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 1w0x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 E N 0.284 120.456 120.200 -0.048 0.000 2.482 2 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 2 E C 0.089 176.622 176.600 -0.112 0.000 1.047 2 E CA 0.727 57.091 56.400 -0.061 0.000 0.869 2 E CB -0.173 29.492 29.700 -0.058 0.000 0.836 2 E HN 0.593 nan 8.360 nan 0.000 0.520 3 N N 0.096 118.685 118.700 -0.184 0.000 2.336 3 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 3 N C -0.738 174.332 175.510 -0.733 0.000 1.113 3 N CA 0.300 53.069 53.050 -0.470 0.000 0.858 3 N CB 0.283 38.369 38.487 -0.669 0.000 0.970 3 N HN 0.075 nan 8.380 nan 0.000 0.471 4 F N 0.506 120.396 119.950 -0.101 0.000 2.551 4 F HA 0.351 4.878 4.527 -0.000 0.000 0.316 4 F C 0.115 175.858 175.800 -0.095 0.000 1.089 4 F CA -0.968 56.976 58.000 -0.093 0.000 0.915 4 F CB 1.540 40.478 39.000 -0.104 0.000 1.186 4 F HN -0.323 nan 8.300 nan 0.000 0.456 5 Q N 2.546 122.408 119.800 0.103 0.000 2.465 5 Q HA 0.247 4.587 4.340 -0.000 0.000 0.237 5 Q C -0.814 175.206 176.000 0.033 0.000 1.051 5 Q CA -0.561 55.261 55.803 0.031 0.000 0.874 5 Q CB 0.947 29.689 28.738 0.008 0.000 1.207 5 Q HN 0.462 nan 8.270 nan 0.000 0.508 6 K N 1.902 122.295 120.400 -0.011 0.000 2.165 6 K HA -0.028 4.292 4.320 -0.000 0.000 0.270 6 K C 1.227 177.833 176.600 0.010 0.000 1.091 6 K CA -0.100 56.162 56.287 -0.042 0.000 1.019 6 K CB 0.244 32.604 32.500 -0.232 0.000 1.101 6 K HN 0.467 nan 8.250 nan 0.000 0.397 7 V N -0.284 119.648 119.914 0.030 0.000 3.217 7 V HA 0.052 4.172 4.120 -0.000 0.000 0.264 7 V C 0.431 176.558 176.094 0.055 0.000 1.135 7 V CA 0.826 63.141 62.300 0.024 0.000 1.142 7 V CB -0.547 31.268 31.823 -0.012 0.000 0.754 7 V HN 0.755 nan 8.190 nan 0.000 0.484 8 E N -0.735 119.537 120.200 0.119 0.000 2.381 8 E HA 0.293 4.643 4.350 -0.000 0.000 0.281 8 E C -1.507 175.230 176.600 0.230 0.000 1.151 8 E CA -0.708 55.775 56.400 0.137 0.000 0.904 8 E CB 1.472 31.217 29.700 0.075 0.000 1.234 8 E HN 0.257 nan 8.360 nan 0.000 0.427 9 K N 3.757 124.234 120.400 0.128 0.000 2.347 9 K HA 0.292 4.612 4.320 -0.000 0.000 0.262 9 K C 1.065 177.619 176.600 -0.077 0.000 1.052 9 K CA -0.192 56.029 56.287 -0.110 0.000 0.946 9 K CB 0.185 32.597 32.500 -0.146 0.000 1.220 9 K HN 0.500 nan 8.250 nan 0.000 0.450 10 I N 0.141 120.677 120.570 -0.056 0.000 3.291 10 I HA 0.230 4.400 4.170 -0.000 0.000 0.279 10 I C 0.662 176.753 176.117 -0.042 0.000 1.294 10 I CA 0.073 61.377 61.300 0.007 0.000 1.428 10 I CB 0.024 38.090 38.000 0.109 0.000 1.070 10 I HN 0.619 nan 8.210 nan 0.000 0.478 11 G N 0.918 109.649 108.800 -0.115 0.000 2.335 11 G HA2 0.404 4.364 3.960 -0.000 0.000 0.291 11 G HA3 0.404 4.364 3.960 -0.000 0.000 0.291 11 G C -1.748 173.062 174.900 -0.151 0.000 1.261 11 G CA -0.269 44.767 45.100 -0.108 0.000 0.871 11 G HN 0.372 nan 8.290 nan 0.000 0.491 12 E N -1.416 118.716 120.200 -0.113 0.000 2.472 12 E HA 0.512 4.862 4.350 -0.000 0.000 0.290 12 E C -0.417 176.129 176.600 -0.089 0.000 1.059 12 E CA -0.052 56.284 56.400 -0.107 0.000 0.861 12 E CB 1.015 30.653 29.700 -0.103 0.000 1.213 12 E HN 1.418 nan 8.360 nan 0.000 0.425 13 G N 0.541 109.291 108.800 -0.084 0.000 3.058 13 G HA2 0.306 4.266 3.960 -0.000 0.000 0.282 13 G HA3 0.306 4.266 3.960 -0.000 0.000 0.282 13 G C 0.464 175.273 174.900 -0.151 0.000 1.248 13 G CA 0.301 45.337 45.100 -0.108 0.000 0.822 13 G HN 0.428 nan 8.290 nan 0.000 0.579 14 T N -0.199 114.202 114.554 -0.255 0.000 2.737 14 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 14 T C 1.438 175.862 174.700 -0.461 0.000 1.040 14 T CA 1.750 63.599 62.100 -0.420 0.000 1.142 14 T CB -0.361 68.109 68.868 -0.663 0.000 0.861 14 T HN 0.385 nan 8.240 nan 0.000 0.456 15 Y N 1.297 121.577 120.300 -0.033 0.000 2.571 15 Y HA 0.474 5.024 4.550 -0.000 0.000 0.275 15 Y C 1.459 177.290 175.900 -0.115 0.000 1.179 15 Y CA -0.458 57.586 58.100 -0.095 0.000 1.242 15 Y CB 0.319 38.743 38.460 -0.060 0.000 1.126 15 Y HN 0.422 nan 8.280 nan 0.000 0.524 16 G N 0.050 108.857 108.800 0.011 0.000 2.371 16 G HA2 0.003 3.963 3.960 -0.000 0.000 0.663 16 G HA3 0.003 3.963 3.960 -0.000 0.000 0.663 16 G C -1.159 173.730 174.900 -0.019 0.000 1.311 16 G CA -0.837 44.260 45.100 -0.004 0.000 0.985 16 G HN 0.255 nan 8.290 nan 0.000 0.566 17 V N -1.630 118.271 119.914 -0.022 0.000 2.546 17 V HA 0.749 4.869 4.120 -0.000 0.000 0.284 17 V C 0.714 176.703 176.094 -0.175 0.000 1.050 17 V CA -0.856 61.358 62.300 -0.143 0.000 0.981 17 V CB 1.153 32.855 31.823 -0.202 0.000 0.990 17 V HN 1.141 nan 8.190 nan 0.000 0.474 18 V N 5.213 124.963 119.914 -0.274 0.000 2.483 18 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 18 V C -0.708 175.169 176.094 -0.362 0.000 1.035 18 V CA -0.413 61.798 62.300 -0.148 0.000 0.896 18 V CB 1.222 33.016 31.823 -0.049 0.000 0.986 18 V HN 0.856 nan 8.190 nan 0.000 0.447 19 Y N 1.890 122.228 120.300 0.063 0.000 2.499 19 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 19 Y C 0.149 176.069 175.900 0.034 0.000 0.987 19 Y CA -0.931 57.194 58.100 0.041 0.000 1.044 19 Y CB 1.920 40.390 38.460 0.015 0.000 1.245 19 Y HN 0.467 nan 8.280 nan 0.000 0.461 20 K N 2.274 122.774 120.400 0.166 0.000 2.276 20 K HA 0.791 5.111 4.320 -0.000 0.000 0.285 20 K C -1.143 175.460 176.600 0.005 0.000 1.062 20 K CA -0.166 56.119 56.287 -0.004 0.000 0.918 20 K CB 0.383 32.812 32.500 -0.119 0.000 1.055 20 K HN 0.818 nan 8.250 nan 0.000 0.477 21 A N 4.756 127.564 122.820 -0.019 0.000 2.515 21 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 21 A C -1.145 176.485 177.584 0.076 0.000 1.094 21 A CA -0.979 51.082 52.037 0.039 0.000 0.718 21 A CB 1.314 20.335 19.000 0.036 0.000 1.307 21 A HN 0.803 nan 8.150 nan 0.000 0.408 22 R N 1.634 122.204 120.500 0.115 0.000 2.445 22 R HA 0.286 4.626 4.340 -0.000 0.000 0.308 22 R C -0.751 175.629 176.300 0.133 0.000 0.961 22 R CA -0.891 55.265 56.100 0.093 0.000 0.862 22 R CB 1.411 31.723 30.300 0.020 0.000 1.144 22 R HN 0.749 nan 8.270 nan 0.000 0.447 23 N N 3.191 121.950 118.700 0.099 0.000 2.406 23 N HA -0.035 4.705 4.740 -0.000 0.000 0.265 23 N C 0.500 175.910 175.510 -0.166 0.000 1.203 23 N CA 0.392 53.370 53.050 -0.121 0.000 0.945 23 N CB 0.738 39.192 38.487 -0.055 0.000 1.165 23 N HN 0.512 nan 8.380 nan 0.000 0.485 24 K N 2.450 122.707 120.400 -0.239 0.000 2.242 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 24 K C 1.069 177.588 176.600 -0.134 0.000 1.045 24 K CA 1.450 57.640 56.287 -0.163 0.000 0.930 24 K CB 0.175 32.566 32.500 -0.181 0.000 0.726 24 K HN 0.460 nan 8.250 nan 0.000 0.462 25 L N -0.864 120.262 121.223 -0.162 0.000 2.265 25 L HA -0.052 4.288 4.340 -0.000 0.000 0.195 25 L C 2.532 179.355 176.870 -0.077 0.000 1.083 25 L CA 1.359 56.131 54.840 -0.114 0.000 0.798 25 L CB -0.886 41.098 42.059 -0.126 0.000 0.989 25 L HN 0.131 nan 8.230 nan 0.000 0.472 26 T N -2.974 111.536 114.554 -0.073 0.000 3.085 26 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 26 T C 1.650 176.338 174.700 -0.020 0.000 1.127 26 T CA 0.591 62.670 62.100 -0.035 0.000 1.103 26 T CB -0.193 68.666 68.868 -0.016 0.000 0.921 26 T HN 0.471 nan 8.240 nan 0.000 0.510 27 G N 0.983 109.766 108.800 -0.029 0.000 2.189 27 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 27 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 27 G C -0.048 174.856 174.900 0.007 0.000 0.975 27 G CA 0.439 45.531 45.100 -0.014 0.000 0.644 27 G HN 0.858 nan 8.290 nan 0.000 0.537 28 E N 0.533 120.747 120.200 0.024 0.000 2.383 28 E HA 0.485 4.835 4.350 -0.000 0.000 0.264 28 E C 0.798 177.434 176.600 0.059 0.000 1.050 28 E CA 0.067 56.496 56.400 0.048 0.000 0.896 28 E CB 1.214 30.953 29.700 0.066 0.000 0.982 28 E HN 1.079 nan 8.360 nan 0.000 0.424 29 V N 2.679 122.616 119.914 0.039 0.000 2.439 29 V HA 0.711 4.831 4.120 -0.000 0.000 0.282 29 V C -0.194 175.927 176.094 0.045 0.000 1.039 29 V CA -0.648 61.637 62.300 -0.025 0.000 0.913 29 V CB 1.180 32.898 31.823 -0.174 0.000 0.983 29 V HN 0.466 nan 8.190 nan 0.000 0.460 30 V N 3.799 123.746 119.914 0.055 0.000 3.160 30 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 30 V C 0.123 176.312 176.094 0.158 0.000 1.181 30 V CA -0.135 62.256 62.300 0.151 0.000 1.047 30 V CB 2.525 34.436 31.823 0.146 0.000 1.068 30 V HN 1.476 nan 8.190 nan 0.000 0.441 31 A N 3.555 126.534 122.820 0.264 0.000 2.253 31 A HA 0.733 5.053 4.320 -0.000 0.000 0.316 31 A C -1.021 176.691 177.584 0.213 0.000 1.327 31 A CA -0.284 51.923 52.037 0.284 0.000 0.917 31 A CB 0.580 19.779 19.000 0.331 0.000 1.162 31 A HN 0.838 nan 8.150 nan 0.000 0.535 32 L N 2.452 123.751 121.223 0.127 0.000 2.275 32 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 32 L C 0.113 177.119 176.870 0.227 0.000 1.046 32 L CA 0.067 54.943 54.840 0.060 0.000 0.805 32 L CB 1.098 43.074 42.059 -0.138 0.000 1.193 32 L HN 0.629 nan 8.230 nan 0.000 0.426 33 K N 4.781 125.334 120.400 0.255 0.000 2.394 33 K HA 0.370 4.690 4.320 -0.000 0.000 0.260 33 K C -0.880 175.860 176.600 0.233 0.000 0.967 33 K CA -0.617 55.828 56.287 0.263 0.000 0.855 33 K CB 0.835 33.528 32.500 0.322 0.000 1.101 33 K HN 0.524 nan 8.250 nan 0.000 0.433 34 K N 4.743 125.282 120.400 0.232 0.000 2.316 34 K HA 0.238 4.558 4.320 -0.000 0.000 0.289 34 K C -0.001 176.552 176.600 -0.079 0.000 1.070 34 K CA -0.517 55.801 56.287 0.052 0.000 0.928 34 K CB 0.639 33.266 32.500 0.212 0.000 1.039 34 K HN 0.379 nan 8.250 nan 0.000 0.480 35 I N 3.040 123.471 120.570 -0.232 0.000 2.519 35 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 35 I C 1.170 177.138 176.117 -0.248 0.000 1.047 35 I CA 0.205 61.355 61.300 -0.251 0.000 1.381 35 I CB 0.752 38.527 38.000 -0.375 0.000 1.417 35 I HN 0.691 nan 8.210 nan 0.000 0.540 45 P HA 0.002 nan 4.420 nan 0.000 0.255 45 P C 1.253 178.555 177.300 0.004 0.000 1.151 45 P CA 1.155 64.264 63.100 0.014 0.000 0.767 45 P CB 0.789 32.506 31.700 0.028 0.000 0.736 46 S N 2.341 118.051 115.700 0.018 0.000 2.400 46 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 46 S C 1.641 176.245 174.600 0.006 0.000 1.025 46 S CA 1.711 59.923 58.200 0.020 0.000 0.993 46 S CB -1.390 61.827 63.200 0.028 0.000 0.808 46 S HN 0.630 nan 8.310 nan 0.000 0.478 47 T N 0.528 115.084 114.554 0.004 0.000 2.812 47 T HA 0.245 4.595 4.350 -0.000 0.000 0.264 47 T C 2.081 176.767 174.700 -0.023 0.000 1.042 47 T CA 0.881 62.977 62.100 -0.007 0.000 1.140 47 T CB -0.899 67.967 68.868 -0.003 0.000 0.870 47 T HN 0.550 nan 8.240 nan 0.000 0.445 48 A N 1.735 124.552 122.820 -0.006 0.000 1.883 48 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 48 A C 2.285 179.854 177.584 -0.025 0.000 1.186 48 A CA 1.577 53.617 52.037 0.006 0.000 0.624 48 A CB -0.980 18.098 19.000 0.130 0.000 0.822 48 A HN 0.434 nan 8.150 nan 0.000 0.444 49 I N -0.282 120.269 120.570 -0.033 0.000 2.208 49 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 49 I C 2.616 178.718 176.117 -0.026 0.000 1.097 49 I CA 1.773 63.047 61.300 -0.043 0.000 1.363 49 I CB -0.379 37.598 38.000 -0.038 0.000 1.051 49 I HN 0.257 nan 8.210 nan 0.000 0.413 50 R N -0.114 120.373 120.500 -0.023 0.000 2.115 50 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 50 R C 2.108 178.385 176.300 -0.039 0.000 1.100 50 R CA 0.828 56.915 56.100 -0.021 0.000 0.980 50 R CB -0.248 30.045 30.300 -0.012 0.000 0.875 50 R HN 0.310 nan 8.270 nan 0.000 0.445 51 E N 0.666 120.827 120.200 -0.065 0.000 2.072 51 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 51 E C 2.003 178.545 176.600 -0.096 0.000 0.985 51 E CA 0.847 57.191 56.400 -0.093 0.000 0.801 51 E CB -0.067 29.540 29.700 -0.156 0.000 0.750 51 E HN 0.211 nan 8.360 nan 0.000 0.452 52 I N 1.454 121.965 120.570 -0.098 0.000 2.179 52 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 52 I C 2.228 178.320 176.117 -0.041 0.000 1.088 52 I CA 1.084 62.343 61.300 -0.069 0.000 1.357 52 I CB -1.415 36.565 38.000 -0.034 0.000 1.051 52 I HN -0.049 nan 8.210 nan 0.000 0.409 53 S N 0.987 116.669 115.700 -0.030 0.000 2.400 53 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 53 S C 2.103 176.690 174.600 -0.022 0.000 1.025 53 S CA 1.125 59.314 58.200 -0.019 0.000 0.993 53 S CB -0.381 62.814 63.200 -0.008 0.000 0.808 53 S HN 0.394 nan 8.310 nan 0.000 0.478 54 L N 0.871 122.077 121.223 -0.029 0.000 2.056 54 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 54 L C 2.220 179.069 176.870 -0.035 0.000 1.078 54 L CA 1.027 55.848 54.840 -0.032 0.000 0.749 54 L CB -0.654 41.385 42.059 -0.034 0.000 0.901 54 L HN 0.289 nan 8.230 nan 0.000 0.433 55 L N 0.019 121.225 121.223 -0.029 0.000 2.131 55 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 55 L C 2.646 179.517 176.870 0.002 0.000 1.092 55 L CA 1.238 56.075 54.840 -0.005 0.000 0.759 55 L CB -0.541 41.526 42.059 0.013 0.000 0.903 55 L HN 0.285 nan 8.230 nan 0.000 0.435 56 K N 0.754 121.145 120.400 -0.016 0.000 2.209 56 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 56 K C 1.536 178.130 176.600 -0.010 0.000 1.048 56 K CA 1.424 57.698 56.287 -0.021 0.000 0.940 56 K CB 0.161 32.644 32.500 -0.030 0.000 0.729 56 K HN 0.237 nan 8.250 nan 0.000 0.451 57 E N -0.030 120.162 120.200 -0.013 0.000 2.479 57 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 57 E C -0.794 175.799 176.600 -0.010 0.000 1.049 57 E CA -0.073 56.320 56.400 -0.012 0.000 0.870 57 E CB 0.409 30.099 29.700 -0.016 0.000 0.944 57 E HN 0.064 nan 8.360 nan 0.000 0.492 58 L N 1.899 123.119 121.223 -0.005 0.000 2.270 58 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 58 L C -0.884 176.055 176.870 0.114 0.000 1.059 58 L CA 0.154 55.016 54.840 0.037 0.000 0.839 58 L CB 0.328 42.367 42.059 -0.034 0.000 1.221 58 L HN -0.058 nan 8.230 nan 0.000 0.431 59 N N 2.798 121.551 118.700 0.088 0.000 2.370 59 N HA 0.610 5.350 4.740 -0.000 0.000 0.303 59 N C -1.417 173.905 175.510 -0.314 0.000 1.103 59 N CA -0.857 52.162 53.050 -0.053 0.000 0.848 59 N CB 1.413 39.871 38.487 -0.047 0.000 1.235 59 N HN 0.546 nan 8.380 nan 0.000 0.496 60 H N 0.243 119.035 119.070 -0.463 0.000 3.094 60 H HA 0.207 4.763 4.556 -0.000 0.000 0.335 60 H C -2.431 172.695 175.328 -0.335 0.000 1.254 60 H CA -1.156 54.506 56.048 -0.643 0.000 1.240 60 H CB 1.721 30.805 29.762 -1.129 0.000 1.936 60 H HN 0.306 nan 8.280 nan 0.000 0.536 61 P HA -0.026 nan 4.420 nan 0.000 0.221 61 P C -0.222 176.990 177.300 -0.147 0.000 1.145 61 P CA 1.278 64.173 63.100 -0.341 0.000 0.795 61 P CB 0.218 31.677 31.700 -0.402 0.000 0.775 62 N N -1.289 117.430 118.700 0.032 0.000 2.238 62 N HA 0.221 4.961 4.740 -0.000 0.000 0.222 62 N C -0.270 175.274 175.510 0.056 0.000 1.133 62 N CA -0.030 53.068 53.050 0.079 0.000 0.854 62 N CB 0.324 38.879 38.487 0.113 0.000 1.041 62 N HN 0.111 nan 8.380 nan 0.000 0.510 63 I N 0.838 121.430 120.570 0.036 0.000 2.466 63 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 63 I C -0.274 175.860 176.117 0.027 0.000 1.026 63 I CA -1.124 60.191 61.300 0.025 0.000 1.078 63 I CB 2.283 40.279 38.000 -0.006 0.000 1.249 63 I HN -0.241 nan 8.210 nan 0.000 0.429 64 V N 6.679 126.614 119.914 0.035 0.000 2.452 64 V HA -0.066 4.054 4.120 -0.000 0.000 0.286 64 V C 0.783 176.977 176.094 0.167 0.000 0.995 64 V CA 0.166 62.491 62.300 0.042 0.000 1.116 64 V CB 0.109 31.903 31.823 -0.049 0.000 0.954 64 V HN 0.655 nan 8.190 nan 0.000 0.473 65 K N 4.652 125.139 120.400 0.144 0.000 2.447 65 K HA 0.131 4.451 4.320 -0.000 0.000 0.281 65 K C -0.362 176.386 176.600 0.246 0.000 1.031 65 K CA -0.635 55.746 56.287 0.157 0.000 1.019 65 K CB 0.463 33.005 32.500 0.071 0.000 0.918 65 K HN 0.518 nan 8.250 nan 0.000 0.476 66 L N 6.770 128.077 121.223 0.139 0.000 2.295 66 L HA 0.104 4.444 4.340 -0.000 0.000 0.288 66 L C 0.178 176.972 176.870 -0.127 0.000 1.079 66 L CA -0.015 54.724 54.840 -0.169 0.000 0.830 66 L CB 0.554 42.491 42.059 -0.205 0.000 1.200 66 L HN 0.749 nan 8.230 nan 0.000 0.438 67 L N 3.233 124.380 121.223 -0.126 0.000 2.023 67 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 67 L C 0.579 177.414 176.870 -0.058 0.000 1.073 67 L CA 1.139 55.950 54.840 -0.049 0.000 0.745 67 L CB -0.704 41.357 42.059 0.004 0.000 0.900 67 L HN 0.627 nan 8.230 nan 0.000 0.435 68 D N -2.137 118.205 120.400 -0.097 0.000 2.661 68 D HA 0.449 5.089 4.640 -0.000 0.000 0.228 68 D C -1.243 175.014 176.300 -0.072 0.000 1.210 68 D CA -0.264 53.708 54.000 -0.047 0.000 0.826 68 D CB 3.330 44.147 40.800 0.029 0.000 1.542 68 D HN -0.359 nan 8.370 nan 0.000 0.447 69 V N 2.014 121.919 119.914 -0.016 0.000 2.407 69 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 69 V C 0.041 176.186 176.094 0.084 0.000 1.018 69 V CA -0.609 61.697 62.300 0.011 0.000 0.842 69 V CB 1.388 33.213 31.823 0.004 0.000 0.996 69 V HN 0.376 nan 8.190 nan 0.000 0.426 70 I N 4.750 125.405 120.570 0.142 0.000 2.388 70 I HA 0.323 4.493 4.170 -0.000 0.000 0.281 70 I C -0.366 175.922 176.117 0.284 0.000 1.046 70 I CA -0.487 60.935 61.300 0.204 0.000 1.187 70 I CB 0.662 38.800 38.000 0.229 0.000 1.351 70 I HN 0.599 nan 8.210 nan 0.000 0.472 71 H N 5.030 124.162 119.070 0.103 0.000 2.746 71 H HA 0.395 4.951 4.556 -0.000 0.000 0.269 71 H C -0.776 174.604 175.328 0.087 0.000 1.248 71 H CA -0.114 55.983 56.048 0.082 0.000 1.258 71 H CB 0.639 30.430 29.762 0.049 0.000 1.441 71 H HN 0.480 nan 8.280 nan 0.000 0.508 72 T N 3.157 117.818 114.554 0.178 0.000 2.876 72 T HA 0.277 4.627 4.350 -0.000 0.000 0.289 72 T C -0.205 174.541 174.700 0.076 0.000 1.014 72 T CA -0.572 61.566 62.100 0.063 0.000 0.986 72 T CB 0.651 69.585 68.868 0.111 0.000 1.021 72 T HN 0.683 nan 8.240 nan 0.000 0.458 73 E N 2.958 123.159 120.200 0.001 0.000 2.328 73 E HA -0.206 4.144 4.350 -0.000 0.000 0.233 73 E C 0.083 176.709 176.600 0.044 0.000 1.219 73 E CA 0.844 57.256 56.400 0.020 0.000 0.717 73 E CB -1.672 28.060 29.700 0.053 0.000 1.210 73 E HN 0.712 nan 8.360 nan 0.000 0.381 74 N N -0.404 118.308 118.700 0.019 0.000 2.725 74 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 74 N C -0.737 174.870 175.510 0.162 0.000 1.031 74 N CA 1.694 54.828 53.050 0.141 0.000 0.720 74 N CB -0.430 38.111 38.487 0.090 0.000 0.930 74 N HN 0.421 nan 8.380 nan 0.000 0.543 75 K N 0.182 120.703 120.400 0.202 0.000 2.477 75 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 75 K C -0.453 176.190 176.600 0.073 0.000 0.952 75 K CA -0.618 55.703 56.287 0.057 0.000 0.826 75 K CB 2.286 34.829 32.500 0.072 0.000 1.331 75 K HN -0.032 nan 8.250 nan 0.000 0.437 76 L N 2.813 123.901 121.223 -0.225 0.000 2.356 76 L HA 0.506 4.846 4.340 -0.000 0.000 0.277 76 L C -1.596 175.019 176.870 -0.425 0.000 0.996 76 L CA -0.826 53.899 54.840 -0.192 0.000 0.822 76 L CB 1.060 42.999 42.059 -0.200 0.000 1.256 76 L HN 0.606 nan 8.230 nan 0.000 0.413 77 Y N 3.863 124.177 120.300 0.023 0.000 2.425 77 Y HA 0.545 5.095 4.550 -0.000 0.000 0.344 77 Y C -0.405 175.480 175.900 -0.025 0.000 0.969 77 Y CA -0.681 57.421 58.100 0.003 0.000 1.052 77 Y CB 2.053 40.505 38.460 -0.013 0.000 1.215 77 Y HN 0.285 nan 8.280 nan 0.000 0.451 78 L N 4.013 125.298 121.223 0.103 0.000 2.322 78 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 78 L C -0.983 175.800 176.870 -0.144 0.000 1.014 78 L CA -1.186 53.605 54.840 -0.081 0.000 0.815 78 L CB 1.614 43.643 42.059 -0.050 0.000 1.247 78 L HN 0.334 nan 8.230 nan 0.000 0.421 79 V N 3.449 123.191 119.914 -0.285 0.000 2.347 79 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 79 V C -0.375 175.545 176.094 -0.289 0.000 1.021 79 V CA -0.336 61.850 62.300 -0.189 0.000 0.847 79 V CB 1.049 32.817 31.823 -0.091 0.000 0.990 79 V HN 0.401 nan 8.190 nan 0.000 0.444 80 F N 1.961 121.940 119.950 0.049 0.000 2.556 80 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 80 F C 0.772 176.618 175.800 0.077 0.000 1.059 80 F CA -1.047 56.987 58.000 0.058 0.000 0.953 80 F CB 1.384 40.417 39.000 0.055 0.000 1.227 80 F HN 0.619 nan 8.300 nan 0.000 0.478 81 E N 0.739 121.107 120.200 0.280 0.000 2.398 81 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 81 E C -1.270 175.449 176.600 0.200 0.000 1.046 81 E CA -0.356 56.158 56.400 0.190 0.000 0.908 81 E CB 0.737 30.503 29.700 0.110 0.000 0.963 81 E HN 0.436 nan 8.360 nan 0.000 0.431 82 F N 2.736 122.709 119.950 0.038 0.000 2.404 82 F HA 0.407 4.934 4.527 -0.000 0.000 0.345 82 F C -1.202 174.538 175.800 -0.100 0.000 1.110 82 F CA -0.847 57.153 58.000 -0.000 0.000 1.130 82 F CB 0.704 39.724 39.000 0.032 0.000 1.129 82 F HN 0.399 nan 8.300 nan 0.000 0.500 83 L N 5.635 126.282 121.223 -0.961 0.000 2.342 83 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 83 L C 0.475 176.633 176.870 -1.188 0.000 1.008 83 L CA -0.456 53.831 54.840 -0.921 0.000 0.818 83 L CB 1.913 43.636 42.059 -0.561 0.000 1.296 83 L HN 0.703 nan 8.230 nan 0.000 0.427 84 H N -0.705 118.079 119.070 -0.476 0.000 2.524 84 H HA 0.151 4.707 4.556 -0.000 0.000 0.282 84 H C 0.181 175.387 175.328 -0.203 0.000 1.016 84 H CA 0.183 56.053 56.048 -0.296 0.000 1.270 84 H CB 0.125 29.838 29.762 -0.082 0.000 1.394 84 H HN 0.497 nan 8.280 nan 0.000 0.568 85 Q N 0.654 120.358 119.800 -0.159 0.000 2.534 85 Q HA 0.216 4.556 4.340 -0.000 0.000 0.290 85 Q C -1.851 174.066 176.000 -0.138 0.000 0.991 85 Q CA -1.043 54.703 55.803 -0.094 0.000 0.783 85 Q CB 2.147 30.858 28.738 -0.045 0.000 1.470 85 Q HN 0.368 nan 8.270 nan 0.000 0.406 86 D N 0.620 120.975 120.400 -0.075 0.000 2.269 86 D HA 0.224 4.864 4.640 -0.000 0.000 0.244 86 D C 0.439 176.736 176.300 -0.005 0.000 0.992 86 D CA -0.730 53.224 54.000 -0.077 0.000 0.894 86 D CB 1.143 41.900 40.800 -0.072 0.000 1.248 86 D HN 0.459 nan 8.370 nan 0.000 0.468 87 L N 1.314 122.525 121.223 -0.019 0.000 2.042 87 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 87 L C 2.099 179.040 176.870 0.119 0.000 1.076 87 L CA 1.980 56.865 54.840 0.074 0.000 0.749 87 L CB -0.882 41.177 42.059 0.000 0.000 0.893 87 L HN 0.677 nan 8.230 nan 0.000 0.432 88 K N 0.246 120.675 120.400 0.048 0.000 2.020 88 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 88 K C 2.280 178.923 176.600 0.072 0.000 1.050 88 K CA 2.272 58.588 56.287 0.048 0.000 0.929 88 K CB -0.465 32.042 32.500 0.011 0.000 0.714 88 K HN 0.335 nan 8.250 nan 0.000 0.443 89 K N -0.699 119.749 120.400 0.081 0.000 2.057 89 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 89 K C 2.190 178.886 176.600 0.159 0.000 1.049 89 K CA 1.638 57.983 56.287 0.097 0.000 0.931 89 K CB -0.368 32.186 32.500 0.089 0.000 0.714 89 K HN 0.298 nan 8.250 nan 0.000 0.440 90 F N 1.173 121.141 119.950 0.029 0.000 2.171 90 F HA -0.188 4.339 4.527 0.000 0.000 0.300 90 F C 2.137 177.977 175.800 0.067 0.000 1.090 90 F CA 1.268 59.300 58.000 0.054 0.000 1.293 90 F CB 0.046 39.087 39.000 0.068 0.000 1.013 90 F HN 0.011 nan 8.300 nan 0.000 0.486 91 M N -0.106 119.469 119.600 -0.041 0.000 2.175 91 M HA -0.207 4.273 4.480 -0.000 0.000 0.264 91 M C 1.524 177.760 176.300 -0.106 0.000 1.063 91 M CA 1.467 56.685 55.300 -0.137 0.000 1.119 91 M CB -0.534 32.062 32.600 -0.006 0.000 1.377 91 M HN 0.027 nan 8.290 nan 0.000 0.415 92 D N 0.668 121.051 120.400 -0.029 0.000 2.178 92 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 92 D C 1.891 178.174 176.300 -0.027 0.000 0.980 92 D CA 1.427 55.420 54.000 -0.011 0.000 0.842 92 D CB -0.053 40.759 40.800 0.021 0.000 0.948 92 D HN 0.347 nan 8.370 nan 0.000 0.472 93 A N 0.049 122.843 122.820 -0.043 0.000 1.970 93 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 93 A C 2.261 179.788 177.584 -0.095 0.000 1.170 93 A CA 0.988 53.007 52.037 -0.030 0.000 0.645 93 A CB -0.043 18.982 19.000 0.042 0.000 0.816 93 A HN 0.112 nan 8.150 nan 0.000 0.447 94 S N -0.084 115.485 115.700 -0.218 0.000 2.558 94 S HA 0.261 4.731 4.470 -0.000 0.000 0.217 94 S C 1.915 176.437 174.600 -0.130 0.000 0.975 94 S CA 0.447 58.512 58.200 -0.224 0.000 0.912 94 S CB -0.036 62.914 63.200 -0.415 0.000 0.776 94 S HN 0.733 nan 8.310 nan 0.000 0.526 95 A N 1.428 124.191 122.820 -0.095 0.000 2.148 95 A HA -0.107 4.213 4.320 -0.000 0.000 0.222 95 A C 1.613 179.168 177.584 -0.047 0.000 1.161 95 A CA 1.288 53.289 52.037 -0.060 0.000 0.662 95 A CB -0.552 18.426 19.000 -0.038 0.000 0.799 95 A HN 0.482 nan 8.150 nan 0.000 0.466 96 L N -1.357 119.839 121.223 -0.045 0.000 2.529 96 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 96 L C 1.754 178.603 176.870 -0.036 0.000 1.113 96 L CA 1.481 56.300 54.840 -0.034 0.000 0.861 96 L CB -0.233 41.811 42.059 -0.025 0.000 1.012 96 L HN 0.432 nan 8.230 nan 0.000 0.461 97 T N -4.635 109.892 114.554 -0.045 0.000 3.046 97 T HA 0.553 4.903 4.350 -0.000 0.000 0.270 97 T C 0.896 175.569 174.700 -0.044 0.000 0.920 97 T CA 0.148 62.224 62.100 -0.040 0.000 0.874 97 T CB 0.389 69.235 68.868 -0.037 0.000 1.214 97 T HN 0.371 nan 8.240 nan 0.000 0.536 98 G N 1.790 110.554 108.800 -0.061 0.000 2.819 98 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.682 98 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.682 98 G C -0.592 174.267 174.900 -0.069 0.000 1.481 98 G CA -0.592 44.471 45.100 -0.061 0.000 0.904 98 G HN 0.665 nan 8.290 nan 0.000 0.563 99 I N 3.419 123.954 120.570 -0.059 0.000 2.352 99 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 99 I C -1.096 175.029 176.117 0.013 0.000 1.036 99 I CA -1.683 59.598 61.300 -0.031 0.000 1.336 99 I CB 1.228 39.245 38.000 0.028 0.000 1.407 99 I HN 0.394 nan 8.210 nan 0.000 0.497 100 P HA -0.103 nan 4.420 nan 0.000 0.266 100 P C 0.686 178.000 177.300 0.025 0.000 1.193 100 P CA -0.256 62.851 63.100 0.012 0.000 0.770 100 P CB 1.095 32.797 31.700 0.003 0.000 0.836 101 L N 4.758 126.002 121.223 0.035 0.000 2.043 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 101 L C -0.844 176.035 176.870 0.016 0.000 1.075 101 L CA 2.555 57.433 54.840 0.064 0.000 0.752 101 L CB -2.300 39.801 42.059 0.071 0.000 0.891 101 L HN 0.340 nan 8.230 nan 0.000 0.432 102 P HA -0.188 nan 4.420 nan 0.000 0.218 102 P C 2.156 179.405 177.300 -0.086 0.000 1.148 102 P CA 1.401 64.462 63.100 -0.066 0.000 0.822 102 P CB -0.008 31.657 31.700 -0.060 0.000 0.784 103 L N -1.284 119.879 121.223 -0.101 0.000 2.095 103 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 103 L C 2.250 178.983 176.870 -0.228 0.000 1.080 103 L CA 1.240 55.932 54.840 -0.247 0.000 0.759 103 L CB -0.514 41.416 42.059 -0.214 0.000 0.914 103 L HN -0.078 nan 8.230 nan 0.000 0.439 104 I N 0.077 120.643 120.570 -0.008 0.000 2.208 104 I HA -0.368 3.802 4.170 -0.000 0.000 0.245 104 I C 2.550 178.785 176.117 0.198 0.000 1.097 104 I CA 1.428 62.825 61.300 0.162 0.000 1.363 104 I CB -0.305 37.838 38.000 0.239 0.000 1.051 104 I HN 0.252 nan 8.210 nan 0.000 0.413 105 K N 0.758 121.233 120.400 0.126 0.000 2.057 105 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 105 K C 2.345 179.070 176.600 0.208 0.000 1.050 105 K CA 1.747 58.105 56.287 0.119 0.000 0.935 105 K CB -0.157 32.235 32.500 -0.181 0.000 0.715 105 K HN 0.107 nan 8.250 nan 0.000 0.439 106 S N -0.835 114.919 115.700 0.089 0.000 2.368 106 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 106 S C 1.839 176.607 174.600 0.282 0.000 1.029 106 S CA 0.861 59.138 58.200 0.128 0.000 0.988 106 S CB -0.409 62.787 63.200 -0.006 0.000 0.838 106 S HN 0.405 nan 8.310 nan 0.000 0.462 107 Y N 1.106 121.484 120.300 0.130 0.000 2.145 107 Y HA 0.035 4.585 4.550 -0.000 0.000 0.286 107 Y C 2.294 178.248 175.900 0.091 0.000 1.145 107 Y CA 0.520 58.681 58.100 0.102 0.000 1.148 107 Y CB -1.252 37.275 38.460 0.112 0.000 0.981 107 Y HN 0.293 nan 8.280 nan 0.000 0.507 108 L N -0.936 120.459 121.223 0.287 0.000 2.083 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 108 L C 2.309 179.225 176.870 0.077 0.000 1.083 108 L CA 1.391 56.332 54.840 0.168 0.000 0.752 108 L CB -0.959 41.184 42.059 0.140 0.000 0.899 108 L HN 0.162 nan 8.230 nan 0.000 0.433 109 F N -0.215 119.671 119.950 -0.108 0.000 2.102 109 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 109 F C 2.497 178.167 175.800 -0.217 0.000 1.105 109 F CA 1.812 59.547 58.000 -0.441 0.000 1.239 109 F CB -0.031 38.757 39.000 -0.354 0.000 0.991 109 F HN 0.169 nan 8.300 nan 0.000 0.474 110 Q N -0.296 119.482 119.800 -0.037 0.000 2.084 110 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 110 Q C 2.111 178.046 176.000 -0.109 0.000 0.978 110 Q CA 1.317 57.074 55.803 -0.076 0.000 0.844 110 Q CB -0.301 28.477 28.738 0.066 0.000 0.898 110 Q HN 0.338 nan 8.270 nan 0.000 0.426 111 L N 0.409 121.594 121.223 -0.064 0.000 2.083 111 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 111 L C 2.080 178.886 176.870 -0.107 0.000 1.083 111 L CA 1.563 56.368 54.840 -0.059 0.000 0.752 111 L CB -0.805 41.244 42.059 -0.017 0.000 0.899 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N -1.465 119.651 121.223 -0.178 0.000 2.141 112 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 112 L C 2.557 179.277 176.870 -0.251 0.000 1.094 112 L CA 0.900 55.618 54.840 -0.203 0.000 0.763 112 L CB -0.367 41.535 42.059 -0.260 0.000 0.908 112 L HN 0.370 nan 8.230 nan 0.000 0.437 113 Q N -0.350 119.252 119.800 -0.330 0.000 2.046 113 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 113 Q C 2.343 178.191 176.000 -0.253 0.000 0.975 113 Q CA 1.470 57.118 55.803 -0.257 0.000 0.836 113 Q CB -0.440 28.169 28.738 -0.214 0.000 0.896 113 Q HN 0.598 nan 8.270 nan 0.000 0.428 114 G N 1.101 109.765 108.800 -0.227 0.000 2.446 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 114 G C 1.338 176.036 174.900 -0.336 0.000 1.168 114 G CA 0.579 45.475 45.100 -0.341 0.000 0.771 114 G HN 0.125 nan 8.290 nan 0.000 0.551 115 L N 1.444 122.528 121.223 -0.233 0.000 2.012 115 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 115 L C 3.304 179.895 176.870 -0.465 0.000 1.073 115 L CA 1.780 56.409 54.840 -0.351 0.000 0.748 115 L CB -1.186 40.745 42.059 -0.214 0.000 0.891 115 L HN 0.309 nan 8.230 nan 0.000 0.431 116 A N -1.453 121.221 122.820 -0.243 0.000 1.940 116 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 116 A C 2.318 179.832 177.584 -0.116 0.000 1.176 116 A CA 1.793 53.754 52.037 -0.126 0.000 0.631 116 A CB -0.989 17.960 19.000 -0.085 0.000 0.814 116 A HN 0.449 nan 8.150 nan 0.000 0.446 117 F N 0.110 119.856 119.950 -0.340 0.000 2.113 117 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 117 F C 2.425 178.136 175.800 -0.149 0.000 1.103 117 F CA 1.873 59.702 58.000 -0.285 0.000 1.248 117 F CB -0.431 38.197 39.000 -0.620 0.000 0.999 117 F HN 0.289 nan 8.300 nan 0.000 0.475 118 C N 0.332 119.406 119.300 -0.377 0.000 2.462 118 C HA -0.174 4.286 4.460 -0.000 0.000 0.278 118 C C 2.675 177.619 174.990 -0.076 0.000 1.253 118 C CA 1.108 59.873 59.018 -0.422 0.000 1.713 118 C CB -1.567 25.636 27.740 -0.895 0.000 2.049 118 C HN 0.528 nan 8.230 nan 0.000 0.477 119 H N 1.448 120.487 119.070 -0.052 0.000 2.422 119 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 119 H C 2.510 177.787 175.328 -0.085 0.000 1.098 119 H CA 1.978 58.028 56.048 0.003 0.000 1.315 119 H CB -0.839 28.950 29.762 0.045 0.000 1.382 119 H HN 0.627 nan 8.280 nan 0.000 0.523 120 S N -0.114 115.535 115.700 -0.085 0.000 2.474 120 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 120 S C 1.305 175.660 174.600 -0.409 0.000 0.997 120 S CA 0.967 59.017 58.200 -0.250 0.000 0.949 120 S CB -0.311 62.675 63.200 -0.357 0.000 0.766 120 S HN 0.550 nan 8.310 nan 0.000 0.517 121 H N 0.549 119.498 119.070 -0.201 0.000 2.520 121 H HA 0.469 5.025 4.556 -0.000 0.000 0.284 121 H C 0.030 175.310 175.328 -0.080 0.000 1.037 121 H CA -0.346 55.591 56.048 -0.185 0.000 1.168 121 H CB 0.251 29.825 29.762 -0.313 0.000 1.497 121 H HN 0.170 nan 8.280 nan 0.000 0.547 122 R N -0.539 119.983 120.500 0.038 0.000 3.422 122 R HA -0.118 4.222 4.340 -0.000 0.000 0.267 122 R C -1.318 175.055 176.300 0.122 0.000 1.074 122 R CA 0.298 56.440 56.100 0.069 0.000 0.718 122 R CB -2.529 27.792 30.300 0.035 0.000 1.157 122 R HN 0.084 nan 8.270 nan 0.000 0.440 123 V N 1.218 121.250 119.914 0.196 0.000 2.409 123 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 123 V C 0.100 176.539 176.094 0.576 0.000 1.020 123 V CA -0.817 61.654 62.300 0.286 0.000 0.848 123 V CB 1.632 33.577 31.823 0.203 0.000 0.990 123 V HN 0.068 nan 8.190 nan 0.000 0.430 124 L N 2.885 124.362 121.223 0.423 0.000 2.334 124 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 124 L C 0.946 177.794 176.870 -0.037 0.000 1.020 124 L CA -0.060 54.988 54.840 0.346 0.000 0.812 124 L CB 1.227 43.403 42.059 0.195 0.000 1.264 124 L HN 0.713 nan 8.230 nan 0.000 0.439 125 H N 0.969 119.732 119.070 -0.513 0.000 2.361 125 H HA 0.138 4.694 4.556 -0.000 0.000 0.308 125 H C 0.610 175.775 175.328 -0.271 0.000 1.053 125 H CA 1.219 56.769 56.048 -0.830 0.000 1.377 125 H CB 0.331 29.465 29.762 -1.045 0.000 1.434 125 H HN 0.569 nan 8.280 nan 0.000 0.548 126 R N -1.183 119.368 120.500 0.085 0.000 3.785 126 R HA -0.190 4.150 4.340 -0.000 0.000 0.476 126 R C -0.609 175.733 176.300 0.070 0.000 0.905 126 R CA 1.247 57.388 56.100 0.068 0.000 1.412 126 R CB -1.648 28.698 30.300 0.076 0.000 2.077 126 R HN 0.428 nan 8.270 nan 0.000 0.504 127 D N 0.141 120.630 120.400 0.148 0.000 3.078 127 D HA 0.248 4.888 4.640 -0.000 0.000 0.363 127 D C -0.536 175.652 176.300 -0.186 0.000 1.391 127 D CA -0.223 53.806 54.000 0.048 0.000 0.754 127 D CB 0.376 41.239 40.800 0.105 0.000 1.238 127 D HN 0.100 nan 8.370 nan 0.000 0.500 128 L N 1.614 122.607 121.223 -0.383 0.000 2.456 128 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 128 L C 0.521 177.149 176.870 -0.403 0.000 1.189 128 L CA 0.476 55.002 54.840 -0.523 0.000 0.846 128 L CB 0.523 42.351 42.059 -0.384 0.000 1.111 128 L HN 0.184 nan 8.230 nan 0.000 0.475 129 K N 1.570 121.677 120.400 -0.488 0.000 2.610 129 K HA 0.308 4.628 4.320 -0.000 0.000 0.278 129 K C -2.859 173.474 176.600 -0.444 0.000 0.964 129 K CA -1.472 54.385 56.287 -0.718 0.000 0.859 129 K CB 1.303 33.511 32.500 -0.488 0.000 1.434 129 K HN -0.026 nan 8.250 nan 0.000 0.410 130 P HA -0.250 nan 4.420 nan 0.000 0.218 130 P C 1.049 178.268 177.300 -0.135 0.000 1.152 130 P CA 1.533 64.524 63.100 -0.180 0.000 0.857 130 P CB 0.190 31.842 31.700 -0.080 0.000 0.787 131 Q N -1.208 118.507 119.800 -0.142 0.000 2.291 131 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 131 Q C 0.693 176.625 176.000 -0.113 0.000 0.970 131 Q CA 1.272 57.010 55.803 -0.108 0.000 0.876 131 Q CB -0.434 28.243 28.738 -0.102 0.000 0.935 131 Q HN 0.444 nan 8.270 nan 0.000 0.455 132 N N -0.871 117.750 118.700 -0.131 0.000 2.321 132 N HA 0.118 4.858 4.740 -0.000 0.000 0.242 132 N C -1.137 174.315 175.510 -0.098 0.000 1.141 132 N CA -0.033 52.959 53.050 -0.097 0.000 0.864 132 N CB 0.448 38.917 38.487 -0.030 0.000 1.100 132 N HN -0.073 nan 8.380 nan 0.000 0.510 133 L N 1.086 122.233 121.223 -0.127 0.000 2.316 133 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 133 L C -0.731 176.043 176.870 -0.160 0.000 1.006 133 L CA -0.748 54.011 54.840 -0.136 0.000 0.836 133 L CB 1.270 43.242 42.059 -0.144 0.000 1.221 133 L HN 0.200 nan 8.230 nan 0.000 0.418 134 L N 5.008 126.123 121.223 -0.179 0.000 2.325 134 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 134 L C -0.051 176.664 176.870 -0.259 0.000 1.023 134 L CA -0.681 54.029 54.840 -0.217 0.000 0.811 134 L CB 1.820 43.737 42.059 -0.236 0.000 1.249 134 L HN 0.504 nan 8.230 nan 0.000 0.431 135 I N -0.345 120.061 120.570 -0.273 0.000 2.846 135 I HA 0.680 4.850 4.170 -0.000 0.000 0.307 135 I C -1.093 174.896 176.117 -0.214 0.000 1.053 135 I CA -0.735 60.399 61.300 -0.277 0.000 1.050 135 I CB 2.223 40.017 38.000 -0.344 0.000 1.239 135 I HN 0.627 nan 8.210 nan 0.000 0.439 136 N N 0.532 119.159 118.700 -0.122 0.000 2.453 136 N HA 0.316 5.056 4.740 -0.000 0.000 0.290 136 N C 0.505 176.079 175.510 0.107 0.000 1.250 136 N CA -0.269 52.809 53.050 0.046 0.000 0.815 136 N CB 1.093 39.568 38.487 -0.020 0.000 1.381 136 N HN 0.758 nan 8.380 nan 0.000 0.510 137 T N -3.060 111.598 114.554 0.173 0.000 2.946 137 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 137 T C 0.659 175.369 174.700 0.017 0.000 1.104 137 T CA 1.001 63.101 62.100 0.000 0.000 1.114 137 T CB -0.328 68.468 68.868 -0.120 0.000 0.867 137 T HN 0.556 nan 8.240 nan 0.000 0.513 138 E N 1.149 121.381 120.200 0.054 0.000 2.482 138 E HA 0.175 4.525 4.350 -0.000 0.000 0.196 138 E C 1.755 178.382 176.600 0.045 0.000 1.047 138 E CA 0.589 57.013 56.400 0.040 0.000 0.869 138 E CB -0.320 29.405 29.700 0.041 0.000 0.836 138 E HN 0.771 nan 8.360 nan 0.000 0.520 139 G N 1.094 109.932 108.800 0.064 0.000 2.157 139 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 139 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 139 G C 0.403 175.423 174.900 0.200 0.000 0.979 139 G CA 0.212 45.385 45.100 0.123 0.000 0.650 139 G HN 0.529 nan 8.290 nan 0.000 0.529 140 A N -0.491 122.390 122.820 0.101 0.000 2.293 140 A HA 0.895 5.215 4.320 -0.000 0.000 0.302 140 A C -0.060 177.495 177.584 -0.049 0.000 1.119 140 A CA -0.022 52.045 52.037 0.050 0.000 0.823 140 A CB 1.214 20.210 19.000 -0.008 0.000 1.097 140 A HN 1.499 nan 8.150 nan 0.000 0.491 141 I N 0.078 120.582 120.570 -0.110 0.000 2.686 141 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 141 I C -1.079 174.949 176.117 -0.148 0.000 1.114 141 I CA -0.594 60.551 61.300 -0.258 0.000 1.038 141 I CB 1.935 39.624 38.000 -0.517 0.000 1.238 141 I HN 0.738 nan 8.210 nan 0.000 0.420 142 K N 6.542 126.855 120.400 -0.144 0.000 2.512 142 K HA 0.540 4.860 4.320 -0.000 0.000 0.263 142 K C -1.717 174.855 176.600 -0.047 0.000 0.966 142 K CA -0.875 55.366 56.287 -0.076 0.000 0.851 142 K CB 2.489 34.946 32.500 -0.073 0.000 1.395 142 K HN 0.411 nan 8.250 nan 0.000 0.440 143 L N 1.912 123.157 121.223 0.036 0.000 2.265 143 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 143 L C -0.041 176.912 176.870 0.138 0.000 1.058 143 L CA -0.289 54.635 54.840 0.140 0.000 0.809 143 L CB 1.312 43.580 42.059 0.349 0.000 1.179 143 L HN 0.699 nan 8.230 nan 0.000 0.429 144 A N 1.720 124.590 122.820 0.084 0.000 2.312 144 A HA 0.628 4.948 4.320 -0.000 0.000 0.328 144 A C 0.058 177.646 177.584 0.007 0.000 1.158 144 A CA -0.384 51.623 52.037 -0.050 0.000 0.821 144 A CB 0.660 19.563 19.000 -0.162 0.000 1.170 144 A HN 0.827 nan 8.150 nan 0.000 0.490 145 D N -1.234 119.072 120.400 -0.158 0.000 3.068 145 D HA -0.168 4.472 4.640 -0.000 0.000 0.218 145 D C -0.465 175.628 176.300 -0.346 0.000 1.145 145 D CA 1.236 55.149 54.000 -0.144 0.000 0.896 145 D CB -1.973 38.806 40.800 -0.035 0.000 1.105 145 D HN 0.492 nan 8.370 nan 0.000 0.423 146 F N 0.602 120.364 119.950 -0.314 0.000 2.541 146 F HA 0.363 4.890 4.527 -0.000 0.000 0.378 146 F C 1.842 177.528 175.800 -0.189 0.000 1.068 146 F CA 1.745 59.543 58.000 -0.337 0.000 1.199 146 F CB 0.614 39.564 39.000 -0.083 0.000 1.091 146 F HN 0.196 nan 8.300 nan 0.000 0.555 147 G N 4.096 112.848 108.800 -0.080 0.000 2.176 147 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 147 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 147 G C 0.803 175.592 174.900 -0.185 0.000 0.979 147 G CA 0.356 45.449 45.100 -0.012 0.000 0.641 147 G HN 0.610 nan 8.290 nan 0.000 0.530 148 L N 1.020 122.107 121.223 -0.227 0.000 2.141 148 L HA 0.315 4.655 4.340 -0.000 0.000 0.209 148 L C 3.187 179.716 176.870 -0.568 0.000 1.094 148 L CA 2.686 57.224 54.840 -0.503 0.000 0.763 148 L CB -0.866 41.103 42.059 -0.151 0.000 0.908 148 L HN 0.527 nan 8.230 nan 0.000 0.437 149 A N -0.388 122.366 122.820 -0.108 0.000 1.917 149 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 149 A C 2.546 180.115 177.584 -0.025 0.000 1.182 149 A CA 2.056 54.154 52.037 0.103 0.000 0.633 149 A CB -0.565 18.521 19.000 0.143 0.000 0.819 149 A HN 0.402 nan 8.150 nan 0.000 0.448 150 R N -0.349 120.085 120.500 -0.110 0.000 2.119 150 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 150 R C 2.225 178.389 176.300 -0.225 0.000 1.088 150 R CA 1.371 57.412 56.100 -0.098 0.000 0.984 150 R CB -0.539 29.732 30.300 -0.049 0.000 0.884 150 R HN 0.386 nan 8.270 nan 0.000 0.447 151 A N 0.925 123.452 122.820 -0.488 0.000 1.883 151 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 151 A C 0.560 177.786 177.584 -0.596 0.000 1.186 151 A CA 1.148 52.761 52.037 -0.707 0.000 0.624 151 A CB -0.313 17.919 19.000 -1.281 0.000 0.822 151 A HN 0.289 nan 8.150 nan 0.000 0.444 165 T N 5.965 120.404 114.554 -0.190 0.000 2.817 165 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 165 T C 0.801 175.445 174.700 -0.093 0.000 0.958 165 T CA -0.356 61.563 62.100 -0.300 0.000 1.157 165 T CB 0.953 69.546 68.868 -0.460 0.000 0.898 165 T HN 0.547 nan 8.240 nan 0.000 0.536 166 L N 1.617 122.840 121.223 -0.000 0.000 2.558 166 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 166 L C 1.880 178.875 176.870 0.208 0.000 1.128 166 L CA -0.021 54.878 54.840 0.098 0.000 0.868 166 L CB -1.674 40.435 42.059 0.083 0.000 1.006 166 L HN 0.710 nan 8.230 nan 0.000 0.454 167 W N 0.415 121.638 121.300 -0.128 0.000 2.292 167 W HA -0.239 4.421 4.660 0.000 0.000 0.304 167 W C 1.951 178.199 176.519 -0.451 0.000 1.228 167 W CA 0.953 58.083 57.345 -0.359 0.000 1.241 167 W CB -1.407 27.647 29.460 -0.676 0.000 1.142 167 W HN 0.246 nan 8.180 nan 0.000 0.520 168 Y N -1.019 119.503 120.300 0.370 0.000 2.507 168 Y HA 0.290 4.840 4.550 -0.000 0.000 0.254 168 Y C 1.155 177.265 175.900 0.351 0.000 1.171 168 Y CA -0.807 57.495 58.100 0.336 0.000 1.238 168 Y CB -0.570 38.009 38.460 0.198 0.000 1.148 168 Y HN -0.363 nan 8.280 nan 0.000 0.525 169 R N 2.071 122.747 120.500 0.293 0.000 2.489 169 R HA 0.413 4.753 4.340 -0.000 0.000 0.287 169 R C 0.162 176.411 176.300 -0.086 0.000 1.053 169 R CA 0.075 56.238 56.100 0.105 0.000 1.036 169 R CB 0.247 30.557 30.300 0.018 0.000 0.966 169 R HN 0.266 nan 8.270 nan 0.000 0.432 170 A N 7.077 129.732 122.820 -0.275 0.000 2.462 170 A HA 0.225 4.545 4.320 -0.000 0.000 0.243 170 A C -1.482 175.727 177.584 -0.626 0.000 1.076 170 A CA -1.202 50.346 52.037 -0.815 0.000 0.773 170 A CB 0.179 18.957 19.000 -0.371 0.000 1.010 170 A HN 0.794 nan 8.150 nan 0.000 0.493 171 P HA -0.236 nan 4.420 nan 0.000 0.218 171 P C 0.951 178.312 177.300 0.101 0.000 1.148 171 P CA 1.644 64.589 63.100 -0.258 0.000 0.822 171 P CB 0.107 31.726 31.700 -0.135 0.000 0.784 172 E N 0.320 120.610 120.200 0.151 0.000 2.204 172 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 172 E C 2.174 178.880 176.600 0.176 0.000 0.989 172 E CA 0.793 57.390 56.400 0.328 0.000 0.824 172 E CB -1.049 28.872 29.700 0.369 0.000 0.756 172 E HN 0.324 nan 8.360 nan 0.000 0.477 173 I N 0.368 120.954 120.570 0.027 0.000 2.333 173 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 173 I C 2.170 178.289 176.117 0.003 0.000 1.106 173 I CA 0.408 61.688 61.300 -0.033 0.000 1.411 173 I CB -0.128 37.725 38.000 -0.245 0.000 1.082 173 I HN 0.065 nan 8.210 nan 0.000 0.420 174 L N 0.342 121.550 121.223 -0.025 0.000 2.131 174 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 174 L C 2.108 179.006 176.870 0.047 0.000 1.092 174 L CA 1.768 56.596 54.840 -0.021 0.000 0.759 174 L CB -0.906 41.104 42.059 -0.082 0.000 0.903 174 L HN 0.241 nan 8.230 nan 0.000 0.435 175 L N -0.975 120.314 121.223 0.110 0.000 2.645 175 L HA 0.176 4.516 4.340 -0.000 0.000 0.235 175 L C 1.371 178.315 176.870 0.123 0.000 1.150 175 L CA 0.561 55.495 54.840 0.158 0.000 0.911 175 L CB -0.481 41.691 42.059 0.189 0.000 1.077 175 L HN 0.499 nan 8.230 nan 0.000 0.438 176 G N -1.060 107.802 108.800 0.104 0.000 2.175 176 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 176 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 176 G C 0.342 175.299 174.900 0.095 0.000 0.982 176 G CA -0.070 45.083 45.100 0.087 0.000 0.641 176 G HN 0.327 nan 8.290 nan 0.000 0.527 177 C N 1.925 121.315 119.300 0.149 0.000 2.648 177 C HA 0.546 5.006 4.460 -0.000 0.000 0.419 177 C C 2.003 177.078 174.990 0.142 0.000 1.352 177 C CA 0.748 59.862 59.018 0.159 0.000 1.816 177 C CB 0.062 27.951 27.740 0.248 0.000 2.598 177 C HN 0.610 nan 8.230 nan 0.000 0.598 178 K N 3.454 123.769 120.400 -0.142 0.000 2.348 178 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 178 K C -0.252 175.818 176.600 -0.883 0.000 1.052 178 K CA 0.671 56.668 56.287 -0.483 0.000 1.004 178 K CB 0.104 32.251 32.500 -0.589 0.000 0.873 178 K HN 0.768 nan 8.250 nan 0.000 0.523 179 Y N 2.342 122.458 120.300 -0.306 0.000 2.793 179 Y HA 0.236 4.786 4.550 -0.000 0.000 0.374 179 Y C -0.522 175.255 175.900 -0.206 0.000 1.135 179 Y CA -1.654 56.269 58.100 -0.296 0.000 1.451 179 Y CB -0.200 38.189 38.460 -0.119 0.000 1.541 179 Y HN -0.010 nan 8.280 nan 0.000 0.546 180 Y N -0.969 119.407 120.300 0.127 0.000 2.299 180 Y HA 0.547 5.097 4.550 -0.000 0.000 0.335 180 Y C 0.780 176.730 175.900 0.084 0.000 1.287 180 Y CA -1.174 56.987 58.100 0.102 0.000 1.424 180 Y CB 0.441 38.943 38.460 0.071 0.000 1.326 180 Y HN 0.253 nan 8.280 nan 0.000 0.567 181 S N -1.110 114.736 115.700 0.244 0.000 2.776 181 S HA 0.261 4.731 4.470 -0.000 0.000 0.306 181 S C 1.071 175.706 174.600 0.059 0.000 1.114 181 S CA -0.183 58.090 58.200 0.120 0.000 0.973 181 S CB 0.789 64.034 63.200 0.074 0.000 1.250 181 S HN 0.877 nan 8.310 nan 0.000 0.549 182 T N -1.719 112.780 114.554 -0.091 0.000 2.849 182 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 182 T C 1.922 176.522 174.700 -0.168 0.000 1.066 182 T CA 1.233 63.100 62.100 -0.388 0.000 1.130 182 T CB -1.137 67.253 68.868 -0.797 0.000 0.864 182 T HN 0.964 nan 8.240 nan 0.000 0.481 183 A N 1.771 124.581 122.820 -0.016 0.000 2.076 183 A HA 0.054 4.374 4.320 -0.000 0.000 0.220 183 A C 2.658 180.331 177.584 0.148 0.000 1.160 183 A CA 1.608 53.696 52.037 0.085 0.000 0.653 183 A CB -1.087 17.967 19.000 0.090 0.000 0.801 183 A HN 0.822 nan 8.150 nan 0.000 0.455 184 V N -2.312 117.674 119.914 0.121 0.000 2.515 184 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 184 V C 1.627 177.842 176.094 0.201 0.000 1.058 184 V CA 2.173 64.550 62.300 0.128 0.000 1.064 184 V CB -0.741 31.097 31.823 0.025 0.000 0.675 184 V HN 0.385 nan 8.190 nan 0.000 0.461 185 D N 0.526 121.048 120.400 0.202 0.000 2.183 185 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 185 D C 1.988 178.432 176.300 0.241 0.000 0.969 185 D CA 1.295 55.436 54.000 0.234 0.000 0.842 185 D CB -0.038 40.988 40.800 0.378 0.000 0.957 185 D HN 0.500 nan 8.370 nan 0.000 0.484 186 I N 0.615 121.341 120.570 0.259 0.000 2.315 186 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 186 I C 2.216 178.455 176.117 0.204 0.000 1.117 186 I CA 0.604 62.031 61.300 0.212 0.000 1.404 186 I CB -0.207 37.910 38.000 0.194 0.000 1.071 186 I HN 0.184 nan 8.210 nan 0.000 0.419 187 W N 1.115 122.475 121.300 0.099 0.000 2.354 187 W HA -0.234 4.426 4.660 -0.000 0.000 0.315 187 W C 2.481 179.087 176.519 0.144 0.000 1.206 187 W CA 1.847 59.253 57.345 0.103 0.000 1.290 187 W CB -0.607 28.901 29.460 0.080 0.000 1.152 187 W HN 0.075 nan 8.180 nan 0.000 0.489 188 S N 1.365 117.287 115.700 0.370 0.000 2.365 188 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 188 S C 1.731 176.427 174.600 0.159 0.000 1.039 188 S CA 1.806 60.188 58.200 0.303 0.000 1.033 188 S CB -0.969 62.356 63.200 0.207 0.000 0.887 188 S HN 0.247 nan 8.310 nan 0.000 0.447 189 L N 1.851 123.138 121.223 0.107 0.000 2.046 189 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 189 L C 2.307 179.239 176.870 0.104 0.000 1.077 189 L CA 1.951 56.841 54.840 0.083 0.000 0.747 189 L CB -1.353 40.753 42.059 0.079 0.000 0.896 189 L HN 0.332 nan 8.230 nan 0.000 0.432 190 G N -1.619 107.208 108.800 0.044 0.000 2.422 190 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 190 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 190 G C 1.630 176.492 174.900 -0.063 0.000 1.146 190 G CA 0.976 46.084 45.100 0.013 0.000 0.769 190 G HN 0.519 nan 8.290 nan 0.000 0.547 191 C N 0.280 119.515 119.300 -0.109 0.000 2.429 191 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 191 C C 2.842 177.877 174.990 0.075 0.000 1.262 191 C CA 0.462 59.436 59.018 -0.074 0.000 1.733 191 C CB -0.908 26.888 27.740 0.093 0.000 2.010 191 C HN 0.479 nan 8.230 nan 0.000 0.483 192 I N 0.001 120.680 120.570 0.181 0.000 2.252 192 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 192 I C 2.384 178.609 176.117 0.179 0.000 1.102 192 I CA 1.645 63.049 61.300 0.173 0.000 1.385 192 I CB -0.614 37.430 38.000 0.072 0.000 1.064 192 I HN 0.368 nan 8.210 nan 0.000 0.414 193 F N 1.958 121.913 119.950 0.007 0.000 2.065 193 F HA -0.370 4.157 4.527 0.000 0.000 0.298 193 F C 2.599 178.374 175.800 -0.041 0.000 1.112 193 F CA 1.524 59.527 58.000 0.006 0.000 1.212 193 F CB -0.043 38.948 39.000 -0.015 0.000 0.975 193 F HN 0.059 nan 8.300 nan 0.000 0.476 194 A N 0.070 122.738 122.820 -0.254 0.000 1.883 194 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 194 A C 2.074 179.514 177.584 -0.241 0.000 1.186 194 A CA 1.961 53.745 52.037 -0.422 0.000 0.624 194 A CB -1.146 17.580 19.000 -0.457 0.000 0.822 194 A HN 0.639 nan 8.150 nan 0.000 0.444 195 E N -0.665 119.464 120.200 -0.119 0.000 2.085 195 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 195 E C 2.068 178.662 176.600 -0.009 0.000 0.994 195 E CA 1.596 57.966 56.400 -0.050 0.000 0.801 195 E CB -0.204 29.531 29.700 0.058 0.000 0.743 195 E HN 0.681 nan 8.360 nan 0.000 0.453 196 M N -0.213 119.418 119.600 0.052 0.000 2.175 196 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 196 M C 2.270 178.593 176.300 0.038 0.000 1.063 196 M CA 0.876 56.226 55.300 0.083 0.000 1.119 196 M CB 0.039 32.752 32.600 0.187 0.000 1.377 196 M HN 0.085 nan 8.290 nan 0.000 0.415 197 V N 0.188 120.098 119.914 -0.007 0.000 2.307 197 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 197 V C 2.548 178.593 176.094 -0.082 0.000 1.045 197 V CA 2.343 64.612 62.300 -0.052 0.000 1.024 197 V CB -0.992 30.729 31.823 -0.170 0.000 0.651 197 V HN 0.624 nan 8.190 nan 0.000 0.449 198 T N -3.305 111.178 114.554 -0.120 0.000 3.044 198 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 198 T C 1.051 175.696 174.700 -0.092 0.000 1.081 198 T CA 0.198 62.226 62.100 -0.120 0.000 1.040 198 T CB -0.029 68.737 68.868 -0.170 0.000 0.962 198 T HN 0.384 nan 8.240 nan 0.000 0.506 199 R N -0.122 120.335 120.500 -0.071 0.000 3.656 199 R HA -0.097 4.243 4.340 -0.000 0.000 0.297 199 R C -0.037 176.229 176.300 -0.058 0.000 1.166 199 R CA 0.854 56.923 56.100 -0.051 0.000 0.799 199 R CB -2.061 28.209 30.300 -0.049 0.000 1.285 199 R HN 0.642 nan 8.270 nan 0.000 0.477 200 R N -0.348 120.101 120.500 -0.084 0.000 2.561 200 R HA 0.599 4.939 4.340 -0.000 0.000 0.266 200 R C -1.171 175.033 176.300 -0.160 0.000 1.091 200 R CA -0.031 56.003 56.100 -0.110 0.000 0.927 200 R CB 1.369 31.588 30.300 -0.135 0.000 1.240 200 R HN 0.161 nan 8.270 nan 0.000 0.449 201 A N 4.324 127.031 122.820 -0.188 0.000 2.520 201 A HA 0.107 4.427 4.320 -0.000 0.000 0.245 201 A C 1.145 178.466 177.584 -0.438 0.000 1.072 201 A CA -0.187 51.676 52.037 -0.289 0.000 0.761 201 A CB 0.223 18.921 19.000 -0.504 0.000 1.004 201 A HN 0.892 nan 8.150 nan 0.000 0.499 202 L N 1.330 122.246 121.223 -0.512 0.000 1.976 202 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 202 L C 0.274 176.584 176.870 -0.933 0.000 1.071 202 L CA 1.550 55.897 54.840 -0.821 0.000 0.746 202 L CB -0.167 41.236 42.059 -1.093 0.000 0.890 202 L HN 0.789 nan 8.230 nan 0.000 0.432 203 F N 0.196 119.918 119.950 -0.381 0.000 2.449 203 F HA 0.283 4.810 4.527 -0.000 0.000 0.344 203 F C -2.023 173.366 175.800 -0.685 0.000 1.180 203 F CA -1.835 55.933 58.000 -0.387 0.000 1.209 203 F CB 0.518 39.399 39.000 -0.199 0.000 1.440 203 F HN -0.017 nan 8.300 nan 0.000 0.526 204 P HA 0.100 nan 4.420 nan 0.000 0.237 204 P C 0.411 177.300 177.300 -0.686 0.000 1.788 204 P CA 0.294 62.503 63.100 -1.484 0.000 1.061 204 P CB 0.392 31.318 31.700 -1.291 0.000 1.967 205 G N 2.085 110.657 108.800 -0.379 0.000 2.415 205 G HA2 0.211 4.171 3.960 -0.000 0.000 0.269 205 G HA3 0.211 4.171 3.960 -0.000 0.000 0.269 205 G C 0.355 175.357 174.900 0.170 0.000 1.209 205 G CA -0.550 44.522 45.100 -0.046 0.000 0.835 205 G HN 0.312 nan 8.290 nan 0.000 0.534 206 D N -1.158 119.295 120.400 0.089 0.000 2.363 206 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 206 D C 0.711 177.036 176.300 0.041 0.000 1.093 206 D CA 0.193 54.257 54.000 0.106 0.000 0.837 206 D CB 0.424 41.270 40.800 0.076 0.000 0.948 206 D HN 0.433 nan 8.370 nan 0.000 0.507 207 S N -1.764 113.939 115.700 0.004 0.000 2.595 207 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 207 S C 0.330 174.886 174.600 -0.073 0.000 1.145 207 S CA -1.004 57.175 58.200 -0.035 0.000 0.825 207 S CB 1.402 64.569 63.200 -0.056 0.000 1.107 207 S HN -0.086 nan 8.310 nan 0.000 0.461 208 E N -0.130 120.020 120.200 -0.083 0.000 2.118 208 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 208 E C 1.503 177.976 176.600 -0.213 0.000 0.992 208 E CA 1.529 57.860 56.400 -0.115 0.000 0.804 208 E CB -0.212 29.436 29.700 -0.086 0.000 0.741 208 E HN 0.569 nan 8.360 nan 0.000 0.458 209 I N 1.236 121.648 120.570 -0.264 0.000 2.406 209 I HA -0.191 3.979 4.170 -0.000 0.000 0.249 209 I C 1.870 177.646 176.117 -0.568 0.000 1.122 209 I CA 1.354 62.355 61.300 -0.497 0.000 1.431 209 I CB -0.046 37.668 38.000 -0.477 0.000 1.087 209 I HN -0.047 nan 8.210 nan 0.000 0.424 210 D N -0.480 119.730 120.400 -0.317 0.000 2.144 210 D HA -0.271 4.369 4.640 -0.000 0.000 0.199 210 D C 2.122 178.298 176.300 -0.207 0.000 0.984 210 D CA 1.207 55.079 54.000 -0.213 0.000 0.834 210 D CB -0.047 40.690 40.800 -0.105 0.000 0.955 210 D HN 0.320 nan 8.370 nan 0.000 0.465 211 Q N -0.225 119.459 119.800 -0.195 0.000 2.020 211 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 211 Q C 2.042 177.866 176.000 -0.294 0.000 0.982 211 Q CA 1.188 56.889 55.803 -0.170 0.000 0.838 211 Q CB -0.781 27.897 28.738 -0.099 0.000 0.899 211 Q HN 0.373 nan 8.270 nan 0.000 0.423 212 L N -0.354 120.624 121.223 -0.409 0.000 2.012 212 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 212 L C 2.090 178.501 176.870 -0.766 0.000 1.073 212 L CA 1.776 56.225 54.840 -0.652 0.000 0.748 212 L CB -0.635 40.994 42.059 -0.718 0.000 0.891 212 L HN 0.395 nan 8.230 nan 0.000 0.431 213 F N -1.140 118.385 119.950 -0.708 0.000 2.502 213 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 213 F C 2.366 177.806 175.800 -0.599 0.000 1.111 213 F CA -0.046 57.579 58.000 -0.626 0.000 1.445 213 F CB -0.127 38.687 39.000 -0.311 0.000 1.081 213 F HN 0.107 nan 8.300 nan 0.000 0.558 214 R N 0.489 120.838 120.500 -0.251 0.000 2.090 214 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 214 R C 2.074 178.261 176.300 -0.188 0.000 1.110 214 R CA 1.036 57.022 56.100 -0.190 0.000 0.973 214 R CB -0.282 29.964 30.300 -0.090 0.000 0.869 214 R HN 0.321 nan 8.270 nan 0.000 0.440 215 I N 0.148 120.472 120.570 -0.409 0.000 2.252 215 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 215 I C 2.000 178.172 176.117 0.091 0.000 1.102 215 I CA 1.491 62.462 61.300 -0.549 0.000 1.385 215 I CB -0.249 37.468 38.000 -0.472 0.000 1.064 215 I HN 0.114 nan 8.210 nan 0.000 0.414 216 F N 0.771 120.670 119.950 -0.085 0.000 2.134 216 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 216 F C 2.727 178.449 175.800 -0.129 0.000 1.097 216 F CA 0.619 58.634 58.000 0.026 0.000 1.264 216 F CB -0.311 38.733 39.000 0.073 0.000 1.001 216 F HN -0.041 nan 8.300 nan 0.000 0.479 217 R N -0.286 119.994 120.500 -0.367 0.000 2.189 217 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 217 R C 1.858 178.092 176.300 -0.110 0.000 1.092 217 R CA 1.652 57.426 56.100 -0.543 0.000 0.989 217 R CB -0.408 29.431 30.300 -0.768 0.000 0.876 217 R HN 0.228 nan 8.270 nan 0.000 0.457 218 T N 0.119 114.689 114.554 0.026 0.000 3.004 218 T HA 0.060 4.410 4.350 -0.000 0.000 0.243 218 T C 1.178 175.973 174.700 0.158 0.000 1.020 218 T CA 0.421 62.578 62.100 0.096 0.000 1.145 218 T CB 0.160 69.148 68.868 0.201 0.000 0.876 218 T HN -0.026 nan 8.240 nan 0.000 0.449 219 L N 0.838 122.202 121.223 0.235 0.000 2.592 219 L HA 0.443 4.783 4.340 -0.000 0.000 0.227 219 L C 1.284 178.370 176.870 0.361 0.000 1.127 219 L CA 0.302 55.311 54.840 0.281 0.000 0.884 219 L CB -1.251 40.925 42.059 0.196 0.000 1.065 219 L HN 0.488 nan 8.230 nan 0.000 0.457 220 G N -0.447 108.553 108.800 0.334 0.000 2.722 220 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 220 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 220 G C -0.067 174.972 174.900 0.231 0.000 1.282 220 G CA -0.487 44.795 45.100 0.304 0.000 0.817 220 G HN 0.019 nan 8.290 nan 0.000 0.605 221 T N 4.827 119.425 114.554 0.074 0.000 2.867 221 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 221 T C -1.182 173.312 174.700 -0.342 0.000 0.989 221 T CA 0.366 62.254 62.100 -0.354 0.000 1.159 221 T CB 1.069 69.799 68.868 -0.230 0.000 0.928 221 T HN 0.665 nan 8.240 nan 0.000 0.538 222 P HA 0.297 nan 4.420 nan 0.000 0.274 222 P C -0.920 176.245 177.300 -0.226 0.000 1.237 222 P CA -0.345 62.473 63.100 -0.471 0.000 0.793 222 P CB 0.820 32.090 31.700 -0.716 0.000 0.977 223 D N -0.559 119.778 120.400 -0.106 0.000 2.744 223 D HA 0.144 4.784 4.640 -0.000 0.000 0.304 223 D C 0.729 176.987 176.300 -0.071 0.000 1.179 223 D CA -0.541 53.399 54.000 -0.099 0.000 1.024 223 D CB 0.096 40.865 40.800 -0.052 0.000 1.453 223 D HN 0.111 nan 8.370 nan 0.000 0.529 224 E N -0.414 119.733 120.200 -0.088 0.000 2.204 224 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 224 E C 1.956 178.558 176.600 0.004 0.000 0.989 224 E CA 0.585 56.947 56.400 -0.063 0.000 0.824 224 E CB -0.074 29.579 29.700 -0.078 0.000 0.756 224 E HN 0.348 nan 8.360 nan 0.000 0.477 225 V N 1.260 121.182 119.914 0.012 0.000 2.229 225 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 225 V C 2.664 178.792 176.094 0.057 0.000 1.042 225 V CA 1.941 64.258 62.300 0.029 0.000 1.000 225 V CB -0.851 30.986 31.823 0.024 0.000 0.637 225 V HN 0.242 nan 8.190 nan 0.000 0.446 226 V N -4.149 115.815 119.914 0.083 0.000 2.719 226 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 226 V C 0.849 177.061 176.094 0.198 0.000 1.065 226 V CA 0.898 63.267 62.300 0.115 0.000 1.086 226 V CB -0.197 31.720 31.823 0.157 0.000 0.700 226 V HN 0.610 nan 8.190 nan 0.000 0.467 227 W N 3.483 124.767 121.300 -0.027 0.000 2.330 227 W HA 0.571 5.231 4.660 -0.000 0.000 0.286 227 W C -3.179 173.305 176.519 -0.058 0.000 1.019 227 W CA -3.288 54.041 57.345 -0.026 0.000 1.485 227 W CB 1.090 30.521 29.460 -0.050 0.000 1.457 227 W HN 0.109 nan 8.180 nan 0.000 0.359 228 P HA 0.258 nan 4.420 nan 0.000 0.271 228 P C 0.839 178.142 177.300 0.005 0.000 1.226 228 P CA 1.364 64.505 63.100 0.068 0.000 0.765 228 P CB 1.167 32.909 31.700 0.071 0.000 0.835 229 G N 2.172 110.881 108.800 -0.151 0.000 2.218 229 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 229 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 229 G C 0.841 175.477 174.900 -0.441 0.000 0.994 229 G CA 0.086 45.063 45.100 -0.206 0.000 0.637 229 G HN 0.450 nan 8.290 nan 0.000 0.505 230 V N 2.020 121.495 119.914 -0.732 0.000 2.332 230 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 230 V C 3.035 178.559 176.094 -0.950 0.000 1.055 230 V CA 4.039 65.681 62.300 -1.097 0.000 1.038 230 V CB -0.507 30.596 31.823 -1.200 0.000 0.651 230 V HN 1.132 nan 8.190 nan 0.000 0.450 231 T N -3.333 110.680 114.554 -0.901 0.000 3.113 231 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 231 T C 1.453 175.897 174.700 -0.427 0.000 1.143 231 T CA 1.266 62.715 62.100 -1.085 0.000 1.090 231 T CB -0.153 68.334 68.868 -0.635 0.000 0.922 231 T HN 0.472 nan 8.240 nan 0.000 0.521 232 S N 0.767 116.280 115.700 -0.312 0.000 2.540 232 S HA 0.389 4.859 4.470 -0.000 0.000 0.218 232 S C 0.630 175.177 174.600 -0.088 0.000 0.977 232 S CA -0.470 57.649 58.200 -0.136 0.000 0.918 232 S CB -0.122 63.009 63.200 -0.114 0.000 0.806 232 S HN 0.394 nan 8.310 nan 0.000 0.496 233 M N 2.101 121.622 119.600 -0.131 0.000 2.252 233 M HA 0.125 4.605 4.480 -0.000 0.000 0.333 233 M C -1.638 174.691 176.300 0.047 0.000 1.111 233 M CA -1.763 53.509 55.300 -0.045 0.000 1.140 233 M CB -0.692 31.867 32.600 -0.069 0.000 1.538 233 M HN -0.136 nan 8.290 nan 0.000 0.448 234 P HA -0.153 nan 4.420 nan 0.000 0.215 234 P C 0.341 177.675 177.300 0.057 0.000 1.157 234 P CA 1.462 64.589 63.100 0.045 0.000 0.874 234 P CB 0.217 31.940 31.700 0.037 0.000 0.790 235 D N -2.866 117.589 120.400 0.090 0.000 2.342 235 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 235 D C 0.090 176.469 176.300 0.131 0.000 1.101 235 D CA -0.127 53.930 54.000 0.095 0.000 0.837 235 D CB -0.386 40.478 40.800 0.108 0.000 0.938 235 D HN 0.226 nan 8.370 nan 0.000 0.508 236 Y N 2.142 122.449 120.300 0.011 0.000 2.359 236 Y HA 0.162 4.712 4.550 -0.000 0.000 0.330 236 Y C -0.068 175.640 175.900 -0.320 0.000 1.143 236 Y CA -0.089 57.982 58.100 -0.048 0.000 1.318 236 Y CB 0.531 38.963 38.460 -0.048 0.000 1.234 236 Y HN -0.370 nan 8.280 nan 0.000 0.522 237 K N 7.575 126.933 120.400 -1.737 0.000 2.397 237 K HA 0.271 4.591 4.320 -0.000 0.000 0.253 237 K C -2.386 173.377 176.600 -1.396 0.000 0.932 237 K CA -1.916 53.621 56.287 -1.250 0.000 0.795 237 K CB 1.788 33.691 32.500 -0.995 0.000 1.159 237 K HN 0.382 nan 8.250 nan 0.000 0.424 238 P HA -0.174 nan 4.420 nan 0.000 0.219 238 P C 1.023 178.157 177.300 -0.277 0.000 1.146 238 P CA 1.243 64.157 63.100 -0.308 0.000 0.808 238 P CB 0.261 31.884 31.700 -0.128 0.000 0.779 239 S N -2.372 113.136 115.700 -0.320 0.000 2.595 239 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 239 S C 0.604 175.183 174.600 -0.035 0.000 0.974 239 S CA 0.112 58.212 58.200 -0.166 0.000 0.942 239 S CB -1.233 61.889 63.200 -0.130 0.000 0.766 239 S HN -0.124 nan 8.310 nan 0.000 0.536 240 F N 3.368 123.253 119.950 -0.109 0.000 2.518 240 F HA 0.419 4.946 4.527 -0.000 0.000 0.359 240 F C -1.885 173.769 175.800 -0.243 0.000 1.118 240 F CA -2.824 55.140 58.000 -0.061 0.000 1.287 240 F CB -0.693 38.336 39.000 0.049 0.000 1.132 240 F HN 0.037 nan 8.300 nan 0.000 0.587 241 P HA 0.113 nan 4.420 nan 0.000 0.274 241 P C -0.718 176.178 177.300 -0.673 0.000 1.231 241 P CA -0.394 62.286 63.100 -0.699 0.000 0.790 241 P CB 0.598 31.468 31.700 -1.382 0.000 0.951 242 K N 2.318 122.390 120.400 -0.547 0.000 2.264 242 K HA 0.237 4.557 4.320 -0.000 0.000 0.277 242 K C -0.617 175.776 176.600 -0.345 0.000 1.067 242 K CA -0.148 55.951 56.287 -0.313 0.000 0.900 242 K CB 0.702 33.097 32.500 -0.175 0.000 1.124 242 K HN 0.534 nan 8.250 nan 0.000 0.469 243 W N 0.643 121.913 121.300 -0.051 0.000 2.576 243 W HA 0.490 5.150 4.660 -0.000 0.000 0.360 243 W C 0.158 176.685 176.519 0.014 0.000 1.109 243 W CA -0.865 56.475 57.345 -0.009 0.000 1.237 243 W CB 1.672 31.146 29.460 0.023 0.000 1.369 243 W HN 0.443 nan 8.180 nan 0.000 0.609 244 A N 1.760 124.760 122.820 0.299 0.000 2.294 244 A HA 0.614 4.934 4.320 -0.000 0.000 0.330 244 A C -0.259 177.445 177.584 0.200 0.000 1.133 244 A CA -0.790 51.363 52.037 0.193 0.000 0.836 244 A CB 0.919 20.001 19.000 0.137 0.000 1.190 244 A HN 0.648 nan 8.150 nan 0.000 0.492 245 R N 1.076 121.681 120.500 0.174 0.000 2.340 245 R HA 0.226 4.566 4.340 -0.000 0.000 0.300 245 R C -0.538 175.849 176.300 0.146 0.000 1.069 245 R CA -0.329 55.880 56.100 0.181 0.000 0.984 245 R CB 0.407 30.823 30.300 0.193 0.000 1.003 245 R HN 0.741 nan 8.270 nan 0.000 0.459 246 Q N 1.957 121.838 119.800 0.134 0.000 2.260 246 Q HA 0.069 4.409 4.340 -0.000 0.000 0.242 246 Q C -0.602 175.477 176.000 0.132 0.000 0.932 246 Q CA -0.091 55.768 55.803 0.094 0.000 0.891 246 Q CB 1.143 29.903 28.738 0.037 0.000 1.222 246 Q HN 0.657 nan 8.270 nan 0.000 0.453 247 D N 0.526 120.988 120.400 0.104 0.000 2.345 247 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 247 D C 0.392 176.793 176.300 0.169 0.000 1.108 247 D CA -0.125 53.962 54.000 0.145 0.000 0.894 247 D CB 0.595 41.446 40.800 0.085 0.000 1.203 247 D HN 0.298 nan 8.370 nan 0.000 0.430 248 F N 1.291 121.214 119.950 -0.045 0.000 2.293 248 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 248 F C 2.750 178.495 175.800 -0.092 0.000 1.086 248 F CA 0.876 58.827 58.000 -0.083 0.000 1.375 248 F CB -0.515 38.426 39.000 -0.098 0.000 1.045 248 F HN 0.389 nan 8.300 nan 0.000 0.516 249 S N -0.402 115.355 115.700 0.095 0.000 2.399 249 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 249 S C 2.070 176.652 174.600 -0.031 0.000 1.022 249 S CA 1.400 59.612 58.200 0.020 0.000 0.983 249 S CB -0.541 62.672 63.200 0.022 0.000 0.803 249 S HN 0.504 nan 8.310 nan 0.000 0.480 250 K N 0.645 121.023 120.400 -0.037 0.000 2.211 250 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 250 K C 1.870 178.391 176.600 -0.132 0.000 1.052 250 K CA 0.794 57.041 56.287 -0.067 0.000 0.973 250 K CB -0.068 32.406 32.500 -0.043 0.000 0.766 250 K HN 0.313 nan 8.250 nan 0.000 0.466 251 V N 1.270 121.067 119.914 -0.195 0.000 2.283 251 V HA -0.128 3.992 4.120 -0.000 0.000 0.243 251 V C 1.240 177.134 176.094 -0.333 0.000 1.039 251 V CA 1.481 63.584 62.300 -0.329 0.000 1.016 251 V CB 0.302 31.781 31.823 -0.573 0.000 0.650 251 V HN 0.323 nan 8.190 nan 0.000 0.449 252 V N -1.861 117.869 119.914 -0.307 0.000 2.271 252 V HA 0.404 4.524 4.120 -0.000 0.000 0.259 252 V C -1.324 174.669 176.094 -0.168 0.000 1.030 252 V CA -1.544 60.593 62.300 -0.271 0.000 0.957 252 V CB 0.379 31.994 31.823 -0.348 0.000 1.186 252 V HN 0.245 nan 8.190 nan 0.000 0.471 253 P HA -0.085 nan 4.420 nan 0.000 0.217 253 P C -1.297 175.962 177.300 -0.069 0.000 1.151 253 P CA 2.071 65.119 63.100 -0.087 0.000 0.849 253 P CB -0.898 30.753 31.700 -0.081 0.000 0.787 254 P HA 0.061 nan 4.420 nan 0.000 0.230 254 P C 0.622 177.901 177.300 -0.036 0.000 1.168 254 P CA 0.140 63.209 63.100 -0.051 0.000 0.793 254 P CB -0.150 31.518 31.700 -0.052 0.000 0.851 255 L N 1.777 122.961 121.223 -0.065 0.000 2.416 255 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 255 L C 0.338 177.202 176.870 -0.011 0.000 1.161 255 L CA -0.607 54.205 54.840 -0.047 0.000 0.845 255 L CB -0.283 41.681 42.059 -0.157 0.000 1.119 255 L HN -0.024 nan 8.230 nan 0.000 0.464 256 D N 2.578 123.005 120.400 0.044 0.000 2.372 256 D HA 0.014 4.654 4.640 -0.000 0.000 0.243 256 D C 0.717 177.036 176.300 0.031 0.000 1.297 256 D CA -0.199 53.833 54.000 0.052 0.000 0.958 256 D CB 0.445 41.302 40.800 0.096 0.000 1.114 256 D HN 0.494 nan 8.370 nan 0.000 0.496 257 E N -0.289 119.933 120.200 0.037 0.000 2.118 257 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 257 E C 1.441 178.066 176.600 0.042 0.000 0.992 257 E CA 1.070 57.486 56.400 0.027 0.000 0.804 257 E CB -0.254 29.463 29.700 0.028 0.000 0.741 257 E HN 0.503 nan 8.360 nan 0.000 0.458 258 D N -0.326 120.133 120.400 0.099 0.000 2.117 258 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 258 D C 1.939 178.224 176.300 -0.026 0.000 0.982 258 D CA 1.396 55.506 54.000 0.185 0.000 0.828 258 D CB -0.425 40.563 40.800 0.314 0.000 0.967 258 D HN 0.284 nan 8.370 nan 0.000 0.464 259 G N 0.774 109.455 108.800 -0.200 0.000 2.418 259 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 259 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 259 G C 1.748 176.458 174.900 -0.318 0.000 1.158 259 G CA 0.307 45.016 45.100 -0.652 0.000 0.771 259 G HN 0.218 nan 8.290 nan 0.000 0.545 260 R N 0.673 121.079 120.500 -0.157 0.000 2.096 260 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 260 R C 3.085 179.304 176.300 -0.134 0.000 1.127 260 R CA 1.592 57.649 56.100 -0.072 0.000 0.968 260 R CB -0.339 29.962 30.300 0.002 0.000 0.861 260 R HN 0.535 nan 8.270 nan 0.000 0.440 261 S N 0.993 116.625 115.700 -0.113 0.000 2.402 261 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 261 S C 1.988 176.507 174.600 -0.134 0.000 1.021 261 S CA 0.758 58.903 58.200 -0.093 0.000 0.974 261 S CB -0.214 63.022 63.200 0.059 0.000 0.800 261 S HN 0.219 nan 8.310 nan 0.000 0.484 262 L N 1.319 122.350 121.223 -0.320 0.000 2.005 262 L HA 0.170 4.510 4.340 -0.000 0.000 0.207 262 L C 2.289 179.035 176.870 -0.206 0.000 1.072 262 L CA 1.764 56.284 54.840 -0.534 0.000 0.744 262 L CB -1.186 40.367 42.059 -0.845 0.000 0.895 262 L HN 0.401 nan 8.230 nan 0.000 0.433 263 L N -0.703 120.472 121.223 -0.081 0.000 2.042 263 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 263 L C 2.705 179.553 176.870 -0.037 0.000 1.076 263 L CA 2.184 57.037 54.840 0.021 0.000 0.749 263 L CB -1.048 40.989 42.059 -0.038 0.000 0.893 263 L HN 0.532 nan 8.230 nan 0.000 0.432 264 S N -1.086 114.497 115.700 -0.195 0.000 2.359 264 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 264 S C 1.958 176.226 174.600 -0.553 0.000 1.035 264 S CA 1.747 59.658 58.200 -0.483 0.000 1.018 264 S CB -0.313 62.463 63.200 -0.708 0.000 0.876 264 S HN 0.717 nan 8.310 nan 0.000 0.448 265 Q N -0.362 119.171 119.800 -0.446 0.000 2.291 265 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 265 Q C 2.147 177.999 176.000 -0.248 0.000 0.970 265 Q CA 1.194 56.721 55.803 -0.459 0.000 0.876 265 Q CB -0.162 28.489 28.738 -0.145 0.000 0.935 265 Q HN 0.623 nan 8.270 nan 0.000 0.455 266 M N -0.525 118.985 119.600 -0.150 0.000 2.388 266 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 266 M C 0.575 176.835 176.300 -0.067 0.000 1.088 266 M CA 0.658 55.930 55.300 -0.047 0.000 1.134 266 M CB 0.387 32.978 32.600 -0.015 0.000 1.384 266 M HN 0.084 nan 8.290 nan 0.000 0.447 267 L N -0.264 120.861 121.223 -0.163 0.000 2.791 267 L HA 0.176 4.516 4.340 -0.000 0.000 0.239 267 L C -0.083 176.832 176.870 0.074 0.000 1.203 267 L CA 0.095 54.803 54.840 -0.220 0.000 1.002 267 L CB -1.035 40.834 42.059 -0.316 0.000 1.295 267 L HN 0.063 nan 8.230 nan 0.000 0.504 268 H N -1.352 117.762 119.070 0.072 0.000 2.803 268 H HA 0.046 4.602 4.556 -0.000 0.000 0.330 268 H C 0.858 176.183 175.328 -0.006 0.000 1.057 268 H CA 0.239 56.299 56.048 0.020 0.000 1.458 268 H CB 0.507 30.274 29.762 0.008 0.000 1.470 268 H HN 0.182 nan 8.280 nan 0.000 0.560 269 Y N 0.765 121.102 120.300 0.061 0.000 2.081 269 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 269 Y C 1.426 176.678 175.900 -1.080 0.000 1.163 269 Y CA 1.165 59.017 58.100 -0.414 0.000 1.135 269 Y CB 0.264 38.571 38.460 -0.256 0.000 0.970 269 Y HN 0.541 nan 8.280 nan 0.000 0.498 270 D N 0.225 120.232 120.400 -0.655 0.000 2.363 270 D HA 0.007 4.647 4.640 -0.000 0.000 0.263 270 D C -1.946 174.176 176.300 -0.298 0.000 1.258 270 D CA -1.725 51.849 54.000 -0.711 0.000 0.907 270 D CB 1.165 41.808 40.800 -0.261 0.000 1.107 270 D HN 0.035 nan 8.370 nan 0.000 0.495 271 P HA -0.125 nan 4.420 nan 0.000 0.217 271 P C 0.791 178.110 177.300 0.032 0.000 1.148 271 P CA 0.978 64.064 63.100 -0.024 0.000 0.828 271 P CB 0.262 31.998 31.700 0.060 0.000 0.783 272 N N -1.114 117.606 118.700 0.032 0.000 2.457 272 N HA -0.032 4.708 4.740 -0.000 0.000 0.180 272 N C 1.297 176.835 175.510 0.047 0.000 1.050 272 N CA 0.777 53.857 53.050 0.049 0.000 0.906 272 N CB 0.008 38.530 38.487 0.059 0.000 0.968 272 N HN 0.322 nan 8.380 nan 0.000 0.445 273 K N 0.626 121.044 120.400 0.031 0.000 2.334 273 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 273 K C 0.810 177.510 176.600 0.165 0.000 1.045 273 K CA -0.237 56.081 56.287 0.052 0.000 1.004 273 K CB 0.619 33.083 32.500 -0.060 0.000 0.837 273 K HN 0.027 nan 8.250 nan 0.000 0.510 274 R N 2.225 122.820 120.500 0.158 0.000 2.570 274 R HA 0.069 4.409 4.340 -0.000 0.000 0.277 274 R C 0.018 176.403 176.300 0.141 0.000 1.039 274 R CA -0.024 56.186 56.100 0.183 0.000 1.065 274 R CB 0.238 30.636 30.300 0.165 0.000 0.964 274 R HN 0.081 nan 8.270 nan 0.000 0.428 275 I N 3.300 123.943 120.570 0.123 0.000 2.813 275 I HA -0.085 4.085 4.170 -0.000 0.000 0.287 275 I C 0.285 176.473 176.117 0.119 0.000 1.196 275 I CA 0.501 61.870 61.300 0.115 0.000 1.421 275 I CB 0.751 38.811 38.000 0.100 0.000 1.365 275 I HN 0.835 nan 8.210 nan 0.000 0.591 276 S N 5.669 121.439 115.700 0.117 0.000 2.652 276 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 276 S C 0.918 175.595 174.600 0.128 0.000 1.243 276 S CA -0.222 58.052 58.200 0.123 0.000 0.999 276 S CB 1.684 64.946 63.200 0.103 0.000 0.973 276 S HN 0.799 nan 8.310 nan 0.000 0.544 277 A N 1.379 124.286 122.820 0.146 0.000 1.898 277 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 277 A C 2.087 179.698 177.584 0.045 0.000 1.181 277 A CA 1.848 53.939 52.037 0.090 0.000 0.620 277 A CB -0.984 18.058 19.000 0.070 0.000 0.819 277 A HN 0.858 nan 8.150 nan 0.000 0.442 278 K N 0.447 120.879 120.400 0.054 0.000 2.026 278 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 278 K C 2.007 178.653 176.600 0.076 0.000 1.048 278 K CA 1.866 58.177 56.287 0.040 0.000 0.929 278 K CB -0.731 31.794 32.500 0.041 0.000 0.713 278 K HN 0.301 nan 8.250 nan 0.000 0.439 279 A N 0.638 123.517 122.820 0.098 0.000 1.908 279 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 279 A C 2.400 180.095 177.584 0.184 0.000 1.181 279 A CA 2.277 54.390 52.037 0.127 0.000 0.627 279 A CB -1.206 17.866 19.000 0.121 0.000 0.818 279 A HN 0.462 nan 8.150 nan 0.000 0.445 280 A N -0.404 122.528 122.820 0.186 0.000 1.978 280 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 280 A C 2.083 179.898 177.584 0.384 0.000 1.170 280 A CA 1.514 53.714 52.037 0.272 0.000 0.636 280 A CB -0.602 18.519 19.000 0.202 0.000 0.810 280 A HN 0.497 nan 8.150 nan 0.000 0.448 281 L N -1.256 120.087 121.223 0.199 0.000 2.275 281 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 281 L C 2.562 179.662 176.870 0.383 0.000 1.119 281 L CA 0.828 55.776 54.840 0.180 0.000 0.790 281 L CB -0.227 41.822 42.059 -0.018 0.000 0.919 281 L HN 0.427 nan 8.230 nan 0.000 0.443 282 A N -2.483 120.527 122.820 0.316 0.000 2.308 282 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 282 A C 0.809 178.569 177.584 0.293 0.000 1.216 282 A CA -0.225 51.973 52.037 0.268 0.000 0.864 282 A CB -0.508 18.593 19.000 0.168 0.000 0.902 282 A HN 0.269 nan 8.150 nan 0.000 0.499 283 H N 1.330 120.588 119.070 0.313 0.000 2.815 283 H HA 0.092 4.648 4.556 -0.000 0.000 0.350 283 H C -1.593 173.839 175.328 0.174 0.000 1.080 283 H CA -0.902 55.281 56.048 0.225 0.000 1.433 283 H CB 1.307 31.207 29.762 0.231 0.000 1.432 283 H HN 0.091 nan 8.280 nan 0.000 0.592 284 P HA -0.158 nan 4.420 nan 0.000 0.231 284 P C 1.401 178.774 177.300 0.121 0.000 1.158 284 P CA 0.826 63.947 63.100 0.034 0.000 0.763 284 P CB -0.297 31.360 31.700 -0.070 0.000 0.805 285 F N 0.035 120.025 119.950 0.066 0.000 2.234 285 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 285 F C 1.399 176.934 175.800 -0.441 0.000 1.087 285 F CA 1.026 58.888 58.000 -0.231 0.000 1.340 285 F CB -0.222 38.502 39.000 -0.459 0.000 1.031 285 F HN -0.282 nan 8.300 nan 0.000 0.500 286 F N 0.429 120.382 119.950 0.004 0.000 2.773 286 F HA 0.088 4.615 4.527 -0.000 0.000 0.304 286 F C 1.888 177.530 175.800 -0.263 0.000 1.129 286 F CA 0.063 57.919 58.000 -0.241 0.000 1.378 286 F CB -0.851 38.063 39.000 -0.144 0.000 1.095 286 F HN -0.019 nan 8.300 nan 0.000 0.565 287 Q N 0.586 120.339 119.800 -0.077 0.000 2.224 287 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 287 Q C 1.218 177.151 176.000 -0.112 0.000 0.970 287 Q CA 1.414 57.177 55.803 -0.066 0.000 0.865 287 Q CB -0.163 28.554 28.738 -0.034 0.000 0.922 287 Q HN 0.400 nan 8.270 nan 0.000 0.445 288 D N -1.452 118.850 120.400 -0.163 0.000 2.593 288 D HA 0.040 4.680 4.640 -0.000 0.000 0.241 288 D C -0.130 176.060 176.300 -0.184 0.000 1.257 288 D CA -0.332 53.577 54.000 -0.152 0.000 0.828 288 D CB -0.379 40.343 40.800 -0.131 0.000 1.049 288 D HN -0.010 nan 8.370 nan 0.000 0.490 289 V N 1.422 121.198 119.914 -0.231 0.000 2.740 289 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 289 V C 0.305 176.290 176.094 -0.181 0.000 1.054 289 V CA 0.841 62.995 62.300 -0.243 0.000 1.106 289 V CB 0.888 32.473 31.823 -0.397 0.000 0.957 289 V HN 0.618 nan 8.190 nan 0.000 0.486 290 T N 3.073 117.550 114.554 -0.128 0.000 2.696 290 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 290 T C -0.670 173.999 174.700 -0.051 0.000 1.095 290 T CA -0.875 61.176 62.100 -0.081 0.000 1.026 290 T CB 1.611 70.438 68.868 -0.069 0.000 1.390 290 T HN 0.641 nan 8.240 nan 0.000 0.513 291 K N 2.252 122.635 120.400 -0.028 0.000 2.679 291 K HA 0.383 4.703 4.320 -0.000 0.000 0.188 291 K C -2.372 174.217 176.600 -0.019 0.000 1.055 291 K CA -1.750 54.532 56.287 -0.009 0.000 1.006 291 K CB 0.516 33.027 32.500 0.020 0.000 1.317 291 K HN 0.508 nan 8.250 nan 0.000 0.584 292 P HA 0.080 nan 4.420 nan 0.000 0.274 292 P C -0.423 176.861 177.300 -0.026 0.000 1.256 292 P CA -0.546 62.533 63.100 -0.035 0.000 0.795 292 P CB 1.015 32.686 31.700 -0.048 0.000 1.038 293 V N -2.067 117.845 119.914 -0.002 0.000 2.483 293 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 293 V C -2.148 173.965 176.094 0.032 0.000 1.035 293 V CA -2.151 60.157 62.300 0.013 0.000 0.896 293 V CB 0.850 32.685 31.823 0.020 0.000 0.986 293 V HN 0.512 nan 8.190 nan 0.000 0.447 294 P HA 0.297 nan 4.420 nan 0.000 0.282 294 P C -1.070 176.292 177.300 0.103 0.000 1.249 294 P CA -0.139 63.008 63.100 0.078 0.000 0.806 294 P CB 0.814 32.477 31.700 -0.062 0.000 0.984 295 H N 2.805 121.942 119.070 0.112 0.000 2.872 295 H HA 0.371 4.927 4.556 -0.000 0.000 0.273 295 H C -0.496 174.911 175.328 0.132 0.000 1.205 295 H CA -0.310 55.794 56.048 0.093 0.000 1.342 295 H CB -0.593 29.226 29.762 0.094 0.000 1.469 295 H HN 0.209 nan 8.280 nan 0.000 0.487 296 L N 4.606 125.695 121.223 -0.224 0.000 2.357 296 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 296 L C 0.313 177.033 176.870 -0.250 0.000 1.080 296 L CA -1.040 53.705 54.840 -0.157 0.000 0.803 296 L CB 1.076 43.040 42.059 -0.158 0.000 1.174 296 L HN 0.527 nan 8.230 nan 0.000 0.443 297 R N 3.512 123.967 120.500 -0.075 0.000 2.320 297 R HA 0.544 4.884 4.340 -0.000 0.000 0.319 297 R C -0.593 175.704 176.300 -0.005 0.000 0.969 297 R CA -0.423 55.646 56.100 -0.051 0.000 0.857 297 R CB 0.881 31.203 30.300 0.037 0.000 1.160 297 R HN 0.535 nan 8.270 nan 0.000 0.491 298 L N 0.000 121.206 121.223 -0.028 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.842 54.840 0.004 0.000 0.813 298 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502