.092 39.263 38.000 0.286 0.000 1.400 141 I HN 0.350 nan 8.210 nan 0.000 0.488 142 V N 3.180 123.365 119.914 0.451 0.000 3.145 142 V HA 0.588 4.708 4.120 0.001 0.000 0.311 142 V C -0.387 175.952 176.094 0.409 0.000 1.238 142 V CA -0.828 61.719 62.300 0.411 0.000 1.066 142 V CB 1.803 33.837 31.823 0.352 0.000 1.144 142 V HN 0.758 nan 8.190 nan 0.000 0.465 143 C N 0.993 120.508 119.300 0.357 0.000 2.397 143 C HA 0.483 4.943 4.460 0.001 0.000 0.343 143 C C 1.916 177.029 174.990 0.206 0.000 1.188 143 C CA -0.283 58.931 59.018 0.326 0.000 1.992 143 C CB 0.843 28.831 27.740 0.412 0.000 2.358 143 C HN 0.995 nan 8.230 nan 0.000 0.518 144 N N 1.766 120.564 118.700 0.163 0.000 2.021 144 N HA -0.123 4.617 4.740 0.001 0.000 0.198 144 N C 1.124 176.673 175.510 0.064 0.000 1.041 144 N CA 1.743 54.850 53.050 0.095 0.000 0.862 144 N CB -0.146 38.386 38.487 0.074 0.000 1.048 144 N HN 0.637 nan 8.380 nan 0.000 0.427 145 N N 0.064 118.800 118.700 0.060 0.000 2.336 145 N HA 0.026 4.766 4.740 0.001 0.000 0.189 145 N C 0.668 176.210 175.510 0.052 0.000 1.113 145 N CA 0.185 53.254 53.050 0.033 0.000 0.858 145 N CB 0.464 38.960 38.487 0.016 0.000 0.970 145 N HN 0.380 nan 8.380 nan 0.000 0.471 146 N N -0.907 117.832 118.700 0.065 0.000 3.502 146 N HA 0.130 4.871 4.740 0.001 0.000 0.226 146 N C -0.777 174.792 175.510 0.098 0.000 1.133 146 N CA -0.378 52.718 53.050 0.076 0.000 1.143 146 N CB -0.090 38.421 38.487 0.040 0.000 1.346 146 N HN -0.122 nan 8.380 nan 0.000 0.720 147 F N 2.389 122.349 119.950 0.016 0.000 2.678 147 F HA 0.444 4.972 4.527 0.001 0.000 0.358 147 F C -0.751 175.045 175.800 -0.008 0.000 1.256 147 F CA 0.088 58.101 58.000 0.021 0.000 1.278 147 F CB -0.467 38.563 39.000 0.050 0.000 1.681 147 F HN 0.012 nan 8.300 nan 0.000 0.661 172 P HA 0.421 nan 4.420 nan 0.000 0.260 172 P C -0.047 177.270 177.300 0.028 0.000 1.207 172 P CA 0.574 63.729 63.100 0.091 0.000 0.780 172 P CB -0.066 31.676 31.700 0.070 0.000 0.789 173 N N 0.512 119.199 118.700 -0.022 0.000 2.937 173 N HA -0.153 4.588 4.740 0.001 0.000 0.248 173 N C -0.763 174.531 175.510 -0.359 0.000 1.069 173 N CA 0.705 53.657 53.050 -0.164 0.000 0.822 173 N CB -1.728 36.637 38.487 -0.203 0.000 1.122 173 N HN 0.327 nan 8.380 nan 0.000 0.554 174 F N 0.753 120.692 119.950 -0.019 0.000 2.458 174 F HA 0.635 5.162 4.527 0.001 0.000 0.330 174 F C 0.776 176.581 175.800 0.009 0.000 1.082 174 F CA -0.585 57.404 58.000 -0.018 0.000 0.995 174 F CB 1.344 40.317 39.000 -0.045 0.000 1.170 174 F HN -0.198 nan 8.300 nan 0.000 0.478 175 L N 3.104 124.463 121.223 0.227 0.000 2.381 175 L HA 0.490 4.830 4.340 0.001 0.000 0.274 175 L C -0.793 176.179 176.870 0.170 0.000 0.988 175 L CA -0.891 54.036 54.840 0.145 0.000 0.824 175 L CB 1.962 44.068 42.059 0.079 0.000 1.263 175 L HN 0.512 nan 8.230 nan 0.000 0.410 176 K N 3.429 123.905 120.400 0.126 0.000 2.235 176 K HA 0.614 4.934 4.320 0.001 0.000 0.266 176 K C -0.710 175.947 176.600 0.095 0.000 0.980 176 K CA -0.560 55.802 56.287 0.126 0.000 0.849 176 K CB 2.468 35.024 32.500 0.094 0.000 1.098 176 K HN 0.445 nan 8.250 nan 0.000 0.445 177 V N 0.484 120.470 119.914 0.120 0.000 2.960 177 V HA 0.599 4.719 4.120 0.001 0.000 0.315 177 V C -2.777 173.383 176.094 0.111 0.000 1.087 177 V CA -3.083 59.263 62.300 0.076 0.000 0.982 177 V CB 1.628 33.463 31.823 0.021 0.000 1.039 177 V HN 0.508 nan 8.190 nan 0.000 0.437 178 P HA 0.196 nan 4.420 nan 0.000 0.271 178 P C -1.076 176.288 177.300 0.106 0.000 1.218 178 P CA 0.104 63.252 63.100 0.078 0.000 0.780 178 P CB 0.086 31.800 31.700 0.023 0.000 0.901 179 Y N 2.510 122.800 120.300 -0.017 0.000 2.480 179 Y HA 0.026 4.576 4.550 0.001 0.000 0.338 179 Y C 1.329 177.022 175.900 -0.346 0.000 1.220 179 Y CA 1.059 59.099 58.100 -0.099 0.000 1.430 179 Y CB -0.058 38.368 38.460 -0.055 0.000 1.311 179 Y HN 0.540 nan 8.280 nan 0.000 0.575 180 D N 2.529 122.063 120.400 -1.443 0.000 2.981 180 D HA -0.231 4.409 4.640 0.001 0.000 0.223 180 D C -1.348 174.516 176.300 -0.728 0.000 1.151 180 D CA 1.288 54.273 54.000 -1.691 0.000 0.827 180 D CB -1.257 39.006 40.800 -0.896 0.000 1.101 180 D HN 0.612 nan 8.370 nan 0.000 0.426 181 D N 0.228 120.396 120.400 -0.387 0.000 2.404 181 D HA 0.225 4.865 4.640 0.001 0.000 0.267 181 D C 1.624 177.916 176.300 -0.014 0.000 1.194 181 D CA -0.532 53.392 54.000 -0.126 0.000 0.910 181 D CB 0.067 40.810 40.800 -0.095 0.000 1.090 181 D HN 0.189 nan 8.370 nan 0.000 0.511 182 L N 1.949 123.187 121.223 0.025 0.000 2.191 182 L HA -0.121 4.220 4.340 0.001 0.000 0.212 182 L C 2.011 178.830 176.870 -0.085 0.000 1.103 182 L CA 1.047 55.867 54.840 -0.032 0.000 0.769 182 L CB -0.021 42.013 42.059 -0.043 0.000 0.908 182 L HN 0.398 nan 8.230 nan 0.000 0.438 183 E N 0.369 120.529 120.200 -0.067 0.000 2.015 183 E HA -0.199 4.152 4.350 0.001 0.000 0.191 183 E C 2.360 178.907 176.600 -0.089 0.000 0.991 183 E CA 1.155 57.513 56.400 -0.069 0.000 0.802 183 E CB -0.272 29.398 29.700 -0.050 0.000 0.759 183 E HN 0.475 nan 8.360 nan 0.000 0.447 184 A N 1.400 124.172 122.820 -0.081 0.000 1.978 184 A HA -0.180 4.140 4.320 0.001 0.000 0.220 184 A C 2.170 179.674 177.584 -0.133 0.000 1.170 184 A CA 1.097 53.084 52.037 -0.084 0.000 0.636 184 A CB -0.504 18.461 19.000 -0.058 0.000 0.810 184 A HN 0.206 nan 8.150 nan 0.000 0.448 185 L N 0.015 121.131 121.223 -0.179 0.000 1.988 185 L HA -0.111 4.229 4.340 0.001 0.000 0.207 185 L C 2.282 178.955 176.870 -0.327 0.000 1.071 185 L CA 2.709 57.364 54.840 -0.308 0.000 0.744 185 L CB -0.875 40.934 42.059 -0.416 0.000 0.893 185 L HN 0.577 nan 8.230 nan 0.000 0.433 186 E N -0.493 119.534 120.200 -0.288 0.000 2.118 186 E HA -0.317 4.034 4.350 0.001 0.000 0.195 186 E C 2.254 178.661 176.600 -0.322 0.000 0.992 186 E CA 1.436 57.632 56.400 -0.340 0.000 0.804 186 E CB -0.143 29.445 29.700 -0.186 0.000 0.741 186 E HN 0.480 nan 8.360 nan 0.000 0.458 187 K N 0.106 120.386 120.400 -0.200 0.000 2.103 187 K HA -0.188 4.133 4.320 0.001 0.000 0.207 187 K C 1.870 178.373 176.600 -0.162 0.000 1.048 187 K CA 1.479 57.679 56.287 -0.145 0.000 0.930 187 K CB 0.123 32.565 32.500 -0.096 0.000 0.716 187 K HN 0.119 nan 8.250 nan 0.000 0.444 188 E N 0.408 120.494 120.200 -0.191 0.000 2.170 188 E HA -0.057 4.293 4.350 0.001 0.000 0.191 188 E C 2.003 178.478 176.600 -0.209 0.000 0.981 188 E CA 0.386 56.690 56.400 -0.161 0.000 0.830 188 E CB 0.079 29.700 29.700 -0.132 0.000 0.775 188 E HN 0.348 nan 8.360 nan 0.000 0.470 189 L N 1.445 122.455 121.223 -0.354 0.000 2.353 189 L HA -0.192 4.148 4.340 0.001 0.000 0.220 189 L C 2.406 179.006 176.870 -0.449 0.000 1.133 189 L CA 0.661 55.222 54.840 -0.465 0.000 0.798 189 L CB -0.306 41.278 42.059 -0.792 0.000 0.922 189 L HN 0.070 nan 8.230 nan 0.000 0.445 190 Q N -0.191 119.391 119.800 -0.363 0.000 2.077 190 Q HA -0.188 4.153 4.340 0.001 0.000 0.206 190 Q C 0.785 176.781 176.000 -0.007 0.000 0.989 190 Q CA 0.918 56.660 55.803 -0.102 0.000 0.853 190 Q CB -0.789 27.919 28.738 -0.049 0.000 0.907 190 Q HN 0.388 nan 8.270 nan 0.000 0.418 191 D N 2.055 122.433 120.400 -0.037 0.000 2.502 191 D HA -0.062 4.578 4.640 0.001 0.000 0.249 191 D C -1.434 174.881 176.300 0.025 0.000 1.188 191 D CA -1.025 52.973 54.000 -0.003 0.000 0.890 191 D CB 0.940 41.731 40.800 -0.015 0.000 1.140 191 D HN 0.033 nan 8.370 nan 0.000 0.505 192 P HA -0.085 nan 4.420 nan 0.000 0.226 192 P C 0.353 177.681 177.300 0.046 0.000 1.153 192 P CA 0.483 63.617 63.100 0.057 0.000 0.777 192 P CB 0.407 32.135 31.700 0.047 0.000 0.794 193 N N -0.159 118.560 118.700 0.032 0.000 2.383 193 N HA 0.041 4.781 4.740 0.001 0.000 0.192 193 N C 0.135 175.654 175.510 0.015 0.000 1.141 193 N CA 0.143 53.207 53.050 0.025 0.000 0.851 193 N CB 0.106 38.608 38.487 0.024 0.000 0.976 193 N HN 0.081 nan 8.380 nan 0.000 0.465 194 V N 1.726 121.660 119.914 0.033 0.000 2.461 194 V HA 0.040 4.160 4.120 0.001 0.000 0.275 194 V C 1.509 177.665 176.094 0.103 0.000 1.047 194 V CA -0.503 61.822 62.300 0.043 0.000 0.955 194 V CB 1.066 32.907 31.823 0.030 0.000 0.988 194 V HN 0.404 nan 8.190 nan 0.000 0.471 195 C N 2.441 121.805 119.300 0.108 0.000 2.700 195 C HA 0.791 5.252 4.460 0.001 0.000 0.297 195 C C 0.827 175.937 174.990 0.200 0.000 1.293 195 C CA 0.161 59.325 59.018 0.243 0.000 1.756 195 C CB -0.596 27.255 27.740 0.186 0.000 2.210 195 C HN 0.958 nan 8.230 nan 0.000 0.553 196 A N -0.216 122.684 122.820 0.134 0.000 2.604 196 A HA 0.669 4.990 4.320 0.001 0.000 0.295 196 A C -1.760 175.969 177.584 0.241 0.000 1.067 196 A CA -0.157 51.960 52.037 0.134 0.000 0.683 196 A CB 0.773 19.822 19.000 0.082 0.000 1.281 196 A HN 0.509 nan 8.150 nan 0.000 0.407 197 F N 2.297 122.300 119.950 0.088 0.000 2.403 197 F HA 0.719 5.247 4.527 0.001 0.000 0.355 197 F C -0.984 174.910 175.800 0.156 0.000 1.119 197 F CA -1.543 56.525 58.000 0.114 0.000 1.007 197 F CB 0.787 39.832 39.000 0.075 0.000 1.194 197 F HN 0.413 nan 8.300 nan 0.000 0.443 198 I N 7.346 127.823 120.570 -0.154 0.000 2.354 198 I HA 0.588 4.758 4.170 0.001 0.000 0.292 198 I C -0.884 174.921 176.117 -0.521 0.000 0.989 198 I CA -1.026 60.101 61.300 -0.288 0.000 1.188 198 I CB 1.603 39.548 38.000 -0.091 0.000 1.342 198 I HN 0.418 nan 8.210 nan 0.000 0.457 199 V N 6.205 125.835 119.914 -0.474 0.000 3.048 199 V HA 0.358 4.479 4.120 0.001 0.000 0.303 199 V C -0.949 175.157 176.094 0.020 0.000 1.214 199 V CA -0.396 61.750 62.300 -0.257 0.000 0.984 199 V CB 2.706 34.277 31.823 -0.420 0.000 1.054 199 V HN 0.747 nan 8.190 nan 0.000 0.430 200 E N 5.746 126.056 120.200 0.184 0.000 2.249 200 E HA 0.330 4.681 4.350 0.001 0.000 0.280 200 E C -1.927 174.976 176.600 0.505 0.000 1.016 200 E CA -1.706 54.827 56.400 0.222 0.000 0.830 200 E CB 2.124 31.910 29.700 0.144 0.000 1.081 200 E HN 0.520 nan 8.360 nan 0.000 0.395 201 P HA -0.118 nan 4.420 nan 0.000 0.218 201 P C 0.095 177.686 177.300 0.484 0.000 1.149 201 P CA 0.816 64.042 63.100 0.209 0.000 0.817 201 P CB 0.268 31.970 31.700 0.003 0.000 0.785 202 V N -1.871 118.249 119.914 0.343 0.000 2.760 202 V HA 0.330 4.450 4.120 0.001 0.000 0.309 202 V C -1.190 174.974 176.094 0.116 0.000 1.077 202 V CA -0.985 61.493 62.300 0.297 0.000 0.910 202 V CB 2.007 33.973 31.823 0.238 0.000 1.008 202 V HN -0.198 nan 8.190 nan 0.000 0.424 203 Q N 3.715 123.466 119.800 -0.082 0.000 2.286 203 Q HA 0.306 4.646 4.340 0.001 0.000 0.267 203 Q C 1.074 177.056 176.000 -0.030 0.000 1.028 203 Q CA 0.621 56.324 55.803 -0.166 0.000 0.901 203 Q CB 1.703 30.175 28.738 -0.443 0.000 1.183 203 Q HN 1.062 nan 8.270 nan 0.000 0.392 204 G N 2.307 111.120 108.800 0.022 0.000 2.508 204 G HA2 -0.221 3.739 3.960 0.001 0.000 0.212 204 G HA3 -0.221 3.739 3.960 0.001 0.000 0.212 204 G C 1.141 176.065 174.900 0.039 0.000 1.206 204 G CA 0.247 45.376 45.100 0.048 0.000 0.822 204 G HN 0.603 nan 8.290 nan 0.000 0.550 205 E N 1.087 121.303 120.200 0.027 0.000 2.209 205 E HA 0.010 4.360 4.350 0.001 0.000 0.196 205 E C 2.407 179.045 176.600 0.063 0.000 0.993 205 E CA 1.268 57.666 56.400 -0.002 0.000 0.819 205 E CB -0.437 29.260 29.700 -0.005 0.000 0.745 205 E HN 0.299 nan 8.360 nan 0.000 0.477 206 A N -0.626 122.251 122.820 0.095 0.000 2.209 206 A HA 0.296 4.616 4.320 0.001 0.000 0.212 206 A C 1.556 179.229 177.584 0.147 0.000 1.158 206 A CA 0.951 53.078 52.037 0.149 0.000 0.742 206 A CB -0.478 18.539 19.000 0.028 0.000 0.790 206 A HN 0.503 nan 8.150 nan 0.000 0.472 207 G N -1.852 107.007 108.800 0.099 0.000 2.186 207 G HA2 0.091 4.051 3.960 0.001 0.000 0.130 207 G HA3 0.091 4.051 3.960 0.001 0.000 0.130 207 G C 0.303 175.244 174.900 0.069 0.000 1.031 207 G CA -0.211 44.947 45.100 0.097 0.000 0.697 207 G HN 1.396 nan 8.290 nan 0.000 0.494 208 V N -0.392 119.555 119.914 0.055 0.000 6.177 208 V HA -0.225 3.896 4.120 0.001 0.000 0.277 208 V C 0.597 176.723 176.094 0.053 0.000 0.580 208 V CA 0.872 63.206 62.300 0.057 0.000 0.697 208 V CB -1.546 30.319 31.823 0.070 0.000 0.575 208 V HN 0.734 nan 8.190 nan 0.000 0.569 209 I N 2.440 123.023 120.570 0.022 0.000 2.301 209 I HA 0.336 4.506 4.170 0.001 0.000 0.292 209 I C 0.486 176.693 176.117 0.150 0.000 1.046 209 I CA -0.250 61.077 61.300 0.045 0.000 1.282 209 I CB 1.165 39.143 38.000 -0.036 0.000 1.409 209 I HN 0.210 nan 8.210 nan 0.000 0.484 210 V N 9.321 129.346 119.914 0.186 0.000 2.498 210 V HA 0.307 4.427 4.120 0.001 0.000 0.279 210 V C -1.840 174.418 176.094 0.274 0.000 1.048 210 V CA -1.277 61.172 62.300 0.249 0.000 0.967 210 V CB 1.043 32.969 31.823 0.172 0.000 0.988 210 V HN 0.617 nan 8.190 nan 0.000 0.473 211 P HA 0.264 nan 4.420 nan 0.000 0.276 211 P C -0.295 177.026 177.300 0.036 0.000 1.244 211 P CA -0.455 62.702 63.100 0.095 0.000 0.801 211 P CB 0.578 32.357 31.700 0.131 0.000 1.006 212 S N 0.205 115.874 115.700 -0.052 0.000 2.568 212 S HA 0.013 4.483 4.470 0.001 0.000 0.282 212 S C 0.765 175.365 174.600 0.000 0.000 1.338 212 S CA -0.232 57.958 58.200 -0.016 0.000 1.045 212 S CB 0.052 63.227 63.200 -0.042 0.000 0.873 212 S HN 0.361 nan 8.310 nan 0.000 0.516 213 D N 1.768 122.185 120.400 0.028 0.000 2.221 213 D HA -0.111 4.530 4.640 0.001 0.000 0.204 213 D C 2.142 178.458 176.300 0.025 0.000 0.982 213 D CA 1.722 55.751 54.000 0.049 0.000 0.857 213 D CB -0.445 40.406 40.800 0.084 0.000 0.934 213 D HN 0.775 nan 8.370 nan 0.000 0.475 214 S N -0.505 115.204 115.700 0.016 0.000 2.436 214 S HA -0.170 4.300 4.470 0.001 0.000 0.228 214 S C 2.054 176.646 174.600 -0.014 0.000 1.014 214 S CA 0.144 58.349 58.200 0.007 0.000 0.950 214 S CB -0.545 62.656 63.200 0.002 0.000 0.784 214 S HN 0.232 nan 8.310 nan 0.000 0.504 215 Y N 1.998 122.179 120.300 -0.198 0.000 2.030 215 Y HA -0.139 4.411 4.550 0.001 0.000 0.274 215 Y C 1.837 177.517 175.900 -0.367 0.000 1.153 215 Y CA 1.366 59.267 58.100 -0.330 0.000 1.115 215 Y CB -0.991 37.186 38.460 -0.472 0.000 0.969 215 Y HN 0.278 nan 8.280 nan 0.000 0.488 216 F N -0.241 119.475 119.950 -0.390 0.000 2.186 216 F HA -0.085 4.443 4.527 0.001 0.000 0.299 216 F C -0.476 175.169 175.800 -0.258 0.000 1.090 216 F CA 1.462 59.226 58.000 -0.394 0.000 1.307 216 F CB -1.796 37.095 39.000 -0.182 0.000 1.019 216 F HN 0.141 nan 8.300 nan 0.000 0.489 217 P HA -0.149 nan 4.420 nan 0.000 0.216 217 P C 1.721 178.964 177.300 -0.095 0.000 1.150 217 P CA 2.008 65.112 63.100 0.007 0.000 0.843 217 P CB -0.326 31.392 31.700 0.030 0.000 0.787 218 G N -0.998 107.698 108.800 -0.174 0.000 2.464 218 G HA2 -0.124 3.836 3.960 0.001 0.000 0.217 218 G HA3 -0.124 3.836 3.960 0.001 0.000 0.217 218 G C 1.573 176.283 174.900 -0.318 0.000 1.138 218 G CA 0.206 45.184 45.100 -0.204 0.000 0.793 218 G HN 0.147 nan 8.290 nan 0.000 0.539 219 V N 1.552 121.152 119.914 -0.524 0.000 2.307 219 V HA -0.114 4.006 4.120 0.001 0.000 0.245 219 V C 3.309 179.076 176.094 -0.545 0.000 1.045 219 V CA 1.958 63.871 62.300 -0.645 0.000 1.024 219 V CB -0.709 30.546 31.823 -0.947 0.000 0.651 219 V HN 0.431 nan 8.190 nan 0.000 0.449 220 A N -0.811 121.712 122.820 -0.495 0.000 1.940 220 A HA -0.228 4.092 4.320 0.001 0.000 0.219 220 A C 2.484 180.005 177.584 -0.104 0.000 1.176 220 A CA 2.423 54.300 52.037 -0.267 0.000 0.631 220 A CB -0.589 18.395 19.000 -0.026 0.000 0.814 220 A HN 0.501 nan 8.150 nan 0.000 0.446 221 S N -0.416 115.220 115.700 -0.107 0.000 2.336 221 S HA 0.001 4.471 4.470 0.001 0.000 0.216 221 S C 1.833 176.422 174.600 -0.018 0.000 1.032 221 S CA 1.152 59.325 58.200 -0.046 0.000 0.973 221 S CB -0.455 62.717 63.200 -0.046 0.000 0.888 221 S HN 0.515 nan 8.310 nan 0.000 0.455 222 L N 0.820 122.016 121.223 -0.044 0.000 2.089 222 L HA -0.235 4.105 4.340 0.001 0.000 0.213 222 L C 2.510 179.450 176.870 0.116 0.000 1.079 222 L CA 0.947 55.817 54.840 0.050 0.000 0.758 222 L CB -0.785 41.220 42.059 -0.090 0.000 0.891 222 L HN 0.456 nan 8.230 nan 0.000 0.433 223 C N -0.536 118.769 119.300 0.009 0.000 2.500 223 C HA -0.129 4.331 4.460 0.001 0.000 0.279 223 C C 2.898 177.956 174.990 0.114 0.000 1.288 223 C CA 0.676 59.737 59.018 0.071 0.000 1.710 223 C CB -0.510 27.267 27.740 0.061 0.000 2.052 223 C HN 0.479 nan 8.230 nan 0.000 0.488 224 K N 1.530 121.978 120.400 0.081 0.000 2.147 224 K HA -0.211 4.110 4.320 0.001 0.000 0.205 224 K C 2.126 178.763 176.600 0.061 0.000 1.049 224 K CA 1.543 57.877 56.287 0.079 0.000 0.936 224 K CB -0.234 32.302 32.500 0.060 0.000 0.722 224 K HN 0.492 nan 8.250 nan 0.000 0.446 225 K N -0.244 120.183 120.400 0.046 0.000 2.025 225 K HA -0.154 4.166 4.320 0.001 0.000 0.207 225 K C 1.142 177.675 176.600 -0.113 0.000 1.049 225 K CA 1.364 57.621 56.287 -0.050 0.000 0.933 225 K CB -0.136 32.309 32.500 -0.091 0.000 0.714 225 K HN 0.205 nan 8.250 nan 0.000 0.438 226 Y N 1.189 121.498 120.300 0.014 0.000 2.462 226 Y HA 0.078 4.628 4.550 0.001 0.000 0.293 226 Y C 0.014 175.958 175.900 0.072 0.000 1.195 226 Y CA 0.070 58.187 58.100 0.028 0.000 1.276 226 Y CB -0.187 38.278 38.460 0.007 0.000 1.082 226 Y HN 0.292 nan 8.280 nan 0.000 0.514 227 N N 0.631 119.444 118.700 0.189 0.000 2.671 227 N HA -0.180 4.561 4.740 0.001 0.000 0.261 227 N C -1.829 173.868 175.510 0.312 0.000 1.053 227 N CA 0.405 53.595 53.050 0.232 0.000 0.732 227 N CB -1.158 37.457 38.487 0.215 0.000 0.887 227 N HN 0.057 nan 8.380 nan 0.000 0.546 228 V N 2.527 122.575 119.914 0.223 0.000 2.709 228 V HA 0.401 4.522 4.120 0.001 0.000 0.308 228 V C 0.598 176.714 176.094 0.036 0.000 1.062 228 V CA -0.954 61.449 62.300 0.172 0.000 0.901 228 V CB 1.978 33.899 31.823 0.164 0.000 1.003 228 V HN 0.262 nan 8.190 nan 0.000 0.425 229 L N 4.896 126.026 121.223 -0.157 0.000 2.534 229 L HA 0.161 4.502 4.340 0.001 0.000 0.271 229 L C -0.311 176.607 176.870 0.080 0.000 1.178 229 L CA 0.194 54.903 54.840 -0.218 0.000 0.907 229 L CB -0.008 41.796 42.059 -0.425 0.000 1.164 229 L HN 0.603 nan 8.230 nan 0.000 0.482 230 F N 5.982 125.903 119.950 -0.048 0.000 2.377 230 F HA 0.377 4.904 4.527 0.001 0.000 0.360 230 F C -0.356 175.426 175.800 -0.031 0.000 1.147 230 F CA -1.081 56.935 58.000 0.027 0.000 1.170 230 F CB 0.478 39.520 39.000 0.071 0.000 1.339 230 F HN 0.004 nan 8.300 nan 0.000 0.552 231 V N 6.431 126.335 119.914 -0.016 0.000 2.350 231 V HA 0.631 4.752 4.120 0.001 0.000 0.276 231 V C 0.314 176.234 176.094 -0.290 0.000 1.028 231 V CA -0.705 61.453 62.300 -0.237 0.000 0.860 231 V CB 0.708 32.440 31.823 -0.152 0.000 0.990 231 V HN 0.917 nan 8.190 nan 0.000 0.453 232 A N 3.414 125.985 122.820 -0.415 0.000 2.252 232 A HA 0.491 4.811 4.320 0.001 0.000 0.309 232 A C -0.096 177.333 177.584 -0.258 0.000 1.285 232 A CA -0.432 51.434 52.037 -0.285 0.000 0.900 232 A CB 0.375 19.174 19.000 -0.335 0.000 1.157 232 A HN 0.780 nan 8.150 nan 0.000 0.536 233 D N 2.601 122.856 120.400 -0.241 0.000 2.374 233 D HA 0.119 4.760 4.640 0.001 0.000 0.240 233 D C 0.221 176.443 176.300 -0.130 0.000 1.229 233 D CA 0.234 54.090 54.000 -0.240 0.000 0.895 233 D CB 0.556 41.126 40.800 -0.384 0.000 1.046 233 D HN 0.537 nan 8.370 nan 0.000 0.498 234 E N 2.970 123.090 120.200 -0.135 0.000 2.569 234 E HA 0.053 4.403 4.350 0.001 0.000 0.205 234 E C 1.569 178.126 176.600 -0.071 0.000 1.006 234 E CA -0.074 56.269 56.400 -0.096 0.000 0.985 234 E CB 0.962 30.584 29.700 -0.130 0.000 1.060 234 E HN 0.333 nan 8.360 nan 0.000 0.460 235 V N 1.111 120.993 119.914 -0.054 0.000 2.392 235 V HA -0.269 3.852 4.120 0.001 0.000 0.249 235 V C 2.206 178.300 176.094 -0.000 0.000 1.059 235 V CA 1.724 64.007 62.300 -0.028 0.000 1.051 235 V CB -0.179 31.643 31.823 -0.001 0.000 0.658 235 V HN 0.296 nan 8.190 nan 0.000 0.455 236 Q N -0.436 119.375 119.800 0.018 0.000 2.390 236 Q HA -0.013 4.327 4.340 0.001 0.000 0.216 236 Q C 2.416 178.434 176.000 0.029 0.000 0.916 236 Q CA 1.555 57.380 55.803 0.037 0.000 0.911 236 Q CB -0.309 28.465 28.738 0.060 0.000 1.035 236 Q HN 0.797 nan 8.270 nan 0.000 0.541 237 T N -1.690 112.878 114.554 0.024 0.000 3.067 237 T HA 0.136 4.486 4.350 0.001 0.000 0.261 237 T C 1.115 175.820 174.700 0.008 0.000 1.110 237 T CA 0.519 62.636 62.100 0.029 0.000 1.113 237 T CB -0.082 68.811 68.868 0.042 0.000 0.917 237 T HN 0.150 nan 8.240 nan 0.000 0.499 238 G N 1.014 109.809 108.800 -0.008 0.000 2.535 238 G HA2 0.497 4.457 3.960 0.001 0.000 0.282 238 G HA3 0.497 4.457 3.960 0.001 0.000 0.282 238 G C -0.052 174.855 174.900 0.012 0.000 1.350 238 G CA -0.948 44.148 45.100 -0.007 0.000 1.039 238 G HN 0.655 nan 8.290 nan 0.000 0.509 239 L N -0.611 120.640 121.223 0.046 0.000 3.660 239 L HA -0.266 4.075 4.340 0.001 0.000 0.440 239 L C 1.673 178.544 176.870 0.002 0.000 1.262 239 L CA 0.558 55.426 54.840 0.048 0.000 0.837 239 L CB -1.836 40.254 42.059 0.052 0.000 1.689 239 L HN 1.762 nan 8.230 nan 0.000 0.890 240 G N -0.820 107.971 108.800 -0.015 0.000 2.258 240 G HA2 -0.392 3.568 3.960 0.001 0.000 0.233 240 G HA3 -0.392 3.568 3.960 0.001 0.000 0.233 240 G C 0.812 175.703 174.900 -0.016 0.000 1.006 240 G CA 0.658 45.743 45.100 -0.026 0.000 0.620 240 G HN 0.431 nan 8.290 nan 0.000 0.511 241 R N 1.593 122.086 120.500 -0.011 0.000 2.119 241 R HA -0.081 4.259 4.340 0.001 0.000 0.246 241 R C 2.529 178.840 176.300 0.018 0.000 1.146 241 R CA 3.093 59.187 56.100 -0.009 0.000 0.962 241 R CB -0.949 29.349 30.300 -0.002 0.000 0.863 241 R HN 0.867 nan 8.270 nan 0.000 0.442 242 T N -4.441 110.147 114.554 0.057 0.000 3.134 242 T HA 0.411 4.761 4.350 0.001 0.000 0.260 242 T C 1.059 175.894 174.700 0.224 0.000 1.027 242 T CA 0.238 62.418 62.100 0.133 0.000 0.913 242 T CB 0.615 69.600 68.868 0.194 0.000 1.046 242 T HN 0.412 nan 8.240 nan 0.000 0.553 243 G N 1.047 109.911 108.800 0.106 0.000 2.259 243 G HA2 -0.145 3.815 3.960 0.001 0.000 0.217 243 G HA3 -0.145 3.815 3.960 0.001 0.000 0.217 243 G C -0.080 174.816 174.900 -0.007 0.000 1.001 243 G CA -0.264 44.892 45.100 0.094 0.000 0.627 243 G HN 0.592 nan 8.290 nan 0.000 0.501 244 K N -0.273 120.065 120.400 -0.105 0.000 2.352 244 K HA 0.704 5.025 4.320 0.001 0.000 0.240 244 K C 1.302 177.815 176.600 -0.145 0.000 1.017 244 K CA -0.920 55.243 56.287 -0.206 0.000 0.851 244 K CB 1.279 33.538 32.500 -0.402 0.000 1.261 244 K HN 0.034 nan 8.250 nan 0.000 0.451 245 L N 0.340 121.464 121.223 -0.166 0.000 2.083 245 L HA -0.018 4.322 4.340 0.001 0.000 0.209 245 L C 0.345 177.243 176.870 0.048 0.000 1.083 245 L CA 1.306 56.105 54.840 -0.068 0.000 0.752 245 L CB 0.033 41.986 42.059 -0.176 0.000 0.899 245 L HN 0.243 nan 8.230 nan 0.000 0.433 246 L N -2.056 119.150 121.223 -0.029 0.000 2.381 246 L HA 0.161 4.502 4.340 0.001 0.000 0.274 246 L C 0.860 177.648 176.870 -0.137 0.000 0.988 246 L CA -0.602 54.227 54.840 -0.019 0.000 0.824 246 L CB 2.239 44.328 42.059 0.049 0.000 1.263 246 L HN -0.036 nan 8.230 nan 0.000 0.410 247 C N 1.017 120.233 119.300 -0.139 0.000 2.403 247 C HA -0.182 4.278 4.460 0.001 0.000 0.279 247 C C 2.647 177.409 174.990 -0.378 0.000 1.269 247 C CA 1.909 60.809 59.018 -0.197 0.000 1.774 247 C CB -0.683 27.027 27.740 -0.049 0.000 1.993 247 C HN 1.004 nan 8.230 nan 0.000 0.496 248 T N -2.807 111.583 114.554 -0.273 0.000 2.929 248 T HA -0.258 4.092 4.350 0.001 0.000 0.271 248 T C 1.481 176.061 174.700 -0.201 0.000 1.085 248 T CA 1.958 63.906 62.100 -0.253 0.000 1.125 248 T CB -0.936 67.890 68.868 -0.069 0.000 0.874 248 T HN 0.815 nan 8.240 nan 0.000 0.494 249 H N 0.646 119.552 119.070 -0.274 0.000 2.543 249 H HA -0.059 4.497 4.556 0.001 0.000 0.286 249 H C 2.081 177.252 175.328 -0.262 0.000 1.037 249 H CA 1.220 57.133 56.048 -0.225 0.000 1.250 249 H CB -0.255 29.370 29.762 -0.229 0.000 1.373 249 H HN 0.452 nan 8.280 nan 0.000 0.580 250 H N -1.083 117.788 119.070 -0.331 0.000 2.428 250 H HA -0.090 4.466 4.556 0.001 0.000 0.296 250 H C 0.836 176.031 175.328 -0.221 0.000 1.062 250 H CA 1.387 57.222 56.048 -0.356 0.000 1.350 250 H CB -0.069 29.353 29.762 -0.567 0.000 1.403 250 H HN 0.631 nan 8.280 nan 0.000 0.533 251 Y N -0.798 119.563 120.300 0.102 0.000 2.457 251 Y HA 0.244 4.795 4.550 0.001 0.000 0.263 251 Y C 1.688 177.613 175.900 0.042 0.000 1.164 251 Y CA -0.061 58.096 58.100 0.095 0.000 1.274 251 Y CB 0.629 39.178 38.460 0.149 0.000 1.097 251 Y HN 0.144 nan 8.280 nan 0.000 0.523 252 G N 1.713 110.531 108.800 0.030 0.000 2.258 252 G HA2 -0.283 3.678 3.960 0.001 0.000 0.274 252 G HA3 -0.283 3.678 3.960 0.001 0.000 0.274 252 G C 0.006 174.939 174.900 0.054 0.000 1.021 252 G CA 0.476 45.553 45.100 -0.038 0.000 0.798 252 G HN 0.386 nan 8.290 nan 0.000 0.507 253 V N -3.730 116.265 119.914 0.136 0.000 2.881 253 V HA 0.919 5.040 4.120 0.001 0.000 0.316 253 V C 0.027 176.233 176.094 0.187 0.000 1.070 253 V CA -1.304 61.122 62.300 0.210 0.000 0.976 253 V CB 2.149 34.194 31.823 0.371 0.000 1.038 253 V HN 0.378 nan 8.190 nan 0.000 0.446 254 K N 3.089 123.604 120.400 0.192 0.000 2.483 254 K HA 0.627 4.947 4.320 0.001 0.000 0.256 254 K C -2.807 173.863 176.600 0.116 0.000 0.961 254 K CA -1.751 54.612 56.287 0.126 0.000 0.873 254 K CB 1.694 34.222 32.500 0.047 0.000 1.107 254 K HN 0.659 nan 8.250 nan 0.000 0.432 255 P HA 0.066 nan 4.420 nan 0.000 0.272 255 P C -0.212 177.024 177.300 -0.107 0.000 1.223 255 P CA -0.322 62.461 63.100 -0.527 0.000 0.784 255 P CB 0.716 31.849 31.700 -0.945 0.000 0.923 256 D N -0.300 120.030 120.400 -0.117 0.000 2.178 256 D HA -0.024 4.616 4.640 0.001 0.000 0.202 256 D C 0.322 176.590 176.300 -0.052 0.000 0.974 256 D CA 1.438 55.431 54.000 -0.013 0.000 0.841 256 D CB 0.218 40.963 40.800 -0.092 0.000 0.953 256 D HN 0.080 nan 8.370 nan 0.000 0.478 257 V N 1.808 121.579 119.914 -0.238 0.000 2.760 257 V HA 0.296 4.417 4.120 0.001 0.000 0.309 257 V C -0.423 175.414 176.094 -0.429 0.000 1.077 257 V CA -0.770 61.331 62.300 -0.332 0.000 0.910 257 V CB 3.054 34.724 31.823 -0.255 0.000 1.008 257 V HN -0.082 nan 8.190 nan 0.000 0.424 258 I N 5.045 125.291 120.570 -0.539 0.000 2.509 258 I HA 0.498 4.668 4.170 0.001 0.000 0.293 258 I C -0.496 175.381 176.117 -0.399 0.000 1.020 258 I CA -0.488 60.520 61.300 -0.487 0.000 1.088 258 I CB 2.031 39.670 38.000 -0.601 0.000 1.267 258 I HN 0.393 nan 8.210 nan 0.000 0.430 259 L N 6.492 127.528 121.223 -0.312 0.000 2.282 259 L HA 0.604 4.945 4.340 0.001 0.000 0.288 259 L C -0.465 176.268 176.870 -0.227 0.000 1.033 259 L CA -0.559 54.135 54.840 -0.243 0.000 0.807 259 L CB 1.568 43.516 42.059 -0.186 0.000 1.209 259 L HN 0.346 nan 8.230 nan 0.000 0.423 260 L N 2.073 123.166 121.223 -0.215 0.000 2.323 260 L HA 0.943 5.284 4.340 0.001 0.000 0.265 260 L C 0.323 177.132 176.870 -0.103 0.000 1.012 260 L CA -0.436 54.294 54.840 -0.183 0.000 0.820 260 L CB 2.246 44.145 42.059 -0.266 0.000 1.334 260 L HN 0.784 nan 8.230 nan 0.000 0.427 261 G N -0.669 108.094 108.800 -0.062 0.000 2.510 261 G HA2 0.348 4.308 3.960 0.001 0.000 0.277 261 G HA3 0.348 4.308 3.960 0.001 0.000 0.277 261 G C -0.713 174.185 174.900 -0.003 0.000 1.223 261 G CA -0.237 44.848 45.100 -0.025 0.000 0.887 261 G HN 0.393 nan 8.290 nan 0.000 0.485 262 K N -1.089 119.317 120.400 0.011 0.000 9.946 262 K HA -0.346 3.974 4.320 0.001 0.000 0.466 262 K C 2.236 178.848 176.600 0.020 0.000 0.475 262 K CA 2.899 59.198 56.287 0.020 0.000 1.661 262 K CB -2.012 30.503 32.500 0.025 0.000 0.801 262 K HN 1.528 nan 8.250 nan 0.000 1.159 263 A N 1.506 124.333 122.820 0.012 0.000 2.172 263 A HA 0.050 4.370 4.320 0.001 0.000 0.216 263 A C 2.379 179.976 177.584 0.021 0.000 1.154 263 A CA 1.512 53.555 52.037 0.009 0.000 0.701 263 A CB -0.452 18.547 19.000 -0.001 0.000 0.789 263 A HN 0.379 nan 8.150 nan 0.000 0.465 264 L N 0.109 121.348 121.223 0.027 0.000 2.270 264 L HA -0.233 4.107 4.340 0.001 0.000 0.217 264 L C 2.378 179.267 176.870 0.033 0.000 1.107 264 L CA 1.730 56.591 54.840 0.035 0.000 0.772 264 L CB -0.182 41.894 42.059 0.027 0.000 0.902 264 L HN 0.666 nan 8.230 nan 0.000 0.439 265 S N -2.400 113.330 115.700 0.050 0.000 2.666 265 S HA 0.213 4.683 4.470 0.001 0.000 0.239 265 S C 1.298 175.964 174.600 0.109 0.000 1.031 265 S CA 0.254 58.501 58.200 0.078 0.000 1.015 265 S CB 0.910 64.197 63.200 0.144 0.000 0.981 265 S HN 0.410 nan 8.310 nan 0.000 0.547 266 G N 1.334 110.179 108.800 0.074 0.000 2.321 266 G HA2 0.039 4.000 3.960 0.001 0.000 0.287 266 G HA3 0.039 4.000 3.960 0.001 0.000 0.287 266 G C 1.219 176.240 174.900 0.202 0.000 1.018 266 G CA 0.499 45.663 45.100 0.108 0.000 0.855 266 G HN 1.907 nan 8.290 nan 0.000 0.507 267 G N -2.003 106.866 108.800 0.115 0.000 2.184 267 G HA2 -0.328 3.632 3.960 0.001 0.000 0.264 267 G HA3 -0.328 3.632 3.960 0.001 0.000 0.264 267 G C 0.596 175.508 174.900 0.020 0.000 0.975 267 G CA 1.264 46.384 45.100 0.034 0.000 0.642 267 G HN 1.075 nan 8.290 nan 0.000 0.536 268 H N -1.753 117.356 119.070 0.065 0.000 2.539 268 H HA 0.507 5.063 4.556 0.001 0.000 0.267 268 H C 0.191 175.629 175.328 0.183 0.000 0.982 268 H CA 1.257 57.366 56.048 0.101 0.000 1.146 268 H CB 0.236 30.056 29.762 0.097 0.000 1.382 268 H HN 0.588 nan 8.280 nan 0.000 0.577 269 Y N -0.981 119.371 120.300 0.086 0.000 2.522 269 Y HA 0.239 4.789 4.550 0.001 0.000 0.326 269 Y C -2.910 173.001 175.900 0.019 0.000 1.198 269 Y CA -2.572 55.555 58.100 0.044 0.000 1.112 269 Y CB 1.592 40.087 38.460 0.058 0.000 1.342 269 Y HN -0.158 nan 8.280 nan 0.000 0.460 270 P HA 0.412 nan 4.420 nan 0.000 0.275 270 P C -1.073 176.330 177.300 0.171 0.000 1.276 270 P CA 0.677 63.777 63.100 0.001 0.000 0.782 270 P CB 0.176 31.795 31.700 -0.134 0.000 0.851 271 I N 1.878 122.530 120.570 0.137 0.000 2.686 271 I HA 0.526 4.697 4.170 0.001 0.000 0.295 271 I C 0.059 176.206 176.117 0.050 0.000 1.114 271 I CA -0.635 60.736 61.300 0.119 0.000 1.038 271 I CB 2.500 40.568 38.000 0.113 0.000 1.238 271 I HN 0.281 nan 8.210 nan 0.000 0.420 272 S N 3.652 119.368 115.700 0.027 0.000 2.651 272 S HA 0.993 5.464 4.470 0.001 0.000 0.279 272 S C -1.093 173.487 174.600 -0.034 0.000 1.148 272 S CA -0.690 57.502 58.200 -0.013 0.000 0.837 272 S CB 2.613 65.802 63.200 -0.018 0.000 1.138 272 S HN 1.060 nan 8.310 nan 0.000 0.478 273 A N 0.506 123.280 122.820 -0.077 0.000 2.589 273 A HA 0.756 5.076 4.320 0.001 0.000 0.296 273 A C -1.527 175.965 177.584 -0.153 0.000 1.062 273 A CA -0.754 51.222 52.037 -0.102 0.000 0.686 273 A CB 0.936 19.869 19.000 -0.111 0.000 1.282 273 A HN 0.864 nan 8.150 nan 0.000 0.404 274 I N 1.575 122.056 120.570 -0.149 0.000 2.404 274 I HA 0.443 4.613 4.170 0.001 0.000 0.293 274 I C -0.926 175.055 176.117 -0.227 0.000 0.992 274 I CA -0.519 60.665 61.300 -0.194 0.000 1.149 274 I CB 1.697 39.611 38.000 -0.143 0.000 1.315 274 I HN 0.518 nan 8.210 nan 0.000 0.446 275 L N 6.197 127.204 121.223 -0.361 0.000 2.329 275 L HA 0.918 5.258 4.340 0.001 0.000 0.279 275 L C -0.195 176.378 176.870 -0.494 0.000 1.014 275 L CA -0.263 54.318 54.840 -0.431 0.000 0.814 275 L CB 1.817 43.472 42.059 -0.674 0.000 1.257 275 L HN 0.746 nan 8.230 nan 0.000 0.424 276 A N 2.196 124.885 122.820 -0.219 0.000 2.601 276 A HA 0.603 4.923 4.320 0.001 0.000 0.291 276 A C -1.477 176.195 177.584 0.147 0.000 1.075 276 A CA -0.832 51.179 52.037 -0.043 0.000 0.671 276 A CB 1.298 20.248 19.000 -0.083 0.000 1.277 276 A HN 0.566 nan 8.150 nan 0.000 0.417 277 N N 0.324 119.131 118.700 0.179 0.000 2.408 277 N HA 0.191 4.931 4.740 0.001 0.000 0.260 277 N C 0.079 175.643 175.510 0.089 0.000 1.242 277 N CA -0.386 52.741 53.050 0.129 0.000 0.959 277 N CB 0.646 39.191 38.487 0.097 0.000 1.201 277 N HN 0.629 nan 8.380 nan 0.000 0.511 278 D N 0.381 120.829 120.400 0.080 0.000 2.133 278 D HA -0.183 4.457 4.640 0.001 0.000 0.195 278 D C 1.180 177.540 176.300 0.100 0.000 0.997 278 D CA 1.251 55.298 54.000 0.078 0.000 0.840 278 D CB -0.171 40.669 40.800 0.066 0.000 0.947 278 D HN 0.632 nan 8.370 nan 0.000 0.452 279 D N 0.656 121.125 120.400 0.115 0.000 2.218 279 D HA -0.133 4.507 4.640 0.001 0.000 0.204 279 D C 2.093 178.543 176.300 0.250 0.000 0.976 279 D CA 1.435 55.537 54.000 0.170 0.000 0.853 279 D CB -0.476 40.435 40.800 0.185 0.000 0.939 279 D HN 0.364 nan 8.370 nan 0.000 0.481 280 V N -2.201 117.813 119.914 0.167 0.000 2.492 280 V HA 0.068 4.188 4.120 0.001 0.000 0.241 280 V C 2.630 178.807 176.094 0.139 0.000 1.041 280 V CA 0.729 63.124 62.300 0.158 0.000 1.057 280 V CB -0.653 31.116 31.823 -0.089 0.000 0.711 280 V HN -0.020 nan 8.190 nan 0.000 0.468 281 M N 0.745 120.396 119.600 0.085 0.000 2.159 281 M HA 0.090 4.570 4.480 0.001 0.000 0.263 281 M C 1.783 178.133 176.300 0.083 0.000 1.063 281 M CA 1.869 57.209 55.300 0.066 0.000 1.110 281 M CB -0.768 31.858 32.600 0.044 0.000 1.374 281 M HN 0.340 nan 8.290 nan 0.000 0.411 282 L N -0.836 120.443 121.223 0.094 0.000 2.633 282 L HA -0.086 4.254 4.340 0.001 0.000 0.235 282 L C 1.751 178.679 176.870 0.096 0.000 1.163 282 L CA -0.208 54.683 54.840 0.085 0.000 0.859 282 L CB -0.567 41.539 42.059 0.079 0.000 0.973 282 L HN 0.129 nan 8.230 nan 0.000 0.451 283 V N -0.092 119.896 119.914 0.122 0.000 2.667 283 V HA -0.127 3.993 4.120 0.001 0.000 0.252 283 V C 1.300 177.462 176.094 0.113 0.000 1.065 283 V CA 0.736 63.115 62.300 0.131 0.000 1.083 283 V CB -0.171 31.767 31.823 0.191 0.000 0.692 283 V HN 0.254 nan 8.190 nan 0.000 0.468 284 L N 1.998 123.283 121.223 0.103 0.000 2.313 284 L HA 0.268 4.608 4.340 0.001 0.000 0.282 284 L C 0.147 177.071 176.870 0.088 0.000 1.092 284 L CA -0.063 54.837 54.840 0.100 0.000 0.831 284 L CB 0.415 42.527 42.059 0.089 0.000 1.159 284 L HN 0.111 nan 8.230 nan 0.000 0.442 285 K N 3.906 124.366 120.400 0.099 0.000 2.110 285 K HA 0.382 4.702 4.320 0.001 0.000 0.263 285 K C -2.112 174.549 176.600 0.101 0.000 0.975 285 K CA -2.155 54.183 56.287 0.084 0.000 0.895 285 K CB 0.769 33.313 32.500 0.072 0.000 1.060 285 K HN 0.209 nan 8.250 nan 0.000 0.448 286 P HA 0.043 nan 4.420 nan 0.000 0.248 286 P C 0.042 177.400 177.300 0.096 0.000 1.550 286 P CA 0.161 63.295 63.100 0.057 0.000 1.252 286 P CB -0.209 31.510 31.700 0.032 0.000 1.869 287 G N 1.141 110.063 108.800 0.203 0.000 2.532 287 G HA2 0.292 4.252 3.960 0.001 0.000 0.291 287 G HA3 0.292 4.252 3.960 0.001 0.000 0.291 287 G C -0.692 174.343 174.900 0.225 0.000 1.349 287 G CA -0.374 44.829 45.100 0.173 0.000 1.038 287 G HN 0.240 nan 8.290 nan 0.000 0.518 288 E N -0.349 119.897 120.200 0.077 0.000 2.044 288 E HA 0.391 4.742 4.350 0.001 0.000 0.282 288 E C -0.755 175.841 176.600 -0.008 0.000 1.031 288 E CA -0.257 56.177 56.400 0.057 0.000 0.824 288 E CB 0.007 29.706 29.700 -0.002 0.000 1.076 288 E HN 0.451 nan 8.360 nan 0.000 0.395 289 H N 1.256 120.306 119.070 -0.033 0.000 2.595 289 H HA 0.578 5.134 4.556 0.001 0.000 0.346 289 H C 0.304 175.614 175.328 -0.029 0.000 1.181 289 H CA -0.388 55.645 56.048 -0.025 0.000 1.242 289 H CB 1.755 31.500 29.762 -0.028 0.000 1.652 289 H HN 0.580 nan 8.280 nan 0.000 0.548 290 G N 0.544 109.398 108.800 0.091 0.000 2.364 290 G HA2 0.297 4.257 3.960 0.001 0.000 0.267 290 G HA3 0.297 4.257 3.960 0.001 0.000 0.267 290 G C -0.271 174.656 174.900 0.046 0.000 1.233 290 G CA -0.429 44.699 45.100 0.047 0.000 0.885 290 G HN 0.784 nan 8.290 nan 0.000 0.490 291 S N 1.892 117.600 115.700 0.013 0.000 2.817 291 S HA 0.117 4.588 4.470 0.001 0.000 0.333 291 S C 0.437 175.043 174.600 0.011 0.000 1.227 291 S CA 0.218 58.410 58.200 -0.014 0.000 1.027 291 S CB 0.085 63.267 63.200 -0.029 0.000 0.732 291 S HN 0.732 nan 8.310 nan 0.000 0.499 292 T N 2.133 116.676 114.554 -0.018 0.000 2.916 292 T HA 0.458 4.809 4.350 0.001 0.000 0.292 292 T C -0.168 174.522 174.700 -0.017 0.000 1.055 292 T CA -0.602 61.518 62.100 0.034 0.000 1.009 292 T CB 0.961 69.852 68.868 0.038 0.000 1.118 292 T HN 0.576 nan 8.240 nan 0.000 0.497 293 Y N 0.790 121.112 120.300 0.037 0.000 2.523 293 Y HA 0.318 4.868 4.550 0.001 0.000 0.279 293 Y C 1.971 177.916 175.900 0.075 0.000 1.139 293 Y CA -0.121 58.023 58.100 0.075 0.000 1.296 293 Y CB 0.006 38.530 38.460 0.107 0.000 1.045 293 Y HN 0.843 nan 8.280 nan 0.000 0.538 294 G N -0.198 108.699 108.800 0.162 0.000 2.313 294 G HA2 0.344 4.304 3.960 0.001 0.000 0.250 294 G HA3 0.344 4.304 3.960 0.001 0.000 0.250 294 G C 1.058 175.985 174.900 0.044 0.000 1.281 294 G CA 0.339 45.499 45.100 0.100 0.000 0.917 294 G HN 0.592 nan 8.290 nan 0.000 0.501 295 G N 1.733 110.558 108.800 0.043 0.000 2.148 295 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 295 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 295 G C 0.469 175.371 174.900 0.004 0.000 0.981 295 G CA 0.408 45.514 45.100 0.010 0.000 0.670 295 G HN 1.443 nan 8.290 nan 0.000 0.528 296 N N 0.137 118.850 118.700 0.023 0.000 2.453 296 N HA 0.474 5.214 4.740 0.001 0.000 0.253 296 N C -0.824 174.664 175.510 -0.037 0.000 1.252 296 N CA -0.860 52.191 53.050 0.002 0.000 0.917 296 N CB 0.841 39.360 38.487 0.053 0.000 1.117 296 N HN 0.062 nan 8.380 nan 0.000 0.442 297 P HA -0.173 nan 4.420 nan 0.000 0.216 297 P C 1.353 178.597 177.300 -0.094 0.000 1.150 297 P CA 0.666 63.742 63.100 -0.040 0.000 0.837 297 P CB 0.078 31.770 31.700 -0.013 0.000 0.786 298 L N -0.130 121.013 121.223 -0.133 0.000 2.027 298 L HA -0.005 4.335 4.340 0.001 0.000 0.206 298 L C 2.347 178.975 176.870 -0.404 0.000 1.074 298 L CA 2.015 56.721 54.840 -0.222 0.000 0.745 298 L CB -1.670 40.276 42.059 -0.189 0.000 0.898 298 L HN -0.108 nan 8.230 nan 0.000 0.433 299 A N -0.320 122.140 122.820 -0.599 0.000 1.908 299 A HA -0.189 4.131 4.320 0.001 0.000 0.218 299 A C 2.461 179.912 177.584 -0.222 0.000 1.181 299 A CA 2.116 53.836 52.037 -0.528 0.000 0.627 299 A CB -1.257 17.545 19.000 -0.330 0.000 0.818 299 A HN 0.595 nan 8.150 nan 0.000 0.445 300 A N -0.307 122.424 122.820 -0.149 0.000 1.908 300 A HA 0.128 4.449 4.320 0.001 0.000 0.218 300 A C 2.508 180.030 177.584 -0.103 0.000 1.181 300 A CA 2.272 54.258 52.037 -0.086 0.000 0.627 300 A CB -0.986 17.985 19.000 -0.049 0.000 0.818 300 A HN 1.087 nan 8.150 nan 0.000 0.445 301 A N -0.269 122.479 122.820 -0.120 0.000 1.897 301 A HA 0.006 4.326 4.320 0.001 0.000 0.215 301 A C 2.109 179.607 177.584 -0.142 0.000 1.181 301 A CA 1.342 53.306 52.037 -0.122 0.000 0.620 301 A CB -0.570 18.369 19.000 -0.103 0.000 0.821 301 A HN 0.473 nan 8.150 nan 0.000 0.443 302 I N -0.641 119.839 120.570 -0.151 0.000 2.208 302 I HA -0.325 3.845 4.170 0.001 0.000 0.245 302 I C 2.729 178.771 176.117 -0.124 0.000 1.097 302 I CA 1.352 62.569 61.300 -0.139 0.000 1.363 302 I CB -0.400 37.528 38.000 -0.119 0.000 1.051 302 I HN 0.590 nan 8.210 nan 0.000 0.413 303 C N 0.400 119.636 119.300 -0.107 0.000 2.436 303 C HA -0.118 4.342 4.460 0.001 0.000 0.277 303 C C 2.898 177.811 174.990 -0.128 0.000 1.241 303 C CA 0.946 59.921 59.018 -0.072 0.000 1.721 303 C CB -0.736 26.986 27.740 -0.030 0.000 2.043 303 C HN 0.358 nan 8.230 nan 0.000 0.472 304 V N 1.037 120.821 119.914 -0.217 0.000 2.252 304 V HA -0.209 3.911 4.120 0.001 0.000 0.249 304 V C 2.612 178.453 176.094 -0.422 0.000 1.056 304 V CA 2.617 64.627 62.300 -0.484 0.000 1.022 304 V CB -1.001 30.516 31.823 -0.509 0.000 0.641 304 V HN 0.635 nan 8.190 nan 0.000 0.445 305 E N 0.596 120.632 120.200 -0.274 0.000 2.077 305 E HA -0.166 4.184 4.350 0.001 0.000 0.193 305 E C 2.122 178.600 176.600 -0.204 0.000 0.989 305 E CA 1.615 57.881 56.400 -0.223 0.000 0.800 305 E CB -0.553 29.037 29.700 -0.183 0.000 0.746 305 E HN 0.517 nan 8.360 nan 0.000 0.452 306 A N 0.509 123.223 122.820 -0.175 0.000 1.940 306 A HA -0.143 4.177 4.320 0.001 0.000 0.219 306 A C 2.300 179.819 177.584 -0.108 0.000 1.176 306 A CA 1.456 53.406 52.037 -0.146 0.000 0.631 306 A CB -0.649 18.302 19.000 -0.083 0.000 0.814 306 A HN 0.350 nan 8.150 nan 0.000 0.446 307 L N -1.112 120.072 121.223 -0.065 0.000 2.109 307 L HA -0.137 4.203 4.340 0.001 0.000 0.207 307 L C 2.545 179.415 176.870 -0.000 0.000 1.086 307 L CA 1.395 56.247 54.840 0.020 0.000 0.760 307 L CB -0.547 41.626 42.059 0.189 0.000 0.910 307 L HN 0.398 nan 8.230 nan 0.000 0.437 308 K N -0.101 120.258 120.400 -0.069 0.000 2.032 308 K HA -0.172 4.148 4.320 0.001 0.000 0.209 308 K C 2.058 178.611 176.600 -0.078 0.000 1.048 308 K CA 1.305 57.559 56.287 -0.056 0.000 0.927 308 K CB -0.245 32.184 32.500 -0.119 0.000 0.712 308 K HN 0.083 nan 8.250 nan 0.000 0.441 309 V N 1.587 121.415 119.914 -0.144 0.000 2.295 309 V HA -0.250 3.870 4.120 0.001 0.000 0.246 309 V C 2.227 178.243 176.094 -0.129 0.000 1.049 309 V CA 1.514 63.696 62.300 -0.196 0.000 1.024 309 V CB -0.352 31.201 31.823 -0.450 0.000 0.648 309 V HN 0.273 nan 8.190 nan 0.000 0.447 310 L N -0.565 120.593 121.223 -0.108 0.000 2.043 310 L HA -0.204 4.136 4.340 0.001 0.000 0.212 310 L C 2.076 178.916 176.870 -0.050 0.000 1.075 310 L CA 2.094 56.894 54.840 -0.066 0.000 0.752 310 L CB -0.294 41.738 42.059 -0.045 0.000 0.891 310 L HN 0.236 nan 8.230 nan 0.000 0.432 311 I N -1.242 119.301 120.570 -0.045 0.000 2.296 311 I HA -0.178 3.992 4.170 0.001 0.000 0.242 311 I C 1.972 178.068 176.117 -0.035 0.000 1.087 311 I CA 0.639 61.913 61.300 -0.045 0.000 1.393 311 I CB -0.417 37.558 38.000 -0.041 0.000 1.093 311 I HN 0.252 nan 8.210 nan 0.000 0.421 312 N N 1.109 119.792 118.700 -0.028 0.000 2.192 312 N HA -0.203 4.537 4.740 0.001 0.000 0.188 312 N C 1.302 176.806 175.510 -0.010 0.000 1.013 312 N CA 1.323 54.362 53.050 -0.018 0.000 0.863 312 N CB -0.251 38.228 38.487 -0.014 0.000 0.990 312 N HN 0.462 nan 8.380 nan 0.000 0.430 313 E N 0.494 120.689 120.200 -0.009 0.000 2.465 313 E HA 0.076 4.427 4.350 0.001 0.000 0.191 313 E C -0.229 176.368 176.600 -0.005 0.000 1.053 313 E CA -0.118 56.286 56.400 0.007 0.000 0.869 313 E CB 0.268 29.987 29.700 0.032 0.000 0.977 313 E HN 0.096 nan 8.360 nan 0.000 0.483 314 K N 0.174 120.563 120.400 -0.018 0.000 3.069 314 K HA -0.222 4.098 4.320 0.001 0.000 0.267 314 K C 0.803 177.388 176.600 -0.024 0.000 1.082 314 K CA 0.394 56.667 56.287 -0.024 0.000 0.782 314 K CB -2.052 30.438 32.500 -0.017 0.000 1.230 314 K HN 0.335 nan 8.250 nan 0.000 0.488 315 L N -1.075 120.132 121.223 -0.027 0.000 2.131 315 L HA -0.208 4.132 4.340 0.001 0.000 0.210 315 L C 2.497 179.347 176.870 -0.034 0.000 1.092 315 L CA 1.568 56.391 54.840 -0.030 0.000 0.759 315 L CB -0.414 41.626 42.059 -0.031 0.000 0.903 315 L HN 0.363 nan 8.230 nan 0.000 0.435 316 C N 0.017 119.294 119.300 -0.039 0.000 2.446 316 C HA -0.120 4.340 4.460 0.001 0.000 0.277 316 C C 2.628 177.603 174.990 -0.025 0.000 1.275 316 C CA 0.504 59.499 59.018 -0.040 0.000 1.727 316 C CB -0.630 27.072 27.740 -0.064 0.000 2.010 316 C HN 0.506 nan 8.230 nan 0.000 0.486 317 E N 1.302 121.486 120.200 -0.025 0.000 2.047 317 E HA -0.141 4.209 4.350 0.001 0.000 0.191 317 E C 1.905 178.502 176.600 -0.006 0.000 0.987 317 E CA 1.088 57.481 56.400 -0.012 0.000 0.799 317 E CB -0.543 29.148 29.700 -0.015 0.000 0.752 317 E HN 0.547 nan 8.360 nan 0.000 0.449 318 N N 0.250 118.942 118.700 -0.013 0.000 2.094 318 N HA -0.181 4.560 4.740 0.001 0.000 0.191 318 N C 1.516 177.014 175.510 -0.020 0.000 1.023 318 N CA 1.713 54.753 53.050 -0.016 0.000 0.857 318 N CB -0.296 38.176 38.487 -0.024 0.000 1.013 318 N HN 0.197 nan 8.380 nan 0.000 0.426 319 A N -0.373 122.433 122.820 -0.024 0.000 1.930 319 A HA -0.101 4.219 4.320 0.001 0.000 0.217 319 A C 1.996 179.586 177.584 0.009 0.000 1.175 319 A CA 1.704 53.726 52.037 -0.025 0.000 0.627 319 A CB -0.693 18.289 19.000 -0.030 0.000 0.815 319 A HN 0.375 nan 8.150 nan 0.000 0.443 320 D N -0.445 119.970 120.400 0.024 0.000 2.178 320 D HA -0.083 4.558 4.640 0.001 0.000 0.202 320 D C 1.977 178.301 176.300 0.040 0.000 0.974 320 D CA 1.206 55.237 54.000 0.051 0.000 0.841 320 D CB 0.003 40.841 40.800 0.063 0.000 0.953 320 D HN 0.494 nan 8.370 nan 0.000 0.478 321 K N -0.367 120.049 120.400 0.026 0.000 2.005 321 K HA 0.055 4.376 4.320 0.001 0.000 0.206 321 K C 2.266 178.886 176.600 0.033 0.000 1.044 321 K CA 0.561 56.864 56.287 0.027 0.000 0.942 321 K CB -0.130 32.380 32.500 0.018 0.000 0.727 321 K HN 0.165 nan 8.250 nan 0.000 0.439 322 L N 0.705 121.941 121.223 0.022 0.000 2.291 322 L HA -0.049 4.291 4.340 0.001 0.000 0.214 322 L C 2.440 179.355 176.870 0.075 0.000 1.120 322 L CA 0.845 55.703 54.840 0.030 0.000 0.799 322 L CB -0.890 41.157 42.059 -0.021 0.000 0.925 322 L HN 0.353 nan 8.230 nan 0.000 0.446 323 G N 0.369 109.207 108.800 0.064 0.000 2.524 323 G HA2 -0.268 3.693 3.960 0.001 0.000 0.215 323 G HA3 -0.268 3.693 3.960 0.001 0.000 0.215 323 G C 1.790 176.784 174.900 0.157 0.000 1.239 323 G CA 0.917 46.082 45.100 0.108 0.000 0.798 323 G HN 0.419 nan 8.290 nan 0.000 0.557 324 A N 1.628 124.504 122.820 0.093 0.000 1.883 324 A HA 0.032 4.352 4.320 0.001 0.000 0.217 324 A C 0.862 178.488 177.584 0.070 0.000 1.186 324 A CA 2.280 54.358 52.037 0.068 0.000 0.624 324 A CB -1.335 17.688 19.000 0.039 0.000 0.822 324 A HN 0.394 nan 8.150 nan 0.000 0.444 325 P HA -0.198 nan 4.420 nan 0.000 0.214 325 P C 1.539 178.899 177.300 0.101 0.000 1.163 325 P CA 1.330 64.477 63.100 0.078 0.000 0.889 325 P CB -0.229 31.523 31.700 0.086 0.000 0.790 326 F N 0.042 119.997 119.950 0.010 0.000 2.126 326 F HA -0.182 4.345 4.527 0.001 0.000 0.299 326 F C 2.035 177.844 175.800 0.016 0.000 1.096 326 F CA 1.286 59.294 58.000 0.014 0.000 1.255 326 F CB -1.071 37.939 39.000 0.017 0.000 0.997 326 F HN -0.240 nan 8.300 nan 0.000 0.479 327 L N 0.294 121.462 121.223 -0.092 0.000 2.056 327 L HA -0.165 4.175 4.340 0.001 0.000 0.207 327 L C 2.504 179.269 176.870 -0.175 0.000 1.078 327 L CA 1.852 56.571 54.840 -0.201 0.000 0.749 327 L CB -0.879 41.171 42.059 -0.015 0.000 0.901 327 L HN 0.279 nan 8.230 nan 0.000 0.433 328 Q N -0.316 119.432 119.800 -0.086 0.000 2.046 328 Q HA -0.229 4.112 4.340 0.001 0.000 0.200 328 Q C 2.087 178.037 176.000 -0.082 0.000 0.975 328 Q CA 1.940 57.706 55.803 -0.063 0.000 0.836 328 Q CB -0.475 28.249 28.738 -0.023 0.000 0.896 328 Q HN 0.521 nan 8.270 nan 0.000 0.428 329 N N -0.449 118.198 118.700 -0.088 0.000 2.149 329 N HA -0.154 4.586 4.740 0.001 0.000 0.188 329 N C 1.456 176.889 175.510 -0.129 0.000 1.019 329 N CA 1.047 54.050 53.050 -0.079 0.000 0.857 329 N CB -0.320 38.143 38.487 -0.040 0.000 0.997 329 N HN 0.336 nan 8.380 nan 0.000 0.426 330 L N 1.168 122.242 121.223 -0.248 0.000 2.072 330 L HA 0.016 4.356 4.340 0.001 0.000 0.205 330 L C 2.303 179.078 176.870 -0.159 0.000 1.079 330 L CA 1.631 56.310 54.840 -0.267 0.000 0.752 330 L CB -0.772 40.982 42.059 -0.508 0.000 0.906 330 L HN 0.146 nan 8.230 nan 0.000 0.436 331 K N -0.930 119.383 120.400 -0.144 0.000 2.103 331 K HA -0.210 4.110 4.320 0.001 0.000 0.207 331 K C 2.049 178.611 176.600 -0.063 0.000 1.048 331 K CA 1.417 57.649 56.287 -0.092 0.000 0.930 331 K CB -0.040 32.415 32.500 -0.075 0.000 0.716 331 K HN 0.274 nan 8.250 nan 0.000 0.444 332 E N 0.842 121.008 120.200 -0.058 0.000 2.028 332 E HA -0.178 4.172 4.350 0.001 0.000 0.191 332 E C 1.968 178.552 176.600 -0.027 0.000 0.988 332 E CA 1.352 57.731 56.400 -0.035 0.000 0.799 332 E CB -0.020 29.663 29.700 -0.029 0.000 0.755 332 E HN 0.466 nan 8.360 nan 0.000 0.447 333 Q N -0.291 119.490 119.800 -0.032 0.000 2.436 333 Q HA 0.003 4.344 4.340 0.001 0.000 0.209 333 Q C 1.622 177.620 176.000 -0.003 0.000 0.965 333 Q CA 0.422 56.217 55.803 -0.014 0.000 0.910 333 Q CB 0.232 28.963 28.738 -0.012 0.000 0.980 333 Q HN 0.228 nan 8.270 nan 0.000 0.491 334 L N 0.237 121.451 121.223 -0.015 0.000 2.808 334 L HA 0.097 4.437 4.340 0.001 0.000 0.246 334 L C 1.817 178.683 176.870 -0.007 0.000 1.153 334 L CA -0.086 54.752 54.840 -0.002 0.000 0.956 334 L CB 0.127 42.176 42.059 -0.015 0.000 1.270 334 L HN 0.113 nan 8.230 nan 0.000 0.528 335 K N -0.577 119.816 120.400 -0.011 0.000 2.211 335 K HA -0.157 4.163 4.320 0.001 0.000 0.204 335 K C 0.509 177.108 176.600 -0.001 0.000 1.047 335 K CA 1.549 57.830 56.287 -0.011 0.000 0.935 335 K CB -0.034 32.459 32.500 -0.011 0.000 0.728 335 K HN 0.199 nan 8.250 nan 0.000 0.452 336 D N 1.145 121.549 120.400 0.007 0.000 2.349 336 D HA -0.013 4.628 4.640 0.001 0.000 0.214 336 D C 0.072 176.386 176.300 0.022 0.000 1.063 336 D CA 0.208 54.216 54.000 0.013 0.000 0.847 336 D CB 0.491 41.299 40.800 0.013 0.000 0.933 336 D HN 0.201 nan 8.370 nan 0.000 0.513 337 S N 0.777 116.495 115.700 0.029 0.000 2.533 337 S HA 0.010 4.480 4.470 0.001 0.000 0.282 337 S C 1.212 175.842 174.600 0.050 0.000 1.304 337 S CA -0.235 57.996 58.200 0.051 0.000 1.063 337 S CB 1.543 64.785 63.200 0.070 0.000 0.881 337 S HN -0.021 nan 8.310 nan 0.000 0.493 338 K N 2.888 123.324 120.400 0.060 0.000 2.167 338 K HA -0.013 4.307 4.320 0.001 0.000 0.203 338 K C 1.753 178.401 176.600 0.080 0.000 1.052 338 K CA 1.418 57.739 56.287 0.056 0.000 0.956 338 K CB -0.166 32.363 32.500 0.048 0.000 0.735 338 K HN 0.726 nan 8.250 nan 0.000 0.451 339 V N -1.589 118.401 119.914 0.126 0.000 2.788 339 V HA 0.072 4.193 4.120 0.001 0.000 0.251 339 V C 0.907 177.142 176.094 0.234 0.000 1.068 339 V CA 0.026 62.441 62.300 0.192 0.000 1.090 339 V CB -0.022 31.942 31.823 0.236 0.000 0.710 339 V HN -0.170 nan 8.190 nan 0.000 0.467 340 V N 2.143 122.132 119.914 0.124 0.000 2.479 340 V HA 0.241 4.362 4.120 0.001 0.000 0.281 340 V C 1.567 177.618 176.094 -0.071 0.000 1.031 340 V CA 0.690 62.938 62.300 -0.088 0.000 1.038 340 V CB 0.673 32.424 31.823 -0.119 0.000 0.981 340 V HN 0.618 nan 8.190 nan 0.000 0.478 341 R N 3.976 124.408 120.500 -0.113 0.000 2.075 341 R HA 0.187 4.528 4.340 0.001 0.000 0.220 341 R C 0.663 176.917 176.300 -0.076 0.000 1.118 341 R CA 1.059 57.123 56.100 -0.060 0.000 0.986 341 R CB 0.350 30.631 30.300 -0.031 0.000 0.884 341 R HN 0.814 nan 8.270 nan 0.000 0.439 342 E N -0.798 119.329 120.200 -0.122 0.000 2.378 342 E HA 0.250 4.600 4.350 0.001 0.000 0.283 342 E C -1.765 174.761 176.600 -0.124 0.000 0.979 342 E CA -0.774 55.569 56.400 -0.094 0.000 0.795 342 E CB 2.035 31.704 29.700 -0.051 0.000 1.221 342 E HN -0.031 nan 8.360 nan 0.000 0.428 343 V N 3.934 123.790 119.914 -0.097 0.000 2.394 343 V HA 0.571 4.691 4.120 0.001 0.000 0.282 343 V C 0.092 176.159 176.094 -0.046 0.000 1.031 343 V CA -0.352 61.894 62.300 -0.090 0.000 0.881 343 V CB 1.255 33.016 31.823 -0.104 0.000 0.982 343 V HN 0.581 nan 8.190 nan 0.000 0.451 344 R N 2.339 122.827 120.500 -0.019 0.000 2.837 344 R HA 0.878 5.218 4.340 0.001 0.000 0.271 344 R C -0.104 176.219 176.300 0.039 0.000 0.993 344 R CA -0.509 55.600 56.100 0.014 0.000 0.931 344 R CB 2.513 32.829 30.300 0.027 0.000 1.206 344 R HN 0.982 nan 8.270 nan 0.000 0.474 345 G N 0.814 109.646 108.800 0.053 0.000 2.337 345 G HA2 0.252 4.213 3.960 0.001 0.000 0.298 345 G HA3 0.252 4.213 3.960 0.001 0.000 0.298 345 G C -1.952 172.989 174.900 0.068 0.000 1.335 345 G CA -0.796 44.347 45.100 0.072 0.000 0.875 345 G HN 0.446 nan 8.290 nan 0.000 0.579 346 K N -0.315 120.127 120.400 0.070 0.000 2.571 346 K HA 0.554 4.874 4.320 0.001 0.000 0.252 346 K C 0.768 177.399 176.600 0.051 0.000 0.956 346 K CA 0.692 57.004 56.287 0.042 0.000 0.822 346 K CB 1.252 33.775 32.500 0.038 0.000 1.286 346 K HN 2.476 nan 8.250 nan 0.000 0.439 347 G N 2.915 111.740 108.800 0.042 0.000 2.622 347 G HA2 -0.322 3.639 3.960 0.001 0.000 0.307 347 G HA3 -0.322 3.639 3.960 0.001 0.000 0.307 347 G C 0.176 175.107 174.900 0.052 0.000 1.226 347 G CA 0.354 45.486 45.100 0.054 0.000 0.997 347 G HN 0.551 nan 8.290 nan 0.000 0.551 348 L N 0.187 121.416 121.223 0.010 0.000 2.848 348 L HA 0.419 4.759 4.340 0.001 0.000 0.240 348 L C 0.402 177.252 176.870 -0.034 0.000 1.232 348 L CA -0.307 54.507 54.840 -0.043 0.000 1.031 348 L CB 0.376 42.354 42.059 -0.134 0.000 1.338 348 L HN 0.354 nan 8.230 nan 0.000 0.509 349 L N 0.689 121.927 121.223 0.024 0.000 2.314 349 L HA 0.413 4.753 4.340 0.001 0.000 0.275 349 L C -0.445 176.469 176.870 0.073 0.000 1.068 349 L CA -0.069 54.794 54.840 0.037 0.000 0.894 349 L CB 0.246 42.337 42.059 0.053 0.000 1.275 349 L HN 0.064 nan 8.230 nan 0.000 0.432 350 C N 2.923 122.276 119.300 0.088 0.000 2.848 350 C HA 1.020 5.481 4.460 0.001 0.000 0.317 350 C C 0.176 175.236 174.990 0.115 0.000 1.260 350 C CA -0.559 58.536 59.018 0.129 0.000 1.656 350 C CB 1.216 29.102 27.740 0.243 0.000 2.174 350 C HN 0.964 nan 8.230 nan 0.000 0.479 351 A N 0.768 123.645 122.820 0.094 0.000 2.612 351 A HA 0.867 5.187 4.320 0.001 0.000 0.293 351 A C -1.643 175.959 177.584 0.029 0.000 1.075 351 A CA -0.374 51.712 52.037 0.082 0.000 0.680 351 A CB 0.796 19.842 19.000 0.077 0.000 1.279 351 A HN 0.762 nan 8.150 nan 0.000 0.411 352 I N 1.261 121.838 120.570 0.012 0.000 2.389 352 I HA 0.349 4.520 4.170 0.001 0.000 0.288 352 I C 0.037 176.014 176.117 -0.233 0.000 0.999 352 I CA -0.284 60.915 61.300 -0.168 0.000 1.129 352 I CB 1.873 39.705 38.000 -0.279 0.000 1.288 352 I HN 0.858 nan 8.210 nan 0.000 0.444 353 E N 6.121 126.178 120.200 -0.238 0.000 2.227 353 E HA 0.431 4.781 4.350 0.001 0.000 0.282 353 E C -1.479 174.924 176.600 -0.329 0.000 1.015 353 E CA -0.412 55.901 56.400 -0.144 0.000 0.823 353 E CB 0.959 30.636 29.700 -0.039 0.000 1.081 353 E HN 0.314 nan 8.360 nan 0.000 0.396 354 F N 2.443 122.413 119.950 0.033 0.000 2.483 354 F HA 0.322 4.850 4.527 0.001 0.000 0.329 354 F C 0.471 176.278 175.800 0.012 0.000 1.064 354 F CA -1.013 56.994 58.000 0.013 0.000 0.986 354 F CB 1.288 40.277 39.000 -0.017 0.000 1.218 354 F HN 0.226 nan 8.300 nan 0.000 0.484 355 K N 2.753 123.270 120.400 0.195 0.000 2.237 355 K HA 0.035 4.356 4.320 0.001 0.000 0.283 355 K C 0.500 177.168 176.600 0.113 0.000 1.080 355 K CA -0.034 56.324 56.287 0.118 0.000 0.965 355 K CB -0.178 32.373 32.500 0.086 0.000 1.098 355 K HN 0.605 nan 8.250 nan 0.000 0.434 356 N N 1.588 120.348 118.700 0.098 0.000 2.573 356 N HA -0.165 4.575 4.740 0.001 0.000 0.187 356 N C 0.244 175.782 175.510 0.045 0.000 1.107 356 N CA 0.744 53.836 53.050 0.071 0.000 0.918 356 N CB 0.141 38.671 38.487 0.072 0.000 0.966 356 N HN 0.311 nan 8.380 nan 0.000 0.448 357 D N 0.248 120.675 120.400 0.044 0.000 2.317 357 D HA 0.084 4.724 4.640 0.001 0.000 0.211 357 D C 1.768 178.088 176.300 0.033 0.000 0.966 357 D CA 0.367 54.387 54.000 0.033 0.000 0.876 357 D CB 0.353 41.171 40.800 0.030 0.000 0.927 357 D HN 0.369 nan 8.370 nan 0.000 0.519 358 L N -0.382 120.866 121.223 0.040 0.000 2.500 358 L HA 0.156 4.497 4.340 0.001 0.000 0.219 358 L C 0.627 177.516 176.870 0.031 0.000 1.057 358 L CA 0.125 54.989 54.840 0.041 0.000 0.854 358 L CB 0.453 42.545 42.059 0.055 0.000 1.078 358 L HN -0.176 nan 8.230 nan 0.000 0.480 359 V N -3.611 116.304 119.914 0.002 0.000 3.001 359 V HA 0.447 4.567 4.120 0.001 0.000 0.314 359 V C -0.618 175.420 176.094 -0.094 0.000 1.099 359 V CA -0.963 61.292 62.300 -0.076 0.000 0.989 359 V CB 2.097 33.768 31.823 -0.253 0.000 1.040 359 V HN 0.097 nan 8.190 nan 0.000 0.434 360 N N 1.363 120.000 118.700 -0.106 0.000 2.419 360 N HA 0.266 5.006 4.740 0.001 0.000 0.264 360 N C 0.586 175.989 175.510 -0.178 0.000 1.031 360 N CA -0.174 52.837 53.050 -0.065 0.000 0.951 360 N CB 2.004 40.512 38.487 0.034 0.000 1.101 360 N HN 0.597 nan 8.380 nan 0.000 0.488 361 V N 4.543 124.389 119.914 -0.113 0.000 2.719 361 V HA -0.115 4.006 4.120 0.001 0.000 0.252 361 V C 2.059 178.115 176.094 -0.062 0.000 1.065 361 V CA 0.851 63.041 62.300 -0.183 0.000 1.086 361 V CB -0.655 31.151 31.823 -0.028 0.000 0.700 361 V HN 0.755 nan 8.190 nan 0.000 0.467 362 W N 1.616 122.854 121.300 -0.103 0.000 2.335 362 W HA -0.213 4.447 4.660 0.000 0.000 0.311 362 W C 1.937 178.414 176.519 -0.070 0.000 1.213 362 W CA 2.144 59.457 57.345 -0.053 0.000 1.274 362 W CB -0.196 29.252 29.460 -0.020 0.000 1.148 362 W HN 0.350 nan 8.180 nan 0.000 0.498 363 D N 0.596 121.018 120.400 0.035 0.000 2.144 363 D HA -0.178 4.462 4.640 0.001 0.000 0.199 363 D C 2.152 178.372 176.300 -0.132 0.000 0.984 363 D CA 1.733 55.735 54.000 0.003 0.000 0.834 363 D CB -0.643 40.261 40.800 0.174 0.000 0.955 363 D HN 0.278 nan 8.370 nan 0.000 0.465 364 I N 0.609 120.871 120.570 -0.513 0.000 2.163 364 I HA -0.310 3.860 4.170 0.001 0.000 0.243 364 I C 2.450 178.275 176.117 -0.486 0.000 1.085 364 I CA 0.794 61.640 61.300 -0.757 0.000 1.347 364 I CB -0.300 37.040 38.000 -1.100 0.000 1.044 364 I HN 0.078 nan 8.210 nan 0.000 0.408 365 C N 0.698 119.829 119.300 -0.281 0.000 2.429 365 C HA -0.125 4.335 4.460 0.001 0.000 0.277 365 C C 2.736 177.616 174.990 -0.184 0.000 1.262 365 C CA 0.505 59.463 59.018 -0.100 0.000 1.733 365 C CB -1.032 26.599 27.740 -0.181 0.000 2.010 365 C HN 0.460 nan 8.230 nan 0.000 0.483 366 L N 0.664 121.685 121.223 -0.337 0.000 2.131 366 L HA -0.163 4.177 4.340 0.001 0.000 0.210 366 L C 2.594 179.383 176.870 -0.135 0.000 1.092 366 L CA 1.369 56.048 54.840 -0.268 0.000 0.759 366 L CB -0.629 41.268 42.059 -0.271 0.000 0.903 366 L HN 0.269 nan 8.230 nan 0.000 0.435 367 K N 0.108 120.434 120.400 -0.122 0.000 2.062 367 K HA -0.108 4.213 4.320 0.001 0.000 0.205 367 K C 1.858 178.404 176.600 -0.091 0.000 1.051 367 K CA 1.282 57.484 56.287 -0.141 0.000 0.941 367 K CB -0.285 32.166 32.500 -0.082 0.000 0.719 367 K HN -0.060 nan 8.250 nan 0.000 0.440 368 F N 1.902 121.834 119.950 -0.030 0.000 2.065 368 F HA -0.242 4.285 4.527 0.001 0.000 0.298 368 F C 2.280 178.073 175.800 -0.011 0.000 1.112 368 F CA 1.554 59.537 58.000 -0.028 0.000 1.212 368 F CB -0.715 38.258 39.000 -0.046 0.000 0.975 368 F HN 0.085 nan 8.300 nan 0.000 0.476 369 K N 0.918 121.411 120.400 0.154 0.000 2.009 369 K HA -0.252 4.068 4.320 0.001 0.000 0.210 369 K C 2.097 178.811 176.600 0.190 0.000 1.049 369 K CA 1.907 58.255 56.287 0.102 0.000 0.929 369 K CB -0.599 31.861 32.500 -0.066 0.000 0.714 369 K HN 0.373 nan 8.250 nan 0.000 0.440 370 E N 0.336 120.581 120.200 0.075 0.000 2.130 370 E HA -0.183 4.167 4.350 0.001 0.000 0.196 370 E C 1.156 177.779 176.600 0.039 0.000 0.998 370 E CA 1.398 57.821 56.400 0.037 0.000 0.806 370 E CB -0.042 29.619 29.700 -0.065 0.000 0.738 370 E HN 0.457 nan 8.360 nan 0.000 0.459 371 N N -1.428 117.309 118.700 0.060 0.000 2.398 371 N HA 0.061 4.801 4.740 0.001 0.000 0.188 371 N C 0.449 176.022 175.510 0.105 0.000 1.122 371 N CA 0.280 53.368 53.050 0.063 0.000 0.866 371 N CB 0.843 39.374 38.487 0.073 0.000 0.970 371 N HN 0.246 nan 8.380 nan 0.000 0.462 372 G N 1.130 110.029 108.800 0.164 0.000 2.134 372 G HA2 -0.218 3.742 3.960 0.001 0.000 0.209 372 G HA3 -0.218 3.742 3.960 0.001 0.000 0.209 372 G C -0.401 174.678 174.900 0.300 0.000 0.993 372 G CA -0.342 44.858 45.100 0.167 0.000 0.669 372 G HN 0.268 nan 8.290 nan 0.000 0.519 373 L N 1.246 122.630 121.223 0.269 0.000 2.438 373 L HA 0.831 5.171 4.340 0.001 0.000 0.270 373 L C 0.047 176.974 176.870 0.094 0.000 0.972 373 L CA -1.491 53.438 54.840 0.149 0.000 0.831 373 L CB 1.430 43.404 42.059 -0.142 0.000 1.273 373 L HN 0.331 nan 8.230 nan 0.000 0.405 374 I N 1.558 122.167 120.570 0.065 0.000 2.412 374 I HA 0.822 4.993 4.170 0.001 0.000 0.296 374 I C -0.406 175.700 176.117 -0.019 0.000 0.987 374 I CA -0.059 61.222 61.300 -0.032 0.000 1.180 374 I CB 1.940 39.843 38.000 -0.162 0.000 1.340 374 I HN 0.671 nan 8.210 nan 0.000 0.455 375 T N 3.558 118.089 114.554 -0.038 0.000 2.653 375 T HA 0.598 4.948 4.350 0.001 0.000 0.306 375 T C -1.551 173.138 174.700 -0.018 0.000 1.426 375 T CA -0.714 61.368 62.100 -0.030 0.000 1.008 375 T CB 1.802 70.657 68.868 -0.020 0.000 1.692 375 T HN 0.877 nan 8.240 nan 0.000 0.483 376 R N 0.292 120.800 120.500 0.013 0.000 2.774 376 R HA 0.716 5.057 4.340 0.001 0.000 0.272 376 R C -1.200 175.170 176.300 0.116 0.000 1.000 376 R CA -0.370 55.764 56.100 0.058 0.000 0.906 376 R CB 1.956 32.304 30.300 0.079 0.000 1.227 376 R HN 0.799 nan 8.270 nan 0.000 0.468 377 S N 1.118 116.908 115.700 0.150 0.000 2.508 377 S HA 0.506 4.977 4.470 0.001 0.000 0.284 377 S C -0.503 174.179 174.600 0.137 0.000 1.192 377 S CA -0.813 57.484 58.200 0.163 0.000 1.070 377 S CB 1.775 65.081 63.200 0.177 0.000 1.004 377 S HN 0.390 nan 8.310 nan 0.000 0.493 378 V N 5.231 125.199 119.914 0.090 0.000 2.509 378 V HA 0.385 4.506 4.120 0.001 0.000 0.284 378 V C 0.310 176.394 176.094 -0.017 0.000 1.047 378 V CA 0.318 62.587 62.300 -0.052 0.000 0.952 378 V CB -0.175 31.563 31.823 -0.143 0.000 0.988 378 V HN 1.121 nan 8.190 nan 0.000 0.469 379 H N 3.896 123.020 119.070 0.090 0.000 1.452 379 H HA -0.178 4.378 4.556 0.001 0.000 0.090 379 H C 0.400 175.779 175.328 0.084 0.000 2.786 379 H CA 1.258 57.348 56.048 0.071 0.000 1.901 379 H CB -0.784 29.012 29.762 0.057 0.000 2.257 379 H HN 0.846 nan 8.280 nan 0.000 0.961 380 D N 0.965 121.506 120.400 0.235 0.000 2.349 380 D HA 0.100 4.740 4.640 0.001 0.000 0.214 380 D C 1.262 177.651 176.300 0.150 0.000 1.063 380 D CA 0.696 54.786 54.000 0.149 0.000 0.847 380 D CB 0.478 41.338 40.800 0.100 0.000 0.933 380 D HN 0.392 nan 8.370 nan 0.000 0.513 381 K N -0.393 120.119 120.400 0.186 0.000 2.443 381 K HA 0.140 4.460 4.320 0.001 0.000 0.200 381 K C 0.378 177.136 176.600 0.263 0.000 1.278 381 K CA 0.327 56.733 56.287 0.198 0.000 0.925 381 K CB 0.947 33.539 32.500 0.154 0.000 1.225 381 K HN -0.161 nan 8.250 nan 0.000 0.514 382 T N 1.843 116.535 114.554 0.230 0.000 2.823 382 T HA 0.411 4.761 4.350 0.001 0.000 0.279 382 T C -0.720 174.122 174.700 0.237 0.000 0.998 382 T CA -0.545 61.686 62.100 0.217 0.000 0.994 382 T CB 2.370 71.329 68.868 0.151 0.000 0.960 382 T HN -0.228 nan 8.240 nan 0.000 0.448 383 V N 3.487 123.574 119.914 0.289 0.000 2.435 383 V HA 0.509 4.630 4.120 0.001 0.000 0.290 383 V C 0.274 176.481 176.094 0.188 0.000 1.030 383 V CA -0.950 61.519 62.300 0.281 0.000 0.881 383 V CB 1.570 33.676 31.823 0.473 0.000 0.983 383 V HN 0.643 nan 8.190 nan 0.000 0.445 384 R N 4.426 125.009 120.500 0.139 0.000 2.438 384 R HA 0.491 4.831 4.340 0.001 0.000 0.287 384 R C -1.045 175.321 176.300 0.110 0.000 1.077 384 R CA 0.047 56.208 56.100 0.102 0.000 1.034 384 R CB 0.284 30.625 30.300 0.068 0.000 0.993 384 R HN 0.685 nan 8.270 nan 0.000 0.459 385 L N 4.917 126.219 121.223 0.133 0.000 2.417 385 L HA 0.372 4.712 4.340 0.001 0.000 0.259 385 L C -0.654 176.235 176.870 0.031 0.000 1.023 385 L CA -0.452 54.535 54.840 0.245 0.000 0.901 385 L CB 1.601 43.877 42.059 0.363 0.000 1.227 385 L HN 0.854 nan 8.230 nan 0.000 0.454 386 T N -0.594 113.855 114.554 -0.175 0.000 3.135 386 T HA 0.420 4.770 4.350 0.001 0.000 0.357 386 T C -2.824 171.566 174.700 -0.516 0.000 1.112 386 T CA -1.663 60.256 62.100 -0.301 0.000 1.290 386 T CB 1.489 70.267 68.868 -0.149 0.000 1.018 386 T HN 0.084 nan 8.240 nan 0.000 0.527 387 P HA 0.462 nan 4.420 nan 0.000 0.278 387 P C -2.816 174.221 177.300 -0.439 0.000 1.258 387 P CA -1.982 60.613 63.100 -0.842 0.000 0.811 387 P CB 0.127 31.095 31.700 -1.220 0.000 1.063 388 P HA 0.114 nan 4.420 nan 0.000 0.268 388 P C 0.927 178.112 177.300 -0.192 0.000 1.208 388 P CA 0.239 63.214 63.100 -0.207 0.000 0.777 388 P CB 0.237 31.847 31.700 -0.151 0.000 0.875 389 L N 1.386 122.527 121.223 -0.138 0.000 2.552 389 L HA -0.041 4.299 4.340 0.001 0.000 0.227 389 L C 1.715 178.534 176.870 -0.086 0.000 1.146 389 L CA 0.719 55.489 54.840 -0.116 0.000 0.858 389 L CB -0.811 41.198 42.059 -0.083 0.000 0.969 389 L HN 0.496 nan 8.230 nan 0.000 0.451 390 C N -1.627 117.631 119.300 -0.069 0.000 2.551 390 C HA 0.285 4.745 4.460 0.001 0.000 0.284 390 C C 1.213 176.169 174.990 -0.057 0.000 1.329 390 C CA -1.322 57.672 59.018 -0.039 0.000 1.683 390 C CB -1.865 25.874 27.740 -0.001 0.000 1.730 390 C HN 0.347 nan 8.230 nan 0.000 0.591 391 I N 3.358 123.869 120.570 -0.098 0.000 2.692 391 I HA 0.235 4.405 4.170 0.001 0.000 0.284 391 I C 0.989 177.066 176.117 -0.067 0.000 1.159 391 I CA 0.585 61.824 61.300 -0.102 0.000 1.423 391 I CB 1.215 39.112 38.000 -0.173 0.000 1.380 391 I HN 0.545 nan 8.210 nan 0.000 0.580 392 T N 2.802 117.338 114.554 -0.029 0.000 2.918 392 T HA 0.238 4.588 4.350 0.001 0.000 0.283 392 T C 0.895 175.589 174.700 -0.011 0.000 1.001 392 T CA -0.716 61.380 62.100 -0.007 0.000 1.041 392 T CB 1.587 70.471 68.868 0.027 0.000 1.028 392 T HN 0.745 nan 8.240 nan 0.000 0.511 393 K N 0.395 120.796 120.400 0.002 0.000 2.103 393 K HA -0.186 4.134 4.320 0.001 0.000 0.207 393 K C 1.833 178.450 176.600 0.028 0.000 1.048 393 K CA 1.831 58.125 56.287 0.013 0.000 0.930 393 K CB -0.159 32.356 32.500 0.026 0.000 0.716 393 K HN 0.731 nan 8.250 nan 0.000 0.444 394 E N 0.490 120.715 120.200 0.040 0.000 2.077 394 E HA -0.185 4.165 4.350 0.001 0.000 0.193 394 E C 2.058 178.699 176.600 0.067 0.000 0.989 394 E CA 1.323 57.758 56.400 0.058 0.000 0.800 394 E CB -0.063 29.678 29.700 0.069 0.000 0.746 394 E HN 0.376 nan 8.360 nan 0.000 0.452 395 Q N 0.089 119.932 119.800 0.070 0.000 2.084 395 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 395 Q C 2.179 178.118 176.000 -0.101 0.000 0.978 395 Q CA 0.942 56.789 55.803 0.074 0.000 0.844 395 Q CB -0.102 28.717 28.738 0.136 0.000 0.898 395 Q HN 0.294 nan 8.270 nan 0.000 0.426 396 L N 0.601 121.773 121.223 -0.085 0.000 2.201 396 L HA -0.193 4.148 4.340 0.001 0.000 0.212 396 L C 1.565 178.455 176.870 0.033 0.000 1.105 396 L CA 0.656 55.432 54.840 -0.106 0.000 0.775 396 L CB -0.225 41.746 42.059 -0.145 0.000 0.913 396 L HN 0.240 nan 8.230 nan 0.000 0.440 397 D N -0.191 120.235 120.400 0.044 0.000 2.097 397 D HA -0.224 4.416 4.640 0.001 0.000 0.197 397 D C 1.951 178.274 176.300 0.039 0.000 0.984 397 D CA 1.105 55.145 54.000 0.068 0.000 0.826 397 D CB 0.019 40.856 40.800 0.061 0.000 0.973 397 D HN 0.340 nan 8.370 nan 0.000 0.460 398 E N 0.041 120.249 120.200 0.014 0.000 2.085 398 E HA -0.174 4.177 4.350 0.001 0.000 0.194 398 E C 1.953 178.509 176.600 -0.074 0.000 0.994 398 E CA 1.058 57.465 56.400 0.012 0.000 0.801 398 E CB 0.040 29.796 29.700 0.094 0.000 0.743 398 E HN 0.186 nan 8.360 nan 0.000 0.453 399 C N 0.225 119.389 119.300 -0.226 0.000 2.440 399 C HA -0.070 4.390 4.460 0.001 0.000 0.278 399 C C 2.749 177.673 174.990 -0.110 0.000 1.295 399 C CA 1.204 60.017 59.018 -0.341 0.000 1.738 399 C CB -1.065 26.345 27.740 -0.550 0.000 1.987 399 C HN 0.563 nan 8.230 nan 0.000 0.492 400 T N 1.057 115.646 114.554 0.058 0.000 2.665 400 T HA -0.183 4.167 4.350 0.001 0.000 0.268 400 T C 1.682 176.412 174.700 0.049 0.000 1.035 400 T CA 1.504 63.664 62.100 0.099 0.000 1.151 400 T CB -0.319 68.622 68.868 0.122 0.000 0.862 400 T HN 0.621 nan 8.240 nan 0.000 0.438 401 E N 0.821 121.045 120.200 0.039 0.000 2.070 401 E HA -0.111 4.239 4.350 0.001 0.000 0.197 401 E C 2.309 178.943 176.600 0.058 0.000 1.004 401 E CA 1.047 57.475 56.400 0.046 0.000 0.805 401 E CB -0.429 29.297 29.700 0.043 0.000 0.744 401 E HN 0.527 nan 8.360 nan 0.000 0.451 402 I N 0.942 121.537 120.570 0.042 0.000 2.179 402 I HA -0.266 3.905 4.170 0.001 0.000 0.242 402 I C 2.565 178.780 176.117 0.163 0.000 1.088 402 I CA 1.011 62.356 61.300 0.074 0.000 1.357 402 I CB -0.316 37.698 38.000 0.025 0.000 1.051 402 I HN 0.037 nan 8.210 nan 0.000 0.409 403 I N 0.082 120.736 120.570 0.140 0.000 2.179 403 I HA -0.258 3.912 4.170 0.001 0.000 0.242 403 I C 2.547 178.823 176.117 0.264 0.000 1.088 403 I CA 1.219 62.703 61.300 0.306 0.000 1.357 403 I CB -0.414 37.673 38.000 0.144 0.000 1.051 403 I HN 0.021 nan 8.210 nan 0.000 0.409 404 V N 1.134 121.139 119.914 0.151 0.000 2.261 404 V HA -0.333 3.787 4.120 0.001 0.000 0.246 404 V C 2.554 178.727 176.094 0.131 0.000 1.047 404 V CA 2.168 64.542 62.300 0.123 0.000 1.015 404 V CB -0.772 31.096 31.823 0.075 0.000 0.642 404 V HN 0.446 nan 8.190 nan 0.000 0.446 405 K N -0.269 120.200 120.400 0.116 0.000 2.103 405 K HA -0.210 4.110 4.320 0.001 0.000 0.207 405 K C 2.093 178.767 176.600 0.123 0.000 1.048 405 K CA 2.061 58.409 56.287 0.102 0.000 0.930 405 K CB -0.266 32.278 32.500 0.073 0.000 0.716 405 K HN 0.539 nan 8.250 nan 0.000 0.444 406 T N 0.469 115.106 114.554 0.137 0.000 2.812 406 T HA -0.076 4.274 4.350 0.001 0.000 0.264 406 T C 1.867 176.711 174.700 0.241 0.000 1.042 406 T CA 1.286 63.442 62.100 0.093 0.000 1.140 406 T CB -0.055 68.773 68.868 -0.067 0.000 0.870 406 T HN 0.007 nan 8.240 nan 0.000 0.445 407 V N 1.656 121.717 119.914 0.246 0.000 2.427 407 V HA -0.113 4.007 4.120 0.001 0.000 0.248 407 V C 2.488 178.745 176.094 0.271 0.000 1.051 407 V CA 1.490 63.976 62.300 0.310 0.000 1.048 407 V CB -0.517 31.486 31.823 0.302 0.000 0.666 407 V HN 0.437 nan 8.190 nan 0.000 0.456 408 K N -0.163 120.353 120.400 0.194 0.000 2.103 408 K HA -0.246 4.074 4.320 0.001 0.000 0.207 408 K C 2.092 178.759 176.600 0.111 0.000 1.048 408 K CA 1.861 58.227 56.287 0.131 0.000 0.930 408 K CB -0.326 32.235 32.500 0.100 0.000 0.716 408 K HN 0.422 nan 8.250 nan 0.000 0.444 409 F N 0.347 120.275 119.950 -0.037 0.000 2.171 409 F HA -0.151 4.377 4.527 0.001 0.000 0.300 409 F C 1.300 176.938 175.800 -0.270 0.000 1.090 409 F CA 1.444 59.326 58.000 -0.196 0.000 1.293 409 F CB -0.091 38.707 39.000 -0.338 0.000 1.013 409 F HN -0.022 nan 8.300 nan 0.000 0.486 410 F N 0.298 120.243 119.950 -0.008 0.000 2.335 410 F HA -0.056 4.471 4.527 0.000 0.000 0.296 410 F C 2.257 177.991 175.800 -0.110 0.000 1.091 410 F CA 0.912 58.847 58.000 -0.108 0.000 1.399 410 F CB -0.687 38.299 39.000 -0.023 0.000 1.067 410 F HN -0.117 nan 8.300 nan 0.000 0.520 411 D N 0.544 121.012 120.400 0.113 0.000 2.087 411 D HA -0.183 4.458 4.640 0.001 0.000 0.192 411 D C 1.571 177.847 176.300 -0.041 0.000 0.993 411 D CA 1.601 55.630 54.000 0.047 0.000 0.828 411 D CB -0.532 40.306 40.800 0.063 0.000 0.968 411 D HN 0.165 nan 8.370 nan 0.000 0.448 412 D N 0.155 120.502 120.400 -0.089 0.000 2.384 412 D HA -0.069 4.571 4.640 0.001 0.000 0.222 412 D C 0.728 176.908 176.300 -0.201 0.000 0.976 412 D CA 0.599 54.523 54.000 -0.126 0.000 0.915 412 D CB -0.109 40.621 40.800 -0.117 0.000 0.896 412 D HN 0.238 nan 8.370 nan 0.000 0.523 413 N N -0.246 118.286 118.700 -0.279 0.000 2.241 413 N HA 0.094 4.835 4.740 0.001 0.000 0.238 413 N C 0.550 175.949 175.510 -0.185 0.000 1.244 413 N CA -0.163 52.695 53.050 -0.319 0.000 0.880 413 N CB 1.520 39.619 38.487 -0.646 0.000 1.179 413 N HN 0.145 nan 8.380 nan 0.000 0.513 414 L N 0.000 121.164 121.223 -0.098 0.000 2.949 414 L HA 0.000 4.340 4.340 0.001 0.000 0.249 414 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 414 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502